Molecular dynamics with a variable number of molecules

Tahir Çaǧin; B. Montgomery Pettitt

doi:10.1080/00268979100100111

Molecular dynamics with a variable number of molecules

Tahir Çaǧin, B. Montgomery Pettitt

Research output: Contribution to journal › Article › peer-review

88 Scopus citations

Abstract

A computational demonstration of a form of constant-chemical-potential molecular dynamics shows the feasibility of the proposed method. The technique is based on using a Lagrangian for a system that includes extension variables to couple the number of particles with the chemical potential and auxiliary variables allowing for the insertion of new particles and the destruction of existing ones. Density dependence, equilibrium and non-equilibrium properties are considered.

Original language	English (US)
Pages (from-to)	169-175
Number of pages	7
Journal	Molecular Physics
Volume	72
Issue number	1
DOIs	https://doi.org/10.1080/00268979100100111
State	Published - Jan 1991
Externally published	Yes

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1080/00268979100100111

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abstract = "A computational demonstration of a form of constant-chemical-potential molecular dynamics shows the feasibility of the proposed method. The technique is based on using a Lagrangian for a system that includes extension variables to couple the number of particles with the chemical potential and auxiliary variables allowing for the insertion of new particles and the destruction of existing ones. Density dependence, equilibrium and non-equilibrium properties are considered.",

author = "Tahir {\c C}aǧin and Pettitt, {B. Montgomery}",

note = "Funding Information: The authors acknowledge the National Institutes of Health, the Texas Coordinating Board through the Advanced Research Program and the Robert A. Welch Foundation for partial support of this work. Ms Jie Ji is thanked for many useful conversations.",

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N2 - A computational demonstration of a form of constant-chemical-potential molecular dynamics shows the feasibility of the proposed method. The technique is based on using a Lagrangian for a system that includes extension variables to couple the number of particles with the chemical potential and auxiliary variables allowing for the insertion of new particles and the destruction of existing ones. Density dependence, equilibrium and non-equilibrium properties are considered.

AB - A computational demonstration of a form of constant-chemical-potential molecular dynamics shows the feasibility of the proposed method. The technique is based on using a Lagrangian for a system that includes extension variables to couple the number of particles with the chemical potential and auxiliary variables allowing for the insertion of new particles and the destruction of existing ones. Density dependence, equilibrium and non-equilibrium properties are considered.

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Molecular dynamics with a variable number of molecules

Abstract

ASJC Scopus subject areas

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