Record Details
The contact value approximation to the pair distribution function for an inhomogeneous hard sphere fluid
ScholarsArchive at Oregon State University
| Field | Value |
|---|---|
| Title | The contact value approximation to the pair distribution function for an inhomogeneous hard sphere fluid |
| Names |
Lurie-Gregg, Paho
(creator) Roundy, David (advisor) |
| Date Issued | 2014-10-03 (iso8601) |
| Note | 2014 |
| Abstract | 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. |
| Genre | Thesis/Dissertation |
| Access Condition | http://creativecommons.org/licenses/by/3.0/us/ |
| Identifier | http://hdl.handle.net/1957/54549 |
