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Dynamic simulations of water at constant chemical potential

Ji, Jie and Çağin, Tahir and Pettitt, B. Montgomery (1992) Dynamic simulations of water at constant chemical potential. Journal of Chemical Physics, 96 (2). pp. 1333-1342. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:JIJjcp92

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Abstract

The grand molecular dynamics (GMD) method has been extended and applied to examine the density dependence of the chemical potential of a three-site water model. The method couples a classical system to a chemical potential reservoir of particles via an ansatz Lagrangian. Equilibrium properties such as structure and thermodynamics, as well as dynamic properties such as time correlations and diffusion constants, in open systems at a constant chemical potential, are preserved with this method. The average number of molecules converges in a reasonable amount of computational effort and provides a way to estimate the chemical potential of a given model force field.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.462169DOIUNSPECIFIED
http://link.aip.org/link/?JCPSA6/96/1333/1PublisherUNSPECIFIED
Additional Information:© 1992 American Institute of Physics. Received 20 June 1991; accepted 7 October 1991. The authors thank the Texas Coordinating Board through the Advanced Research Program and the Robert A. Welch Foundation for partial support of this work. IBM is acknowledged for a generous grant of 3090 time. B.M.P. was an Alfred P. Sloan Fellow for 1989-91.
Funders:
Funding AgencyGrant Number
Texas Coordinating BoardUNSPECIFIED
Robert A. Welch FoundationUNSPECIFIED
Alfred P. Sloan FoundationUNSPECIFIED
Subject Keywords:WATER, SIMULATION, CHEMICAL POTENTIAL, MOLECULAR DYNAMICS CALCULATIONS, DENSITY, MOLECULAR MODELS, CLASSICAL MECHANICS, LAGRANGIAN FUNCTION, EQUILIBRIUM, MOLECULAR STRUCTURE, THERMODYNAMIC PROPERTIES, CORRELATION FUNCTIONS, DIFFUSION, FORCE CONSTANTS
Record Number:CaltechAUTHORS:JIJjcp92
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:JIJjcp92
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:11990
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:22 Oct 2008 18:05
Last Modified:26 Dec 2012 10:25

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