Water freezing and ice melting
Abstract
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, TS(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.
- Authors:
-
- Boston Univ., Boston, MA (United States). Department of Chemistry
- Publication Date:
- Research Org.:
- Boston Univ., MA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Org.:
- Boston University Center For Computational Science
- OSTI Identifier:
- 1247322
- Grant/Contract Number:
- SC0008810
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Theory and Computation
- Additional Journal Information:
- Journal Volume: 11; Journal Issue: 12; Journal ID: ISSN 1549-9618
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING; water; freezing; melting; phase transition; computer simulation; algorithm design
Citation Formats
Malolepsza, Edyta, and Keyes, Tom. Water freezing and ice melting. United States: N. p., 2015.
Web. doi:10.1021/acs.jctc.5b00637.
Malolepsza, Edyta, & Keyes, Tom. Water freezing and ice melting. United States. https://doi.org/10.1021/acs.jctc.5b00637
Malolepsza, Edyta, and Keyes, Tom. Mon .
"Water freezing and ice melting". United States. https://doi.org/10.1021/acs.jctc.5b00637. https://www.osti.gov/servlets/purl/1247322.
@article{osti_1247322,
title = {Water freezing and ice melting},
author = {Malolepsza, Edyta and Keyes, Tom},
abstractNote = {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, TS(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.},
doi = {10.1021/acs.jctc.5b00637},
journal = {Journal of Chemical Theory and Computation},
number = 12,
volume = 11,
place = {United States},
year = {Mon Oct 12 00:00:00 EDT 2015},
month = {Mon Oct 12 00:00:00 EDT 2015}
}
Web of Science
Works referenced in this record:
Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing
journal, March 2002
- Matsumoto, Masakazu; Saito, Shinji; Ohmine, Iwao
- Nature, Vol. 416, Issue 6879
Generalized Replica Exchange Method
journal, June 2010
- Kim, Jaegil; Keyes, Thomas; Straub, John E.
- The Journal of Chemical Physics, Vol. 132, Issue 22
Effect of size polydispersity on liquid-glass crossover, liquid-crystal transition, and gas-liquid transition of Lennard-Jones fluids
conference, January 2013
- Terada, Yayoi; Keyes, Thomas; Kim, Jaegil
- 4TH INTERNATIONAL SYMPOSIUM ON SLOW DYNAMICS IN COMPLEX SYSTEMS: Keep Going Tohoku, AIP Conference Proceedings
Order parameter free enhanced sampling of the vapor-liquid transition using the generalized replica exchange method
journal, March 2013
- Lu, Qing; Kim, Jaegil; Straub, John E.
- The Journal of Chemical Physics, Vol. 138, Issue 10
Exploring the Solid–Liquid Phase Change of an Adapted Dzugutov Model Using Generalized Replica Exchange Method
journal, February 2012
- Lu, Qing; Kim, Jaegil; Straub, John E.
- The Journal of Physical Chemistry B, Vol. 116, Issue 29
Molecular dynamics simulations at constant pressure and/or temperature
journal, February 1980
- Andersen, Hans C.
- The Journal of Chemical Physics, Vol. 72, Issue 4
Isobaric Molecular Dynamics Version of the Generalized Replica Exchange Method (gREM): Liquid–Vapor Equilibrium
journal, October 2015
- Małolepsza, Edyta; Secor, Maxim; Keyes, Tom
- The Journal of Physical Chemistry B, Vol. 119, Issue 42
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Entropic Description of Gas Hydrate Ice-Liquid Equilibrium via Enhanced Sampling of Coexisting Phases
journal, April 2015
- Małolepsza, Edyta; Kim, Jaegil; Keyes, Tom
- Physical Review Letters, Vol. 114, Issue 17
Generalized ensemble method applied to study systems with strong first order transitions
journal, September 2015
- Małolepsza, E.; Kim, J.; Keyes, T.
- Journal of Physics: Conference Series, Vol. 640
Communication: Iteration-free, weighted histogram analysis method in terms of intensive variables
journal, August 2011
- Kim, Jaegil; Keyes, Thomas; Straub, John E.
- The Journal of Chemical Physics, Vol. 135, Issue 6
Optimized Monte Carlo data analysis
journal, September 1989
- Ferrenberg, Alan M.; Swendsen, Robert H.
- Physical Review Letters, Vol. 63, Issue 12
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
journal, June 2005
- Gross, D. H. E.; Kenney, J. F.
- The Journal of Chemical Physics, Vol. 122, Issue 22
Microcanonical entropy inflection points: Key to systematic understanding of transitions in finite systems
journal, July 2011
- Schnabel, Stefan; Seaton, Daniel T.; Landau, David P.
- Physical Review E, Vol. 84, Issue 1
Thermodynamics and Statistical Mechanics of Macromolecular Systems
book, May 2014
- Bachmann, Michael
- Cambridge University Press
Computer simulation of local order in condensed phases of silicon
journal, April 1985
- Stillinger, Frank H.; Weber, Thomas A.
- Physical Review B, Vol. 31, Issue 8
Water Modeled As an Intermediate Element between Carbon and Silicon †
journal, April 2009
- Molinero, Valeria; Moore, Emily B.
- The Journal of Physical Chemistry B, Vol. 113, Issue 13
Constant pressure molecular dynamics algorithms
journal, September 1994
- Martyna, Glenn J.; Tobias, Douglas J.; Klein, Michael L.
- The Journal of Chemical Physics, Vol. 101, Issue 5
Polymorphic transitions in single crystals: A new molecular dynamics method
journal, December 1981
- Parrinello, M.; Rahman, A.
- Journal of Applied Physics, Vol. 52, Issue 12
A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble
journal, April 2006
- Tuckerman, Mark E.; Alejandre, José; López-Rendón, Roberto
- Journal of Physics A: Mathematical and General, Vol. 39, Issue 19
Rapid estimation of elastic constants by molecular dynamics simulation under constant stress
journal, April 2004
- Shinoda, Wataru; Shiga, Motoyuki; Mikami, Masuhiro
- Physical Review B, Vol. 69, Issue 13
Bond-orientational order in liquids and glasses
journal, July 1983
- Steinhardt, Paul J.; Nelson, David R.; Ronchetti, Marco
- Physical Review B, Vol. 28, Issue 2
Accurate determination of crystal structures based on averaged local bond order parameters
journal, September 2008
- Lechner, Wolfgang; Dellago, Christoph
- The Journal of Chemical Physics, Vol. 129, Issue 11
Homogeneous ice nucleation from supercooled water
journal, January 2011
- Li, Tianshu; Donadio, Davide; Russo, Giovanna
- Physical Chemistry Chemical Physics, Vol. 13, Issue 44
Freezing, melting and structure of ice in a hydrophilic nanopore
journal, January 2010
- Moore, Emily B.; de la Llave, Ezequiel; Welke, Kai
- Physical Chemistry Chemical Physics, Vol. 12, Issue 16
Beyond the Van Der Waals loop: What can be learned from simulating Lennard-Jones fluids inside the region of phase coexistence
journal, December 2012
- Binder, Kurt; Block, Benjamin J.; Virnau, Peter
- American Journal of Physics, Vol. 80, Issue 12
The evaporation/condensation transition of liquid droplets
journal, March 2004
- MacDowell, Luis G.; Virnau, Peter; Müller, Marcus
- The Journal of Chemical Physics, Vol. 120, Issue 11
A grain boundary groove measurement of the surface tension between ice and water
journal, February 1977
- Hardy, S. C.
- Philosophical Magazine, Vol. 35, Issue 2
Measurement of interfacial free energy for ice/water system
journal, January 1998
- Hillig, William B.
- Journal of Crystal Growth, Vol. 183, Issue 3
Experimental Measurement of Methane and Carbon Dioxide Clathrate Hydrate Equilibria in Mesoporous Silica
journal, April 2003
- Anderson, Ross; Llamedo, Maria; Tohidi, Bahman
- The Journal of Physical Chemistry B, Vol. 107, Issue 15
Cahn–Hilliard-type density functional calculations for homogeneous ice nucleation in undercooled water
journal, August 1999
- Gránásy, L.
- Journal of Molecular Structure, Vol. 485-486
Kinetics of Homogeneous Nucleation in the Freezing of Large Water Clusters
journal, March 1995
- Huang, Jinfan; Bartell, Lawrence S.
- The Journal of Physical Chemistry, Vol. 99, Issue 12
Anisotropy in the crystal growth of hexagonal ice, I h
journal, September 2012
- Rozmanov, Dmitri; Kusalik, Peter G.
- The Journal of Chemical Physics, Vol. 137, Issue 9
Best Face Forward: Crystal-Face Competition at the Ice–Water Interface
journal, May 2014
- Shultz, Mary Jane; Bisson, Patrick J.; Brumberg, Alexandra
- The Journal of Physical Chemistry B, Vol. 118, Issue 28
A Topographic View of Supercooled Liquids and Glass Formation
journal, March 1995
- Stillinger, F. H.
- Science, Vol. 267, Issue 5206
Relationship between protein folding thermodynamics and the energy landscape
journal, March 2009
- Kim, Jaegil; Keyes, Thomas; Straub, John E.
- Physical Review E, Vol. 79, Issue 3
Structure of ice crystallized from supercooled water
journal, January 2012
- Malkin, T. L.; Murray, B. J.; Brukhno, A. V.
- Proceedings of the National Academy of Sciences, Vol. 109, Issue 4
Stacking disorder in ice I
journal, January 2015
- Malkin, Tamsin L.; Murray, Benjamin J.; Salzmann, Christoph G.
- Physical Chemistry Chemical Physics, Vol. 17, Issue 1
HIGH-RESOLUTION NEUTRON POWDER DIFFRACTION STUDY OF ICE I c
journal, March 1987
- Kuhs, W. F.; Bliss, D. V.; Finney, J. L.
- Le Journal de Physique Colloques, Vol. 48, Issue C1
Formation of Stacking Faults during Ice Growth on Hexagonal and Cubic Substrates
journal, January 2007
- Carignano, Marcelo A.
- The Journal of Physical Chemistry C, Vol. 111, Issue 2
Formation and annealing of cubic ice: I. Modelling of stacking faults
journal, June 2008
- Hansen, T. C.; Koza, M. M.; Kuhs, W. F.
- Journal of Physics: Condensed Matter, Vol. 20, Issue 28
On Understanding Stacking Fault Formation in Ice
journal, February 2011
- Pirzadeh, Payman; Kusalik, Peter G.
- Journal of the American Chemical Society, Vol. 133, Issue 4
Is it cubic? Ice crystallization from deeply supercooled water
journal, January 2011
- Moore, Emily B.; Molinero, Valeria
- Physical Chemistry Chemical Physics, Vol. 13, Issue 44
Extent and relevance of stacking disorder in "ice Ic"
journal, December 2012
- Kuhs, W. F.; Sippel, C.; Falenty, A.
- Proceedings of the National Academy of Sciences, Vol. 109, Issue 52
Liquid-Ice Coexistence below the Melting Temperature for Water Confined in Hydrophilic and Hydrophobic Nanopores
journal, March 2012
- Moore, Emily B.; Allen, James T.; Molinero, Valeria
- The Journal of Physical Chemistry C, Vol. 116, Issue 13
Communication: Thermodynamics of stacking disorder in ice nuclei
journal, September 2014
- Quigley, D.
- The Journal of Chemical Physics, Vol. 141, Issue 12
Spectroscopic Signature of Stacking Disorder in Ice I
journal, July 2014
- Carr, Thomas H. G.; Shephard, Jacob J.; Salzmann, Christoph G.
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 14
Thermodynamic stability and negative thermal expansion of hexagonal and cubic ices
journal, March 1998
- Tanaka, Hideki
- The Journal of Chemical Physics, Vol. 108, Issue 12
Works referencing / citing this record:
Pre-ordering of interfacial water in the pathway of heterogeneous ice nucleation does not lead to a two-step crystallization mechanism
journal, December 2016
- Lupi, Laura; Peters, Baron; Molinero, Valeria
- The Journal of Chemical Physics, Vol. 145, Issue 21
Simulation of fluid/gel phase equilibrium in lipid vesicles
journal, January 2019
- Stelter, David; Keyes, Tom
- Soft Matter, Vol. 15, Issue 40