skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on June 10, 2020

Title: Thermodynamic analysis of the stability of planar interfaces between coexisting phases and its application to supercooled water

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, USA
  2. Department of Chemical and Biomolecular Engineering, University of Houston, Houston, Texas 77204, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1525525
Grant/Contract Number:  
[SC0002128; SC0019394]
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
[Journal Name: Journal of Chemical Physics Journal Volume: 150 Journal Issue: 22]; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Singh, Rakesh S., Palmer, Jeremy C., Panagiotopoulos, Athanassios Z., and Debenedetti, Pablo G. Thermodynamic analysis of the stability of planar interfaces between coexisting phases and its application to supercooled water. United States: N. p., 2019. Web. doi:10.1063/1.5097591.
Singh, Rakesh S., Palmer, Jeremy C., Panagiotopoulos, Athanassios Z., & Debenedetti, Pablo G. Thermodynamic analysis of the stability of planar interfaces between coexisting phases and its application to supercooled water. United States. doi:10.1063/1.5097591.
Singh, Rakesh S., Palmer, Jeremy C., Panagiotopoulos, Athanassios Z., and Debenedetti, Pablo G. Fri . "Thermodynamic analysis of the stability of planar interfaces between coexisting phases and its application to supercooled water". United States. doi:10.1063/1.5097591.
@article{osti_1525525,
title = {Thermodynamic analysis of the stability of planar interfaces between coexisting phases and its application to supercooled water},
author = {Singh, Rakesh S. and Palmer, Jeremy C. and Panagiotopoulos, Athanassios Z. and Debenedetti, Pablo G.},
abstractNote = {},
doi = {10.1063/1.5097591},
journal = {Journal of Chemical Physics},
number = [22],
volume = [150],
place = {United States},
year = {2019},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on June 10, 2020
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

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
  • DOI: 10.1063/1.2977970

The phase coexistence method to obtain surface free energies and nucleation barriers: a brief review
journal, May 2018


Perspective: Crossing the Widom line in no man’s land: Experiments, simulations, and the location of the liquid-liquid critical point in supercooled water
journal, October 2018

  • Hestand, Nicholas J.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 149, Issue 14
  • DOI: 10.1063/1.5046687

Metastable liquid–liquid transition in a molecular model of water
journal, June 2014

  • Palmer, Jeremy C.; Martelli, Fausto; Liu, Yang
  • Nature, Vol. 510, Issue 7505
  • DOI: 10.1038/nature13405

Surface thermodynamics of planar, cylindrical, and spherical vapour-liquid interfaces of water
journal, March 2015

  • Lau, Gabriel V.; Ford, Ian J.; Hunt, Patricia A.
  • The Journal of Chemical Physics, Vol. 142, Issue 11
  • DOI: 10.1063/1.4913371

Seeding approach to crystal nucleation
journal, January 2016

  • Espinosa, Jorge R.; Vega, Carlos; Valeriani, Chantal
  • The Journal of Chemical Physics, Vol. 144, Issue 3
  • DOI: 10.1063/1.4939641

Simulation of vapor-liquid coexistence in finite volumes: A method to compute the surface free energy of droplets
journal, June 2009


Phase diagrams of Lennard‐Jones fluids
journal, June 1992

  • Smit, B.
  • The Journal of Chemical Physics, Vol. 96, Issue 11
  • DOI: 10.1063/1.462271

A microscopic theory for spherical interfaces: Liquid drops in the canonical ensemble
journal, July 1986

  • Lee, D. J.; Telo da Gama, M. M.; Gubbins, K. E.
  • The Journal of Chemical Physics, Vol. 85, Issue 1
  • DOI: 10.1063/1.451627

Phase behaviour of metastable water
journal, November 1992

  • Poole, Peter H.; Sciortino, Francesco; Essmann, Ulrich
  • Nature, Vol. 360, Issue 6402
  • DOI: 10.1038/360324a0

GROMACS: Fast, flexible, and free
journal, January 2005

  • Van Der Spoel, David; Lindahl, Erik; Hess, Berk
  • Journal of Computational Chemistry, Vol. 26, Issue 16
  • DOI: 10.1002/jcc.20291

Equilibrium between a Droplet and Surrounding Vapor: A Discussion of Finite Size Effects
journal, October 2017

  • Tröster, Andreas; Schmitz, Fabian; Virnau, Peter
  • The Journal of Physical Chemistry B, Vol. 122, Issue 13
  • DOI: 10.1021/acs.jpcb.7b10392

Two-state thermodynamics and the possibility of a liquid-liquid phase transition in supercooled TIP4P/2005 water
journal, April 2016

  • Singh, Rakesh S.; Biddle, John W.; Debenedetti, Pablo G.
  • The Journal of Chemical Physics, Vol. 144, Issue 14
  • DOI: 10.1063/1.4944986

Isothermal compressibility of supercooled water and evidence for a thermodynamic singularity at −45°C
journal, August 1976

  • Speedy, R. J.; Angell, C. A.
  • The Journal of Chemical Physics, Vol. 65, Issue 3
  • DOI: 10.1063/1.433153

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
journal, May 2000

  • Mahoney, Michael W.; Jorgensen, William L.
  • The Journal of Chemical Physics, Vol. 112, Issue 20
  • DOI: 10.1063/1.481505

Water: A Tale of Two Liquids
journal, April 2016


Fluctuations near the liquid–liquid transition in a model of silica
journal, January 2018

  • Guo, Jingxiang; Palmer, Jeremy C.
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 39
  • DOI: 10.1039/c8cp04237c

Comparison of simple potential functions for simulating liquid water
journal, July 1983

  • Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D.
  • The Journal of Chemical Physics, Vol. 79, Issue 2
  • DOI: 10.1063/1.445869

Simulation of homogeneous crystal nucleation close to coexistence
journal, January 1996

  • ten Wolde, Pieter-Rein; Ruiz-Montero, Maria J.; Frenkel, Daan
  • Faraday Discussions, Vol. 104
  • DOI: 10.1039/fd9960400093

Direct calculation of ice homogeneous nucleation rate for a molecular model of water
journal, August 2015

  • Haji-Akbari, Amir; Debenedetti, Pablo G.
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 34
  • DOI: 10.1073/pnas.1509267112

Competition between ices Ih and Ic in homogeneous water freezing
journal, October 2015

  • Zaragoza, Alberto; Conde, Maria M.; Espinosa, Jorge R.
  • The Journal of Chemical Physics, Vol. 143, Issue 13
  • DOI: 10.1063/1.4931987

Structural transformation in supercooled water controls the crystallization rate of ice
journal, November 2011


The thermodynamical stability of the heterogeneous system with a spherical interface
journal, February 1985

  • Yang, Arthur Jing‐Min
  • The Journal of Chemical Physics, Vol. 82, Issue 4
  • DOI: 10.1063/1.448344

A molecular dynamics simulation of the Lennard‐Jones liquid–vapor interface
journal, September 1988

  • Nijmeijer, M. J. P.; Bakker, A. F.; Bruin, C.
  • The Journal of Chemical Physics, Vol. 89, Issue 6
  • DOI: 10.1063/1.454902

Two-structure thermodynamics for the TIP4P/2005 model of water covering supercooled and deeply stretched regions
journal, January 2017

  • Biddle, John W.; Singh, Rakesh S.; Sparano, Evan M.
  • The Journal of Chemical Physics, Vol. 146, Issue 3
  • DOI: 10.1063/1.4973546

Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water
journal, November 2012

  • Reinhardt, Aleks; Doye, Jonathan P. K.; Noya, Eva G.
  • The Journal of Chemical Physics, Vol. 137, Issue 19
  • DOI: 10.1063/1.4766362

On the location of surface of tension in the planar interface between liquid and vapour
journal, February 1979


On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures
journal, October 2016

  • Espinosa, J. R.; Young, J. M.; Jiang, H.
  • The Journal of Chemical Physics, Vol. 145, Issue 15
  • DOI: 10.1063/1.4964725

Canonical transition probabilities for adaptive Metropolis simulation
journal, May 1999


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
  • DOI: 10.1063/1.1645784

Advances in Computational Studies of the Liquid–Liquid Transition in Water and Water-Like Models
journal, August 2018


Nonequilibrium study of the intrinsic free-energy profile across a liquid-vapour interface
journal, January 2016

  • Braga, Carlos; Muscatello, Jordan; Lau, Gabriel
  • The Journal of Chemical Physics, Vol. 144, Issue 4
  • DOI: 10.1063/1.4940137

Liquid-Liquid Phase Separation in Biology
journal, October 2014


Surface tension of the most popular models of water by using the test-area simulation method
journal, April 2007

  • Vega, C.; de Miguel, E.
  • The Journal of Chemical Physics, Vol. 126, Issue 15
  • DOI: 10.1063/1.2715577

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
  • DOI: 10.1119/1.4754020

A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984


Statistical Thermodynamics of the Transition Region between Two Phases. I. Thermodynamics and Quasi-thermodynamics
journal, April 1952

  • Hill, Terrell L.
  • The Journal of Physical Chemistry, Vol. 56, Issue 4
  • DOI: 10.1021/j150496a027

Finite-size scaling investigation of the liquid-liquid critical point in ST2 water and its stability with respect to crystallization
journal, June 2013

  • Kesselring, T. A.; Lascaris, E.; Franzese, G.
  • The Journal of Chemical Physics, Vol. 138, Issue 24
  • DOI: 10.1063/1.4808355

Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature
journal, June 2014

  • Sellberg, J. A.; Huang, C.; McQueen, T. A.
  • Nature, Vol. 510, Issue 7505
  • DOI: 10.1038/nature13266

Improved simulation of liquid water by molecular dynamics
journal, February 1974

  • Stillinger, Frank H.; Rahman, Aneesur
  • The Journal of Chemical Physics, Vol. 60, Issue 4
  • DOI: 10.1063/1.1681229

Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice
journal, July 2006

  • Vega, C.; Abascal, J. L. F.; Nezbeda, I.
  • The Journal of Chemical Physics, Vol. 125, Issue 3
  • DOI: 10.1063/1.2215612

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
  • DOI: 10.1038/416409a

Nucleation and cavitation of spherical, cylindrical, and slablike droplets and bubbles in small systems
journal, July 2006

  • MacDowell, Luis G.; Shen, Vincent K.; Errington, Jeffrey R.
  • The Journal of Chemical Physics, Vol. 125, Issue 3
  • DOI: 10.1063/1.2218845

Liquid phase condensation in cell physiology and disease
journal, September 2017


Molecular dynamics simulation of the liquid–vapor interface: The Lennard-Jones fluid
journal, December 1997

  • Mecke, Matthias; Winkelmann, Jochen; Fischer, Johann
  • The Journal of Chemical Physics, Vol. 107, Issue 21
  • DOI: 10.1063/1.475217

Correlation between thermodynamic anomalies and pathways of ice nucleation in supercooled water
journal, April 2014

  • Singh, Rakesh S.; Bagchi, Biman
  • The Journal of Chemical Physics, Vol. 140, Issue 16
  • DOI: 10.1063/1.4871388

Anomalous scattering in supercooled ST2 water
journal, March 2018


From water’s ephemeral dance, a new order emerges
journal, January 2019

  • Palmer, Jeremy C.
  • Proceedings of the National Academy of Sciences, Vol. 116, Issue 6
  • DOI: 10.1073/pnas.1820940116

Ice is born in low-mobility regions of supercooled liquid water
journal, January 2019

  • Fitzner, Martin; Sosso, Gabriele C.; Cox, Stephen J.
  • Proceedings of the National Academy of Sciences, Vol. 116, Issue 6
  • DOI: 10.1073/pnas.1817135116

The Statistical Mechanical Theory of Surface Tension
journal, March 1949

  • Kirkwood, John G.; Buff, Frank P.
  • The Journal of Chemical Physics, Vol. 17, Issue 3
  • DOI: 10.1063/1.1747248

Relation between single-molecule properties and phase behavior of intrinsically disordered proteins
journal, September 2018

  • Dignon, Gregory L.; Zheng, Wenwei; Best, Robert B.
  • Proceedings of the National Academy of Sciences, Vol. 115, Issue 40
  • DOI: 10.1073/pnas.1804177115

Fluctuations and local ice structure in model supercooled water
journal, September 2015

  • Overduin, S. D.; Patey, G. N.
  • The Journal of Chemical Physics, Vol. 143, Issue 9
  • DOI: 10.1063/1.4929787

Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation
journal, September 2013

  • Pedersen, Ulf R.
  • The Journal of Chemical Physics, Vol. 139, Issue 10
  • DOI: 10.1063/1.4818747

Spontaneous liquid-liquid phase separation of water
journal, February 2014


A general purpose model for the condensed phases of water: TIP4P/2005
journal, December 2005

  • Abascal, J. L. F.; Vega, C.
  • The Journal of Chemical Physics, Vol. 123, Issue 23
  • DOI: 10.1063/1.2121687

Molecular Dynamics Simulations of the Liquid/Vapor Interface of SPC/E Water
journal, January 1996

  • Taylor, Ramona S.; Dang, Liem X.; Garrett, Bruce C.
  • The Journal of Physical Chemistry, Vol. 100, Issue 28
  • DOI: 10.1021/jp960615b

Computer simulations of liquid/vapor interface in Lennard-Jones fluids: Some questions and answers
journal, November 1999

  • Trokhymchuk, Andrij; Alejandre, José
  • The Journal of Chemical Physics, Vol. 111, Issue 18
  • DOI: 10.1063/1.480192

Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
journal, October 1992

  • Miyamoto, Shuichi; Kollman, Peter A.
  • Journal of Computational Chemistry, Vol. 13, Issue 8
  • DOI: 10.1002/jcc.540130805

Computation of interfacial properties via grand canonical transition matrix Monte Carlo simulation
journal, January 2008

  • Grzelak, Eric M.; Errington, Jeffrey R.
  • The Journal of Chemical Physics, Vol. 128, Issue 1
  • DOI: 10.1063/1.2812285

On fluid-solid direct coexistence simulations: The pseudo-hard sphere model
journal, October 2013

  • Espinosa, Jorge R.; Sanz, Eduardo; Valeriani, Chantal
  • The Journal of Chemical Physics, Vol. 139, Issue 14
  • DOI: 10.1063/1.4823499

Liquid–liquid phase transition in an ionic model of silica
journal, June 2017

  • Chen, Renjie; Lascaris, Erik; Palmer, Jeremy C.
  • The Journal of Chemical Physics, Vol. 146, Issue 23
  • DOI: 10.1063/1.4984335

A smooth particle mesh Ewald method
journal, November 1995

  • Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L.
  • The Journal of Chemical Physics, Vol. 103, Issue 19
  • DOI: 10.1063/1.470117

Free energy for the heterogeneous systems with spherical interfaces
journal, December 1983

  • Yang, Arthur Jing‐Min
  • The Journal of Chemical Physics, Vol. 79, Issue 12
  • DOI: 10.1063/1.445734

Monte Carlo Methods for Estimating Interfacial Free Energies and Line Tensions
journal, June 2011

  • Binder, Kurt; Block, Benjamin; Das, Subir K.
  • Journal of Statistical Physics, Vol. 144, Issue 3
  • DOI: 10.1007/s10955-011-0226-7

Maxima in the thermodynamic response and correlation functions of deeply supercooled water
journal, December 2017


Molecular scale precursor of the liquid–liquid phase transition of water
journal, February 1998

  • Shiratani, Eli; Sasai, Masaki
  • The Journal of Chemical Physics, Vol. 108, Issue 8
  • DOI: 10.1063/1.475723

The missing term in effective pair potentials
journal, November 1987

  • Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
  • The Journal of Physical Chemistry, Vol. 91, Issue 24
  • DOI: 10.1021/j100308a038

Interfacial Tension Effects in Finite, Periodic, Two‐Dimensional Systems
journal, June 1965

  • Mayer, Joseph E.; Wood, Wm. W.
  • The Journal of Chemical Physics, Vol. 42, Issue 12
  • DOI: 10.1063/1.1695931

Sensitivity of nucleation phenomena on range of interaction potential
journal, February 2012

  • Singh, Rakesh S.; Santra, Mantu; Bagchi, Biman
  • The Journal of Chemical Physics, Vol. 136, Issue 8
  • DOI: 10.1063/1.3685835

Density equalisation in supercooled high- and low-density water mixtures
journal, August 2013

  • English, Niall J.; Kusalik, Peter G.; Tse, John S.
  • The Journal of Chemical Physics, Vol. 139, Issue 8
  • DOI: 10.1063/1.4818876