Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential

Maerzke, K A; McGrath, M J; Kuo, I W; Tabacchi, G; Siepmann, J I; Mundy, C J

doi:10.1016/j.cplett.2009.07.111

Title: Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential

Journal Article · Mon Mar 16 00:00:00 EDT 2009 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2009.07.111· OSTI ID:971786

Maerzke, K A; McGrath, M J; Kuo, I W; Tabacchi, G; Siepmann, J I; Mundy, C J

Gibbs ensemble Monte Carlo simulations were carried out to investigate the properties of a frozen-electron-density (or Kim-Gordon, KG) model of water along the vapor-liquid coexistence curve. Because of its theoretical basis, such a KG model provides for seamless coupling to Kohn-Sham density functional theory for use in mixed quantum mechanics/molecular mechanics (QM/MM) implementations. The Gibbs ensemble simulations indicate rather limited transferability of such a simple KG model to other state points. Specifically, a KG model that was parameterized by Barker and Sprik to the properties of liquid water at 300 K, yields saturated vapor pressures and a critical temperature that are significantly under- and over-estimated, respectively.

View Journal Article

Cite

Export

Save

Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: W-7405-ENG-48

OSTI ID:: 971786

Report Number(s):: LLNL-JRNL-411318; CHPLBC; TRN: US1001256

Journal Information:: Chemical Physics Letters, Vol. 479, Issue 1-3; ISSN 0009-2614

Country of Publication:: United States

Language:: English

References (41)

Structure of water; A Monte Carlo calculation Barker, J. A.; Watts, R. O. Chemical Physics Letters, Vol. 3, Issue 3 https://doi.org/10.1016/0009-2614(69)80119-3	journal	March 1969
Molecular Dynamics Study of Liquid Water Rahman, Aneesur; Stillinger, Frank H. The Journal of Chemical Physics, Vol. 55, Issue 7 https://doi.org/10.1063/1.1676585	journal	October 1971
Comparison of simple potential functions for simulating liquid water Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D. The Journal of Chemical Physics, Vol. 79, Issue 2 https://doi.org/10.1063/1.445869	journal	July 1983
The missing term in effective pair potentials Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Journal of Physical Chemistry, Vol. 91, Issue 24 https://doi.org/10.1021/j100308a038	journal	November 1987
The nonadditive intermolecular potential for water revised Dang, Liem X. The Journal of Chemical Physics, Vol. 97, Issue 4 https://doi.org/10.1063/1.463054	journal	August 1992
Development of Polarizable Water Force Fields for Phase Equilibrium Calculations Chen, Bin; Xing, Jianhua; Siepmann, J. Ilja The Journal of Physical Chemistry B, Vol. 104, Issue 10 https://doi.org/10.1021/jp993687m	journal	March 2000
From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model Paricaud, Patrice; Předota, Milan; Chialvo, Ariel A. The Journal of Chemical Physics, Vol. 122, Issue 24 https://doi.org/10.1063/1.1940033	journal	June 2005
‘‘ Ab initio ’’ liquid water Laasonen, K.; Sprik, M.; Parrinello, M. The Journal of Chemical Physics, Vol. 99, Issue 11 https://doi.org/10.1063/1.465574	journal	December 1993
Structural, electronic, and bonding properties of liquid water from first principles Silvestrelli, Pier Luigi; Parrinello, Michele The Journal of Chemical Physics, Vol. 111, Issue 8 https://doi.org/10.1063/1.479638	journal	August 1999
Towards an assessment of the accuracy of density functional theory for first principles simulations of water Grossman, Jeffrey C.; Schwegler, Eric; Draeger, Erik W. The Journal of Chemical Physics, Vol. 120, Issue 1 https://doi.org/10.1063/1.1630560	journal	January 2004
Liquid Water from First Principles: Investigation of Different Sampling Approaches Kuo, I-Feng W.; Mundy, Christopher J.; McGrath, Matthew J. The Journal of Physical Chemistry B, Vol. 108, Issue 34 https://doi.org/10.1021/jp047788i	journal	August 2004
Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics Sit, P. H. -L.; Marzari, Nicola The Journal of Chemical Physics, Vol. 122, Issue 20 https://doi.org/10.1063/1.1908913	journal	May 2005
Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit Lee, Hee-Seung; Tuckerman, Mark E. The Journal of Chemical Physics, Vol. 125, Issue 15 https://doi.org/10.1063/1.2354158	journal	October 2006
Molecular Dynamics Simulation of Liquid Water: Hybrid Density Functionals ^† Todorova, Teodora; Seitsonen, Ari P.; Hutter, Jürg The Journal of Physical Chemistry B, Vol. 110, Issue 8 https://doi.org/10.1021/jp055127v	journal	March 2006
A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations Gao, J.; Xia, X. Science, Vol. 258, Issue 5082 https://doi.org/10.1126/science.1411573	journal	October 1992
A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields Eichinger, M.; Tavan, P.; Hutter, J. The Journal of Chemical Physics, Vol. 110, Issue 21 https://doi.org/10.1063/1.479049	journal	June 1999
Q UANTUM M ECHANICAL M ETHODS FOR E NZYME K INETICS Gao, Jiali; Truhlar, Donald G. Annual Review of Physical Chemistry, Vol. 53, Issue 1 https://doi.org/10.1146/annurev.physchem.53.091301.150114	journal	October 2002
Theory for the Forces between Closed‐Shell Atoms and Molecules Gordon, Roy G.; Kim, Yung Sik The Journal of Chemical Physics, Vol. 56, Issue 6 https://doi.org/10.1063/1.1677649	journal	March 1972
Study of the electron gas approximation Kim, Yung Sik; Gordon, Roy G. The Journal of Chemical Physics, Vol. 60, Issue 5 https://doi.org/10.1063/1.1681283	journal	March 1974
An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151 Neugebauer, Johannes; Jacob, Christoph R.; Wesolowski, Tomasz A. The Journal of Physical Chemistry A, Vol. 109, Issue 34 https://doi.org/10.1021/jp0528764	journal	September 2005
Molecular dynamics study of electron gas models for liquid water Barker, David; Sprik, Michiel Molecular Physics, Vol. 101, Issue 8 https://doi.org/10.1080/0026897031000114792	journal	April 2003
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/PhysRevA.38.3098	journal	September 1988
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble Panagiotopoulos, Athanassios Z. Molecular Physics, Vol. 61, Issue 4 https://doi.org/10.1080/00268978700101491	journal	July 1987
Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, generalization and application to mixture and membrane equilibria Panagiotopoulos, A. Z.; Quirke, N.; Stapleton, M. Molecular Physics, Vol. 63, Issue 4 https://doi.org/10.1080/00268978800100361	journal	March 1988
Simulating Fluid-Phase Equilibria of Water from First Principles ^† McGrath, Matthew J.; Siepmann, J. Ilja; Kuo, I-Feng W. The Journal of Physical Chemistry A, Vol. 110, Issue 2 https://doi.org/10.1021/jp0535947	journal	January 2006
Vapor–liquid equilibria of water from first principles: comparison of density functionals and basis sets McGrath, M. J.; Siepmann, J. I.; Kuo, I. -F. W. Molecular Physics, Vol. 104, Issue 22-24 https://doi.org/10.1080/00268970601014781	journal	November 2006
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi Computer Physics Communications, Vol. 167, Issue 2 https://doi.org/10.1016/j.cpc.2004.12.014	journal	April 2005
A density-functional approach to polarizable models: A Kim-Gordon response density interaction potential for molecular simulations Tabacchi, Gloria; Hutter, Jürg; Mundy, Christopher J. The Journal of Chemical Physics, Vol. 123, Issue 7 https://doi.org/10.1063/1.2001637	journal	August 2005
Using a classical potential as an efficient importance function for sampling from an ab initio potential Iftimie, Radu; Salahub, Dennis; Wei, Dongqing The Journal of Chemical Physics, Vol. 113, Issue 12 https://doi.org/10.1063/1.1289534	journal	January 2000
Monte Carlo simulations using sampling from an approximate potential Gelb, Lev D. The Journal of Chemical Physics, Vol. 118, Issue 17 https://doi.org/10.1063/1.1563597	journal	May 2003
Configurational bias Monte Carlo: a new sampling scheme for flexible chains Siepmann, Jörn Ilja; Frenkel, Daan Molecular Physics, Vol. 75, Issue 1 https://doi.org/10.1080/00268979200100061	journal	January 1992
Computer simulations of vapor–liquid phase equilibria of n ‐alkanes Smit, Berend; Karaborni, Sami; Siepmann, J. Ilja The Journal of Chemical Physics, Vol. 102, Issue 5 https://doi.org/10.1063/1.469563	journal	February 1995
Improving the efficiency of the configurational-bias Monte Carlo algorithm Vlugt, T. J. H.; Martin, M. G.; Smit, B. Molecular Physics, Vol. 94, Issue 4 https://doi.org/10.1080/002689798167881	journal	July 1998
Isobaric-Isothermal Monte Carlo Simulations from First Principles: Application to Liquid Water at Ambient Conditions McGrath, Matthew J.; Siepmann, J. Ilja; Kuo, I-Feng W. ChemPhysChem, Vol. 6, Issue 9 https://doi.org/10.1002/cphc.200400580	journal	September 2005
Spatial correlation of dipole fluctuations in liquid water McGrath, M. J.; Siepmann, J. I.; Kuo, I. -F. W. Molecular Physics, Vol. 105, Issue 10 https://doi.org/10.1080/00268970701364938	journal	May 2007
Importance of van der Waals Interactions in Liquid Water Lin, I-Chun; Seitsonen, Ari P.; Coutinho-Neto, Maurício D. The Journal of Physical Chemistry B, Vol. 113, Issue 4 https://doi.org/10.1021/jp806376e	journal	January 2009
Self-Consistent Polarization Density Functional Theory: Application to Argon ^† Maerzke, Katie A.; Murdachaew, Garold; Mundy, Christopher J. The Journal of Physical Chemistry A, Vol. 113, Issue 10 https://doi.org/10.1021/jp808767y	journal	March 2009
A Fixed Point Charge Model for Water Optimized to the Vapor−Liquid Coexistence Properties Errington, Jeffrey R.; Panagiotopoulos, Athanassios Z. The Journal of Physical Chemistry B, Vol. 102, Issue 38 https://doi.org/10.1021/jp982068v	journal	September 1998
Adiabatic Nuclear and Electronic Sampling Monte Carlo Simulations in the Gibbs Ensemble: Application to Polarizable Force Fields for Water Chen, Bin; Potoff, Jeffrey J.; Siepmann, J. Ilja The Journal of Physical Chemistry B, Vol. 104, Issue 10 https://doi.org/10.1021/jp992459p	journal	March 2000
Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics Hura, Greg; Russo, Daniela; Glaeser, Robert M. Physical Chemistry Chemical Physics, Vol. 5, Issue 10 https://doi.org/10.1039/b301481a	journal	January 2003

Similar Records

Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential

Journal Article · Mon Sep 07 00:00:00 EDT 2009 · Chemical Physics Letters, 479(1-3):60-64 · OSTI ID:971786

Maerzke, Katie A; McGrath, M J; Kuo, I-F W; +3 more

A Density Functional Approach to Polarizable Models: A Kim-Gordon-Response Density Interaction Potential for Molecular Simulations

Journal Article · Thu Apr 07 00:00:00 EDT 2005 · Journal of Chemical Physics · OSTI ID:971786

Tabacchi, G; Hutter, J; Mundy, C

Vapor-liquid Coexistence Curves for Methanol and Methane using Dispersion-Corrected Density Functional Theory

Journal Article · Thu Oct 13 00:00:00 EDT 2011 · Journal of Physical Chemistry B · OSTI ID:971786

McGrath, Matthew J; Kuo, I-F W; Ghogomu, Julius N; +2 more

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
71 CLASSICAL AND QUANTUMM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CRITICAL TEMPERATURE
FUNCTIONALS
VAPOR PRESSURE
WATER

Title: Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential

Citation Formats

References (41)

Similar Records

Related Subjects