Abstract
Abstract Expressions are derived for the specific heat, Cv , the thermal pressure coefficient, γ v , and the adiabatic compressibility, β S , in terms of the fluctuations of the kinetic energies and the microscopic ‘ pressure function ’ in the microcanonical ensemble by direct extension of an analysis by Lebowitz et al. [1]. The present results apply to rigid polyatomic molecules and are tested with molecular dynamics results for a diatomic system.
Keywords
Polyatomic ionDiatomic moleculeThermodynamicsAdiabatic processMolecular dynamicsCompressibilityChemistryKinetic energyFunction (biology)MoleculeMicrocanonical ensemblePhysicsCanonical ensembleComputational chemistryClassical mechanicsMonte Carlo methodMathematics
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Publication Info
- Year
- 1977
- Type
- article
- Volume
- 33
- Issue
- 2
- Pages
- 519-526
- Citations
- 106
- Access
- Closed
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Cite This
PT Cheung
(1977).
On the calculation of specific heats, thermal pressure coefficients and compressibilities in molecular dynamics simulations.
Molecular Physics
, 33
(2)
, 519-526.
https://doi.org/10.1080/00268977700100441
Identifiers
- DOI
- 10.1080/00268977700100441