A 3D non-local density functional theory for any pore geometry

A general framework of classical non-local density functional theory (NLDFT) is presented, in order to consider the adsorption of spherical molecules in porous materials of any geometry. Fluid-fluid interactions and fluid-solid interactions can be repulsive or attractive. Some techniques that have b...

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Bibliographic Details

Published in:	Molecular physics Vol. 118; no. 9-10; p. e1767308
Main Authors:	Bernet, Thomas, Piñeiro, Manuel M., Plantier, Frédéric, Miqueu, Christelle
Format:	Journal Article
Language:	English
Published:	Abingdon Taylor & Francis 01-06-2020 Taylor & Francis Ltd
Subjects:	Complex systems Computation Density functional theory discrete geometry Distribution functions Fluid-solid interactions fundamental-measure theory Geometry Physics Porous materials Radial distribution Silicon dioxide Zeolites
Online Access:	Get full text
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