Atomistic simulation studies on the dynamics and thermodynamics of nonpolar molecules within the zeolite imidazolate framework-8

Pantatosaki, E; Pazzona, FG; Megariotis, G; Papadopoulos, GK

dc.contributor.author	Pantatosaki, E	en
dc.contributor.author	Pazzona, FG	en
dc.contributor.author	Megariotis, G	en
dc.contributor.author	Papadopoulos, GK	en
dc.date.accessioned	2014-03-01T01:32:53Z
dc.date.available	2014-03-01T01:32:53Z
dc.date.issued	2010	en
dc.identifier.issn	1520-6106	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/20235
dc.subject	Atomistic Simulation	en
dc.subject	Thermodynamics	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.other	Atomistic levels	en
dc.subject.other	Atomistic simulations	en
dc.subject.other	Chemical process	en
dc.subject.other	Different sizes	en
dc.subject.other	Guest molecules	en
dc.subject.other	Imidazolate	en
dc.subject.other	Inhomogeneities	en
dc.subject.other	Internal energies	en
dc.subject.other	Metal organic framework	en
dc.subject.other	Metal-organic	en
dc.subject.other	Modeling procedure	en
dc.subject.other	Molecular binders	en
dc.subject.other	Non-polar	en
dc.subject.other	Nonpolar molecules	en
dc.subject.other	Simulation studies	en
dc.subject.other	Sorbates	en
dc.subject.other	Sorption isotherms	en
dc.subject.other	Sorption thermodynamics	en
dc.subject.other	Unit cells	en
dc.subject.other	Adsorption isotherms	en
dc.subject.other	Argon	en
dc.subject.other	Binders	en
dc.subject.other	Methane	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Sorption	en
dc.subject.other	Thermodynamics	en
dc.subject.other	Probability density function	en
dc.title	Atomistic simulation studies on the dynamics and thermodynamics of nonpolar molecules within the zeolite imidazolate framework-8	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/jp911477a	en
heal.identifier.secondary	http://dx.doi.org/10.1021/jp911477a	en
heal.language	English	en
heal.publicationDate	2010	en
heal.abstract	Statistical-mechanics-based simulation studies at the atomistic level of argon (Ar), methane (CH4), and hydrogen (H2) sorbed in the zeolite imidazolate framework-8 (ZIF-8) are reported. ZIF-8 is a product of a special kind of chemical process, recently termed as reticular synthesis, which has generated a class of materials of critical importance as molecular binders. In this work, we explore the mechanisms that govern the sorption thermodynamics and kinetics of nonpolar sorbates possessing different sizes and strength of interactions with the metal-organic framework to understand the outstanding properties of this novel class of sorbents, as revealed by experiments published elsewhere. For this purpose, we have developed an in-house modeling procedure involving calculations of sorption isotherms, partial internal energies, various probability density functions, and molecular dynamics for the simulation of the sorbed phase over a wide range of occupancies and temperatures within a digitally reconstructed unit cell of ZIF-8. The results showed that sorbates perceive a marked energetic inhomogeneity within the atomic framework of the metal-organic material under study, resulting in free energy barriers that give rise to inflections in the sorption isotherms and guide the dynamics of guest molecules. © 2010 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Journal of Physical Chemistry B	en
dc.identifier.doi	10.1021/jp911477a	en
dc.identifier.isi	ISI:000274578500021	en
dc.identifier.volume	114	en
dc.identifier.issue	7	en
dc.identifier.spage	2493	en
dc.identifier.epage	2503	en