Water freezing and ice melting

Malolepsza, Edyta; Keyes, Tom

doi:10.1021/acs.jctc.5b00637

Title: Water freezing and ice melting

Journal Article · Mon Oct 12 00:00:00 EDT 2015 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.5b00637· OSTI ID:1247322

Malolepsza, Edyta ^[1]; Keyes, Tom ^[1]

Boston Univ., Boston, MA (United States). Department of Chemistry

The generalized replica exchange method (gREM) is designed to sample states with coexisting phases and thereby to describe strong first order phase transitions. The isobaric MD version of the gREM is presented and applied to freezing of liquid water, and melting of hexagonal and cubic ice. It is confirmed that coexisting states are well sampled. The statistical temperature as a function of enthalpy, T_S(H), is obtained. Hysteresis between freezing and melting is observed and discussed. The entropic analysis of phase transitions is applied and equilibrium transition temperatures, latent heats, and surface tensions are obtained for hexagonal ice↔liquid and cubic ice↔liquid, with excellent agreement with published values. A new method is given to assign water molecules among various symmetry types. As a result, pathways for water freezing, ultimately leading to hexagonal ice, are found to contain intermediate layered structures built from hexagonal and cubic ice.

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Research Organization:: Boston Univ., MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Contributing Organization:: Boston University Center For Computational Science

Grant/Contract Number:: SC0008810

OSTI ID:: 1247322

Journal Information:: Journal of Chemical Theory and Computation, Vol. 11, Issue 12; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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References (48)

Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing Matsumoto, Masakazu; Saito, Shinji; Ohmine, Iwao Nature, Vol. 416, Issue 6879 https://doi.org/10.1038/416409a	journal	March 2002
Generalized Replica Exchange Method Kim, Jaegil; Keyes, Thomas; Straub, John E. The Journal of Chemical Physics, Vol. 132, Issue 22 https://doi.org/10.1063/1.3432176	journal	June 2010
Effect of size polydispersity on liquid-glass crossover, liquid-crystal transition, and gas-liquid transition of Lennard-Jones fluids Terada, Yayoi; Keyes, Thomas; Kim, Jaegil 4TH INTERNATIONAL SYMPOSIUM ON SLOW DYNAMICS IN COMPLEX SYSTEMS: Keep Going Tohoku, AIP Conference Proceedings https://doi.org/10.1063/1.4794678	conference	January 2013
Order parameter free enhanced sampling of the vapor-liquid transition using the generalized replica exchange method Lu, Qing; Kim, Jaegil; Straub, John E. The Journal of Chemical Physics, Vol. 138, Issue 10 https://doi.org/10.1063/1.4794786	journal	March 2013
Exploring the Solid–Liquid Phase Change of an Adapted Dzugutov Model Using Generalized Replica Exchange Method Lu, Qing; Kim, Jaegil; Straub, John E. The Journal of Physical Chemistry B, Vol. 116, Issue 29 https://doi.org/10.1021/jp300406c	journal	February 2012
Molecular dynamics simulations at constant pressure and/or temperature Andersen, Hans C. The Journal of Chemical Physics, Vol. 72, Issue 4 https://doi.org/10.1063/1.439486	journal	February 1980
Isobaric Molecular Dynamics Version of the Generalized Replica Exchange Method (gREM): Liquid–Vapor Equilibrium Małolepsza, Edyta; Secor, Maxim; Keyes, Tom The Journal of Physical Chemistry B, Vol. 119, Issue 42 https://doi.org/10.1021/acs.jpcb.5b07614	journal	October 2015
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Entropic Description of Gas Hydrate Ice-Liquid Equilibrium via Enhanced Sampling of Coexisting Phases Małolepsza, Edyta; Kim, Jaegil; Keyes, Tom Physical Review Letters, Vol. 114, Issue 17 https://doi.org/10.1103/PhysRevLett.114.170601	journal	April 2015
Generalized ensemble method applied to study systems with strong first order transitions Małolepsza, E.; Kim, J.; Keyes, T. Journal of Physics: Conference Series, Vol. 640 https://doi.org/10.1088/1742-6596/640/1/012003	journal	September 2015
Communication: Iteration-free, weighted histogram analysis method in terms of intensive variables Kim, Jaegil; Keyes, Thomas; Straub, John E. The Journal of Chemical Physics, Vol. 135, Issue 6 https://doi.org/10.1063/1.3626150	journal	August 2011
Optimized Monte Carlo data analysis Ferrenberg, Alan M.; Swendsen, Robert H. Physical Review Letters, Vol. 63, Issue 12 https://doi.org/10.1103/PhysRevLett.63.1195	journal	September 1989
The microcanonical thermodynamics of finite systems: The microscopic origin of condensation and phase separations, and the conditions for heat flow from lower to higher temperatures Gross, D. H. E.; Kenney, J. F. The Journal of Chemical Physics, Vol. 122, Issue 22 https://doi.org/10.1063/1.1901658	journal	June 2005
Microcanonical entropy inflection points: Key to systematic understanding of transitions in finite systems Schnabel, Stefan; Seaton, Daniel T.; Landau, David P. Physical Review E, Vol. 84, Issue 1 https://doi.org/10.1103/PhysRevE.84.011127	journal	July 2011
Thermodynamics and Statistical Mechanics of Macromolecular Systems Bachmann, Michael Cambridge University Press https://doi.org/10.1017/CBO9781139028516	book	May 2014
Computer simulation of local order in condensed phases of silicon Stillinger, Frank H.; Weber, Thomas A. Physical Review B, Vol. 31, Issue 8 https://doi.org/10.1103/PhysRevB.31.5262	journal	April 1985
Water Modeled As an Intermediate Element between Carbon and Silicon ^† Molinero, Valeria; Moore, Emily B. The Journal of Physical Chemistry B, Vol. 113, Issue 13 https://doi.org/10.1021/jp805227c	journal	April 2009
Constant pressure molecular dynamics algorithms Martyna, Glenn J.; Tobias, Douglas J.; Klein, Michael L. The Journal of Chemical Physics, Vol. 101, Issue 5 https://doi.org/10.1063/1.467468	journal	September 1994
Polymorphic transitions in single crystals: A new molecular dynamics method Parrinello, M.; Rahman, A. Journal of Applied Physics, Vol. 52, Issue 12 https://doi.org/10.1063/1.328693	journal	December 1981
A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble Tuckerman, Mark E.; Alejandre, José; López-Rendón, Roberto Journal of Physics A: Mathematical and General, Vol. 39, Issue 19 https://doi.org/10.1088/0305-4470/39/19/S18	journal	April 2006
Rapid estimation of elastic constants by molecular dynamics simulation under constant stress Shinoda, Wataru; Shiga, Motoyuki; Mikami, Masuhiro Physical Review B, Vol. 69, Issue 13 https://doi.org/10.1103/PhysRevB.69.134103	journal	April 2004
Bond-orientational order in liquids and glasses Steinhardt, Paul J.; Nelson, David R.; Ronchetti, Marco Physical Review B, Vol. 28, Issue 2 https://doi.org/10.1103/PhysRevB.28.784	journal	July 1983
Accurate determination of crystal structures based on averaged local bond order parameters Lechner, Wolfgang; Dellago, Christoph The Journal of Chemical Physics, Vol. 129, Issue 11 https://doi.org/10.1063/1.2977970	journal	September 2008
Homogeneous ice nucleation from supercooled water Li, Tianshu; Donadio, Davide; Russo, Giovanna Physical Chemistry Chemical Physics, Vol. 13, Issue 44 https://doi.org/10.1039/c1cp22167a	journal	January 2011
Freezing, melting and structure of ice in a hydrophilic nanopore Moore, Emily B.; de la Llave, Ezequiel; Welke, Kai Physical Chemistry Chemical Physics, Vol. 12, Issue 16 https://doi.org/10.1039/b919724a	journal	January 2010
Beyond the Van Der Waals loop: What can be learned from simulating Lennard-Jones fluids inside the region of phase coexistence Binder, Kurt; Block, Benjamin J.; Virnau, Peter American Journal of Physics, Vol. 80, Issue 12 https://doi.org/10.1119/1.4754020	journal	December 2012
The evaporation/condensation transition of liquid droplets MacDowell, Luis G.; Virnau, Peter; Müller, Marcus The Journal of Chemical Physics, Vol. 120, Issue 11 https://doi.org/10.1063/1.1645784	journal	March 2004
A grain boundary groove measurement of the surface tension between ice and water Hardy, S. C. Philosophical Magazine, Vol. 35, Issue 2 https://doi.org/10.1080/14786437708237066	journal	February 1977
Measurement of interfacial free energy for ice/water system Hillig, William B. Journal of Crystal Growth, Vol. 183, Issue 3 https://doi.org/10.1016/S0022-0248(97)00411-9	journal	January 1998
Experimental Measurement of Methane and Carbon Dioxide Clathrate Hydrate Equilibria in Mesoporous Silica Anderson, Ross; Llamedo, Maria; Tohidi, Bahman The Journal of Physical Chemistry B, Vol. 107, Issue 15 https://doi.org/10.1021/jp0263370	journal	April 2003
Cahn–Hilliard-type density functional calculations for homogeneous ice nucleation in undercooled water Gránásy, L. Journal of Molecular Structure, Vol. 485-486 https://doi.org/10.1016/S0022-2860(99)00095-2	journal	August 1999
Kinetics of Homogeneous Nucleation in the Freezing of Large Water Clusters Huang, Jinfan; Bartell, Lawrence S. The Journal of Physical Chemistry, Vol. 99, Issue 12 https://doi.org/10.1021/j100012a010	journal	March 1995
Anisotropy in the crystal growth of hexagonal ice, I _h Rozmanov, Dmitri; Kusalik, Peter G. The Journal of Chemical Physics, Vol. 137, Issue 9 https://doi.org/10.1063/1.4748377	journal	September 2012
Best Face Forward: Crystal-Face Competition at the Ice–Water Interface Shultz, Mary Jane; Bisson, Patrick J.; Brumberg, Alexandra The Journal of Physical Chemistry B, Vol. 118, Issue 28 https://doi.org/10.1021/jp500956w	journal	May 2014
A Topographic View of Supercooled Liquids and Glass Formation Stillinger, F. H. Science, Vol. 267, Issue 5206 https://doi.org/10.1126/science.267.5206.1935	journal	March 1995
Relationship between protein folding thermodynamics and the energy landscape Kim, Jaegil; Keyes, Thomas; Straub, John E. Physical Review E, Vol. 79, Issue 3 https://doi.org/10.1103/PhysRevE.79.030902	journal	March 2009
Structure of ice crystallized from supercooled water Malkin, T. L.; Murray, B. J.; Brukhno, A. V. Proceedings of the National Academy of Sciences, Vol. 109, Issue 4 https://doi.org/10.1073/pnas.1113059109	journal	January 2012
Stacking disorder in ice I Malkin, Tamsin L.; Murray, Benjamin J.; Salzmann, Christoph G. Physical Chemistry Chemical Physics, Vol. 17, Issue 1 https://doi.org/10.1039/C4CP02893G	journal	January 2015
HIGH-RESOLUTION NEUTRON POWDER DIFFRACTION STUDY OF ICE I _c Kuhs, W. F.; Bliss, D. V.; Finney, J. L. Le Journal de Physique Colloques, Vol. 48, Issue C1 https://doi.org/10.1051/jphyscol:1987187	journal	March 1987
Formation of Stacking Faults during Ice Growth on Hexagonal and Cubic Substrates Carignano, Marcelo A. The Journal of Physical Chemistry C, Vol. 111, Issue 2 https://doi.org/10.1021/jp067388q	journal	January 2007
Formation and annealing of cubic ice: I. Modelling of stacking faults Hansen, T. C.; Koza, M. M.; Kuhs, W. F. Journal of Physics: Condensed Matter, Vol. 20, Issue 28 https://doi.org/10.1088/0953-8984/20/28/285104	journal	June 2008
On Understanding Stacking Fault Formation in Ice Pirzadeh, Payman; Kusalik, Peter G. Journal of the American Chemical Society, Vol. 133, Issue 4 https://doi.org/10.1021/ja109273m	journal	February 2011
Is it cubic? Ice crystallization from deeply supercooled water Moore, Emily B.; Molinero, Valeria Physical Chemistry Chemical Physics, Vol. 13, Issue 44 https://doi.org/10.1039/c1cp22022e	journal	January 2011
Extent and relevance of stacking disorder in "ice Ic" Kuhs, W. F.; Sippel, C.; Falenty, A. Proceedings of the National Academy of Sciences, Vol. 109, Issue 52 https://doi.org/10.1073/pnas.1210331110	journal	December 2012
Liquid-Ice Coexistence below the Melting Temperature for Water Confined in Hydrophilic and Hydrophobic Nanopores Moore, Emily B.; Allen, James T.; Molinero, Valeria The Journal of Physical Chemistry C, Vol. 116, Issue 13 https://doi.org/10.1021/jp3012409	journal	March 2012
Communication: Thermodynamics of stacking disorder in ice nuclei Quigley, D. The Journal of Chemical Physics, Vol. 141, Issue 12 https://doi.org/10.1063/1.4896376	journal	September 2014
Spectroscopic Signature of Stacking Disorder in Ice I Carr, Thomas H. G.; Shephard, Jacob J.; Salzmann, Christoph G. The Journal of Physical Chemistry Letters, Vol. 5, Issue 14 https://doi.org/10.1021/jz500996p	journal	July 2014
Thermodynamic stability and negative thermal expansion of hexagonal and cubic ices Tanaka, Hideki The Journal of Chemical Physics, Vol. 108, Issue 12 https://doi.org/10.1063/1.475897	journal	March 1998

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Title: Water freezing and ice melting

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