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  • 1.
    Berntsson, Elina
    et al.
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics. Tallinn University of Technology, Estonia.
    Sardis, Merlin
    Noormägi, Andra
    Jarvet, Jüri
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics. The National Institute of Chemical Physics and Biophysics, Estonia.
    Roos, Per M.
    Töugu, Vello
    Gräslund, Astrid
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics.
    Palumaa, Peep
    Wärmländer, Sebastian K.T.S.
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics.
    Mercury Ion Binding to Apolipoprotein E Variants ApoE2, ApoE3, and ApoE4: Similar Binding Affinities but Different Structure Induction Effects2022In: ACS Omega, E-ISSN 2470-1343, Vol. 7, no 33, p. 28924-28931Article in journal (Refereed)
    Abstract [en]

    Mercury intoxication typically produces more severe outcomes in people with the APOE-ε4 gene, which codes for the ApoE4 variant of apolipoprotein E, compared to individuals with the APOE-ε2 and APOE-ε3 genes. Why the APOE-ε4 allele is a risk factor in mercury exposure remains unknown. One proposed possibility is that the ApoE protein could be involved in clearing of heavy metals, where the ApoE4 protein might perform this task worse than the ApoE2 and ApoE3 variants. Here, we used fluorescence and circular dichroism spectroscopies to characterize the in vitro interactions of the three different ApoE variants with Hg(I) and Hg(II) ions. Hg(I) ions displayed weak binding to all ApoE variants and induced virtually no structural changes. Thus, Hg(I) ions appear to have no biologically relevant interactions with the ApoE protein. Hg(II) ions displayed stronger and very similar binding affinities for all three ApoE isoforms, with KD values of 4.6 μM for ApoE2, 4.9 μM for ApoE3, and 4.3 μM for ApoE4. Binding of Hg(II) ions also induced changes in ApoE superhelicity, that is, altered coil–coil interactions, which might modify the protein function. As these structural changes were most pronounced in the ApoE4 protein, they could be related to the APOE-ε4 gene being a risk factor in mercury toxicity.

  • 2. Bin, Li
    et al.
    Wang, Yong-lei
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Self-Assembly of Miktoarm Star Polyelectrolytes in Solutions with Various Ionic Strengths2022In: ACS Omega, E-ISSN 2470-1343, Vol. 7, no 24, p. 20791-20799Article in journal (Refereed)
    Abstract [en]

    We studied the self-assembly of miktoarm star polyelectrolytes with different numbers of arms in solutions with various ionic strengths using coarse-grained molecular dynamic simulations. Spherical micelles are obtained for star polyelectrolytes with fewer arms, whereas wormlike clusters are obtained for star polyelectrolytes with more arms at a low ionic strength environment, with hydrophilic arms showing a stretched conformation. The number of clusters shows an overall decreasing tendency with increasing the number of arms in star polyelectrolytes due to strong electrostatic coupling between polycations and polyanions. The formation of wormlike clusters follows an overall stepwise pathway with an intermittent association–dissociation process for star polyelectrolytes with weak electrostatic coupling. These computational results can provide relevant physical insights to understand the self-assembly mechanism of star polyelectrolytes in solvents with various ionic strengths and to design star polyelectrolytes with functional groups that can fine-tune self-assembled structures for specific applications. 

  • 3.
    Björnerbäck, Fredrik
    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). Chalmers University of Technology, Sweden.
    Hedin, Niklas
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Microporous Humins Synthesized in Concentrated Sulfuric Acid Using 5-Hydroxymethyl Furfural2018In: ACS Omega, E-ISSN 2470-1343, Vol. 3, no 8, p. 8537-8545Article in journal (Refereed)
    Abstract [en]

    A new class of highly porous organic sorbents called microporous humins is presented. These microporous humins are derived from sustainable and industrially abundant resources, have high heat of CO2 sorption, and could potentially be useful for the separation of carbon dioxide from gas mixtures. Their synthesis involves the polymerization of 5-hydroxymethyl furfural (HMF) in concentrated sulfuric acid and treatment with diethyl ether and heat. In particular, the porosities were tuned by the heat treatment. HMF is a potential platform chemical from biorefineries and a common intermediate in carbohydrate chemistry. A high uptake of CO2 (up to 5.27 mmol/g at 0 degrees C and 1 bar) and high CO2-over-N-2 and CO2-over-CH4 selectivities were observed. The microporous humins were aromatic and structurally amorphous, which was shown in a multipronged approach using C-13 nuclear magnetic resonance and Fourier transform infrared spectroscopies, elemental analysis, and wide-angle X-ray scattering.

  • 4.
    Budnyak, Tetyana M.
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Piątek, Jędrzej
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Pylypchuk, Ievgen
    Klimpel, Matthias
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Sevastyanova, Olena
    Lindström, Mikael E.
    Gun'ko, Volodymyr M.
    Slabon, Adam
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Membrane-Filtered Kraft Lignin-Silica Hybrids as Bio-Based Sorbents for Cobalt(II) Ion Recycling2020In: ACS Omega, E-ISSN 2470-1343, Vol. 5, no 19, p. 10847-10856Article in journal (Refereed)
    Abstract [en]

    Efficient and sustainable recycling of cobalt(II) is of increasing importance to support technological development in energy storage and electric vehicle industries. A composite material based on membrane-filtered lignin deposited on nanoporous silica microparticles was found to be an effective and sustainable sorbent for cobalt(II) removal. This bio-based sorbent exhibited a high sorption capacity, fast kinetics toward cobalt(II) adsorption, and good reusability. The adsorption capacity was 18 mg Co(II) per gram of dry adsorbent at room temperature (22 degrees C) at near-neutral pH, three times higher than that of the summarized capacity of lignin or silica starting materials. The kinetics study showed that 90 min is sufficient for effective cobalt(II) extraction by the composite sorbent. The pseudo-second-order kinetics and Freundlich isotherm models fitted well with experimentally obtained data and confirmed heterogeneity of adsorption sites. The promising potential of the lignin-silica composites for industrial applications in the cobalt recovering process was confirmed by high values of desorption in mildly acidic solutions.

  • 5.
    Budnyak, Tetyana M.
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). KTH Royal Institute of Technology, Sweden.
    Pylypchuk, Ievgen
    Lindström, Mikael E.
    Sevastyanova, Olena
    Electrostatic Deposition of the Oxidized Kraft Lignin onto the Surface of Aminosilicas: Thermal and Structural Characteristics of Hybrid Materials2019In: ACS Omega, E-ISSN 2470-1343, Vol. 4, no 27, p. 22530-22539Article in journal (Refereed)
    Abstract [en]

    In recent years, functional polymeric compounds have been widely used to modify the silica surface, which allows one to obtain the corresponding organomineral composites for broad application prospects. In this case, lignin-a cross-linked polyphenolic macromolecule-is of great interest according to its valuable properties and possible surplus as a by-product of pulp and paper industry and various biorefinery processes. Hybrid materials based on kraft softwood lignin and silica were obtained via the electrostatic attraction of oxidized lignin to the aminosilica surface with different porosities, which were prepared by the amination of the commercial silica gel with an average pore diameter of 6 nm, and the silica prepared in the lab with the oxidized kraft lignin and lignin-silica samples with an average pore diameter of 38 nm was investigated by physicochemical methods: two-dimensional nuclear magnetic resonance (NMR), P-31 NMR, Fourier transform infrared spectroscopy, thermogravimetric analysis in nitrogen and air atmosphere, scanning electron microscopy, and adsorption methods. After oxidation, the content of carboxylic groups almost doubled in the oxidized lignin, compared to that in the native one (0.74 mmol/g against 0.44 mmol/g, respectively). The lignin content was deposited onto the surface of aminosilica, depending on the porosity of the silica material and on the content of amino groups on its surface, giving lignin-aminosilica with 20% higher lignin content than the lignin-aminosilica gel. Both types of lignin-silica composites demonstrate a high sorptive capacity toward crystal violet dye. The suggested approach is an easy and low-cost way of synthesis of lignin-silica composites with unique properties. Such composites have a great potential for use as adsorbents in wastewater treatment processes.

  • 6.
    Cheung, Ocean
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Uppsala University, Sweden.
    Bacsik, Zoltan
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Fil, Nicolas
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Krokidas, Panagiotis
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). National Centre for Scientific Research “Demokritos”, Greece.
    Wardecki, Dariusz
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Chalmers University of Technology, Sweden; University of Warsaw, Poland.
    Hedin, Niklas
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Selective Adsorption of CO2 on Zeolites NaK-ZK‑4 with Si/Al of 1.8−2.82020In: ACS Omega, E-ISSN 2470-1343, Vol. 5, no 39, p. 25371-25380Article in journal (Refereed)
    Abstract [en]

    Zeolites with appropriately narrow pore apertures can kinetically enhance the selective adsorption of CO2 over N2. Here, we showed that the exchangeable cations (e.g., Na+ or K+) on zeolite ZK-4 play an important role in the CO2 selectivity. Zeolites NaK ZK-4 with Si/Al = 1.8–2.8 had very high CO2 selectivity when an intermediate number of the exchangeable cations were K+ (the rest being Na+). Zeolites NaK ZK-4 with Si/Al = 1.8 had high CO2 uptake capacity and very high CO2-over-N2 selectivity (1190). Zeolite NaK ZK-4 with Si/Al = 2.3 and 2.8 also had enhanced CO2 selectivity with an intermediate number of K+ cations. The high CO2 selectivity was related to the K+ cation in the 8-rings of the α-cage, together with Na+ cations in the 6-ring, obstructing the diffusion of N2 throughout the zeolite. The positions of the K+ cation in the 8-ring moved slightly (max 0.2 Å) toward the center of the α-cage upon the adsorption of CO2, as revealed by in situ X-ray diffraction. The CO2-over-N2 selectivity was somewhat reduced when the number of K+ cations approached 100%. This was possibly due to the shift in the K+ cation positions in the 8-ring when the number of Na+ was going toward 0%, allowing N2 diffusion through the 8-ring. According to in situ infrared spectroscopy, the amount of chemisorbed CO2 was reduced on zeolite ZK-4s with increasing Si/Al ratio. In the context of potential applications, a kinetically enhanced selection of CO2 could be relevant for applications in carbon capture and bio- and natural gas upgrading.

  • 7.
    Eklöf, Daniel
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Fischer, Andreas
    Ektarawong, Annop
    Jaworski, Aleksander
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Pell, Andrew J.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Simak, Sergei
    Alling, Björn
    Wu, Yang
    Widom, Michael
    Scherer, Wolfgang
    Häussermann, Ulrich
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Mysterious SiB3: Identifying the Relation between α- and β-SiB32019In: ACS Omega, E-ISSN 2470-1343, Vol. 4, no 20, p. 18741-18759Article in journal (Refereed)
    Abstract [en]

    Binary silicon boride SiB3 has been reported to occur in two forms, as disordered and nonstoichiometric alpha-SiB3-x, which relates to the alpha-rhombohedral phase of boron, and as strictly ordered and stoichiometric beta-SiB3. Similar to other boron-rich icosahedral solids, these SiB3 phases represent potentially interesting refractory materials. However, their thermal stability, formation conditions, and thermodynamic relation are poorly understood. Here, we map the formation conditions of alpha-SiB3-x and beta-SiB3 and analyze their relative thermodynamic stabilities. alpha-SiB3-x is metastable (with respect to beta-SiB3 and Si), and its formation is kinetically driven. Pure polycrystalline bulk samples may be obtained within hours when heating stoichiometric mixtures of elemental silicon and boron at temperatures 1200-1300 degrees C. At the same time, alpha-SiB3-x decomposes into SiB6 and Si, and optimum time-temperature synthesis conditions represent a trade-off between rates of formation and decomposition. The formation of stable beta-SiB3 was observed after prolonged treatment (days to weeks) of elemental mixtures with ratios Si/B = 1:11:4 at temperatures 1175-1200 degrees C. The application of high pressures greatly improves the kinetics of SiB3 formation and allows decoupling of SiB3 formation from decomposition. Quantitative formation of beta-SiB3 was seen at 1100 degrees C for samples pressurized to 5.5-8 GPa. beta-SiB3 decomposes peritectoidally at temperatures between 1250 and 1300 degrees C. The highly ordered nature of beta-SiB3 is reflected in its Raman spectrum, which features narrow and distinct lines. In contrast, the Raman spectrum of alpha-SiB3-x is characterized by broad bands, which show a clear relation to the vibrational modes of isostructural, ordered B6P. The detailed composition and structural properties of disordered alpha-SiB3-x were ascertained by a combination of single-crystal X-ray diffraction and Si-29 magic angle spinning NMR experiments. Notably, the compositions of polycrystalline bulk samples (obtained at T <= 1200 degrees C) and single crystal samples (obtained from Si-rich molten Si-B mixtures at T > 1400 degrees C) are different, SiB2.93(7) and SiB2.64(2), respectively. The incorporation of Si in the polar position of B-12 icosahedra results in highly strained cluster units. This disorder feature was accounted for in the refined crystal structure model by splitting the polar position into three sites. The electron-precise composition of alpha-SiB3-x is SiB2.5 and corresponds to the incorporation of, on average, two Si atoms in each B-12 icosahedron. Accordingly, alpha-SiB3-x constitutes a mixture of B10Si2 and B11Si clusters. The structural and phase stability of alpha-SiB3-x were explored using a first-principles cluster expansion. The most stable composition at 0 K is SiB2.5, which however is unstable with respect to the decomposition beta-SiB3 + Si. Modeling of the configurational and vibrational entropies suggests that alpha-SiB3-x only becomes more stable than beta-SiB3 at temperatures above its decomposition into SiB6 and Si. Hence, we conclude that alpha-SiB3-x is metastable at all temperatures. Density functional theory electronic structure calculations yield band gaps of similar size for electron-precise alpha-SiB2.5 and beta-SiB3, whereas alpha-SiB3 represents a p-type conductor.

  • 8. El Jamal, Sawsan
    et al.
    Johnsson, Mats
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Jonsson, Mats
    On the Stability of Uranium Carbide in Aqueous Solution—Effects of HCO3 and H2O22021In: ACS Omega, E-ISSN 2470-1343, Vol. 6, no 37, p. 24289-24295Article in journal (Refereed)
    Abstract [en]

    Uranium carbide (UC) is a candidate fuel material for future Generation IV nuclear reactors. As part of a general safety assessment, it is important to understand how fuel materials behave in aqueous systems in the event of accidents or upon complete barrier failure in a geological repository for spent nuclear fuel. As irradiated nuclear fuel is radioactive, it is important to consider radiolysis of water as a process where strongly oxidizing species can be produced. These species may display high reactivity toward the fuel itself and thereby influence its integrity. The most important radiolytic oxidant under repository conditions has been shown to be H2O2. In this work, we have studied the dissolution of uranium upon exposure of UC powder to aqueous solutions containing HCO3 and H2O2, separately and in combination. The experiments show that UC dissolves quite readily in aqueous solution containing 10 mM HCO3 and that the presence of H2O2 increases the dissolution further. UC also dissolves in pure water after the addition of H2O2, but more slowly than in solutions containing both HCO3 and H2O2. The experimental results are discussed in view of possible mechanisms.

  • 9.
    Etman, Ahmed S.
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Alexandria University, Egypt.
    Abdelhamid, Hani Nasser
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Yuan, Youyou
    Wang, Ligang
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Sun, Junliang
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Peking University, China.
    Facile Water-Based Strategy for Synthesizing MoO3-x Nanosheets: Efficient Visible Light Photocatalysts for Dye Degradation2018In: ACS Omega, E-ISSN 2470-1343, Vol. 3, no 2, p. 2193-2201Article in journal (Refereed)
    Abstract [en]

    Nanostructured molybdenum oxides are promising materials for energy storage, catalysis, and electronic-based applications. Herein, we report the synthesis of MoO3-x nanosheets (x stands for oxygen vacancy) via an environmentally friendly liquid exfoliation approach. The process involves the reflux of the bulk alpha-MoO3 precursor in water at 80 degrees C for 7 days. Electron microscopy and atomic force microscopy show that the MoO3-x nanosheets are a few nanometer thick. MoO3-x nanosheets exhibit near infrared plasmonic property that can be enhanced by visible light irradiation for a short time (10 min). Photocatalytic activity of MoO3-x nanosheets for organic dye decolorization is examined using two different dyes (rhodamine B and methylene blue). Under visible light irradiation, MoO3-x nanosheets make a rapid decolorization for the dye molecules in less than 10 min. The simple synthesis procedure of MoO3-x nanosheets combined with their remarkable photochemical properties reflect the high potential for using the nanosheets in a variety of applications.

  • 10.
    Etman, Ahmed S.
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Alexandria University, Egypt.
    Pell, Andrew J.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Svedlindh, Peter
    Hedin, Niklas
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Sun, Junliang
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Peking University, China.
    Bernin, Diana
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Chalmers University of Technology, Sweden.
    Insights into the Exfoliation Process of V2O5 center dot nH(2)O Nanosheet Formation Using Real-Time V-51 NMR2019In: ACS Omega, E-ISSN 2470-1343, Vol. 4, no 6, p. 10899-10905Article in journal (Refereed)
    Abstract [en]

    Nanostructured hydrated vanadium oxides (V2O5 center dot nH(2)O) are actively being researched for applications in energy storage, catalysis, and gas sensors. Recently, a one-step exfoliation technique for fabricating V2O5 center dot nH(2)O nano-sheets in aqueous media was reported; however, the underlying mechanism of exfoliation has been challenging to study. Herein, we followed the synthesis of V2O5 center dot nH(2)O nanosheets from the V2O5 and VO2 precursors in real using solution- and solid-state V-51 NMR. Solution-state V-51 NMR showed that the aqueous solution contained mostly the decavanadate anion [H2V10O28](4-) and the hydrated dioxova-nadate cation [VO2 center dot 4H(2)O](+), and during the exfoliation process, decavanadate was formed, while the amount of [VO2 center dot 4H(2)O](+) remained constant. The conversion of the solid precursor V2O5, which was monitored with solid-state V-51 NMR, was initiated when VO2 was in its monoclinic forms. The dried V2O5 center dot nH(2)O nanosheets were weakly paramagnetic because of a minor content of isolated V4+. Its solid-state V-51 signal was less than 20% of V2O5 and arose from diamagnetic V4+ or V5+.This study demonstrates the use of real-time NMR techniques as a powerful analysis tool for the exfoliation of bulk materials into nanosheets. A deeper understanding of this process will pave the way to tailor these important materials.

  • 11.
    Gordeeva, Alisa
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Hsu, Ying-Jui
    Jenei, István Zoltán
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    B. Brant Carvalho, Paulo H.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Simak, Sergei
    Andersson, Ove
    Häussermann, Ulrich
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Layered Zinc Hydroxide Dihydrate, Zn5(OH)10·2H2O, from Hydrothermal Conversion of ε‑Zn(OH)2 at Gigapascal Pressures and its Transformation to Nanocrystalline ZnO2020In: ACS Omega, E-ISSN 2470-1343, Vol. 5, no 28, p. 17617-17627Article in journal (Refereed)
    Abstract [en]

    Layered zinc hydroxides (LZHs) with the general formula (Zn2+)(x)(OH-)(2x-my ),(A(m-))(y)center dot nH(2)O (A(m-) = Cl- , NO3- , ac(-) , SO42-, etc) are considered as useful precursors for the fabrication of functional ZnO nanostructures. Here, we report the synthesis and structure characterization of the hitherto unknown binary representative of the LZH compound family, Zn-5(OH)(10)center dot 2H(2)O, with A(m-) = OH- , x = 5, y = 2, and n = 2. Zn-5(OH)(10)center dot 2H(2)O was afforded quantitatively by pressurizing mixtures of epsilon-Zn(OH)(2) (wulfingite) and water to 1-2 GPa and applying slightly elevated temperatures, 100-200 degrees C. The monoclinic crystal structure was characterized from powder X-ray diffraction data (space group C2/c, a = 15.342(7) angstrom, b = 6.244(6) angstrom, c = 10.989(7) angstrom, beta = 100.86(1)degrees). It features neutral zinc hydroxide layers, composed of octahedrally and tetrahedrally coordinated Zn ions with a 3:2 ratio, in which H2O is intercalated. The interlayer d(200) distance is 7.53 angstrom. The H-bond structure of Zn-5(OH)(10)center dot 2H(2)O was analyzed by a combination of infrared/Raman spectroscopy, computational modeling, and neutron powder diffraction. Interlayer H2O molecules are strongly H-bonded to five surrounding OH groups and appear orientationally disordered. The decomposition of Zn-5(OH)(10)center dot 2H(2)O, which occurs thermally between 70 and 100 degrees C, was followed in an in situ transmission electron microscopy study and ex situ annealing experiments. It yields initially 5-15 nm sized hexagonal w-ZnO crystals, which, depending on the conditions, may intergrow to several hundred nm-large two-dimensional, flakelike crystals within the boundary of original Zn-5(OH)(10)center dot 2H(2)O particles.

  • 12.
    Li, Yunxiang
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Wang, Xia
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Thersleff, Thomas
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Svensson, Gunnar
    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).
    Silicoaluminophosphate (SAPO)-Templated Activated Carbons2019In: ACS Omega, E-ISSN 2470-1343, Vol. 4, no 6, p. 9889-9895Article in journal (Refereed)
    Abstract [en]

    Microporous activated carbon was prepared by depositing and pyrolyzing propylene within the microporous voids of SAPO-37 and subsequently removing the template by a treatment with HCl and NaOH. The carbon had a high surface area and large micropore and ultramicropore volumes. The yield, crystallinity, morphology, and adsorption properties compared well with those of a structurally related zeolite-Y-templated carbon. No HF was needed to remove the SAPO-37 template in contrast to the zeolite Y template, which could be of industrial importance.

  • 13.
    Manta, Bianca
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Engelmark Cassimjee, Karim
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Himo, Fahmi
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Quantum Chemical Study of Dual-Substrate Recognition in ω-Transaminase2017In: ACS Omega, E-ISSN 2470-1343, Vol. 2, no 3, p. 890-898Article in journal (Refereed)
    Abstract [en]

    ω-Transaminases are attractive biocatalysts for the production of chiral amines. These enzymes usually have a broad substrate range. Their substrates include hydrophobic amines as well as amino acids, a feature referred to as dual-substrate recognition. In the present study, the reaction mechanism for the half-transamination of L-alanine to pyruvate in (S)-selective Chromobacterium violaceum ω-transaminase is investigated using density functional theory calculations. The role of a flexible arginine residue, Arg416, in the dual-substrate recognition is investigated by employing two active-site models, one including this residue and one lacking it. The results of this study are compared to those of the mechanism of the conversion of (S)-1-phenylethylamine to acetophenone. The calculations suggest that the deaminations of amino acids and hydrophobic amines follow essentially the same mechanism, but the energetics of the reactions differ significantly. It is shown that the amine is kinetically favored in the half-transamination of L-alanine/pyruvate, whereas the ketone is kinetically favored in the half-transamination of (S)-1-phenylethylamine/acetophenone. The calculations further support the proposal that the arginine residue facilitates the dual-substrate recognition by functioning as an arginine switch, where the side chain is positioned inside or outside of the active site depending on the substrate. Arg416 participates in the binding of L-alanine by forming a salt bridge to the carboxylate moiety, whereas the conversion of (S)-1-phenylethylamine is feasible in the absence of Arg416, which here represents the case in which the side chain of Arg416 is positioned outside of the active site.

  • 14.
    Mitoudi Vagourdi, Eleni
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zhang, Weiguo
    Denisova, Ksenia
    Lemmens, Peter
    Halasyamani, P. Shiv
    Johnsson, Mats
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Synthesis and Characterization of Two New Second Harmonic Generation Active Iodates: K3Sc(IO3)6 and KSc(IO3)3Cl2020In: ACS Omega, E-ISSN 2470-1343, Vol. 5, no 10, p. 5235-5240Article in journal (Refereed)
    Abstract [en]

    Transparent single crystals of two new iodates K3Sc(IO3)6 and KSc(IO3)3Cl have been synthesized hydrothermally. Single-crystal X-ray diffraction was used to determine their crystal structures. Both compounds crystallize in non-centrosymmetric space groups. The compound K3Sc(IO3)6 crystallizes in the orthorhombic space group Fdd2. The crystal structure is made up of [ScO6] octahedra, [IO3] trigonal pyramids, and [KO8] distorted cubes. The compound KSc(IO3)3Cl crystallizes in the trigonal space group R3. The building blocks are [ScO6] octahedra, [KO12] polyhedra, and [IO3] trigonal pyramids. The Cl– ions act as counter ions and reside in tunnels in the crystal structure. The second harmonic generation (SHG) measurements at room temperature, using 1064 nm radiation, on polycrystalline samples show that the SHG intensities of K3Sc(IO3)6 and KSc(IO3)3Cl are around 2.8 and 2.5 times that of KH2PO4 (KDP), respectively. In addition, K3Sc(IO3)6 and KSc(IO3)3Cl are phase-matchable at the fundamental wavelength of 1064 nm. The large anharmonicity in the optical response of both compounds is further supported by an anomalous temperature dependence of optical phonon frequencies as well as their enlarged intensities in Raman scattering. The latter corresponds to a very large electronic polarizability.

  • 15.
    Mitoudi-Vagourdi, Eleni
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Rienmüller, Julia
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Lemmens, Peter
    Gnezdilov, Vladimir
    Kremer, Reinhard K.
    Johnsson, Mats
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Synthesis and Magnetic Properties of the KCu(IO3)(3) Compound with [CuO5](infinity) Chains2019In: ACS Omega, E-ISSN 2470-1343, Vol. 4, no 12, p. 15168-15174Article in journal (Refereed)
    Abstract [en]

    The new quaternary iodate KCu(IO3)(3) has been prepared by hydrothermal synthesis. KCu(IO3)(3) crystallizes in the monoclinic space group P2(1)/n with unit cell parameters a = 9.8143(4) angstrom, b = 8.2265(4) angstrom, c = 10.8584(5) angstrom,beta = 91.077(2)degrees, and z = 4. The crystals are light blue and translucent. There are three main building units making up the crystal structure: [KO10] irregular polyhedra, [CuO6] distorted octahedra, and [IO3] trigonal pyramids. The Jahn-Teller elongated [CuO6] octahedra connect to each other via corner sharing to form [CuO5](infinity) zigzag chains along [010]; the other building blocks separate these chains. The Raman modes can be divided into four groups; the lower two groups into mainly lattice modes involving K and Cu displacements and the upper two groups into mainly bending and stretching modes of [IO3E], where E represents a lone pair of electron. At low temperatures, the magnetic susceptibility is characterized by a broad maximum centered at similar to 5.4 K, characteristic for antiferromagnetic short-range ordering. Long-range magnetic ordering at T-C = 1.32 K is clearly evidenced by a sharp anomaly in the heat capacity. The magnetic susceptibility can be very well described by a spin S = 1/2 antiferromagnetic Heisenberg chain with a nearest-neighbor spin exchange of similar to 8.9 K.

  • 16.
    Nedumkandathil, Reji
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Jaworski, Aleksander
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Bernin, Diana
    Karlsson, Maths
    Eklof-Österberg, Carin
    Neagu, Alexandra
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Tai, Cheuk-Wai
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Pell, Andrew J.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Häussermann, Ulrich
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Hydride Reduction of BaTiO3 - Oxyhydride Versus O Vacancy Formation2018In: ACS Omega, E-ISSN 2470-1343, Vol. 3, no 9, p. 11426-11438Article in journal (Refereed)
    Abstract [en]

    We investigated the hydride reduction of tetragonal BaTiO3 using the metal hydrides CaH2, NaH, MgH2, NaBH4, and NaAlH4. The reactions employed molar BaTiO3/H ratios of up to 1.8 and temperatures near 600 degrees C. The air-stable reduced products were characterized by powder X-ray diffraction (PXRD), transmission electron microscopy, thermogravimetric analysis (TGA), and H-1 magic angle spinning (MAS) NMR spectroscopy. PXRD showed the formation of cubic products-indicative of the formation of BaTiO3-xHx. except for NaH. Lattice parameters were in a range between 4.005 angstrom (for NaBH4-reduced samples) and 4.033 A (for MgH2-reduced samples). With increasing H/BaTiO3 ratio, CaH2-, NaAlH4-, and MgH2-reduced samples were afforded as two-phase mixtures. TGA in air flow showed significant weight increases of up to 3.5% for reduced BaTiO3, suggesting that metal hydride reduction yielded oxyhydrides BaTiO3-xHx with x values larger than 0.5. H-1 MAS NMR spectroscopy, however, revealed rather low concentrations of H and thus a simultaneous presence of O vacancies in reduced BaTiO3. It has to be concluded that hydride reduction of BaTiO3 yields complex disordered materials BaTiO3-xHy square((x-y)) with x up to 0.6 and y in a range 0.04-0.25, rather than homogeneous solid solutions BaTiO3-xHx. Resonances of (hydridic) H substituting O in the cubic perovskite structure appear in the -2 to -60 ppm spectral region. The large range of negative chemical shifts and breadth of the signals signifies metallic conductivity and structural disorder in BaTiO3-xHy square((x-y)). Sintering of BaTiO3-xHy square((x-y)) in a gaseous H-2 atmosphere resulted in more ordered materials, as indicated by considerably sharper H-1 resonances.

  • 17. Noormägi, Andra
    et al.
    Golubeva, Tatjana
    Berntsson, Elina
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics. Tallinn University of Technology, Estonia.
    Wärmländer, Sebastian K. T. S.
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics.
    Tõugu, Vello
    Palumaa, Peep
    Direct Competition of ATCUN Peptides with Human Serum Albumin for Copper(II) Ions Determined by LC-ICP MS2023In: ACS Omega, E-ISSN 2470-1343, Vol. 8, no 37, p. 33912-33919Article in journal (Refereed)
    Abstract [en]

    Copper is an indispensable biometal, primarily serving as a redox-competent cofactor in numerous proteins. Apart from preformed copper-binding sites within the protein structures, small peptide motifs exist called ATCUN, which are composed of an N-terminal tripeptide XZH, able to bind Cu(II) ions in exchangeable form. These motifs are common for serum albumin, but they are also present in a wide range of proteins and peptides. These proteins and peptides can be involved in copper metabolism, and copper ions can affect their biological role. The distribution of copper between the ATCUN peptides, including truncated amyloid-β (Aβ) peptides Aβ4–42 and Aβ11–42, which may be involved in Alzheimer’s disease pathogenesis, is mainly determined by their concentrations and relative Cu(II)-binding affinities. The Cu(II)-binding affinity (log Kd) of several ATCUN peptides, determined by different methods and authors, varies by more than three orders of magnitude. This variation may be attributed to the chemical properties of peptides but can also be influenced by the differences in methods and experimental conditions used for the determination of Kd. In the current study, we performed direct competition experiments between selected ATCUN peptides and HSA by using an LC-ICP MS-based approach. We demonstrated that ATCUN and truncated Aβ peptides Aβ4–16 and Aβ11–15 bind Cu(II) ions with an affinity similar to that for HSA. Our results demonstrate that ATCUN motifs cannot compete with excess HSA for the binding of Cu(II) ions in the blood and cerebrospinal fluid. 

  • 18. Orebom, Alexander
    et al.
    Verendel, J. Johan
    Samec, Joseph S. M.
    Stockholm University, Faculty of Science, Department of Organic Chemistry. RenFuel AB, Sweden.
    High Yields of Bio Oils from Hydrothermal Processing of Thin Black Liquor without the Use of Catalysts or Capping Agents2018In: ACS Omega, E-ISSN 2470-1343, Vol. 3, no 6, p. 6757-6763Article in journal (Refereed)
    Abstract [en]

    Black liquor (BL) from the kraft pulping process has been treated at elevated temperatures (380 degrees C) in a batch reactor to give high yields of a bio oil comprising monomeric phenolic compounds that were soluble in organic solvents and mineral oil and a water fraction with inorganic salts. The metal content in the product was < 20 ppm after a simple extraction step. A correlation between concentration, temperature, and reaction time with respect to yield of desired product was found. At optimal reaction conditions (treating BL with 16 wt % dry substance at 380 degrees C for 20 min), the yield of extractable organics was around 80% of the original lignin with less than 7% of char. The product was analyzed by gel permeable chromatography, mass spectroscopy, nuclear magnetic resonance, elemental analysis, and inductively coupled plasma. It was found that a large fraction composed of mainly cresols, xylenols, and mesitols. This process provides a pathway to convert a major waste stream from a pulp mill into a refinery feed for fuel or chemical production, whereas at the same time the inorganic chemicals are recovered and can be returned back to the pulp mill.

  • 19.
    Rebič, Matúš
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Stockholm University, Science for Life Laboratory (SciLifeLab). P. J. Šafárik University, Slovakia.
    Mocci, Francesca
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Stockholm University, Science for Life Laboratory (SciLifeLab). University of Cagliari, Italy.
    Uličný, Jozef
    Lyubartsev, Alexander P.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Stockholm University, Science for Life Laboratory (SciLifeLab). University of Cagliari, Italy.
    Laaksonen, Aatto
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Stockholm University, Science for Life Laboratory (SciLifeLab). University of Cagliari, Italy; Stellenbosch University, South Africa.
    Coarse-Grained Simulation of Rodlike Higher-Order Quadruplex Structures at Different Salt Concentrations2017In: ACS Omega, E-ISSN 2470-1343, Vol. 2, no 2, p. 386-396Article in journal (Refereed)
    Abstract [en]

    We present a coarse-grained (CG) model of a rodlike higher-order quadruplex with explicit monovalent salts, which was developed from radial distribution functions of an underlying reference atomistic molecular dynamics simulation using inverse Monte Carlo technique. This work improves our previous CG model and extends its applicability beyond the minimal salt conditions, allowing its use at variable ionic strengths. The strategies necessary for the model development are clearly explained and discussed. The effects of the number of stacked quadruplexes and varied salt concentration on the elasticity of the rodlike higher-order quadruplex structures are analyzed. The CG model reproduces the deformations of the terminal parts in agreement with experimental observations without introducing any special parameters for terminal beads and reveals slight differences in the rise and twist of the G-quartet arrangement along the studied biopolymer. The conclusions of our study can be generalized for other G-quartet-based structures.

  • 20.
    Saadattalab, Vahid
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Wang, Xia
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Szego, Anthony E.
    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).
    Effects of Metal Ions, Metal, and Metal Oxide Particles on the Synthesis of Hydrochars2020In: ACS Omega, E-ISSN 2470-1343, Vol. 5, no 11, p. 5601-5607Article, review/survey (Refereed)
    Abstract [en]

    Global concerns regarding climate change and the energy crisis have stimulated, among other things, research on renewable and sustainable materials. In relation to that, hydrothermal carbonization of wet biomass has been shown to be a low-cost method for the production of hydrochars. Such hydrochars can be refined into materials that can be used in water purification, for CO2 capture, and in the energy sector. Here, we review the use of metal ions and particles to catalyze the formation of hydrochars and related hybrid materials. First, the effects of using silver, cobalt, tellurium, copper ions, and particles on the hydrothermal carbonization of simple sugars and biomass are discussed. Second, we discuss the structural effects of iron ions and particles on the hydrochars in conjunction with their catalytic effects on the carbonization. Among the catalysts, iron ions or oxides have low cost and allow magnetic features to be introduced in carbon-containing hybrid materials, which seems to be promising for commercial applications.

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  • 21. Spektor, Kristina
    et al.
    Crichton, Wilson A.
    Filippov, Stanislav
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Linköping University, Sweden.
    Klarbring, Johan
    Simak, Sergei
    Fischer, Andreas
    Häussermann, Ulrich
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Na-Ni-H Phase Formation at High Pressures and High Temperatures: Hydrido Complexes [NiH5](3-) Versus the Perovskite NaNiH32020In: ACS Omega, E-ISSN 2470-1343, Vol. 5, no 15, p. 8730-8743Article in journal (Refereed)
    Abstract [en]

    The Na-Ni-H system was investigated by in situ synchrotron diffraction studies of reaction mixtures NaH-Ni-H-2 at around 5, 10, and 12 GPa. The existence of ternary hydrogen-rich hydrides with compositions Na3NiH5 and NaNiH3, where Ni attains the oxidation state II, is demonstrated. Upon heating at similar to 5 GPa, face-centered cubic (fcc) Na3NiH5 forms above 430 degrees C. Upon cooling, it undergoes a rapid and reversible phase transition at 330 degrees C to an orthorhombic (Cmcm) form. Upon pressure release, Na3NiH5 further transforms into its recoverable Pnma form whose structure was elucidated from synchrotron powder diffraction data, aided by first-principles density functional theory (DFT) calculations. Na3NiH5 features previously unknown square pyramidal 18- electron complexes NiH53-. In the high temperature fcc form, metal atoms are arranged as in the Heusler structure, and ab initio molecular dynamics simulations suggest that the complexes are dynamically disordered. The Heusler-type metal partial structure is essentially maintained in the low temperature Cmcm form, in which NiH53- complexes are ordered. It is considerably rearranged in the low pressure Pnma form. Experiments at 10 GPa showed an initial formation of fcc Na3NiH5 followed by the addition of the perovskite hydride NaNiH3, in which Ni(II) attains an octahedral environment by H atoms. NaNiH3 is recoverable at ambient pressures and represents the sole product of 12 GPa experiments. DFT calculations show that the decomposition of Na3NiH5 = NaNiH3 + 2 NaH is enthalpically favored at all pressures, suggesting that Na3NiH5 is metastable and its formation is kinetically favored. Ni-H bonding in metallic NaNiH3 is considered covalent, as in electron precise Na3NiH5, but delocalized in the polyanion [NiH3](-).

  • 22.
    Valencia, Luis
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Arumughan, Vishnu
    Jalvo, Blanca
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Maria, Hanna J.
    Thomas, Sabu
    Mathew, Aji P.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Nanolignocellulose Extracted from Environmentally Undesired Prosopis juliflora2019In: ACS Omega, E-ISSN 2470-1343, Vol. 4, no 2, p. 4330-4338Article in journal (Refereed)
    Abstract [en]

    Rising sustainability demands the search of new low-market-value sources of lignocellulosic biomass as raw material for nanocellulose processing. In this paper, we accordingly propose the isolation of nanocellulose from Prosopis juliflora, an abundant but environmentally undesired tree. P. juliflora wood was powered, refined by steam explosion and bleaching, and subsequently used to isolate cellulose nanocrystals and nanofibers by means of acid hydrolysis and mechanical fibrillation. The derived nanocrystals had a rod-shaped structure with an average diameter of 20 nm and length of 150 nm, whereas the nanofibers had a diameter of 10 nm and length in micron size. Moreover, we report a simple method to isolate nanolignocellulose by using partially bleached P. juliflora as feedstock. The presence of lignin provided antioxidant and antimicrobial activity to nanocellulose, as well as hydrophobicity and increased thermal stability. The study demonstrates the successful use of P. juliflora to extract functional nanomaterials, which compensate for its environmental concern and declining market interest.

1 - 22 of 22
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