The contact value approximation to the pair distribution function for an inhomogeneous hard sphere fluid Public Deposited

http://ir.library.oregonstate.edu/concern/graduate_thesis_or_dissertations/gt54kp386

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  • We construct the contact value approximation (CVA) for the pair distribution function, g(²)(r₁, r₂), for an inhomogeneous hard sphere fluid. The CVA is an average of two radial distribution functions, which each take as input the distance between the particles, |r₂ −r₁|, and the average value of the radial distribution function at contact, gσ(r) at the locations of each of the particles. In a recently published paper, an accurate function for gσ(r) was developed, and it is made use of here. We then make a separable approximation to the radial distribution function, gS(r), which we use to construct the separable contact value approximation (CVA-S) to the pair distribution function. We compare the CVA and CVA-S to Monte Carlo simulations that we have developed and run as well as to two prior approximations to the pair distribution function. This comparison is done in three main cases: When one particle is near a hard wall; when there is an external particle the size of a sphere of the fluid; and for various integrals that illustrate typical use-cases of the pair distribution function. We show reasonable quantitative agreement between the CVA-S and simulation data, similar to that of the prior approximations. However, due to its separable nature, the CVA-S can be efficiently used in density functional theory, which is not the case of the prior approximations.
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