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Fundamental treatment of molecular-dynamics ensembles

Çağin, Tahir and Ray, John R. (1988) Fundamental treatment of molecular-dynamics ensembles. Physical Review A, 37 (1). pp. 247-251. ISSN 0556-2791. doi:10.1103/PhysRevA.37.247.

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In microcanonical molecular dynamics the conservation of total momentum implies that the trajectories generate an ensemble with constant total momentum. We present the exact statistical mechanics of this microcanonical molecular dynamics ensemble. Using the adiabatic invariant phase volume to define the entropy, exact formulas, containing thermodynamic response functions, are derived for the microcanonical molecular dynamics ensemble and a numerical comparison of these formulas is made with fluctuation formulas which are valid in the thermodynamic limit and often used in molecular dynamics. No significant difference is found between the results calculated using the different formulas for a system of 432 particles; however, for simulations with small numbers of particles or small-cluster studies, the differences could be important.

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Çağin, Tahir0000-0002-3665-0932
Additional Information:© 1988 The American Physical Society. Received 22 April 1987.
Issue or Number:1
Record Number:CaltechAUTHORS:CAGpra88a
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:11054
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Deposited On:24 Jun 2008
Last Modified:08 Nov 2021 21:13

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