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Calculation of the entropy from multiparticle correlation functions
Laird, Brian Bostian Haymet, A. D. J.
Laird, Brian Bostian
Haymet, A. D. J.
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Abstract
We consider three approximate expressions for the entropy of a single-particle fluid that require as input only the pair-correlation function g(r). By evaluating numerically these entropy estimates, for several model interparticle interactions of varying range, we examine the accuracy of these expressions compared to the ‘‘exact’’ entropy determined from computer simulation. With the exception of the one-component plasma at very low densities, the entropy of all systems studied can be approximated within 10% of the exact value for fluid densities up to 95% of the freezing density, with the agreement improving for the shorter-ranged potentials. For hard spheres, a preliminary extension to third-order terms is presented.
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This is the publisher's version, also available electronically from http://journals.aps.org/pra/abstract/10.1103/PhysRevA.45.5680.
Date
1992-04-15
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American Physical Society
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Laird, Brian B.; Haymet, A. D. J. (1992). "Calculation of the entropy from multiparticle correlation functions." Physical Review A, 45:5680. http://dx.doi.org/10.1103/PhysRevA.45.5680