Molecular dynamics of carbon dioxide, methane and their mixtures in a zeolite possessing two independent pore networks as revealed by computer simulations

Sant, M; Leyssale, J-M; Papadopoulos, GK; Theodorou, DN

dc.contributor.author	Sant, M	en
dc.contributor.author	Leyssale, J-M	en
dc.contributor.author	Papadopoulos, GK	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:31:14Z
dc.date.available	2014-03-01T01:31:14Z
dc.date.issued	2009	en
dc.identifier.issn	1520-6106	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/19757
dc.subject	Carbon Dioxide	en
dc.subject	Computer Simulation	en
dc.subject	Methane	en
dc.subject	Molecular Dynamic	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.other	Atomistic computer simulation	en
dc.subject.other	Diffusion Coefficients	en
dc.subject.other	Diffusion direction	en
dc.subject.other	Diffusivities	en
dc.subject.other	Equilibrium molecular dynamics	en
dc.subject.other	Intermolecular interactions	en
dc.subject.other	Maxwell-Stefan	en
dc.subject.other	Molecular motions	en
dc.subject.other	Nanoporous Materials	en
dc.subject.other	Pore networks	en
dc.subject.other	Probability density distribution	en
dc.subject.other	Quasi-chemical	en
dc.subject.other	Self-diffusivity	en
dc.subject.other	Sinusoidal channels	en
dc.subject.other	Sorbates	en
dc.subject.other	Sorption thermodynamics	en
dc.subject.other	Supercages	en
dc.subject.other	Transport coefficient	en
dc.subject.other	Unit cells	en
dc.subject.other	Carbon dioxide	en
dc.subject.other	Cell membranes	en
dc.subject.other	Computational methods	en
dc.subject.other	Computer networks	en
dc.subject.other	Computer simulation	en
dc.subject.other	Diffusion	en
dc.subject.other	Mean field theory	en
dc.subject.other	Methane	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Probability density function	en
dc.subject.other	Probability distributions	en
dc.subject.other	Sorption	en
dc.subject.other	Statistical mechanics	en
dc.subject.other	Zeolites	en
dc.subject.other	Binary mixtures	en
dc.title	Molecular dynamics of carbon dioxide, methane and their mixtures in a zeolite possessing two independent pore networks as revealed by computer simulations	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/jp902829j	en
heal.identifier.secondary	http://dx.doi.org/10.1021/jp902829j	en
heal.language	English	en
heal.publicationDate	2009	en
heal.abstract	The molecular motion of methane (CH4) and carbon dioxide (CO2) sorbed in the two independent pore networks, being termed hereafter as large cavity (LC) and sinusoidal channel (SC) regions of the siliceous MWWframework-type zeolite ITQ-1, is studied by means of atomistic computer simulation. Equilibrium molecular dynamics predicts different loading dependences for the two gases, for both the self and the collective (Maxwell-Stefan) diffusion coefficients; in particular, the transport coefficients of CH4 go through a maximum as its loading in the zeolite increases, whereas CO2 dynamics exhibits the decreasing trend with loading usually observed in nanoporous materials. The different loading dependence of the self-diffusivity for the two sorbates is attributed to their different probability density distribution within the supercages in the LC system of the ITQ-1 unit cell. The composition and occupancy dependence of the self-diffusivity of each component in their binary mixtures can be explained in terms of the selectivity for CO2 sorption thermodynamics in the zeolite. The collective diffusivity loading dependence of the single and binary sorbate system is explainable on the basis of the strength of intermolecular interactions along the diffusion direction connecting the supercages by invoking the quasichemical mean field theory. © 2009 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Journal of Physical Chemistry B	en
dc.identifier.doi	10.1021/jp902829j	en
dc.identifier.isi	ISI:000270670800012	en
dc.identifier.volume	113	en
dc.identifier.issue	42	en
dc.identifier.spage	13761	en
dc.identifier.epage	13767	en