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The swelling pressure of Na-bentonite: Study with a density functional approach
KTH, Kemisk apparatteknik.
KTH, Kemisk apparatteknik.ORCID iD: 0000-0001-6801-9208
2012 (English)In: Chemistry Letters, ISSN 0366-7022, E-ISSN 1348-0715, Vol. 41, no 10, p. 1346-1348Article in journal (Refereed) Published
Abstract [en]

The combination of the fundamental measure theory (FMT) and the weighted correlation approach (WCA) within the framework of the density functional theory, i.e., the FMT/ WCA approach, is applied to study the swelling pressure of Nabentonite at different salt conditions. Good agreement between the FMT/WCA simulations and the results from both experiments and a Donnan-equilibrium-based DLVO model suggests that the hydration repulsion between charged surfaces can be well accounted by the ionion correlations effect.

Place, publisher, year, edition, pages
2012. Vol. 41, no 10, p. 1346-1348
Keywords [en]
Bentonite, Swelling Pressure, Density Functional Theory, Ion-Ion Correlation, Hydration
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:hig:diva-26147DOI: 10.1246/cl.2012.1346ISI: 000310931600115Scopus ID: 2-s2.0-84868287438OAI: oai:DiVA.org:hig-26147DiVA, id: diva2:1182535
Funder
ICT - The Next GenerationAvailable from: 2012-11-23 Created: 2018-02-13 Last updated: 2018-03-13Bibliographically 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. p. viii, 62
Series
TRITA-CHE Report, ISSN 1654-1081 ; 2013:9
Keywords
inhomogeneous fluid, interface, density functional theory
National Category
Chemical Engineering
Identifiers
urn:nbn:se:hig:diva-26145 (URN)978-91-7501-668-9 (ISBN)
Public defence
2013-05-16, Sal D3, Lindstedtsvägen 5, 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)
Available from: 2018-02-14 Created: 2018-02-13 Last updated: 2018-03-13Bibliographically approved

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Wang, ZhaoLiu, Longcheng

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