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The weighted correlation approach for density functional theory: a study on the structure of the electric double layer
KTH.
KTH, Kemisk apparatteknik.ORCID-id: 0000-0001-6801-9208
KTH, Kemisk apparatteknik.
2011 (engelsk)Inngår i: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 23, nr 17, artikkel-id 175002Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Within the framework of density functional theory, a weighted correlation approach is developed in order to obtain the density distributions of an inhomogeneous fluid. It results in a formally exact expression, by means of the concept of a weighted pair correlation function, used to evaluate the change of the single-particle direct correlation function of the system relative to that of a reference state. When applying the approach for practical use, however, an approximation of the pair correlation function has to be made, along with an appropriate definition of a weight function. Noticeably, combining this approach with fundamental measure theory gives rise to a new method, which we call the FMT/WCA-k(2) approach, for studying the structural and thermodynamic properties of a charged hard-sphere fluid subjected to a spatially varying external potential. Application of the FMT/WCA-k(2) approach in a range of electrolyte concentrations and surface charge densities, against the Monte Carlo simulations, shows that it is superior to the typical approaches of density functional theory in predicting the ionic density profiles of both counter-ions and co-ions near a highly charged surface. It is capable of capturing the fine features of the structural properties of the electric double layers, to well reproduce the layering effect and the charge inversion phenomenon, also in strongly coupled cases where divalent counter-ions are involved. In addition, it is found that the FMT/WCA-k(2) approach even has an advantage over the anisotropic, hyper-netted chain approaches in giving better agreement with the Monte Carlo results.

sted, utgiver, år, opplag, sider
2011. Vol. 23, nr 17, artikkel-id 175002
HSV kategori
Identifikatorer
URN: urn:nbn:se:hig:diva-26150DOI: 10.1088/0953-8984/23/17/175002ISI: 000289555700004Scopus ID: 2-s2.0-79955033089OAI: oai:DiVA.org:hig-26150DiVA, id: diva2:1182534
Forskningsfinansiär
ICT - The Next GenerationTilgjengelig fra: 2011-05-30 Laget: 2018-02-13 Sist oppdatert: 2019-12-12bibliografisk kontrollert
Inngår i avhandling
1. A weighted correlation approach of the density functional theory for an inhomogeneous fluid at an interface
Åpne denne publikasjonen i ny fane eller vindu >>A weighted correlation approach of the density functional theory for an inhomogeneous fluid at an interface
2013 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
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.

sted, utgiver, år, opplag, sider
Stockholm: KTH Royal Institute of Technology, 2013. s. viii, 62
Serie
TRITA-CHE Report, ISSN 1654-1081 ; 2013:9
Emneord
inhomogeneous fluid, interface, density functional theory
HSV kategori
Identifikatorer
urn:nbn:se:hig:diva-26145 (URN)978-91-7501-668-9 (ISBN)
Disputas
2013-05-16, Sal D3, Lindstedtsvägen 5, Stockholm, 10:00 (engelsk)
Opponent
Veileder
Prosjekter
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)
Tilgjengelig fra: 2018-02-14 Laget: 2018-02-13 Sist oppdatert: 2018-03-13bibliografisk kontrollert

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