The use of analytic continuation to increase the accuracy in modelling fluid-surface interactions in cylindrical nanopores

In this paper, the mathematical formulation of a rigid/smooth-walled semi-empirical fluid-surface interaction potential is discussed. Potentials of this type may be used to model the adsorption of simple fluids in cylindrical nanopores, for example, cavities in a solid material or free standing sing...

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Published inMolecular simulation Vol. 37; no. 4; pp. 310 - 320
Main Authors Rees, Robert J., Snook, Ian K., Smith, Edgar R.
Format Journal Article
LanguageEnglish
Published Taylor & Francis Group 01.04.2011
Subjects
analytic continuation
Holes
hypergeometric functions
Mathematical analysis
Mathematical models
Nanocomposites
Nanomaterials
nanopore
Nanostructure
Surface chemistry
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Summary:In this paper, the mathematical formulation of a rigid/smooth-walled semi-empirical fluid-surface interaction potential is discussed. Potentials of this type may be used to model the adsorption of simple fluids in cylindrical nanopores, for example, cavities in a solid material or free standing single- or multi-wall nanotubes. Analysis of the properties of the hypergeometric series functions used to evaluate these potentials indicates that modelling of the fluid-surface interactions for particles very near to the surface is improved with analytically continuous series. The derivation and implementation of a potential representing a cylindrical cavity within a continuous solid material are also presented.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0892-7022
1029-0435
DOI:10.1080/08927022.2011.553226