Weighted correlation approach: An extended version with applications to the hard-sphere fluid
2012 (English)In: Physical Review E. Statistical, Nonlinear, and Soft Matter Physics, ISSN 1539-3755, Vol. 86, no 3, 031115- p.Article in journal (Refereed) Published
The purpose of this study is to extend the weighted correlation approach (WCA) for inhomogeneous fluids. It now introduces a generic expression to evaluate the single-particle direct correlation function in terms of a series of pair direct correlation functions weighted by different correlation-weight functions and adjustable weight factors. When applied for practical use, however, approximations of the pair direct correlation functions have to be made, together with appropriate definitions of the weighted densities and the choices of the correlation-weight functions. The WCA approach would, then, not only help us to connect and compare different strategies and their underlying assumptions in the density functional approaches, but also enable us to propose and apply density functional theory methods to predict the density profile of, e. g., the hard-sphere fluid confined between a pair of parallel planar hard walls. Numerical results of the extended WCA approach, against the Monte Carlo (MC) simulations in a range of surface separations and bulk densities, suggest that it is capable of representing the fine features of the hard-sphere density distributions. The WCA results also agree well with the calculations from the fundamental measure theory. In addition, the thermodynamic self-consistency of the WCA approach is confirmed by its fairly good agreement with the MC fitted data for the surface tension of a hard-sphere fluid at a planar hard wall. All these tests show that a pure WCA approach can be constructed to investigate the states of ionic hard-sphere fluids.
Place, publisher, year, edition, pages
2012. Vol. 86, no 3, 031115- p.
Density-Functional Theory, Electric Double-Layers, Integral-Equation, Primitive-Model, Wall, Simulations, Adsorption, Particles, Interface, Mixtures
IdentifiersURN: urn:nbn:se:kth:diva-103125DOI: 10.1103/PhysRevE.86.031115ISI: 000308587900002ScopusID: 2-s2.0-84866403125OAI: oai:DiVA.org:kth-103125DiVA: diva2:559130
FunderICT - The Next Generation
QC 201210082012-10-082012-10-042013-04-11Bibliographically approved