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  • 1.
    Amann-Winkel, Katrin
    et al.
    Stockholm University, Faculty of Science, Department of Physics.
    Bellissent-Funel, Marie-Claire
    Bove, Livia E.
    Loerting, Thomas
    Nilsson, Anders
    Stockholm University, Faculty of Science, Department of Physics.
    Paciaroni, Alessandro
    Schlesinger, Daniel
    Stockholm University, Faculty of Science, Department of Physics.
    Skinner, Lawrie
    X-ray and Neutron Scattering of Water2016In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, no 13, p. 7570-7589Article, review/survey (Refereed)
    Abstract [en]

    This review article focuses on the most recent advances in X-ray and neutron scattering studies of water structure, from ambient temperature to the deeply supercooled and amorphous states, and of water diffusive and collective dynamics, in disparate thermodynamic conditions and environments. In particular, the ability to measure X-ray and neutron diffraction of water with unprecedented high accuracy in an extended range of momentum transfers has allowed the derivation of detailed O-O pair correlation functions. A panorama of the diffusive dynamics of water in a wide range of temperatures (from 400 K down to supercooled water) and pressures (from ambient up to multiple gigapascals) is presented. The recent results obtained by quasi-elastic neutron scattering under high pressure are compared with the existing data from nuclear magnetic resonance, dielectric and infrared measurements, and modeling. A detailed description of the vibrational dynamics of water as measured by inelastic neutron scattering is presented. The dependence of the water vibrational density of states on temperature and pressure, and in the presence of biological molecules, is discussed. Results about the collective dynamics of water and its dispersion curves as measured by coherent inelastic neutron scattering and inelastic X-ray scattering in different thermodynamic conditions are reported.

  • 2.
    Amann-Winkel, Katrin
    et al.
    Stockholm University, Faculty of Science, Department of Physics. University of Innsbruck, Austria.
    Bowron, Daniel T.
    Loerting, Thomas
    Structural differences between unannealed and expanded high-density amorphous ice based on isotope substitution neutron diffraction2019In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028Article in journal (Refereed)
    Abstract [en]

    We here report isotope substitution neutron diffraction experiments on two variants of high-density amorphous ice (HDA): its unannealed form prepared via pressure-induced amorphization of hexagonal ice at 77 K, and its expanded form prepared via decompression of very-high density amorphous ice at 140 K. The latter is about 17 K more stable thermally, so that it can be heated beyond its glass-to-liquid transition to the ultraviscous liquid form at ambient pressure. The structural origin for this large thermal difference and the possibility to reach the deeply supercooled liquid state has not yet been understood. Here we reveal that the origin for this difference is found in the intermediate range structure, beyond about 3.6 angstrom. The hydration shell markedly differs at about 6 angstrom. The local order, by contrast, including the first as well as the interstitial space between first and second shell is very similar for both. 'eHDA' that is decompressed to 0.20 GPa instead of 0.07 GPa is here revealed to be rather far away from well-relaxed eHDA. Instead it turns out to be roughly halfway between VHDA and eHDA - stressing the importance for decompressing VHDA to at least 0.10 GPa to make an eHDA sample of good quality.

  • 3. Gallo, Paola
    et al.
    Arnann-Winkel, Katrin
    Stockholm University, Faculty of Science, Department of Physics.
    Angell, Charles Austen
    Anisimov, Mikhail Alexeevich
    Caupin, Frederic
    Chakravarty, Charusita
    Lascaris, Erik
    Loerting, Thomas
    Panagiotopoulos, Athanassios Zois
    Russo, John
    Sellberg, Jonas Alexander
    Stanley, Harry Eugene
    Tanaka, Hajime
    Vega, Carlos
    Xu, Limei
    Pettersson, Lars Gunnar Moody
    Stockholm University, Faculty of Science, Department of Physics.
    Water: A Tale of Two Liquids2016In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, no 13, p. 7463-7500Article, review/survey (Refereed)
    Abstract [en]

    Water is the most abundant liquid on earth and also the substance with the largest number of anomalies in its properties. It is a prerequisite for life and as such a most important subject of current research in chemical physics and physical chemistry. In spite of its simplicity as a liquid, it has an enormously rich phase diagram where different types of ices, amorphous phases, and anomalies disclose a path that points to unique thermodynamics of its supercooled liquid state that still hides many unraveled secrets. In this review we describe the behavior of water in the regime from ambient conditions to the deeply supercooled region. The review describes simulations and experiments on this anomalous liquid. Several scenarios have been proposed to explain the anomalous properties that become strongly enhanced in the supercooled region. Among those, the second critical-point scenario has been investigated extensively, and at present most experimental evidence point to this scenario. Starting from very low temperatures, a coexistence line between a high-density amorphous phase and a low-density amorphous phase would continue in a coexistence line between a high-density and a low-density liquid phase terminating in a liquid liquid critical point, LLCP. On approaching this LLCP from the one-phase region, a crossover in thermodynamics and dynamics can be found. This is discussed based on a picture of a temperature-dependent balance between a high-density liquid and a low-density liquid favored by, respectively, entropy and enthalpy, leading to a consistent picture of the thermodynamics of bulk water. Ice nucleation is also discussed, since this is what severely impedes experimental investigation of the vicinity of the proposed LLCP. Experimental investigation of stretched water, i.e., water at negative pressure, gives access to a different regime of the complex water diagram. Different ways to inhibit crystallization through confinement and aqueous solutions are discussed through results from experiments and simulations using the most sophisticated and advanced techniques. These findings represent tiles of a global picture that still needs to be completed. Some of the possible experimental lines of research that are essential to complete this picture are explored.

  • 4.
    Kim, Kyung Hwan
    et al.
    Stockholm University, Faculty of Science, Department of Physics.
    Späh, Alexander
    Stockholm University, Faculty of Science, Department of Physics.
    Pathak, Harshad
    Stockholm University, Faculty of Science, Department of Physics.
    Perakis, Fivos
    Stockholm University, Faculty of Science, Department of Physics.
    Mariedahl, Daniel
    Stockholm University, Faculty of Science, Department of Physics.
    Amann-Winkel, Katrin
    Stockholm University, Faculty of Science, Department of Physics.
    Sellberg, Jonas A.
    Lee, Jae Hyuk
    Kim, Sangsoo
    Park, Jaehyun
    Nam, Ki Hyun
    Katayama, Tetsuo
    Nilsson, Anders
    Stockholm University, Faculty of Science, Department of Physics.
    Maxima in the thermodynamic response and correlation functions of deeply supercooled water2017In: Science, ISSN 0036-8075, E-ISSN 1095-9203, Vol. 358, no 6370, p. 1589-1593Article in journal (Refereed)
    Abstract [en]

    Femtosecond x-ray laser pulses were used to probe micrometer-sized water droplets that were cooled down to 227 kelvin in vacuum. Isothermal compressibility and correlation length were extracted from x-ray scattering at the low-momentum transfer region. The temperature dependence of these thermodynamic response and correlation functions shows maxima at 229 kelvin for water and 233 kelvin for heavy water. In addition, we observed that the liquids undergo the fastest growth of tetrahedral structures at similar temperatures. These observations point to the existence of a Widom line, defined as the locus of maximum correlation length emanating from a critical point at positive pressures in the deeply supercooled regime. The difference in the maximum value of the isothermal compressibility between the two isotopes shows the importance of nuclear quantum effects.

  • 5. Laksmono, Hartawan
    et al.
    McQueen, Trevor A.
    Sellberg, Jonas A.
    Stockholm University, Faculty of Science, Department of Physics. SLAC National Accelerator Laboratory, USA.
    Loh, N. Duane
    Huang, Congcong
    Schlesinger, Daniel
    Stockholm University, Faculty of Science, Department of Physics.
    Sierra, Raymond G.
    Hampton, Christina Y.
    Nordlund, Dennis
    Beye, Martin
    Martin, Andrew V.
    Barty, Anton
    Seibert, M. Marvin
    Messerschmidt, Marc
    Williams, Garth J.
    Boutet, Sebastien
    Arnann-Winkel, Katrin
    Stockholm University, Faculty of Science, Department of Physics. University of Innsbruck, Austria.
    Loerting, Thomas
    Pettersson, Lars G. M.
    Stockholm University, Faculty of Science, Department of Physics.
    Bogan, Michael J.
    Nilsson, Anders
    Stockholm University, Faculty of Science, Department of Physics. SLAC National Accelerator Laboratory, USA; .
    Anomalous Behavior of the Homogeneous Ice Nucleation Rate in No-Man's Land2015In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 6, no 14, p. 2826-2832Article in journal (Refereed)
    Abstract [en]

    We present an analysis of ice nucleation kinetics from near-ambient pressure water as temperature decreases below the homogeneous limit T-H by cooling micrometer-sized droplets (microdroplets) evaporatively at 10(3)-10(4) K/s and probing the structure ultrafast using femtosecond pulses from the Linac Coherent Light Source (LCLS) free-electron X-ray laser. Below 232 K, we observed a slower nucleation rate increase with decreasing temperature than anticipated from previous measurements, which we suggest is due to the rapid decrease in water's diffusivity. This is consistent with earlier findings that microdroplets do not crystallize at <227 K, but vitrify at cooling rates of 10(6)-10(7) K/s. We also hypothesize that the slower increase in the nucleation rate is connected with the proposed fragile-to-strong transition anomaly in water.

  • 6. Lemke, Sonja
    et al.
    Handle, Philip H.
    Plaga, Lucie J.
    Stern, Josef N.
    Seidl, Markus
    Fuentes-Landete, Violeta
    Amann-Winkel, Katrin
    Stockholm University, Faculty of Science, Department of Physics. University of Innsbruck, Austria.
    Koester, Karsten W.
    Gainaru, Catalin
    Loerting, Thomas
    Boehmer, Roland
    Relaxation dynamics and transformation kinetics of deeply supercooled water: Temperature, pressure, doping, and proton/deuteron isotope effects2017In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 147, no 3, article id 034506Article in journal (Refereed)
    Abstract [en]

    Above its glass transition, the equilibrated high-density amorphous ice (HDA) transforms to the low-density pendant (LDA). The temperature dependence of the transformation is monitored at ambient pressure using dielectric spectroscopy and at elevated pressures using dilatometry. It is found that near the glass transition temperature of deuterated samples, the transformation kinetics is 300 times slower than the structural relaxation, while for protonated samples, the time scale separation is at least 30 000 and insensitive to doping. The kinetics of the HDA to LDA transformation lacks a proton/deuteron isotope effect, revealing that this process is dominated by the restructuring of the oxygen network. The x-ray diffraction experiments performed on samples at intermediate transition stages reflect a linear combination of the LDA and HDA patterns implying a macroscopic phase separation, instead of a local intermixing of the two amorphous states.

  • 7.
    Mariedahl, Daniel
    et al.
    Stockholm University, Faculty of Science, Department of Physics.
    Perakis, Fivos
    Stockholm University, Faculty of Science, Department of Physics.
    Späh, Alexander
    Stockholm University, Faculty of Science, Department of Physics.
    Pathak, Harshad
    Stockholm University, Faculty of Science, Department of Physics.
    Kim, Kyung Hwan
    Stockholm University, Faculty of Science, Department of Physics.
    Benmore, Chris
    Nilsson, Anders
    Stockholm University, Faculty of Science, Department of Physics.
    Amann-Winkel, Katrin
    Stockholm University, Faculty of Science, Department of Physics.
    X-ray studies of the transformation from high- to low-density amorphous water2019In: Philosophical Transactions. Series A: Mathematical, physical, and engineering science, ISSN 1364-503X, E-ISSN 1471-2962, Vol. 377, no 2146, article id 20180164Article in journal (Refereed)
    Abstract [en]

    Here we report about the structural evolution during the conversion from high-density amorphous ices at ambient pressure to the low-density state. Using high-energy X-ray diffraction, we have monitored the transformation by following in reciprocal space the structure factor SOO(Q) and derived in real space the pair distribution function gOO(r). Heating equilibrated high-density amorphous ice (eHDA) at a fast rate (4Kmin-1), the transition to the low-density form occurs very rapidly, while domains of both high-and low-density coexist. On the other hand, the transition in the case of unannealed HDA (uHDA) and very-high-density amorphous ice is more complex and of continuous nature. The direct comparison of eHDA and uHDA indicates that the molecular structure of uHDA contains a larger amount of tetrahedral motives. The different crystallization behaviour of the derived low-density amorphous states is interpreted as emanating from increased tetrahedral coordination present in uHDA. This article is part of the theme issue 'The physics and chemistry of ice: scaffolding across scales, from the viability of life to the formation of planets'.

  • 8.
    Mariedahl, Daniel
    et al.
    Stockholm University, Faculty of Science, Department of Physics.
    Perakis, Fivos
    Stockholm University, Faculty of Science, Department of Physics.
    Späh, Alexander
    Stockholm University, Faculty of Science, Department of Physics.
    Pathak, Harshad
    Stockholm University, Faculty of Science, Department of Physics.
    Kim, Kyung Hwan
    Stockholm University, Faculty of Science, Department of Physics.
    Camisasca, Gaia
    Stockholm University, Faculty of Science, Department of Physics.
    Schlesinger, Daniel
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
    Benmore, Chris
    Pettersson, Lars Gunnar Moody
    Stockholm University, Faculty of Science, Department of Physics.
    Nilsson, Anders
    Stockholm University, Faculty of Science, Department of Physics.
    Arnann-Winkel, Katrin
    Stockholm University, Faculty of Science, Department of Physics.
    X-ray Scattering and O-O Pair-Distribution Functions of Amorphous Ices2018In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 122, no 30, p. 7616-7624Article in journal (Refereed)
    Abstract [en]

    The structure factor and oxygen-oxygen pair distribution functions of amorphous ices at liquid nitrogen temperature (T = 77 K) have been derived from wide-angle X-ray scattering (WAXS) up to interatomic distances of r = 23 angstrom, where local structure differences between the amorphous ices can be seen for the entire range. The distances to the first coordination shell for low-, high-, and very-high-density amorphous ice (LDA, HDA, VHDA) were determined to be 2.75, 2.78, and 2.80 angstrom, respectively, with high accuracy due to measurements up to a large momentum transfer of 23 angstrom(-1). Similarities in pair-distribution functions between LDA and supercooled water at 254.1 K, HDA and liquid water at 365.9 K, and VHDA and high-pressure liquid water were found up to around 8 angstrom, but beyond that at longer distances, the similarities were lost. In addition, the structure of the high-density amorphous ices was compared to high-pressure crystalline ices IV, IX, and XII, and conclusions were drawn about the local ordering.

  • 9.
    Pathak, Harshad
    et al.
    Stockholm University, Faculty of Science, Department of Physics.
    Späh, Alexander
    Stockholm University, Faculty of Science, Department of Physics.
    Amann-Winkel, Katrin
    Stockholm University, Faculty of Science, Department of Physics.
    Perakis, Fivos
    Stockholm University, Faculty of Science, Department of Physics.
    Kim, Kyung Hwan
    Stockholm University, Faculty of Science, Department of Physics.
    Nilsson, Anders
    Stockholm University, Faculty of Science, Department of Physics.
    Temperature dependent anomalous fluctuations in water: shift of approximate to 1 kbar between experiment and classical force field simulations2019In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028Article in journal (Refereed)
    Abstract [en]

    Here we report on the temperature dependence of the anomalous behaviour of water in terms of (i) its growth in tetrahedral structures, (ii) instantaneous spatial correlations from small angle x-ray scattering (SAXS) data, (iii) estimates of thermodynamic response functions of isothermal compressibility and (iv) thermal expansion coefficient. Water's thermal expansion coefficient is estimated for the first time at supercooled conditions from liquid water's structure factor. We used previously published data from classical force-fields of TIP4P/2005 and iAMOEBA to compare experimental data with molecular dynamics simulations and observe that these force-fields underestimate water's anomalous behaviour but perform better upon increasing pressure. We demonstrate that the molecular dynamics simulations can describe better the temperature dependent anomalous behaviour of ambient pressure water if simulated at 1 kbar. The deviation in anomalous fluctuations in the simulations is not restricted to approximate to 228 K but extends all the way to ambient temperatures.

  • 10.
    Perakis, Fivos
    et al.
    Stockholm University, Faculty of Science, Department of Physics. SLAC National Accelerator Laboratory, USA.
    Amann-Winkel, Katrin
    Stockholm University, Faculty of Science, Department of Physics.
    Lehmkühler, Felix
    Sprung, Michael
    Mariedahl, Daniel
    Stockholm University, Faculty of Science, Department of Physics.
    Sellberg, Jonas A.
    Pathak, Harshad
    Stockholm University, Faculty of Science, Department of Physics.
    Späh, Alexander
    Stockholm University, Faculty of Science, Department of Physics.
    Cavalca, Filippo
    Stockholm University, Faculty of Science, Department of Physics. SLAC National Accelerator Laboratory, USA.
    Schlesinger, Daniel
    Stockholm University, Faculty of Science, Department of Physics.
    Ricci, Alessandro
    Jain, Avni
    Massani, Bernhard
    Aubree, Flora
    Benmore, Chris J.
    Loerting, Thomas
    Grübel, Gerhard
    Pettersson, Lars G. M.
    Stockholm University, Faculty of Science, Department of Physics.
    Nilsson, Anders
    Stockholm University, Faculty of Science, Department of Physics.
    Diffusive dynamics during the high-to-low density transition in amorphous ice2017In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 114, no 31, p. 8193-8198Article in journal (Refereed)
    Abstract [en]

    Water exists in high- and low-density amorphous ice forms (HDA and LDA), which could correspond to the glassy states of high(HDL) and low-density liquid (LDL) in the metastable part of the phase diagram. However, the nature of both the glass transition and the high-to-low-density transition are debated and new experimental evidence is needed. Here we combine wide-angle X-ray scattering (WAXS) with X-ray photon-correlation spectroscopy (XPCS) in the small-angle X-ray scattering (SAXS) geometry to probe both the structural and dynamical properties during the high-to-low-density transition in amorphous ice at 1 bar. By analyzing the structure factor and the radial distribution function, the coexistence of two structurally distinct domains is observed at T = 125 K. XPCS probes the dynamics in momentum space, which in the SAXS geometry reflects structural relaxation on the nanometer length scale. The dynamics of HDA are characterized by a slow component with a large time constant, arising from viscoelastic relaxation and stress release from nanometer-sized heterogeneities. Above 110 K a faster, strongly temperature-dependent component appears, with momentum transfer dependence pointing toward nanoscale diffusion. This dynamical component slows down after transition into the low-density form at 130 K, but remains diffusive. The diffusive character of both the high- and low-density forms is discussed among different interpretations and the results are most consistent with the hypothesis of a liquid-liquid transition in the ultraviscous regime.

  • 11.
    Perakis, Fivos
    et al.
    Stockholm University, Faculty of Science, Department of Physics. SLAC National Accelerator Laboratory, USA.
    Camisasca, Gaia
    Stockholm University, Faculty of Science, Department of Physics.
    Lane, Thomas J.
    Späh, Alexander
    Stockholm University, Faculty of Science, Department of Physics.
    Wikfeldt, Kjartan Thor
    Stockholm University, Faculty of Science, Department of Physics.
    Sellberg, Jonas A.
    Lehmkühler, Felix
    Pathak, Harshad
    Stockholm University, Faculty of Science, Department of Physics.
    Kim, Kyung Hwan
    Stockholm University, Faculty of Science, Department of Physics.
    Amann-Winkel, Katrin
    Stockholm University, Faculty of Science, Department of Physics.
    Schreck, Simon
    Stockholm University, Faculty of Science, Department of Physics.
    Song, Sanghoon
    Sato, Takahiro
    Sikorski, Marcin
    Eilert, Andre
    McQueen, Trevor
    Ogasawara, Hirohito
    Nordlund, Dennis
    Roseker, Wojciech
    Koralek, Jake
    Nelson, Silke
    Hart, Philip
    Alonso-Mori, Roberto
    Feng, Yiping
    Zhu, Diling
    Robert, Aymeric
    Grübel, Gerhard
    Pettersson, Lars G. M.
    Stockholm University, Faculty of Science, Department of Physics.
    Nilsson, Anders
    Stockholm University, Faculty of Science, Department of Physics.
    Coherent X-rays reveal the influence of cage effects on ultrafast water dynamics2018In: Nature Communications, ISSN 2041-1723, E-ISSN 2041-1723, Vol. 9, article id 1917Article in journal (Refereed)
    Abstract [en]

    The dynamics of liquid water feature a variety of time scales, ranging from extremely fast ballistic-like thermal motion, to slower molecular diffusion and hydrogen-bond rearrangements. Here, we utilize coherent X-ray pulses to investigate the sub-100 fs equilibrium dynamics of water from ambient conditions down to supercooled temperatures. This novel approach utilizes the inherent capability of X-ray speckle visibility spectroscopy to measure equilibrium intermolecular dynamics with lengthscale selectivity, by measuring oxygen motion in momentum space. The observed decay of the speckle contrast at the first diffraction peak, which reflects tetrahedral coordination, is attributed to motion on a molecular scale within the first 120 fs. Through comparison with molecular dynamics simulations, we conclude that the slowing down upon cooling from 328 K down to 253 K is not due to simple thermal ballistic-like motion, but that cage effects play an important role even on timescales over 25 fs due to hydrogen-bonding.

  • 12.
    Späh, Alexander
    et al.
    Stockholm University, Faculty of Science, Department of Physics.
    Pathak, Harshad
    Stockholm University, Faculty of Science, Department of Physics.
    Kim, Kyung Hwan
    Stockholm University, Faculty of Science, Department of Physics.
    Perakis, Fivos
    Stockholm University, Faculty of Science, Department of Physics.
    Mariedahl, Daniel
    Stockholm University, Faculty of Science, Department of Physics.
    Amann-Winkel, Katrin
    Stockholm University, Faculty of Science, Department of Physics.
    Sellberg, Jonas A.
    Lee, Jae Hyuk
    Kim, Sangsoo
    Park, Jaehyun
    Nam, Ki Hyun
    Katayama, Tetsuo
    Nilsson, Anders
    Stockholm University, Faculty of Science, Department of Physics.
    Apparent power-law behavior of water's isothermal compressibility and correlation length upon supercooling2019In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, no 1, p. 26-31Article in journal (Refereed)
    Abstract [en]

    The isothermal compressibility and correlation length of supercooled water obtained from small-angle X-ray scattering (SAXS) were analyzed by fits based on an apparent power-law in the temperature range from 280 K down to the temperature of maximum compressibility at 229 K. Although the increase in thermodynamic response functions is not towards a critical point, it is still possible to obtain an apparent power law all the way to the maximum values with best-fit exponents of gamma = 0.40 +/- 0.01 for the isothermal compressibility and nu = 0.26 +/- 0.03 for the correlation length. The ratio between these exponents is close to a value of approximate to 0.5, as expected for a critical point, indicating the proximity of a potential second critical point. Comparison of gamma obtained from experiment with molecular dynamics simulations on the iAMOEBA water model shows that it would be located at pressures in the neighborhood of 1 kbar. The high value and sharpness of the compressibility maximum observed in the experiment are not reproduced by any of the existing classical water models, thus inviting further development of simulation models of water.

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