On the computation of long-range interactions in fluids under confinement: Application to pore systems with various types of spatial periodicity

Pantatosaki, E; Papadopoulos, GK

dc.contributor.author	Pantatosaki, E	en
dc.contributor.author	Papadopoulos, GK	en
dc.date.accessioned	2014-03-01T01:26:47Z
dc.date.available	2014-03-01T01:26:47Z
dc.date.issued	2007	en
dc.identifier.issn	0021-9606	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/18219
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	Coulomb interactions	en
dc.subject.other	Electric field measurement	en
dc.subject.other	Molecular modeling	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Porous materials	en
dc.subject.other	Single-walled carbon nanotubes (SWCN)	en
dc.subject.other	Ewald technique	en
dc.subject.other	Grand canonical Monte Carlo simulation	en
dc.subject.other	Spatial periodicity	en
dc.subject.other	Molecular interactions	en
dc.title	On the computation of long-range interactions in fluids under confinement: Application to pore systems with various types of spatial periodicity	en
heal.type	journalArticle	en
heal.identifier.primary	10.1063/1.2799986	en
heal.identifier.secondary	http://dx.doi.org/10.1063/1.2799986	en
heal.identifier.secondary	164723	en
heal.language	English	en
heal.publicationDate	2007	en
heal.abstract	The problem of computing accurately the long-range Coulomb interactions in physical systems is investigated focusing mainly on the atomistic simulation of fluids sorbed in porous solids. Several articles involving theory and computation of long-range interactions in charged systems are reviewed, in order to explore the possibility of adapting or developing methodology in the field of computer simulation of sorbate molecules inside nanostructures modeled through a three-dimensional (crystal frameworks), two-dimensional (slit-shaped pores), or one-dimensional (cylindrical pores) replication of their unit cell. For this reason we digitally reconstruct selected paradigms of three-dimensional microporous structures which exhibit different spatial periodicities such as the zeolite crystals of MFI and FAU type, graphitic slit-shaped pores, and single-wall carbon nanotubes in order to study the sorption of CO2, N-2, and H-2 via grand canonical Monte Carlo simulation; the predicted data are compared with experimental measurements found elsewhere. Suitable technical adjustments to the use of conventional Ewald technique, whenever it is possible, prove to be effective in the computation of electrostatic field of all the categories studied in this work. (C) 2007 American Institute of Physics.	en
heal.publisher	AMER INST PHYSICS	en
heal.journalName	Journal of Chemical Physics	en
dc.identifier.doi	10.1063/1.2799986	en
dc.identifier.isi	ISI:000250589400077	en
dc.identifier.volume	127	en
dc.identifier.issue	16	en