X-ray Scattering and O–O Pair-Distribution Functions of Amorphous Ices

Mariedahl, Daniel; Perakis, Fivos; Späh, Alexander; Pathak, Harshad; Kim, Kyung Hwan; Camisasca, Gaia; Schlesinger, Daniel; Benmore, Chris; Pettersson, Lars Gunnar Moody; Nilsson, Anders; Amann-Winkel, Katrin

doi:10.1021/acs.jpcb.8b04823

Title: X-ray Scattering and O–O Pair-Distribution Functions of Amorphous Ices

Journal Article · Mon Jul 23 00:00:00 EDT 2018 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.8b04823· OSTI ID:1480853

Mariedahl, Daniel ^[1]; Perakis, Fivos ^[1]; Späh, Alexander ^[1]; Pathak, Harshad ^[1]; Kim, Kyung Hwan ^[1]; Camisasca, Gaia ^[1]; Schlesinger, Daniel ^[2]; Benmore, Chris ^[3]; Pettersson, Lars Gunnar Moody ^[1];

^[1];

^[1]

Stockholm Univ. (Sweden). Dept. of Physics, AlbaNova University Center
Stockholm Univ. (Sweden). Dept. of Environmental Science and Analytical Chemistry (ACES), Bolin Centre for Climate Research
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS), X-Ray Science Division

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.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: European Research Council (ERC); Swedish Research Council (SRC); USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1480853

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 122, Issue 30; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 35 works

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References (62)

Supercooled and glassy water Debenedetti, Pablo G. Journal of Physics: Condensed Matter, Vol. 15, Issue 45 https://doi.org/10.1088/0953-8984/15/45/R01	journal	October 2003
The structural origin of anomalous properties of liquid water Nilsson, Anders; Pettersson, Lars G. M. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9998	journal	December 2015
Water: A Tale of Two Liquids Gallo, Paola; Amann-Winkel, Katrin; Angell, Charles Austen Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00750	journal	April 2016
The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water Limmer, David T.; Chandler, David The Journal of Chemical Physics, Vol. 135, Issue 13 https://doi.org/10.1063/1.3643333	journal	October 2011
Escaping the no man's land: Recent experiments on metastable liquid water Caupin, Frédéric Journal of Non-Crystalline Solids, Vol. 407 https://doi.org/10.1016/j.jnoncrysol.2014.09.037	journal	January 2015
An apparently first-order transition between two amorphous phases of ice induced by pressure Mishima, O.; Calvert, L. D.; Whalley, E. Nature, Vol. 314, Issue 6006 https://doi.org/10.1038/314076a0	journal	March 1985
The relationship between liquid, supercooled and glassy water Mishima, Osamu; Stanley, H. Eugene Nature, Vol. 396, Issue 6709 https://doi.org/10.1038/24540	journal	November 1998
Phase behaviour of metastable water Poole, Peter H.; Sciortino, Francesco; Essmann, Ulrich Nature, Vol. 360, Issue 6402 https://doi.org/10.1038/360324a0	journal	November 1992
Metastable liquid–liquid transition in a molecular model of water Palmer, Jeremy C.; Martelli, Fausto; Liu, Yang Nature, Vol. 510, Issue 7505 https://doi.org/10.1038/nature13405	journal	June 2014
One substance, two liquids? Debenedetti, Pablo G. Nature, Vol. 392, Issue 6672 https://doi.org/10.1038/32286	journal	March 1998
Colloquium : Water’s controversial glass transitions Amann-Winkel, Katrin; Böhmer, Roland; Fujara, Franz Reviews of Modern Physics, Vol. 88, Issue 1 https://doi.org/10.1103/RevModPhys.88.011002	journal	February 2016
Vitreous Ice: Irreversible Transformations During Warm-Up McMILLAN, J. A.; Los, S. C. Nature, Vol. 206, Issue 4986 https://doi.org/10.1038/206806a0	journal	May 1965
Complete vitrification in pure liquid water and dilute aqueous solutions Brüggeller, Peter; Mayer, Erwin Nature, Vol. 288, Issue 5791 https://doi.org/10.1038/288569a0	journal	December 1980
Glass-liquid transition and the enthalpy of devitrification of annealed vapor-deposited amorphous solid water: a comparison with hyperquenched glassy water Hallbrucker, Andreas; Mayer, Erwin; Johari, G. P. The Journal of Physical Chemistry, Vol. 93, Issue 12 https://doi.org/10.1021/j100349a061	journal	June 1989
‘Melting ice’ I at 77 K and 10 kbar: a new method of making amorphous solids Mishima, O.; Calvert, L. D.; Whalley, E. Nature, Vol. 310, Issue 5976 https://doi.org/10.1038/310393a0	journal	August 1984
A second distinct structural “state” of high-density amorphous ice at 77 K and 1 bar Loerting, Thomas; Salzmann, Christoph; Kohl, Ingrid Physical Chemistry Chemical Physics, Vol. 3, Issue 24 https://doi.org/10.1039/b108676f	journal	December 2001
Equilibrated High-Density Amorphous Ice and Its First-Order Transition to the Low-Density Form Winkel, Katrin; Mayer, Erwin; Loerting, Thomas The Journal of Physical Chemistry B, Vol. 115, Issue 48 https://doi.org/10.1021/jp203985w	journal	December 2011
Water polyamorphism: Reversibility and (dis)continuity Winkel, Katrin; Elsaesser, Michael S.; Mayer, Erwin The Journal of Chemical Physics, Vol. 128, Issue 4 https://doi.org/10.1063/1.2830029	journal	January 2008
Annealed high-density amorphous ice under pressure Nelmes, Richard J.; Loveday, John S.; Strässle, Thierry Nature Physics, Vol. 2, Issue 6 https://doi.org/10.1038/nphys313	journal	May 2006
Water's second glass transition Amann-Winkel, K.; Gainaru, C.; Handle, P. H. Proceedings of the National Academy of Sciences, Vol. 110, Issue 44 https://doi.org/10.1073/pnas.1311718110	journal	October 2013
Molecular Reorientation Dynamics Govern the Glass Transitions of the Amorphous Ices Shephard, J. J.; Salzmann, C. G. The Journal of Physical Chemistry Letters, Vol. 7, Issue 12 https://doi.org/10.1021/acs.jpclett.6b00881	journal	May 2016
Diffusive dynamics during the high-to-low density transition in amorphous ice Perakis, Fivos; Amann-Winkel, Katrin; Lehmkühler, Felix Proceedings of the National Academy of Sciences, Vol. 114, Issue 31 https://doi.org/10.1073/pnas.1705303114	journal	June 2017
Kinetics of the high- to low-density amorphous water transition Koza, M. M.; Schober, H.; Fischer, H. E. Journal of Physics: Condensed Matter, Vol. 15, Issue 3 https://doi.org/10.1088/0953-8984/15/3/301	journal	January 2003
Structural Studies of Several Distinct Metastable Forms of Amorphous Ice Tulk, C. A. Science, Vol. 297, Issue 5585 https://doi.org/10.1126/science.1074178	journal	August 2002
Nature of Amorphous Polymorphism of Water Koza, M. M.; Geil, B.; Winkel, K. Physical Review Letters, Vol. 94, Issue 12 https://doi.org/10.1103/PhysRevLett.94.125506	journal	April 2005
Direct structural measurements of relaxation processes during transformations in amorphous ice Guthrie, Malcolm; Urquidi, Jacob; Tulk, Chris A. Physical Review B, Vol. 68, Issue 18 https://doi.org/10.1103/PhysRevB.68.184110	journal	November 2003
A structural study of very high-density amorphous ice Guthrie, Malcolm; Tulk, Chris A.; Benmore, Chris J. Chemical Physics Letters, Vol. 397, Issue 4-6 https://doi.org/10.1016/j.cplett.2004.07.116	journal	October 2004
The local and intermediate range structures of the five amorphous ices at 80K and ambient pressure: A Faber-Ziman and Bhatia-Thornton analysis Bowron, D. T.; Finney, J. L.; Hallbrucker, A. The Journal of Chemical Physics, Vol. 125, Issue 19 https://doi.org/10.1063/1.2378921	journal	November 2006
Structures of High and Low Density Amorphous Ice by Neutron Diffraction Finney, J. L.; Hallbrucker, A.; Kohl, I. Physical Review Letters, Vol. 88, Issue 22 https://doi.org/10.1103/PhysRevLett.88.225503	journal	May 2002
X-ray and Neutron Scattering of Water Amann-Winkel, Katrin; Bellissent-Funel, Marie-Claire; Bove, Livia E. Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00663	journal	April 2016
Investigation of the intermediate- and high-density forms of amorphous ice by molecular dynamics calculations and diffraction experiments Tse, John S.; Klug, Dennis D.; Guthrie, Malcolm Physical Review B, Vol. 71, Issue 21 https://doi.org/10.1103/PhysRevB.71.214107	journal	June 2005
Structure of high‐density amorphous water. I. X‐ray diffraction study Bizid, A.; Bosio, L.; Defrain, A. The Journal of Chemical Physics, Vol. 87, Issue 4 https://doi.org/10.1063/1.453149	journal	August 1987
Two-dimensional detector software: From real detector to idealised image or two-theta scan Hammersley, A. P.; Svensson, S. O.; Hanfland, M. High Pressure Research, Vol. 14, Issue 4-6, p. 235-248 https://doi.org/10.1080/08957959608201408	journal	January 1996
Relaxation effects in low density amorphous ice: Two distinct structural states observed by neutron diffraction Winkel, K.; Bowron, D. T.; Loerting, T. The Journal of Chemical Physics, Vol. 130, Issue 20 https://doi.org/10.1063/1.3139007	journal	May 2009
Chemical binding and electron correlation effects in x‐ray and high energy electron scattering Wang, Jiahu; Tripathi, Awadh N.; Smith, Vedene H. The Journal of Chemical Physics, Vol. 101, Issue 6 https://doi.org/10.1063/1.467407	journal	September 1994
PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data Qiu, Xiangyun; Thompson, Jeroen W.; Billinge, Simon J. L. Journal of Applied Crystallography, Vol. 37, Issue 4, p. 678-678 https://doi.org/10.1107/S0021889804011744	journal	July 2004
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q -range Skinner, Lawrie B.; Huang, Congcong; Schlesinger, Daniel The Journal of Chemical Physics, Vol. 138, Issue 7 https://doi.org/10.1063/1.4790861	journal	February 2013
What can x-ray scattering tell us about the radial distribution functions of water? Sorenson, Jon M.; Hura, Greg; Glaeser, Robert M. The Journal of Chemical Physics, Vol. 113, Issue 20 https://doi.org/10.1063/1.1319615	journal	November 2000
Oxygen as a Site Specific Probe of the Structure of Water and Oxide Materials Zeidler, Anita; Salmon, Philip S.; Fischer, Henry E. Physical Review Letters, Vol. 107, Issue 14 https://doi.org/10.1103/PhysRevLett.107.145501	journal	September 2011
Isotope effects in water as investigated by neutron diffraction and path integral molecular dynamics Zeidler, Anita; Salmon, Philip S.; Fischer, Henry E. Journal of Physics: Condensed Matter, Vol. 24, Issue 28 https://doi.org/10.1088/0953-8984/24/28/284126	journal	June 2012
The structure of water around the compressibility minimum Skinner, L. B.; Benmore, C. J.; Neuefeind, J. C. The Journal of Chemical Physics, Vol. 141, Issue 21 https://doi.org/10.1063/1.4902412	journal	December 2014
X‐ray and neutron scattering studies of the structure of hyperquenched glassy water Bellissent‐Funel, M. C.; Bosio, L.; Hallbrucker, A. The Journal of Chemical Physics, Vol. 97, Issue 2 https://doi.org/10.1063/1.463254	journal	July 1992
Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature Sellberg, J. A.; Huang, C.; McQueen, T. A. Nature, Vol. 510, Issue 7505 https://doi.org/10.1038/nature13266	journal	June 2014
X‐ray scattering in liquid water at pressures of up to 7.7 kbar: Test of a fluctuation model Okhulkov, A. V.; Demianets, Yu. N.; Gorbaty, Yu. E. The Journal of Chemical Physics, Vol. 100, Issue 2 https://doi.org/10.1063/1.466584	journal	January 1994
How many amorphous ices are there? Loerting, Thomas; Winkel, Katrin; Seidl, Markus Physical Chemistry Chemical Physics, Vol. 13, Issue 19 https://doi.org/10.1039/c0cp02600j	journal	January 2011
Shrinking water's no man's land by lifting its low-temperature boundary Seidl, Markus; Fayter, Alice; Stern, Josef N. Physical Review B, Vol. 91, Issue 14 https://doi.org/10.1103/PhysRevB.91.144201	journal	April 2015
Isobaric annealing of high-density amorphous ice between 0.3 and 1.9 GPa: in situ density values and structural changes Salzmann, Christoph G.; Loerting, Thomas; Klotz, Stefan Phys. Chem. Chem. Phys., Vol. 8, Issue 3 https://doi.org/10.1039/B510168A	journal	January 2006
High-density amorphous ice: nucleation of nanosized low-density amorphous ice Tonauer, Christina M.; Seidl-Nigsch, Markus; Loerting, Thomas Journal of Physics: Condensed Matter, Vol. 30, Issue 3 https://doi.org/10.1088/1361-648X/aa9e76	journal	December 2017
Is High-Density Amorphous Ice Simply a “Derailed” State along the Ice I to Ice IV Pathway? Shephard, Jacob J.; Ling, Sanliang; Sosso, Gabriele C. The Journal of Physical Chemistry Letters, Vol. 8, Issue 7 https://doi.org/10.1021/acs.jpclett.7b00492	journal	March 2017
Pure ices IV and XII from high-density amorphous ice Salzmann, C. G.; Kohl, I.; Loerting, T. Canadian Journal of Physics, Vol. 81, Issue 1-2 https://doi.org/10.1139/p02-071	journal	January 2003
Formation of ice XII at different conditions Koza, Michael; Schober, Helmut; Tölle, Albert Nature, Vol. 397, Issue 6721 https://doi.org/10.1038/17717	journal	February 1999
Ice XII in Its Second Regime of Metastability Koza, M. M.; Schober, H.; Hansen, T. Physical Review Letters, Vol. 84, Issue 18 https://doi.org/10.1103/PhysRevLett.84.4112	journal	May 2000
Crystallisation of the amorphous ices in the intermediate pressure regime Stern, J.; Loerting, T. Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-03583-2	journal	June 2017
Neutron diffraction studies of ices III and IX on under‐pressure and recovered samples Londono, J. D.; Kuhs, W. F.; Finney, J. L. The Journal of Chemical Physics, Vol. 98, Issue 6 https://doi.org/10.1063/1.464942	journal	March 1993
The structure of a new phase of ice Lobban, C.; Finney, J. L.; Kuhs, W. F. Nature, Vol. 391, Issue 6664 https://doi.org/10.1038/34622	journal	January 1998
Absence of molecular mobility on nano-second time scales in amorphous ice phases Koza, M. M.; Geil, B.; Schober, H. Physical Chemistry Chemical Physics, Vol. 7, Issue 7 https://doi.org/10.1039/b414382e	journal	January 2005
Maxima in the thermodynamic response and correlation functions of deeply supercooled water Kim, Kyung Hwan; Späh, Alexander; Pathak, Harshad Science, Vol. 358, Issue 6370 https://doi.org/10.1126/science.aap8269	journal	December 2017
The temperature dependence of intermediate range oxygen-oxygen correlations in liquid water Schlesinger, Daniel; Wikfeldt, K. Thor; Skinner, Lawrie B. The Journal of Chemical Physics, Vol. 145, Issue 8 https://doi.org/10.1063/1.4961404	journal	August 2016
The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation Skinner, L. B.; Galib, M.; Fulton, J. L. The Journal of Chemical Physics, Vol. 144, Issue 13 https://doi.org/10.1063/1.4944935	journal	April 2016
Mechanical instability in ice I _h . A mechanism for pressure‐induced amorphization Tse, John S. The Journal of Chemical Physics, Vol. 96, Issue 7 https://doi.org/10.1063/1.462732	journal	April 1992
The mechanisms for pressure-induced amorphization of ice Ih Tse, J. S.; Klug, D. D.; Tulk, C. A. Nature, Vol. 400, Issue 6745 https://doi.org/10.1038/23216	journal	August 1999
Pressure-induced amorphization and polyamorphism: Inorganic and biochemical systems Machon, D.; Meersman, F.; Wilding, M. C. Progress in Materials Science, Vol. 61 https://doi.org/10.1016/j.pmatsci.2013.12.002	journal	April 2014

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