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Isothermal molecular-dynamics ensembles

Çağin, Tahir and Ray, John R. (1988) Isothermal molecular-dynamics ensembles. Physical Review A, 37 (11). pp. 4510-4513. ISSN 0556-2791. doi:10.1103/PhysRevA.37.4510.

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S. Nosé [Mol. Phys. 52, 255 (1984); J. Chem. Phys. 81, 511 (1984)] has developed a form of molecular dynamics that generates the canonical ensemble. Since molecular-dynamics calculations are carried out at constant total linear momentum, we investigate the necessary modifications in Nosé’s theory when the constraint of constant total linear momentum is imposed. We show that Nosé’s theory can be modified so that it generates phase-space trajectories corresponding to a constant-momentum canonical ensemble with zero total momentum. We also present an exact treatment of the statistical mechanics of this constant-momentum canonical ensemble, including expressions relating averages to thermodynamic variables and formulas involving thermodynamic response functions which are often used in molecular-dynamics calculations.

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Çağin, Tahir0000-0002-3665-0932
Additional Information:© 1988 The American Physical Society. Received 18 December 1987.
Issue or Number:11
Record Number:CaltechAUTHORS:CAGpra88b
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:11055
Deposited By: Archive Administrator
Deposited On:24 Jun 2008
Last Modified:08 Nov 2021 21:13

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