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. doi:10.1063/1.462169. https://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.
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| 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. | |||||||||
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| 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 | |||||||||
| Issue or Number: | 2 | |||||||||
| DOI: | 10.1063/1.462169 | |||||||||
| Record Number: | CaltechAUTHORS:JIJjcp92 | |||||||||
| Persistent URL: | https://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: | 08 Nov 2021 22:23 |
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