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Weighted correlation approach: An extended version with applications to the hard-sphere fluid
KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Chemical Engineering.
KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Chemical Engineering.ORCID iD: 0000-0001-6801-9208
2012 (English)In: Physical Review E. Statistical, Nonlinear, and Soft Matter Physics, ISSN 1539-3755, E-ISSN 1550-2376, Vol. 86, no 3, 031115- p.Article in journal (Refereed) Published
Abstract [en]

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.
Keyword [en]
Density-Functional Theory, Electric Double-Layers, Integral-Equation, Primitive-Model, Wall, Simulations, Adsorption, Particles, Interface, Mixtures
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-103125DOI: 10.1103/PhysRevE.86.031115ISI: 000308587900002Scopus ID: 2-s2.0-84866403125OAI: oai:DiVA.org:kth-103125DiVA: diva2:559130
Funder
ICT - The Next Generation
Note

QC 20121008

Available from: 2012-10-08 Created: 2012-10-04 Last updated: 2017-12-07Bibliographically approved
In thesis
1. A weighted correlation approach of the density functional theory for an inhomogeneous fluid at an interface
Open this publication in new window or tab >>A weighted correlation approach of the density functional theory for an inhomogeneous fluid at an interface
2013 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This doctoral thesis presents a newly developed density functional theory (DFT), i.e., the weighted correlation approach (WCA), to study the structural and thermodynamic properties of an inhomogeneous fluid at an interface. The WCA approach provides a generic formulation to evaluate the change of the single-particle direct correlation function in terms of a series of pair direct correlation functions weighted by different correlation-weight functions with adjustable correlation-weight factors. When applied practically, however, an approximation of the pair direct correlation function has to be made, together with appropriate definitions of the weighted densities and the choices of the correlation-weight functions. Despite this seeming complexity, it is shown that the WCA approach can be regarded as a generalization of the classic density functional approaches and this enables us to develop and apply DFT methods in different ways. For demonstration purposes, several implementations of the WCA approach are proposed and applied to predict the density distribution of an inhomogeneous fluid at an interface. The WCA approach is also employed with a novel pressure expression to investigate the inhomogeneous fluid-mediated interaction pressure for different cases. The WCA calculations from the above applications suggest that it is a successful approach for describing the structural and thermodynamic properties of an inhomogeneous fluid at an interface, as compared to the published results of the Monte Carlo simulations, density functional methods and experimental data.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2013. viii, 62 p.
Series
Trita-CHE-Report, ISSN 1654-1081 ; 2013:9
Keyword
inhomogeneous fluid, interface, density functional theory
National Category
Chemical Engineering
Identifiers
urn:nbn:se:kth:diva-119776 (URN)978-91-7501-668-9 (ISBN)
Public defence
2013-05-16, Sal D3, Lindstedtsvägen 5, KTH, Stockholm, 10:00 (English)
Opponent
Supervisors
Projects
Bentonite Erosion project, Svensk kärnbränslehantering AB (SKB)EC project BELBaR (Bentonite Erosion: effects on the Long term performance of the engineered Barrier and Radionuclide Transport)
Note

QC 20130409

Available from: 2013-04-09 Created: 2013-03-21 Last updated: 2013-04-09Bibliographically approved

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