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A novel method to describe the interaction pressure between charged plates with application of the weighted correlation approach
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
KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Chemical Engineering.
2011 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 135, no 24, 244107- p.Article in journal (Refereed) Published
Abstract [en]

Based on the Euler-Lagrange equation for ion density distribution in an inhomogeneous, charged, and hard-sphere fluid, a novel method is proposed to determine the interaction pressure between charged plates. The resulting expression is a sum of distinct physical contributions to the pressure, which involves different contributions to the single-particle direct correlation function. It can, therefore, be conveniently used in any density functional approach to facilitate analysis of the pressure components. In this study, the so-called fundamental measure theory (FMT)/weighted correlation approach (WCA) approach is applied to estimate both the hard-sphere and the electric residual contributions to the single-particle direct correlation function, upon the calculation of the ionic density profiles between charged plates. The results, against the Monte Carlo simulations, show that the FMT/WCA approach is superior to the typical FMT/mean spherical approximation approach of the density functional theory in predicting the interaction pressure between charged plates immersed in an electrolyte solution upon various conditions in the primitive model. The FMT/WCA approach can well capture the fine features of the pressure-separation dependence, to reproduce not only the shoulder shape and the weak attractions in monovalent electrolytes but also the strongly oscillatory behavior of pressure in divalent electrolytes where pronounced attractions are observed. In addition, it is found that the FMT/WCA approach even has an advantage over the anisotropic, hyper-netted chain approach in that it agrees with the Monte Carlo results to a very good extent with, however, much less computational effort.

Place, publisher, year, edition, pages
2011. Vol. 135, no 24, 244107- p.
National Category
Physical Sciences Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-75541DOI: 10.1063/1.3672001ISI: 000298640500010Scopus ID: 2-s2.0-84855271477OAI: oai:DiVA.org:kth-75541DiVA: diva2:490765
Note
QC 20120206Available from: 2012-02-06 Created: 2012-02-06 Last updated: 2017-12-08Bibliographically 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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