Diffusivity of CH4 in model silica nanopores: Molecular dynamics and quasichemical mean field theory

Papadopoulos, G K

dc.contributor.author	Papadopoulos, G K	en
dc.date.accessioned	2014-03-01T01:22:11Z
dc.date.available	2014-03-01T01:22:11Z
dc.date.issued	2005	en
dc.identifier.issn	0892-7022	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/16482
dc.subject	Corrected diffusivity	en
dc.subject	Dual control volume grand canonical molecular dynamics	en
dc.subject	Molecular dynamics	en
dc.subject	Nanopores	en
dc.subject	Quasichemical mean field approximation	en
dc.subject	Transport diffusivity	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	Adsorption	en
dc.subject.other	Amorphous silicon	en
dc.subject.other	Computer simulation	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Nanostructured materials	en
dc.subject.other	Perturbation techniques	en
dc.subject.other	Potential energy	en
dc.subject.other	Silica	en
dc.subject.other	Corrected diffusivity	en
dc.subject.other	Dual control volume grand canonical molecular dynamics	en
dc.subject.other	Nanopores	en
dc.subject.other	Quasichemical mean field approximation	en
dc.subject.other	Transport diffusivity	en
dc.subject.other	Methane	en
dc.title	Diffusivity of CH4 in model silica nanopores: Molecular dynamics and quasichemical mean field theory	en
heal.type	journalArticle	en
heal.identifier.primary	10.1080/08927020512331325783	en
heal.identifier.secondary	http://dx.doi.org/10.1080/08927020512331325783	en
heal.language	English	en
heal.publicationDate	2005	en
heal.abstract	Equilibrium molecular dynamics and dual control volume grand canonical molecular dynamics experiments were carried out aiming at the investigation of the dependence of transport diffusivity upon the adsorbent pore size and sorbate concentration of CH4 in cylindrical silica nanopores at 298 K, calibrated with respect to experimental data of zeolite VPI 5; the results of simulation were elaborated on the basis of the quasichemical mean field approximation via a theoretical model for surface diffusion. Our mapping procedure between simulation and quasichemical theory reveals that sorbate-sorbate energetics emerge as the physical reason for the variation of corrected (Darken) and hence transport diffusivity with respect to pore size and sorbed phase fractional occupancy.	en
heal.publisher	TAYLOR & FRANCIS LTD	en
heal.journalName	Molecular Simulation	en
dc.identifier.doi	10.1080/08927020512331325783	en
dc.identifier.isi	ISI:000225923100006	en
dc.identifier.volume	31	en
dc.identifier.issue	1	en
dc.identifier.spage	57	en
dc.identifier.epage	66	en