Conditional entropy; an alternative derivation of the pair correlation function for simple classical fluids
Year: 2021
Type: preprint
Abstract: We present an alternative derivation of the pair correlation function for simple classical fluids by using a variational approach. That approach involves the conditional probability p(3,..., N /1, 2) of an undefined system of N particles with respect to a given pair (1,2), and the definition of a conditional entropy $σ$(3,..., N /1, 2). An additivity assumption of $σ$(3,..., N /1, 2) together with a superposition assumption for p(3 / 1, 2) allows deriving the pair probability p(1,2). We then focus onto the case of simple classical fluids, which leads to an integral, non-linear equation that formally allows computing the pair correlation function g(R). That equation admits the one resulting from the hyper netted chain approximation (and the Percus-Yevick approximation) as a limit case.
Source: arXiv (Cornell University)
Author: Bonneville, Richard
Institution: Centre National d'Études Spatiales
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W3163361901