Change search
Refine search result
1234 1 - 50 of 190
CiteExportLink to result list
Permanent link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Rows per page
  • 5
  • 10
  • 20
  • 50
  • 100
  • 250
Sort
  • Standard (Relevance)
  • Author A-Ö
  • Author Ö-A
  • Title A-Ö
  • Title Ö-A
  • Publication type A-Ö
  • Publication type Ö-A
  • Issued (Oldest first)
  • Issued (Newest first)
  • Created (Oldest first)
  • Created (Newest first)
  • Last updated (Oldest first)
  • Last updated (Newest first)
  • Disputation date (earliest first)
  • Disputation date (latest first)
  • Standard (Relevance)
  • Author A-Ö
  • Author Ö-A
  • Title A-Ö
  • Title Ö-A
  • Publication type A-Ö
  • Publication type Ö-A
  • Issued (Oldest first)
  • Issued (Newest first)
  • Created (Oldest first)
  • Created (Newest first)
  • Last updated (Oldest first)
  • Last updated (Newest first)
  • Disputation date (earliest first)
  • Disputation date (latest first)
Select
The maximal number of hits you can export is 250. When you want to export more records please use the 'Create feeds' function.
  • 1. Abdullah, Omed Gh.
    et al.
    Tahir, Dana A.
    Kadir, K.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Kurdistan Institution for Strategic Studies and Scientific Research, Iraq.
    Optical and structural investigation of synthesized PVA/PbS nanocomposites2015In: Journal of materials science. Materials in electronics, ISSN 0957-4522, E-ISSN 1573-482X, Vol. 26, no 9, p. 6939-6944Article in journal (Refereed)
    Abstract [en]

    Polymer nanocomposite based on polyvinyl alcohol (PVA) and lead sulfide (PbS) in the average radius of (1.88-2.23) nm, have been synthesized using the chemical reduction rote and solution casting technique for different concentrations of PbS. The characterization of the polymer nanocomposite films were carried out using UV-visible spectroscopy, SEM, and XRD. The effect of various concentration of PbS NP on the optical properties of the composite has been studied to understand the optimum conditions for the synthesis process. The nanocomposite film shows high UV and visible light absorptions in the wavelength range of (200-500) nm, which correspond to the characteristics of the PbS NPs. The significant decreasing trend of the direct allowed band gap of the nanocomposite was observed upon increasing the Pb source concentration, from (6.27 eV) for pure PVA to (2.34 eV) for 0.04 M PbS concentration, which is much higher than the energy gap of bulk PbS value (0.41 eV). The calculated values of the static refractive index of Cauchy dispersion model were in the range of (1.09-1.20). X-ray diffraction analysis confirmed the cubic nanocrystalline PbS phase formation.

  • 2.
    Abebe, Mihret
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Hedin, Niklas
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Bacsik, Zoltan
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Spherical and Porous Particles of Calcium Carbonate Synthesized with Food Friendly Polymer Additives2015In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 15, no 8, p. 3609-3616Article in journal (Refereed)
    Abstract [en]

    Porous calcium carbonate particles were synthesized by adding solutions of Ca2+ to solutions of CO32- containing polymeric additives. Under optimized conditions well-defined aggregates of the anhydrous polymorph vaterite formed. A typical sample of these micrometer-sized aggregates had: a pore volume of 0.1 cm(3)/g, a pore width of similar to 10 nm, and a specific surface area of similar to 25-30 m(2)/ g. Only one mixing Order (calcium to carbonate) allowed the formation of vaterite, which was ascribed to the buffering capacity and relatively high pH of the CO32- solution. Rapid addition of the calcium chloride solution and rapid stirring promoted the formation of vaterite, due to the high supersaturation levels achieved. With xanthan gum, porous and micrometer-sized vaterite aggregates could be synthesized over a wide range of synthetic conditions. For the Other food grade polymers, hydroxypropyl methylcellulose (HPMC), methylcellulose (MC), and sodium carboxyl methylcellulose, several intensive and extensive synthetic parameters had to be optimized to obtain pure vaterite and porous aggregates. HPMC and MC allowed well-defined spherical micrometer-sited particles to form. We expect that these spherical and porous particles of vaterite could be relevant to model studies as well as a controlled delivery of particularly large molecules.

  • 3. Afzal, Muhammad
    et al.
    Saleemi, Mohsin
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). KTH Royal Institute of Technology, Sweden.
    Wang, Baoyuan
    Xia, Chen
    Zhang, Wei
    He, Yunjuan
    Jayasuriya, Jeevan
    Zhu, Bin
    Fabrication of novel electrolyte-layer free fuel cell with semi-ionic conductor (Ba0.5Sr0.5Co0.8Fe0.2O3-delta- Sm0.2Ce0.8O1.9) and Schottky barrier2016In: Journal of Power Sources, ISSN 0378-7753, E-ISSN 1873-2755, Vol. 328, p. 136-142Article in journal (Refereed)
    Abstract [en]

    Perovskite Ba0.5Sr0.5Co0.8Fe0.2O3-delta (BSCF) is synthesized via a chemical co-precipitation technique for a low temperature solid oxide fuel cell (LTSOFC) (300-600 degrees C) and electrolyte-layer free fuel cell (EFFC) in a comprehensive study. The EFFC with a homogeneous mixture of samarium doped ceria (SDC): BSCF (60%:40% by weight) which is rather similar to the cathode (SDC: BSCF in 50%:50% by weight) used for a three layer SOFC demonstrates peak power densities up to 655 mW/cm(2), while a three layer (anode/ electrolyte/cathode) SOFC has reached only 425 mW/cm(2) at 550 degrees C. Chemical phase, crystal structure and morphology of the as-prepared sample are characterized by X-ray diffraction and field emission scanning electron microscopy coupled with energy dispersive spectroscopy. The electrochemical performances of 3-layer SOFC and EFFC are studied by electrochemical impedance spectroscopy (EIS). As-prepared BSCF has exhibited a maximum conductivity above 300 S/cm at 550 degrees C. High performance of the EFFC device corresponds to a balanced combination between ionic and electronic (holes) conduction characteristic. The Schottky barrier prevents the EFFC from the electronic short circuiting problem which also enhances power output. The results provide a new way to produce highly effective cathode materials for LTSOFC and semiconductor designs for EFFC functions using a semiconducting-ionic material.

  • 4.
    Agthe, Michael
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Wetterskog, Erik
    Bergström, Lennart
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Following the Assembly of Iron Oxide Nanocubes by Video Microscopy and Quartz Crystal Microbalance with Dissipation Monitoring2017In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 33, no 1, p. 303-310Article in journal (Refereed)
    Abstract [en]

    We have studied the growth of ordered arrays by evaporation-induced self-assembly of iron oxide nanocubes with edge lengths of 6.8 and 10.1 nm using video microscopy (VM) and quartz crystal microbalance with dissipation monitoring (QCM-D). Ex situ electron diffraction of the ordered arrays demonstrates that the crystal axes of the nanocubes are coaligned and confirms that the ordered arrays are mesocrystals. Time-resolved video microscopy shows that growth of the highly ordered arrays at slow solvent evaporation is controlled by particle diffusion and can be described by a simple growth model. The growth of each mesocrystal depends only on the number of nanoparticles within the accessible region irrespective of the relative time of formation. The mass of the dried mesocrystals estimated from the analysis of the bandwidth-shift-to-frequency-shift ratio correlates well with the total mass of the oleate-coated nanoparticles in the deposited dispersion drop.

  • 5. Amaya, Andrew J.
    et al.
    Pathak, Harshad
    Modak, Viraj P.
    Laksmono, Hartawan
    Loh, N. Duane
    Sellberg, Jonas A.
    Stockholm University, Faculty of Science, Department of Physics. SLAC National Accelerator Laboratory, United States; KTH Royal Institute of Technology, Sweden.
    Sierra, Raymond G.
    McQueen, Trevor A.
    Hayes, Matt J.
    Williams, Garth J.
    Messerschmidt, Marc
    Boutet, Sebastien
    Bogan, Michael J.
    Nilsson, Anders
    Stockholm University, Faculty of Science, Department of Physics. SLAC National Acceleratory Laboratory, United States.
    Stan, Claudiu A.
    Wyslouzil, Barbara E.
    How Cubic Can Ice Be?2017In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 8, no 14, p. 3216-3222Article in journal (Refereed)
    Abstract [en]

    Using an X-ray laser, we investigated the crystal structure of ice formed by homogeneous ice nucleation in deeply supercooled water nanodrops (r approximate to 10 nm) at similar to 225 K The nanodrops were formed by condensation of vapor in a supersonic nozzle, and the ice was probed within 100 mu s of freezing using femtosecond wide-angle X-ray scattering at the Linac Coherent Light Source free-electron X-ray laser. The X-ray diffraction spectra indicate that this ice has a metastable, predominantly cubic structure; the shape of the first ice diffraction peak suggests stacking-disordered ice with a cubicity value, chi, in the range of 0.78 +/- 0.05. The cubicity value determined here is higher than those determined in experiments with micron-sized drops but comparable to those found in molecular dynamics simulations. The high cubicity is most likely caused by the extremely low freezing temperatures and by the rapid freezing, which occurs on a similar to 1 mu s time scale in single nanodroplets.

  • 6. An, Di
    et al.
    Li, Hezhen
    Xie, Zhipeng
    Zhu, Tianbin
    Luo, Xudong
    Shen, Zhijian
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Tsinghua University, China.
    Ma, Jing
    Additive manufacturing and characterization of complex Al2O3 parts based on a novel stereolithography method2017In: International Journal of Applied Ceramic Technology, ISSN 1546-542X, E-ISSN 1744-7402, Vol. 14, no 5, p. 836-844Article in journal (Refereed)
    Abstract [en]

    In this work, we prepared Al2O3 ceramic green parts with complex geometry and architecture using an additive manufacturing process based on stereolithography. The rheological and thermal behavior of Al2O3 slurry was firstly examined and used to establish the conditions for molding and debinding. As opposed to previous researches that only focused on manufacture techniques, the sintering behavior and densification process were systematically investigated. In addition, special attentions were paid to the evolution of microstructure between green bodies and sintered parts. The results showed that debound parts were equipped with uniform particle packing and narrow pore size distribution. The dimensions of the Al2O3 parts changed anisotropically with the different processing steps. The densification process was greatly accelerated by the decrease in pore size and annihilating of interconnected pores in which significant grain growth was observed above 1450 degrees C. The sintered part also had a homogeneous microstructure and no interface between adjacent layers. High densification (relative density of 99.1%) and much desirable Vickers hardness (17.9 GPa) of Al2O3 parts were achieved at the sintering temperature of 1650 degrees C.

  • 7.
    Andersson, Linnéa
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Larsson, Per Tomas
    Department of Fibre and Polymer Technology, School of Chemical Science and Engineering, Royal Institute of Technology.
    Wågberg, Lars
    Department of Fibre and Polymer Technology, School of Chemical Science and Engineering, Royal Institute of Technology.
    Bergström, Lennart
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Wallenberg Wood Science Center, Stockholm.
    Evaluating pore space in macroporous ceramics with water-based porosimetry2013In: Journal of The American Ceramic Society, ISSN 0002-7820, E-ISSN 1551-2916, Vol. 96, no 6, p. 1916-1922Article in journal (Refereed)
    Abstract [en]

    We show that water-based porosimetry (WBP), a facile, simple, and nondestructive porosimetry technique, accurately evaluates both the pore size distribution and throat size distribution of sacrificially templated macroporous alumina. The pore size distribution and throat size distribution derived from the WBP evaluation in uptake (imbibition) and release (drainage) mode, respectively, were corroborated by mercury porosimetry and X-ray micro-computed tomography (μ-CT). In contrast with mercury porosimetry, the WBP also provided information on the presence of “dead-end pores” in the macroporous alumina.

  • 8.
    Apostolopoulou-Kalkavoura, Varvara
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Gordeyeva, Korneliya
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Lavoine, Nathalie
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Bergström, Lennart
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Thermal conductivity of hygroscopic foams based on cellulose nanofibrils and a nonionic polyoxamer2018In: Cellulose (London), ISSN 0969-0239, E-ISSN 1572-882X, Vol. 25, no 2, p. 1117-1126Article in journal (Refereed)
    Abstract [en]

    Nanocellulose-based lightweight foams are promising alternatives to fossil-based insulation materials for energy-efficient buildings. The properties of cellulose-based materials are strongly influenced by moisture and there is a need to assess and better understand how the thermal conductivity of nanocellulose-based foams depends on the relative humidity and temperature. Here, we report a customized setup for measuring the thermal conductivity of hydrophilic materials under controlled temperature and relative humidity conditions. The thermal conductivity of isotropic foams based on cellulose nanofibrils and a nonionic polyoxamer, and an expanded polystyrene foam was measured over a wide range of temperatures and relative humidity. We show that a previously developed model is unable to capture the strong relative humidity dependence of the thermal conductivity of the hygroscopic, low-density nanocellulose- and nonionic polyoxamer-based foam. Analysis of the moisture uptake and moisture transport was used to develop an empirical model that takes into consideration the moisture content and the wet density of the investigated foam. The new empirical model could predict the thermal conductivity of a foam with a similar composition but almost 3 times higher density. Accurate measurements of the thermal conductivity at controlled temperature and relative humidity and availability of simple models to better predict the thermal conductivity of hygroscopic, low-density foams are necessary for the development of nanocellulose-based insulation materials.

  • 9. Battiston, S.
    et al.
    Boldrini, S.
    Saleemi, Mohsin
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). KTH Royal Institute of Technology, Sweden.
    Famengo, A.
    Fiameni, S.
    Toprak, M. S.
    Fabrizio, M.
    Influence of Al and Mg Addition on Thermoelectric Properties of Higher Manganese Silicides Obtained by Reactive Sintering2017In: Journal of Nanoscience and Nanotechnology, ISSN 1533-4880, E-ISSN 1533-4899, Vol. 17, no 3, p. 1668-1673Article in journal (Refereed)
    Abstract [en]

    Higher manganese silicides (HMS), represented by MnSix (x = 1.71-1.75), are promising p-type candidates for thermoelectric (TE) energy harvesting systems at intermediate temperature range. The materials are very attractive as they may replace lead based compounds due to their nontoxicity, low cost of starting materials, and high thermal and chemical stability. Dense pellets were obtained through fast reactive sintering by spark plasma sintering (SPS). The addition -or nanoinclusion, of Al and Mg permitted the figure of merit enhancement of the material obtained with this technique, reaching the highest value of 0.40 at 600 degrees C. Morphology, composition and crystal structure of the samples were characterized by electron microscopies, energy dispersive X-ray spectroscopy, and X-ray diffraction analyses, respectively.

  • 10. Bejhed, Rebecca S.
    et al.
    Strömme, Maria
    Svedlindh, Peter
    Ahlford, Annika
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics. Stockholm University, Science for Life Laboratory (SciLifeLab).
    Strömberg, Mattias
    Magnetic nanobeads present during enzymatic amplification and labeling for a simplified DNA detection protocol based on AC susceptometry2015In: AIP Advances, ISSN 2158-3226, E-ISSN 2158-3226, Vol. 5, no 12, article id 127139Article in journal (Refereed)
    Abstract [en]

    Magnetic biosensors are promising candidates for low-cost point-of-care biodiagnostic devices. For optimal efficiency it is crucial to minimize the time and complexity of the assay protocol including target recognition, amplification, labeling and read-out. In this work, possibilities for protocol simplifications for a DNA biodetection principle relying on hybridization of magnetic nanobeads to rolling circle amplification (RCA) products are investigated. The target DNA is recognized through a padlock ligation assay resulting in DNA circles serving as templates for the RCA process. It is found that beads can be present during amplification without noticeably interfering with the enzyme used for RCA (phi29 polymerase). As a result, the bead-coil hybridization can be performed immediately after amplification in a one-step manner at elevated temperature within a few minutes prior to read-out in an AC susceptometer setup, i.e. a combined protocol approach. Moreover, by recording the phase angle xi = arctan(chi ''/chi'), where chi and chi '' are the in-phase and out-of-phase components of the AC susceptibility, respectively, at one single frequency the total assay time for the optimized combined protocol would be no more than 1.5 hours, often a relevant time frame for diagnosis of cancer and infectious disease. Also, applying the phase angle method normalization of AC susceptibility data is not needed. These findings are useful for the development of point-of-care biodiagnostic devices relying on bead-coil binding and magnetic AC susceptometry.

  • 11. Bejhed, Rebecca S.
    et al.
    Tian, Bo
    Eriksson, Kristofer
    Brucas, Rimantas
    Oscarsson, Sven
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Strömberg, Mattias
    Svedlindh, Peter
    Gunnarsson, Klas
    Magnetophoretic Transport Line System for Rapid On-Chip Attomole Protein Detection2015In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 31, no 37, p. 10296-10302Article in journal (Refereed)
    Abstract [en]

    A lab-on-a-chip traveling wave magnetophoresis approach for sensitive and rapid protein detection is reported. In this method, a chip-based magnetic microarray comprising lines of micrometer-sized thin film magnetic elements was used to control the movement of magnetic beads (MBs). The MBs and the chip were functionalized, forming a sandwich-type assay. The MBs were transported across a detection area, and the presence of target molecules resulted in the immobilization of MBs within this area. Target quantification was accomplished by MB counting in the detection area using an optical microscope. In order to demonstrate the versatility of the microarray, biotinylated antiavidin was selected as the target protein. In this case, avidin-functionalized MBs and an avidin-functionalized detection area were used. With a total assay time of 1 to 1.5 h (depending on the labeling approach used), a limit of detection in the attomole range was achieved. Compared to on-chip surface plasmon resonance biodetection systems, our method has a larger dynamic range and is about a factor of 500 times more sensitive. Furthermore, our MB transportation system can operate in any chip-based biosensor platform, thereby significantly improving traditional biosensors.

  • 12.
    Biendicho, Jordi Jacas
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). STFC Rutherford Appleton Laboratory, England.
    Roberts, Matthew
    Noréus, Dag
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Lagerqvist, Ulrika
    Smith, Ronald I.
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Norberg, Stefan T.
    Eriksson, Sten G.
    Hull, Stephen
    In situ investigation of commercial Ni(OH)(2) and LaNi5-based electrodes by neutron powder diffraction2015In: Journal of Materials Research, ISSN 0884-2914, E-ISSN 2044-5326, Vol. 30, no 3, p. 407-416Article in journal (Refereed)
    Abstract [en]

    Electrochemical reactions at both positive and negative electrodes in a nickel metal hydride (Ni-MH) battery during charge have been investigated by in situ neutron powder diffraction. Commercially available beta-Ni(OH)(2) and LaNi5-based powders were used in this experiment as positive and negative electrodes, respectively. Exchange of hydrogen by deuterium for the beta-Ni(OH)(2) electrode was achieved by ex situ cycling of the cell prior to in situ measurements. Neutron diffraction data collected in situ show that the largest amount of deuterium contained at the positive electrode is de-intercalated from the electrode with no phase transformation involved up to similar to 100 mA h/g and, in addition, the 110 peak width for the positive electrode increases on charge. The negative electrode of composition MmNi(3.6)Al(0.4)Mn(0.3)Co(0.7), where Mm = Mischmetal, exhibits a phase transformation to an intermediate hydride gamma phase first and then to the beta phase on charge. Unit cell dimensions and phase fractions have been investigated by Rietveld refinement of the crystal structure.

  • 13. Boily, Jean-Francois
    et al.
    Yesilbas, Merve
    Uddin, Munshi Md. Musleh
    Lu, Baiqing
    Trushkina, Yulia
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Salazar-Alvarez, German
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Thin Water Films at Multifaceted Hematite Particle Surfaces2015In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 31, no 48, p. 13127-13137Article in journal (Refereed)
    Abstract [en]

    Mineral surfaces exposed to moist air stabilize nanometer- to micrometer-thick water films. This study resolves the nature of thin water film formation at multifaceted hematite (alpha-Fe2O3) nanoparticle surfaces with crystallographic faces resolved by selected area electron diffraction. Dynamic vapor adsorption (DVA) in the 0-19 Torr range at 298 K showed that these particles stabilize water films consisting of up to 4-5 monolayers. Modeling of these data predicts water loadings in terms of an adsorption regime (up to 16 H2O/nm(2)) involving direct water binding to hematite surface sites, and of a condensation regime (up to 34 H2O/nm(2)) involving water binding to hematite-bound water nanodusters. Vibration spectroscopy identified the predominant hematite surface hydroxo groups (-OH, mu-OH, mu(3)-OH) through which first layer water molecules formed hydrogen bonds, as well as surface iron sites directly coordinating water molecules (i.e., as geminal eta-(OH2)(2) sites). Chemometric analyses of the vibration spectra also revealed a strong correspondence in the response of hematite surface hydroxo groups to DVA-derived water loadings. These findings point to a near-saturation of the hydrogen-bonding environment of surface hydroxo groups at a partial water vapor pressure of similar to 8 Torr (similar to 40% relative humidity). Classical molecular dynamics (MD) resolved the interfacial water structures and hydrogen bonding populations at five representative crystallographic faces expressed in these nanoparticles. Simulations of single oriented slabs underscored the individual roles of all (hydro)oxo groups in donating and accepting hydrogen bonds with first layer water in the adsorption regime. These analyses pointed to the preponderance of hydrogen bond-donating -OH groups in the stabilization of thin water films. Contributions of mu-OH and mu(3)-OH groups are secondary, yet remain essential in the stabilization of thin water films. MD simulations also helped resolve crystallographic controls on water water interactions occurring in the condensation regime. Water water hydrogen bond populations are greatest on the (001) face, and decrease in importance in the order (001) > (012) approximate to (110) > (014) >> (100). Simulations of a single (similar to 5 nm x similar to 6 nm x similar to 6 nm) nanometric hematite particle terminated by the (001), (110), (012), and (100) faces also highlighted the key roles that sites at particle edges play in interconnecting thin water films grown along contiguous crystallographic faces. Hydroxo water hydrogen bond populations showed that edges were the preferential loci of binding. These simulations also suggested that equilibration times for water binding at edges were slower than on crystallographic faces. In this regard, edges, and by extension roughened surfaces, are expected to play commanding roles in the stabilization of thin water films. Thus, in focusing on the properties of nanometric-thick water layers at hematite surfaces, this study revealed the nature of interactions between water and multifaced particle surfaces. Our results pave the way for furthering our understanding of mineral-thin water film interfacial structure and reactivity on a broader range of materials.

  • 14.
    Brandt, Erik G.
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Agosta, Lorenzo
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Lyubartsev, Alexander P.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Reactive wetting properties of TiO2 nanoparticles predicted by ab initio molecular dynamics simulations2016In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 8, no 27, p. 13385-13398Article in journal (Refereed)
    Abstract [en]

    Small-sized wet TiO2 nanoparticles have been investigated by ab initio molecular dynamics simulations. Chemical and physical adsorption of water on the TiO2-water interface was studied as a function of water content, ranging from dry nanoparticles to wet nanoparticles with monolayer coverage of water. The surface reactivity was shown to be a concave function of water content and driven by surface defects. The local coordination number at the defect was identified as the key factor to decide whether water adsorption proceeds through dissociation or physisorption on the surface. A consistent picture of TiO2 nanoparticle wetting at the microscopic level emerges, which corroborates existing experimental data and gives further insight into the molecular mechanisms behind nanoparticle wetting. These calculations will facilitate the engineering of metal oxide nanoparticles with a controlled catalytic water activity.

  • 15.
    Brandt, Erik G.
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Lyubartsev, Alexander P.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Molecular Dynamics Simulations of Adsorption of Amino Acid Side Chain Analogues and a Titanium Binding Peptide on the TiO2 (100) Surface2015In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, no 32, p. 18126-18139Article in journal (Refereed)
    Abstract [en]

    Adsorption profiles and adsorption free energies were determined for the side chain analogues of the 20 naturally occurring amino acids and a titanium binding peptide on the TiO2 (100) surface. Microsecond simulations with umbrella sampling and metadynamics were used to sample the free energy barriers associated with desolvation of strongly bound water molecules at the TiO2 surface. Polar and aromatic side chain analogues that hydrogen bond either to surface waters or directly to the metal oxide surface were found to be the strongest binders. Further, adsorption simulations of a 6 residue titanium binding peptide identified two binding modes on TiO2 (100). The peptide structure with lowest free energy was shown to be stabilized by a salt bridge between the end termini. A comparison between the free energies of the side chain analogues of the peptide sequence and the peptide itself shows that the free energy contributions are not additive. The simulations emphasize that tightly bound surface waters play a key role for peptide and protein structures when bound to inorganic surfaces in biological environments.

  • 16.
    Brandt, Erik G.
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Lyubartsev, Alexander P.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Systematic Optimization of a Force Field for Classical Simulations of TiO2-Water Interfaces2015In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, no 32, p. 18110-18125Article in journal (Refereed)
    Abstract [en]

    Atomistic force field parameters were developed for the TiO2-water interface by systematic optimization with respect to experimentally determined crystal structures (lattice parameters) and surface thermodynamics (water adsorption enthalpy). Optimized force field parameters were determined for the two cases where TiO2 was modeled with or without covalent bonding. The nonbonded TiO2 model can be used to simulate different TiO2 phases, while the bonded TiO2 model is particularly useful for simulations of nanosized TiO2 and biomatter, including protein-surface and nanoparticle-biomembrane simulations. The procedure is easily generalized to parametrize interactions between other inorganic surfaces and biomolecules.

  • 17. Candelario, Victor M.
    et al.
    Moreno, Rodrigo
    Shen, Zhijian
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Guiberteau, Fernando
    Ortiz, Angel L.
    Liquid-phase assisted spark-plasma sintering of SiC nanoceramics and their nanocomposites with carbon nanotubes2017In: Journal of the European Ceramic Society, ISSN 0955-2219, E-ISSN 1873-619X, Vol. 37, no 5, p. 1929-1936Article in journal (Refereed)
    Abstract [en]

    The appropriate conditions for liquid-phase assisted spark-plasma sintering (SPS) were identified for the fabrication of both SiC nanoceramics and their nanocomposites with carbon nanotubes (CNTs). A parametric study of the nanoceramics and nanocomposites with a given type of CNTs showed that the SPS temperature (as measured by the radial optical pyrometer) optimizing their densification, nanograin size, and mechanical properties is 1700 degrees C (soaking for a few minutes), below which there is incomplete densification, and above which there is obvious grain growth with no benefit in hardness or toughness in the case of the nanoceramics, and prejudicial to both properties in the case of the nanocomposites due to the CNT degradation. It was also shown that the nanocomposites have smaller nanograins than their nanoceramic counterparts, and are softer but tougher. Extension to nanocomposites with different types of CNTs confirmed these trends, and showed that the CNT features do not condition the densification, microstructure or mechanical properties of these nanocomposites.

  • 18. Candelario, Victor M.
    et al.
    Moreno, Rodrigo
    Shen, Zhijian
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Ortiz, Angel L.
    Aqueous colloidal processing of nano-SiC and its nano-Y3Al5O12 liquid-phase sintering additives with carbon nanotubes2015In: Journal of the European Ceramic Society, ISSN 0955-2219, E-ISSN 1873-619X, Vol. 35, no 13, p. 3363-3368Article in journal (Refereed)
    Abstract [en]

    Carbon nanotubes (CNTs) have occasionally been observed to benefit the aqueous colloidal processing of nano-SiC with its nano-Y3Al5O12 liquid-phase-sintering additives. Experimental evidence is here presented for a broad set of CNTs with different morphology and/or surface functionalization confirming that CNTs (7 vol.% addition), regardless of their features, prevent the coagulation of these nanoceramic suspensions, whence it is inferred that aqueous colloidal processing is well-suited for the environmentally friendly preparation of the homogeneous mixtures of nanoceramic particles and CNTs required for the fabrication of CNT-reinforced ceramic matrix nanocomposites. Furthermore, it is shown that surface-functionalized CNTs seem to work better than deflocculated CNTs for the preparation of stable concentrated colloidal suspensions, whose rheological properties are in general very close, but with thinner CNTs being nonetheless preferable. Finally, the feasibility is demonstrated of fabricating SiC/CNT nanocomposites by aqueous colloidal processing followed by liquid-phase assisted spark-plasma sintering.

  • 19.
    Cavalca, Filippo
    et al.
    Stockholm University, Faculty of Science, Department of Physics. SLAC National Accelerator Laboratory, United States.
    Ferragut, Rafael
    Aghion, Stefano
    Eilert, André
    Stockholm University, Faculty of Science, Department of Physics. SLAC National Accelerator Laboratory, United States; Stanford University, United States.
    Diaz-Morales, Oscar
    Stockholm University, Faculty of Science, Department of Physics.
    Liu, Chang
    Stockholm University, Faculty of Science, Department of Physics.
    Koh, Ai Leen
    Hansen, Thomas W.
    Pettersson, Lars G. M.
    Stockholm University, Faculty of Science, Department of Physics.
    Nilsson, Anders
    Stockholm University, Faculty of Science, Department of Physics.
    Nature and Distribution of Stable Subsurface Oxygen in Copper Electrodes During Electrochemical CO2 Reduction2017In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 45, p. 25003-25009Article in journal (Refereed)
    Abstract [en]

    Oxide-derived copper (OD-Cu) electrodes exhibit higher activity than pristine copper during the carbon dioxide reduction reaction (CO2RR) and higher selectivity toward ethylene. The presence of residual subsurface oxygen in OD-Cu has been proposed to be responsible for such improvements, although its stability under the reductive CO2RR conditions remains unclear. This work sheds light on the nature and stability of subsurface oxygen. Our spectroscopic results show that oxygen is primarily concentrated in an amorphous 1-2 nm thick layer within the Cu subsurface, confirming that subsurface oxygen is stable during CO2RR for up to 1 h at -1.15 V vs RHE. Besides, it is associated with a high density of defects in the OD-Cu structure. We propose that both low coordination of the amorphous OD-Cu surface and the presence of subsurface oxygen that withdraws charge from the copper sp- and d-bands might selectively enhance the binding energy of CO.

  • 20. Celania, Chris
    et al.
    Smetana, Volodymyr
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). U.S. Department of Energy, United States.
    Provino, Alessia
    Manfrinetti, Pietro
    Mudring, Anja-Verena
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). U.S. Department of Energy, United States; Iowa State University, United States.
    R-14(Au, M)(51) (R = Y, La-Nd, Sm-Tb, Ho, Er, Yb, Lu; M = Al, Ga, Ge, In, Sn, Sb, Bi): Stability Ranges and Site Preference in the Gd14Ag51 Structure Type2018In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 18, no 2, p. 993-1001Article in journal (Refereed)
    Abstract [en]

    Twenty new ternary representatives of the Gd14Ag51 structure type have been synthesized within the R-Au-M family (R = Y, La-Nd, Sm-Tb, Ho, Er, Yb, Lu; M = Al, Ga, Ge, Sn, Sb, Bi) using solid state synthesis techniques. The list of post transition metals (M) involved in the formation of this type of structure could be augmented by five new representatives. All compounds crystallize in the hexagonal space group P6/m (#175) with the unit cell ranges of a = 12.3136(2)-12.918(1) angstrom and c = 8.9967(3)-9.385(1) angstrom, and incorporate different degrees of Au/M mixing. The involvement of the post transition element in the structure varies from one to another compound both qualitatively and quantitatively. A rather significant phase width can be expected for the majority of compounds, however, not without exclusions. The distribution of the post transition metals within the structure has been analyzed via single crystal X-ray diffraction. While the positional disorder of one near-origin Au position is expectable for all compounds due to steric reasons, two specimens show an obvious deviation from the others including another Au position split along the c axis. Possible factors affecting this behavior are discussed.

  • 21.
    Chamoun, Mylad
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Skarman, Bjorn
    Vidarsson, Hilmar
    Smith, Ronald I.
    Hull, Stephen
    Lelis, Martynas
    Milcius, Darius
    Noréus, Dag
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Stannate Increases Hydrogen Evolution Overpotential on Rechargeable Alkaline Iron Electrodes2017In: Journal of the Electrochemical Society, ISSN 0013-4651, E-ISSN 1945-7111, Vol. 164, no 6, p. a1251-A1257Article in journal (Refereed)
    Abstract [en]

    Alkaline iron electrodes present some challenges for use in secondary batteries that are associated with low coulombic efficiency and discharge utilization. Low coulombic efficiency is correlated to the hydrogen evolution reaction that takes place during charge. In this work, we demonstrate rechargeable alkaline iron electrodes with significant capacity retention over 150 cycles with high efficiency by suppressing the hydrogen evolution with stannate. Adding stannate to the alkaline electrolyte when cycling the iron electrode drastically changes the electrochemistry. The additive brings on two advantageous attributes for the iron electrode: increased hydrogen evolution overpotential, and a flat and prolonged discharge curve at typical battery operation. These attributes were provided by a novel intermediate phase that was detected from in situ neutron diffraction measurements. This phase was only detected in situ while it decomposed ex situ, and indicated a solid solution constituted by some of the elements present in the electrode.

  • 22. Chen, Yanping
    et al.
    Su, Jie
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Huang, Shiliang
    Liang, Jie
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Peking University, China.
    Lin, Xiaohuan
    Liao, Fuhui
    Sun, Junliang
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Peking University, China.
    Wang, Yingxia
    Lin, Jianhua
    Gies, Hermann
    PKU-20: A new silicogermanate constructed from sti and asv layers2016In: Microporous and Mesoporous Materials, ISSN 1387-1811, E-ISSN 1873-3093, Vol. 224, p. 384-391Article in journal (Refereed)
    Abstract [en]

    A new silicogermanate (PKU-20) was hydrothermally synthesized using triethylisopropylammonium cation as the structure directing agent in the presence of fluoride. Its structure was determined from a combination of synchrotron single crystal X-ray diffraction and powder X-ray diffraction data. PKU-20 crystallizes in the monoclinic space group C2/m, with the lattice parameters of a = 18.5901(6) angstrom, b = 13.9118 (4) angstrom, c = 22.2614(7) angstrom and beta = 100.1514 (12)degrees. The framework of PKU-20 is constructed from an alternate stacking of sti and asv layers. The sti layer is exactly the same as that in the STI framework, while the asv layer is a new layer sliced off from the ASV framework parallel to the (112) plane. The takeout scheme of the layer is discussed on the basis of a composite building unit D4R-/au-D4R. PKU-20 possesses a two-dimensional channel system, where the 10-ring channels parallel to the [010] direction are intercrossed by 12-ring pockets along the [101] direction.

  • 23. Cho, Hae Sung
    et al.
    Hill, Adam R.
    Cho, Minhyung
    Miyasaka, Keiichi
    Jeong, Kyungmin
    Anderson, Michael W.
    Kang, Jeung Ku
    Terasaki, Osamu
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Korea Advanced Institute of Science and Technology (KAIST), Republic of Korea; School of Physical Science and Technology, China.
    Directing the Distribution of Potassium Cations in Zeolite-LTL through Crown Ether Addition2017In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 17, no 9, p. 4516-4521Article in journal (Refereed)
    Abstract [en]

    We discover that the crystal morphology of zeolite-LTL could be modified by crown ether (21-crown-7, CE), where CE decreases the aspect ratio of zeolite-LTL while increasing the nucleation of domains on the (0001) face and hindering their growth along the c-axes. Moreover, the study using scanning electron microscopy supports that the ratio between the rates for generation of cancrinite columns and bridging cancrinite columns on the {10 (1) over bar0} face remains constant among the LTL frameworks with different amounts of CE molecules. In addition, X-ray diffraction analysis shows that potassium cations redistribute into pore cavities (t-lil) from cancrinite cages (t-can) and t-ste cages by the strong interactions between potassium and CE as the amount of CE molecules is increased. Additionally, Monte Carlo simulations clarify that stabilization of the t-lil cage via the redistribution of potassium cations at high CE concentration is attributed to the dominant effect in the crystal morphology changes observed. To understand the catalytic and adsorption properties of zeolites, it is important to investigate their structure/property relationships. Especially, studying the morphology of an anisotropic zeolite crystals has been of great interest because of the strong influence on controlling its properties. Thus, morphological control of the material with a particular crystallographic direction is highly desirable to obtain maximum properties for applications.

  • 24.
    Church, Tamara L.
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Bernin, Diana
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). University of Gothenburg, Sweden.
    Garcia-Bennett, Alfonso E.
    Hedin, Niklas
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Dispersed Uniform Nanoparticles from a Macroscopic Organosilica Powder2018In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 34, no 6, p. 2274-2281Article in journal (Refereed)
    Abstract [en]

    A colloidal dispersion of uniform organosilica nanoparticles could be produced via the disassembly of the non-surfactant-templated organosilica powder nanostructured folate material (NFM-1). This unusual reaction pathway was available because the folate and silica-containing moieties in NFM-1 are held together by noncovalent interactions. No precipitation was observed from the colloidal dispersion after a week, though particle growth occurred at a solvent-dependent rate that could be described by the Lifshitz-Slyozov-Wagner equation. An organosilica film that was prepared from the colloidal dispersion adsorbed folate-binding protein from solution but adsorbed ions from a phosphate -buffered saline solution to a larger degree. To our knowledge, this is the first instance of a colloidal dispersion of organosilica nanoparticles being derived from a macroscopic material rather than from molecular precursors.

  • 25.
    Cichocka, Magdalena O.
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Lorgouilloux, Yannick
    Smeets, Stef
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Su, Jie
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Wan, Wei
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Caullet, Philippe
    Bats, Nicolas
    McCusker, Lynne B.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). ETH Zurich, Switzerland.
    Paillaud, Jean-Louis
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Multidimensional Disorder in Zeolite IM-18 Revealed by Combining Transmission Electron Microscopy and X-ray Powder Diffraction Analyses2018In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 18, no 4, p. 2441-2451Article in journal (Refereed)
    Abstract [en]

    A new medium-pore germanosilicate, denoted IM-18, with a three-dimensional 8 x 8 x 10-ring channel system, has been prepared hydrothermally using 4-dimethylaminopyridine as an organic structure-directing agent (OSDA). Due to the presence of stacking disorder, the structure elucidation of IM-18 was challenging, and a combination of different techniques, including electron diffraction, high-resolution transmission electron microscopy (HRTEM), and Rietveld refinement using synchrotron powder diffraction data, was necessary to elucidate the details of the structure and to understand the nature of the disorder. Rotation electron diffraction data were used to determine the average structure of IM-18, HRTEM images to characterize the stacking disorder, and Rietveld refinement to locate the Ge in the framework and the OSDA occluded in the channels.

  • 26. de Moraes, Elisangela Guzi
    et al.
    Li, Duan
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Colombo, Paolo
    Shen, Zhijian
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Silicon nitride foams from emulsions sintered by rapid intense thermal radiation2015In: Journal of the European Ceramic Society, ISSN 0955-2219, E-ISSN 1873-619X, Vol. 35, no 12, p. 3263-3272Article in journal (Refereed)
    Abstract [en]

    Open cell Si3N4 foams were fabricated by an emulsification process and subsequent sintering. Emulsification took place in an aqueous environment by using octane as alkane phase and a surfactant as stabilizer. Effects of different octane concentrations (50 vol% and 70 vol%) and stirring velocities (700 rpm and 1000 rpm) on porosity and pore size distribution were investigated. The shaped foams were pressureless sintered at 1600 degrees C inside a modified SPS set-up. Si3N4 foams decorated with SiC nanowires and with an average cell size of 8-41 mu m and total porosity of 80-86 vol% were obtained. The compressive strength ranged from 2.0 MPa up to 9.9 MPa. Both the foaming and sintering processes contributed to the development of different microstructures.

  • 27. Delaunay, R.
    et al.
    Gatchell, Michael
    Stockholm University, Faculty of Science, Department of Physics.
    Mika, A.
    Domaracka, A.
    Adoui, L.
    Zettergren, Henning
    Stockholm University, Faculty of Science, Department of Physics.
    Cederquist, Henrik
    Stockholm University, Faculty of Science, Department of Physics.
    Rousseau, P.
    Huber, B. A.
    Shock-driven formation of covalently bound carbon nanoparticles from ion collisions with clusters of C-60 fullerenes2018In: Carbon, ISSN 0008-6223, E-ISSN 1873-3891, Vol. 129, p. 766-774Article in journal (Refereed)
    Abstract [en]

    We show that the energetic processing of C-60 clusters by slow atomic projectiles leads to ultrafast (< ps) formation of large covalent carbon nanoparticles containing a few hundreds of atoms. The underlying mechanism is found to be due to impulse-driven collisions between the projectile and the nuclei of the molecules. Experimental findings are well reproduced by classical molecular dynamics simulations. The cross sections for molecular growth processes forming covalent systems which contain more than 60 carbon atoms are about 5.10(-14) cm(2) representing more than 70% of the geometrical cross sections. This demonstrates the high efficiency of the underlying processes. The formed carbon nanoparticles contain both aromatic and aliphatic structures which have also been considered as dust components in space.

  • 28. Di Marcantonio, M.
    et al.
    Namanga, J. E.
    Smetana, Volodymyr
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Gerlitzki, N.
    Vollkommer, F.
    Mudring, Anja-Verena
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Bacher, G.
    Nannen, E.
    Green-yellow emitting hybrid light emitting electrochemical cell2017In: Journal of Materials Chemistry C, ISSN 2050-7526, E-ISSN 2050-7534, Vol. 5, no 46, p. 12062-12068Article in journal (Refereed)
    Abstract [en]

    Light-emitting electrochemical cells (LECs) are attractive candidates for future low-cost lighting applications such as light-emitting smart tags, thanks to their simplicity, fully solution-based fabrication and flexibility. However, high brightness and efficiency in combination with satisfactory operation lifetimes need to be achieved for different emission colours bearing future device commercialization in mind. LECs emitting in the yellow-green spectral range, where the human eye is most sensitive are thereby particularly attractive. Here we present an improved hybrid LEC based on an Ir-iTMC, [Ir(4-Fppy)(2)(pbpy)][PF6] (4-Fppy = 2-(4-fluorophenyl) pyridinato, pbpy = 6-phenyl-2,2'-bipyridine) emitting at 557 nm. It features a luminance of 2400 cd m(-2) when driven at a constant voltage of 4 V, and a lifetime of 271 h at a luminance of 1500 cd m(-2) under pulsed current operation. The hybrid LEC shows an enhanced performance compared to a LEC solely based on the Ir-ITMC where operation lifetimes of 165 h at a luminance above 1200 cd m(-2) under pulsed current operation conditions were observed. The performance improvement was achieved by addition of a solution-processed ZnO nanoparticle film on top.

  • 29.
    Dong, Hanwu
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). South China Agricultural University, China.
    Huang, Cunke
    Moser, David
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). EURAC Research, Italy.
    Noréus, Dag
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zhu, Min
    Structure and stability of high pressure synthesized MgTM2H6 (TM = Zr, Nb) hydrides2015In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 96, p. 237-248Article in journal (Refereed)
    Abstract [en]

    The structure of two isomorphous high pressure synthesized metal hydrides MgZr2H6 and MgNb2H6 is described in the R-3m space group with the hexagonal unit cells a = 3.3592(2) angstrom, c = 25.131(3) angstrom and a = 3.2901(9) angstrom, c = 23.09(1) angstrom, respectively (Z = 3). The metal atom structures were refined from powder XRD data, with Mg in the 3a site (0, 0, 0,) and Zr and Nb in the 6c site (0, 0, z) with the only refineable atomic parameter z = 0.225 and z = 0.220, respectively. As only a minute sample could be produced in the anvil cell, a conventional structural determination with neutron diffraction on a deuterated sample could not be made. Instead formation energies of the all proposed structural models were calculated using density functional theory (DFT) for accessing the most stable structure of the lowest energy level. The measured lattice parameters and the refined atomic positional parameters from the powder X-ray diffraction pattern were reproduced well by the OFT calculation. The hydrogen atoms were found to fully occupy an octahedral site coordinated by 3Mg and 3Zr atoms, a tetrahedral site coordinated by 4Zr atoms and another tetrahedral site coordinated by 3Mg and 1Zr atoms. Chemical, mechanical and dynamical stabilities of the MgZr2H6 structure were further discussed based on a chemical potential equilibrium diagram constructed from the calculated formation energies, calculated elastic constants and phonon spectra respectively. It is also shown that a high pressure increases the stability of the new hydrides.

  • 30. Dos Santos, Egon C.
    et al.
    Lourenco, Maicon P.
    Pettersson, Lars G. M.
    Stockholm University, Faculty of Science, Department of Physics.
    Duarte, Hélio A.
    Stability, Structure, and Electronic Properties of the Pyrite/Arsenopyrite Solid-Solid Interface-A DFT Study2017In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 14, p. 8042-8051Article in journal (Refereed)
    Abstract [en]

    Pyrite is the most common sulfide in the Earth. In the presence of arsenopyrite its oxidation is delayed, and instead, the arsenopyrite increases its oxidation rate, releasing As(III) and As(V) species in the medium. DFT/plane waves calculations were performed on pyrite/arsenopyrite interface models to understand the stability, structure, and electronic properties of the interface. This is the first step to understand the influence of the inlaid arsenopyrite in the pyrite oxidation mechanism. The interface is slightly stressed with minor changes in the bond lengths and lattice parameters with respect to the pure phases. The work of adhesion and the formation energy indicate that the miscibility of the two phases is not favorable, explaining the presence of large domains of either pyrite or arsenopyrite forming bulk granular regions. The valence band of the pyrite/arsenopyrite interface has large contributions from the pyrite phase, while the conduction band has large contributions from the arsenopyrite. This is consistent with the pyrite as cathode and arsenopyrite as anode in a galvanic contact. Furthermore, the interface formation shifts the valence states upward and decreases the band gap, facilitating interfacial electron transfer.

  • 31.
    Eriksson, Mirva
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Radwan, Mohamed
    Shen, Zhijian James
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Spark plasma sintering of wc, cemented carbide and functional graded materials2013In: International journal of refractory metals & hard materials, ISSN 0958-0611, E-ISSN 2213-3917, ISSN 0263-4368, Vol. 36, p. 31-37Article in journal (Refereed)
    Abstract [en]

    Spark plasma sintering (SPS) is an extremely fast solidification technique for compounds that are difficult to sinter within the material group's metals, ceramics, or composites thereof. SPS uses a uniaxial pressure and a very rapid heating cycle to consolidate these materials. The heating is generated by Joule effect when a strong, pulsed electric current passes the conductive graphite die and also through the sample, if conductive. Cemented carbides (hard metals) are mostly used for metal cutting and drilling, wood cutting or rock drilling tools and are consolidated either by pressureless sintering (PLS), hot pressing (HP), or hot isostatic pressing (HIP). With SPS the main benefit is the ability to control the WC grain size due to the short sintering times at high temperature. In addition, unwished reactions between WC and cobalt to form other phases are minimized. By SPS the amount of cobalt can be reduced towards zero in fully dense WC materials. With this technique it is easy to prepare gradient materials where a ductile weldable metal can be joined with the cemented carbide part.

  • 32.
    Ewels, Philip
    et al.
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics. Stockholm University, Science for Life Laboratory (SciLifeLab).
    Sikora, Thierry
    Serin, Virginie
    Ewels, Chris P.
    Lajaunie, Luc
    A Complete Overhaul of the Electron Energy-Loss Spectroscopy and X-Ray Absorption Spectroscopy Database: eelsdb.eu2016In: Microscopy and Microanalysis, ISSN 1431-9276, E-ISSN 1435-8115, Vol. 22, no 3, p. 717-724Article in journal (Refereed)
    Abstract [en]

    The electron energy-loss spectroscopy (EELS) and X-ray absorption spectroscopy (XAS) database has been completely rewritten, with an improved design, user interface, and a number of new tools. The database is accessible at https://eelsdb.eu/ and can now be used without registration. The submission process has been streamlined to encourage spectrum submissions and the new design gives greater emphasis on contributors' original work by highlighting their papers. With numerous new filters and a powerful search function, it is now simple to explore the database of several hundred EELS and XAS spectra. Interactive plots allow spectra to be overlaid, facilitating online comparison. An application-programming interface has been created, allowing external tools and software to easily access the information held within the database. In addition to the database itself, users can post and manage job adverts and read the latest news and events regarding the EELS and XAS communities. In accordance with the ongoing drive toward open access data increasingly demanded by funding bodies, the database will facilitate open access data sharing of EELS and XAS spectra.

  • 33.
    Fahlquist, Henrik
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Kadir, Karim
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Noréus, Dag
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Structural characterization of Sr4Mg4H4[CoH5](3) shows the importance of support from polarizing counter ions to 3d transition metal hydrido complexes2013In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 579, p. 31-33Article in journal (Refereed)
    Abstract [en]

    The structure of the title compound was refined from neutron powder diffraction data in the cubic space group P-43m (215). The unit cell contains one formula unit with 3 structurally equivalent [Co(I)H-5](4)-complexes as well as 4 interstitial hydride (H-) ions. The presence of the larger and less polarizing Sr2+ ions weakens the bond in the complexes and probably also the stability of the structure. Attempts to synthesize the corresponding Ba analogue failed in contrast to using smaller and more polarizing Ca2+ and Yb2+ counterions.

  • 34. Farhadi-Khouzani, Masoud
    et al.
    Schütz, Christina
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Wallenberg Wood Science Center, Sweden.
    Durak, Grażyna M.
    Fornell, Jordina
    Sort, Jordi
    Salazar-Alvarez, German
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Wallenberg Wood Science Center, Sweden.
    Bergström, Lennart
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Wallenberg Wood Science Center, Sweden.
    Gebauer, Denis
    A CaCO3/nanocellulose-based bioinspired nacre-like material2017In: Journal of Materials Chemistry A, ISSN 2050-7488, Vol. 5, no 31, p. 16128-16133Article in journal (Refereed)
    Abstract [en]

    Nacre continues to be an inspiration for the fabrication of strong and tough materials from renewable and earth-abundant raw materials. Herein, we showed how a nacre-like hybrid material based on nanocellulose (NC) and CaCO3 can be prepared via the sequential infiltration of polymer-stabilised CaCO3 liquid precursors into layers of predeposited NC films. Layer-by-layer assembly of the NC films followed by controlled spreading and infiltration with liquid CaCO3 precursors generated a lamellar material with an architecture and iridescent appearance similar to those of nacre. The wettability of the NC films towards the liquid CaCO3 precursors was controlled by hydroxyl and carboxyl functionalization of the NC fibrils and the addition of magnesium ions. The combination of a high stiffness and plasticity of the nacre-like NC/CaCO3 hybrid materials show that excellent mechanical properties can be obtained employing a fibrillar organic constituent that is relatively hard. The fabrication of a nacrelike hybrid material via an aqueous route of assembly and infiltration processing demonstrates how a sustainable composite material with outstanding properties can be produced using the most abundant biopolymer and biomineral on earth.

  • 35. Farzaneh, Amirfarrokh
    et al.
    Zhou, Ming
    Antzutkin, Oleg N.
    Bacsik, Zoltan
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Hedlund, Jonas
    Holmgren, Allan
    Grahn, Mattias
    Adsorption of Butanol and Water Vapors in Silicalite-1 Films with a Low Defect Density2016In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 32, no 45, p. 11789-11798Article in journal (Refereed)
    Abstract [en]

    Pure silica zeolites are potentially hydrophobic and have therefore been considered to be interesting candidates for separating alcohols, e.g., 1-butanol, from water. Zeolites are traditionally synthesized at high pH, leading to the formation of intracrystalline defects in the form of silanol defects in the framework. These silanol groups introduce polar adsorption sites into the framework, potentially reducing the adsorption selectivity toward alcohols in alcohol/water mixtures. In contrast, zeolites prepared at neutral pH using the fluoride route contain significantly fewer defects. Such crystals should show a much higher butanol/water selectivity than crystals prepared in traditional hydroxide (OH-) media. Moreover, silanol groups ate present at the external surface of the zeolite crystals; therefore, minimizing the external surface of the studied adsorbent is important. In this work, we determine adsorption isotherms of 1-butanol and water in silicalite-1 films prepared in a fluoride (F-) medium using in situ attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy. This film was composed of well intergrown, plate-shaped b-oriented crystals, resulting in a low external area. Single-component adsorption isotherms of 1-butanol and water were determined in the temperature range of 35-80 degrees C. The 1-butanol isotherms were typical for an adsorbate showing a high affinity for a microporous material and a large increase in the amount adsorbed at low partial pressures of 1-butanol. The Langmuir-Freundlich model was successfully fitted to the 1-butanol isotherms, and the heat of adsorption was determined. Water showed a very low affinity for the adsorbent, and the amounts adsorbed were very similar to previous reports for large silicalite-1 crystals prepared in a fluoride medium. The sample also adsorbed much less water than did a reference silicalite-1(OH-) film containing a high density of internal defects. The results show that silicalite-1 films prepared in a F- medium with a low density of defects and external area are very promising for the selective recovery of 1-butanol from aqueous solutions.

  • 36. Farzaneh, Amirfarrokh
    et al.
    Zhou, Ming
    Potapova, Elisaveta
    Bacsik, Zoltan
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Ohlin, Lindsay
    Holmgren, Allan
    Hedlund, Jonas
    Grahn, Mattias
    Adsorption of Water and Butanol in Silicalite-1 Film Studied with in Situ Attenuated Total Reflectance-Fourier Transform Infrared Spectroscopy2015In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 31, no 17, p. 4887-4894Article in journal (Refereed)
    Abstract [en]

    Biobutanol produced by, e.g., acetone-butanol-ethanol (ABE) fermentation is a promising alternative to petroleum-based chemicals as, e.g., solvent and fuel. Recovery of butanol from dilute fermentation broths by hydrophobic membranes and adsorbents has been identified as a promising route. In this work, the adsorption of water and butanol vapor in a silicalite-1 film was studied using in situ attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy to better understand the adsorption properties of silicalite-1 membranes and adsorbents. Single-component adsorption isotherms were determined in the temperature range of 35-120 degrees C, and the Langmuir model was successfully fitted to the experimental data. The adsorption of butanol is very favorable compared to that of water. When the silicalite-1 film was exposed to a butanol/water vapor mixture with 15 mol % butanol (which is the vapor composition of an aqueous solution containing 2 wt % butanol, a typical concentration in an ABE fermentation broth, i.e., the composition of the gas obtained from gas stripping of an ABE broth) at 35 degrees C, the adsorption selectivity toward butanol was as high as 107. These results confirm that silicalite-1 quite selectively adsorbs hydrocarbons from vapor mixtures. To the best of our knowledge, this is the first comprehensive study on the adsorption of water and butanol in silicalite-1 from vapor phase.

  • 37. Feng, Dawei
    et al.
    Lei, Ting
    Lukatskaya, Maria R.
    Park, Jihye
    Huang, Zhehao
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Lee, Minah
    Shaw, Leo
    Chen, Shucheng
    Yakovenko, Andrey A.
    Kulkarni, Ambarish
    Xiao, Jianping
    Fredrickson, Kurt
    Tok, Jeffrey B.
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Cui, Yi
    Bao, Zhenan
    Robust and conductive two-dimensional metal-organic frameworks with exceptionally high volumetric and areal capacitance2018In: Nature Energy, ISSN 2058-7546, Vol. 3, no 1, p. 30-36Article in journal (Refereed)
    Abstract [en]

    For miniaturized capacitive energy storage, volumetric and areal capacitances are more important metrics than gravimetric ones because of the constraints imposed by device volume and chip area. Typically used in commercial supercapacitors, porous carbons, although they provide a stable and reliable performance, lack volumetric performance because of their inherently low density and moderate capacitances. Here we report a high-performing electrode based on conductive hexaaminobenzene (HAB)-derived two-dimensional metal-organic frameworks (MOFs). In addition to possessing a high packing density and hierarchical porous structure, these MOFs also exhibit excellent chemical stability in both acidic and basic aqueous solutions, which is in sharp contrast to conventional MOFs. Submillimetre-thick pellets of HAB MOFs showed high volumetric capacitances up to 760 F cm(-3) and high areal capacitances over 20 F cm(-2). Furthermore, the HAB MOF electrodes exhibited highly reversible redox behaviours and good cycling stability with a capacitance retention of 90% after 12,000 cycles. These promising results demonstrate the potential of using redox-active conductive MOFs in energy-storage applications.

  • 38.
    Forsberg, Björn O.
    et al.
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics. Stockholm University, Science for Life Laboratory (SciLifeLab).
    Aibara, Shintaro
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics. Stockholm University, Science for Life Laboratory (SciLifeLab).
    Kimanius, Dari
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics. Stockholm University, Science for Life Laboratory (SciLifeLab).
    Paul, Bijoya
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics. Stockholm University, Science for Life Laboratory (SciLifeLab).
    Lindahl, Erik
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics. Stockholm University, Science for Life Laboratory (SciLifeLab).
    Amunts, Alexey
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics. Stockholm University, Science for Life Laboratory (SciLifeLab).
    Cryo-EM reconstruction of the chlororibosome to 3.2 angstrom resolution within 24 h2017In: IUCrJ, ISSN 0972-6918, E-ISSN 2052-2525, Vol. 4, p. 723-727Article in journal (Refereed)
    Abstract [en]

    The introduction of direct detectors and the automation of data collection in cryo-EM have led to a surge in data, creating new opportunities for advancing computational processing. In particular, on-the-fly workflows that connect data collection with three-dimensional reconstruction would be valuable for more efficient use of cryo-EM and its application as a sample-screening tool. Here, accelerated on-the-fly analysis is reported with optimized organization of the data-processing tools, image acquisition and particle alignment that make it possible to reconstruct the three-dimensional density of the 70S chlororibosome to 3.2 angstrom resolution within 24 h of tissue harvesting. It is also shown that it is possible to achieve even faster processing at comparable quality by imposing some limits to data use, as illustrated by a 3.7 angstrom resolution map that was obtained in only 80 min on a desktop computer. These on-the-fly methods can be employed as an assessment of data quality from small samples and extended to high-throughput approaches.

  • 39. Fransson, J.
    et al.
    Thonig, D.
    Bessarab, P. F.
    Bhattacharjee, S.
    Hellsvik, Johan
    Stockholm University, Nordic Institute for Theoretical Physics (Nordita).
    Nordstrom, L.
    Microscopic theory for coupled atomistic magnetization and lattice dynamics2017In: physical review materials, ISSN 2475-9953, Vol. 1, no 7, article id 074404Article in journal (Refereed)
    Abstract [en]

    A coupled atomistic spin and lattice dynamics approach is developed which merges the dynamics of these two degrees of freedom into a single set of coupled equations of motion. The underlying microscopic model comprises local exchange interactions between the electron spin and magnetic moment and the local couplings between the electronic charge and lattice displacements. An effective action for the spin and lattice variables is constructed in which the interactions among the spin and lattice components are determined by the underlying electronic structure. In this way, expressions are obtained for the electronically mediated couplings between the spin and lattice degrees of freedom, besides the well known interatomic force constants and spin-spin interactions. These former susceptibilities provide an atomistic ab initio description for the coupled spin and lattice dynamics. It is important to notice that this theory is strictly bilinear in the spin and lattice variables and provides a minimal model for the coupled dynamics of these subsystems and that the two subsystems are treated on the same footing. Questions concerning time-reversal and inversion symmetry are rigorously addressed and it is shown how these aspects are absorbed in the tensor structure of the interaction fields. By means of these results regarding the spin-lattice coupling, simple explanations of ionic dimerization in double-antiferromagnetic materials, as well as charge density waves induced by a nonuniform spin structure, are given. In the final parts, coupled equations of motion for the combined spin and lattice dynamics are constructed, which subsequently can be reduced to a form which is analogous to the Landau-Lifshitz-Gilbert equations for spin dynamics and a damped driven mechanical oscillator for the ionic motion. It is important to notice, however, that these equations comprise contributions that couple these descriptions into one unified formulation. Finally, Kubo-like expressions for the discussed exchanges in terms of integrals over the electronic structure and, moreover, analogous expressions for the damping within and between the subsystems are provided. The proposed formalism and types of couplings enable a step forward in the microscopic first principles modeling of coupled spin and lattice quantities in a consistent format.

  • 40. Gala, Fabrizio
    et al.
    Agosta, Lorenzo
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zollo, Giuseppe
    Water Kinetics and Clustering on the (101) TiO2 Anatase Surface2016In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 1, p. 450-456Article in journal (Refereed)
    Abstract [en]

    (101) anatase TiO2 surface in water ambient is an important system for the interaction of biocompatible nanodevices with biological environment. Following the experimental evidence showing that water molecules are mobile at temperature as low as 190 K and tend to form clusters along the [11 (1) over bar]/[1 (11) over bar] surface directions, a complete theoretical characterization of the dynamical properties of the first water layer on the (101) anatase TiO2 surface is presented. A variety of computational techniques have been employed in the context of the transition-state theory in the harmonic regime, ranging from first-principles total energy ground-state calculations, to density functional perturbation theory, minimum energy path search, and kinetic Monte Carlo simulations, to explain the experimental results on water kinetics on the (101) anatase TiO2 surface. We have calculated the migration energy barrier of water molecules, the vibrational prefactor through the phonon density of states, and the hopping rate along two principal directions. Lastly, in a kinetic Monte Carlo context, we have simulated and clarified the dynamical processes that are on the basis of the observed experimental behavior.

  • 41.
    Grins, Jekabs
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Wardecki, Dariusz
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). University of Warsaw, Poland; Chalmers University of Technology, Sweden.
    Jansson, Kjell
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Carlson, Stefan
    Biendicho, Jordi J.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Catalonia Institute for Energy Research, Spain.
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    A structural study of Ruddlesden-Popper phases Sr3-xYx(Fe1.25Ni0.75)O7-delta with x <= 0.75 by neutron powder diffraction and EXAFS/XANES spectroscopy2018In: Journal of Materials Chemistry A, ISSN 2050-7488, Vol. 6, no 13, p. 5313-5323Article in journal (Refereed)
    Abstract [en]

    The structures of Ruddlesden-Popper n = 2 member phases Sr3-xYxFe1.25Ni0.75O7-delta with 0 <= x <= 0.75 have been investigated using neutron powder diffraction and K-edge Fe and Ni EXAFS/XANES spectroscopy in order to gain information about the evolution of the oxygen vacancy distribution and Fe/Ni oxidation state with x. Both samples prepared at 1300 degrees C under a flow of N-2(g), with delta = 1.41-1.00, and samples subsequently annealed in air at 900 degrees C, with delta = 0.44-0.59, were characterized. The as-prepared x = 0.75 phase has delta = 1, the O1 atom site is vacant, and the Fe3+/Ni2+ ions have a square pyramidal coordination. With decreasing x the O3 occupancy decreases nearly linearly to 81% for x = 0, while the O1 occupancy increases from 0 for x = 0.4 to 33% for x = 0. The air-annealed x = 0.75 sample has a delta value of 0.59 and the Fe3+/Fe4+/Ni2+/Ni3+ ions have both square pyramidal and octahedral coordination. With decreasing x, the delta value decreases to 0.45 for x = 0, implying an increase in the oxidation states of Fe/Ni ions. EXAFS/XANES data show that for the as-prepared samples the coordination changes are predominantly for Ni2+ ions and that the air-annealed samples contain both Fe3+/Fe4+ and Ni2+/Ni3+ ions.

  • 42.
    Guo, Hua
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Peking University, People's Republic of China. .
    Ping, He
    Hu, Jiangtao
    Song, Xiaohe
    Zheng, Jiaxin
    Pan, Feng
    Controllable synthesis of LiFePO4 in different polymorphs and study of the reaction mechanism2017In: Journal of Materials Chemistry A, ISSN 2050-7488, Vol. 5, no 27, p. 14294-14300Article in journal (Refereed)
    Abstract [en]

    Lithium iron phosphate, a widely used cathode material in Lithium Ion Batteries (LIBs), crystallizes typically in an olivine-type phase, alpha-LiFePO4 (aLFP). However, the new phase beta-LiFePO4 (bLFP), which can be transformed from aLFP at high temperature with high pressure, can be produced through a simple liquid-phase reaction. The mechanism of controllable synthesis of the two polymorphs of lithium iron phosphate has not been studied thoroughly. In this paper, with thorough experiments, we demonstrate that controllable synthesis of LFP with different crystal polymorphs can be obtained by controlling certain conditions. The phosphoric acid ratio in the reactants and the reaction time play key roles in the controllable syntheses. Higher phosphoric acid ratios and shorter reaction times would result in a higher bLFP content, while a lower amount of phosphoric acid and a longer reaction time would be beneficial to aLFP formation. To illustrate the mechanism for this phenomenon, the detailed reaction process was researched via X-ray diffraction, from which a possible mechanism associated with the evolution of crystal structures was demonstrated. The solvent content is also important for the process: some water content would lead to nanoplate-shaped aLFP particles appearing. Their influence on the reaction could be attributed to the change of thermodynamics and kinetics, which leads to different crystal nucleation, growth and phase-change processes.

  • 43.
    Guo, Peng
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Dalian Institute of Chemical Physics, Chinese Academy of Sciences, P. R. China.
    Yan, Nana
    Wang, Lei
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Database Mining of Zeolite Structures2017In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 17, no 12, p. 6821-6835Article in journal (Refereed)
    Abstract [en]

    Zeolites are widely used in industrial applications such as ion exchange, gas separation and adsorption, and organic catalysis. In particular, in petroleum refining and petrochemical productions, zeolites are catalysts of utmost importance. In order to classify the known zeolites and correlate the structures with their unique properties, an online Database of Zeolite Structures was established in 1996 and continuously developed by Baerlocher and McCusker at ETH-Zurich. The database contains a lot of useful structural information such as unit cell dimensions, space group, atomic coordinates of tetrahedra (T) atoms, secondary building units (SBUs), composite building units (CBUs), natural tilings, simulated powder X-ray diffraction (PXRD), etc. It has served the zeolite community for more than 20 years and has made great contributions to the development of zeolites and zeolite-related fields. In this article, we take a further step to mine the intrinsic structural information on zeolites including characteristic unit cell dimensions, butterfly layers, zeolites containing the same building layers, ABC-6 zeolite family, and recently discovered embedded isoreticular RHO family. The database mining of zeolite structures will shed light not only on structural correlations of related existing zeolites but also the structure determination and the further prediction of novel zeolite structures based on the existing ones, which will facilitate the target synthesis of energetically feasible hypothetical zeolite structures.

  • 44. Han, Jianmin
    et al.
    Zhao, Jing
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Shen, Zhijian
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zirconia ceramics in metal-free implant dentistry2017In: Advances in Applied Ceramics: Structural, Functional and Bioceramics, ISSN 1743-6753, E-ISSN 1743-6761, Vol. 116, no 3, p. 138-150Article, review/survey (Refereed)
    Abstract [en]

    Because of their outstanding mechanical properties, chemical stability, and biocompatibility, 3-mol % yttria-stabilised tetragonal zirconia polycrystals (3Y-TZP), known as zirconia ceramics in dentistry, are an important choice for various types of prosthesis. In addition to extensive use for crown and bridge construction, considerable interest has been generated for applications in implant dentistry, including full-contour zirconia crowns as supra-constructions, zirconia abutments, and novel zirconia implants. However, their use among dentist and researchers is controversial, especially compared with the well-established implants made of titanium alloys. As a latecomer, the merits and limitations of 3Y-TZP are awaiting careful investigation. Design, manufacturing, and clinical operation guidelines are urgently needed. The aim of this review was to address the present status of the application of zirconia ceramics related to implant dentistry by analysing the published data from both in vitro and in vivo studies. Suggestions are provided for potential improvements and suitable applications of zirconia ceramics in metal-free implant dentistry.

  • 45. Han, Lu
    et al.
    Miyasaka, Keiichi
    Terasaki, Osamu
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Graduate School of EEWS, WCU Energy Science & Engineering, Republic of Korea.
    Electron Crystallography2014In: Structure from Diffraction Methods / [ed] Duncan W. Bruce, Dermot O'Hare, Richard I. Walton, Chichester: John Wiley & Sons, 2014, p. 201-258Chapter in book (Refereed)
    Abstract [en]

    A transmission electron microscope (TEM) can provide an electron diffraction pattern on the back focal plane of the objective lens and can supply real-space information through images on the image plane. X-ray crystallography, using X-ray diffraction (XRD) with either a powder or a single-crystal diffractometer, is the most precise and most popular method of structural analysis. However, structure determination by powder XRD has its limitations. Due to this, electron crystallography (EC), which is the focus of this chapter,  is the only possible technique by which to solve/characterise the crystal structure. The chapter discusses the relationship between crystal structure and TEM images. It describes in detail, the various materials including 1D atomistic crystal, solved by EC methods. The chapter also discusses other TEM techniques such as high-angle annular dark-field imaging (HAADF) and electron tomography.

  • 46. Harada, Y.
    et al.
    Miyawaki, J.
    Niwa, H.
    Yamazoe, K.
    Pettersson, Lars G. M.
    Stockholm University, Faculty of Science, Department of Physics.
    Nilsson, Anders
    Stockholm University, Faculty of Science, Department of Physics.
    Probing the OH Stretch in Different Local Environments in Liquid Water2017In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 8, no 22, p. 5487-5491Article in journal (Refereed)
    Abstract [en]

    We use resonant inelastic X-ray scattering (RIXS) to resolve vibrational losses corresponding to the OH stretch where the X-ray absorption process allows us to selectively probe different structural subensembles in liquid water. The results point to a unified interpretation of X-ray and vibrational spectroscopic data in line with a picture of two classes of structural environments in the liquid at ambient conditions with predominantly close-packed high-density liquid (HDL) and occasional local fluctuations into strongly tetrahedral low-density liquid (LDL).

  • 47. Hedberg, Yolanda S.
    et al.
    Qian, Bin
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Shen, Zhijian
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Virtanen, Sannakaisa
    Odnevall Wallinder, Inger
    In-vitro biocompatibility of CoCrMo dental alloys fabricated by selective laser melting2014In: Dental Materials, ISSN 0109-5641, E-ISSN 1879-0097, Vol. 30, no 5, p. 525-534Article in journal (Refereed)
    Abstract [en]

    Objectives: Selective laser melting (SLM) is increasingly used for the fabrication of customized dental components made of metal alloys such as CoCrMo. The main aim of the present study is to elucidate the influence of the non-equilibrium microstructure obtained by SLM on corrosion susceptibility and extent of metal release (measure of biocompatibility).Methods: A multi-analytical approach has been employed by combining microscopic and bulk compositional tools with electrochemical techniques and chemical analyses of metals in biologically relevant fluids for three differently SLM fabricated CoCrMo alloys and one cast CoCrMo alloy used for comparison.Results: Rapid cooling and strong temperature gradients during laser melting resulted in the formation of a fine cellular structure with cell boundaries enriched in Mo (Co depleted), and suppression of carbide precipitation and formation of a martensitic ε (hcp) phase at the surface. These features were shown to improve the corrosion and metal release susceptibility of the SLM alloys compared with the cast alloy. Unique textures formed in the pattern of the melting pools of the three different laser melted CoCrMo alloys predominantly explain observed small, though significant, differences. The susceptibility for corrosion and metal release increased with an increased number (area) of laser melt pool boundaries.Significance: This study shows that integrative and interdisciplinary studies of microstructural characteristics, corrosion, and metal release are essential to combine and consider during the design and fabrication of CoCrMo dental components of optimal biocompatibility. The reason is that metal release from CoCrMo alloys is dependent on the fabrication procedure.

  • 48. Herrera, Martha A.
    et al.
    Mathew, Aji P.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Luleå University of Technology, Sweden.
    Oksman, Kristiina
    Barrier and mechanical properties of plasticized and cross-linked nanocellulose coatings for paper packaging applications2017In: Cellulose (London), ISSN 0969-0239, E-ISSN 1572-882X, Vol. 24, no 9, p. 3969-3980Article in journal (Refereed)
    Abstract [en]

    Barrier, mechanical and thermal properties of porous paper substrates dip-coated with nanocellulose (NC) were studied. Sorbitol plasticizer was used to improve the toughness, and citric acid cross-linker to improve the moisture stability of the coatings. In general, the addition of sorbitol increased the barrier properties, maximum strength and toughness as well as the thermal stability of the samples when compared to the non-modified NC coatings. The barrier properties significantly improved, especially for plasticized NC coating's, where the oxygen permeability value was as low as 0.7 mL mu m day(-1) m(-2) kPa(-1) at 49% RH and the water vapor permeability was reduced by 60%. Furthermore, we found that the cross-linked plasticized NC coating had a smoother surface (50% lower roughness) compared to non-modified ones. This study shows that the environmentally friendly additives sorbitol and citric acid had positive effects on NC coating properties, increasing its potential use in paper-based packaging applications.

  • 49. Hertzberg, Benjamin J.
    et al.
    Huang, An
    Hsieh, Andrew
    Chamoun, Mylad
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Davies, Greg
    Seo, Joon Kyo
    Zhong, Zhong
    Croft, Mark
    Erdonmez, Can
    Meng, Ying Shirley
    Steingart, Dan
    Effect of Multiple Cation Electrolyte Mixtures on Rechargeable Zn MnO2 Alkaline Battery2016In: Chemistry of Materials, ISSN 0897-4756, E-ISSN 1520-5002, Vol. 28, no 13, p. 4536-4545Article in journal (Refereed)
    Abstract [en]

    A Bi2O3 in beta-MnO2 composite cathode material has been synthesized using a simple hydrothermal method and cycled in a mixed KOH-LiOH electrolyte with a range of concentrations. We show that, at a KOH:LiOH molar ratio of 1:3, both proton insertion and lithium insertion occur, allowing access to a higher fraction of the theoretical capacity of the MnO2 while preventing the formation of ZnMn2O4. This enables a capacity of 360 mAh/g for over 60 cycles, with cycling limited more by anode properties than traditional cathodic failure mechanisms. The structural changes occurring during cycling are characterized using electron microscopy and in situ synchrotron energy-dispersive X-ray diffraction (EDXRD) techniques. This mixed electrolyte shows exceptional cyclability and capacity and can be used as a drop-in replacement for current alkaline batteries, potentially drastically improving their cycle life and creating a wide range of new applications for this energy storage technology.

  • 50. Hooshmand, Saleh
    et al.
    Aitomäki, Yvonne
    Berglund, Linn
    Mathew, Aji P.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Luleå University of Technology, Sweden.
    Oksman, Kristiina
    Enhanced alignment and mechanical properties through the use of hydroxyethyl cellulose in solvent-free native cellulose spun filaments2017In: Composites Science And Technology, ISSN 0266-3538, E-ISSN 1879-1050, Vol. 150, p. 79-86Article in journal (Refereed)
    Abstract [en]

    In this study, the addition of hydroxyethyl cellulose (HEC) in cellulose nanofiber filaments is shown to improve the solvent-free processing and mechanical properties of these biobased fibers as well as their compatibility with epoxy. An aqueous dope of cellulose nanofiber (CNF) with HEC was spun and the resulting filaments cold-drawn. The HEC increased the wet strength of the dope allowing stable spinning of low concentrations of CNF. These lower concentrations promote nanofiber alignment which is further improved by cold-drawing. Alignment improves the modulus and strength and an increase of over 70% compared to the as-spun CNF only filaments was achieved. HEC also decreases hydrophilicity thus increasing slightly the interfacial shear strength of the filaments with epoxy resin. The result is continuous biobased fibers with improved epoxy compatibility that can be prepared in an upscalable and environmentally friendly way. Further optimization is expected to increase draw ratio and consequently mechanical properties.

1234 1 - 50 of 190
CiteExportLink to result list
Permanent link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf