Maximum entropy approach to the theory of simple fluids

Details Maximum entropy approach to the theory of simple fluids Maximum entropy approach to the theory of simple fluids

2003-10-30

arxiv.org/abs/cond-mat/0310746v2

p. 17 in "Bayesian Inference and Maximum Entropy Methods in Science and Engineering" ed. by G. Erickson and Y. Zhai (A.I.P. Vo

Physics

Condensed Matter

Statistical Mechanics

14 pages and 4 figures. Presented at MaxEnt 2003, the 23rd International Workshop on Bayesian Inference and Maximum Entropy Me

Scientific paper

10.1063/1.1751353

We explore the use of the method of Maximum Entropy (ME) as a technique to generate approximations. In a first use of the ME method the "exact" canonical probability distribution of a fluid is approximated by that of a fluid of hard spheres; ME is used to select an optimal value of the hard-sphere diameter. These results coincide with the results obtained using the Bogoliuvob variational method. A second more complete use of the ME method leads to a better descritption of the soft-core nature of the interatomic potential in terms of a statistical mixture of distributions corresponding to hard spheres of different diameters. As an example, the radial distribution function for a Lennard-Jones fluid (Argon) is compared with results from molecular dynamics simulations. There is a considerable improvement over the results obtained from the Bogoliuvob principle.

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