About: Accurate Prediction of Methane Adsorption in a Metal-Organic Framework with Unsaturated Metal Sites by Direct Implementation of an ab Initio Derived Potential Energy Surface in GCMC Simulation

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About: Accurate Prediction of Methane Adsorption in a Metal-Organic Framework with Unsaturated Metal Sites by Direct Implementation of an ab Initio Derived Potential Energy Surface in GCMC Simulation Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1021/jp2090878
Description	Whereas grand-canonical Monte Carlo (GCMG) simulations based on generic force fields provide good predictions of adsorption isotherms in metal-organic frameworks (MOFs), especially at higher temperature, they fail to correctly describe the adsorption mechanism in MOFs with coordinatively unsaturated sites (cuss) at low temperatures, even for nonpolar fluids such as methane. To address this problem, we directly implemented the potential energy surface calculated by a hybrid DFT/ab inito method in the GCMC simulations using the adsorption of methane on CuBTC as an example. A comparison with previously published in situ experiments shows that our approach not only quantitatively predicts adsorption isotherms for a wide range of temperatures and pressures but also provides the correct description of the adsorption mechanism, including adsorption on the cuss. We also show that care must be taken when selecting the ab initio method to be coupled with GCMC simulations to obtain accurate predictions. Whereas grand-canonical Monte Carlo (GCMG) simulations based on generic force fields provide good predictions of adsorption isotherms in metal-organic frameworks (MOFs), especially at higher temperature, they fail to correctly describe the adsorption mechanism in MOFs with coordinatively unsaturated sites (cuss) at low temperatures, even for nonpolar fluids such as methane. To address this problem, we directly implemented the potential energy surface calculated by a hybrid DFT/ab inito method in the GCMC simulations using the adsorption of methane on CuBTC as an example. A comparison with previously published in situ experiments shows that our approach not only quantitatively predicts adsorption isotherms for a wide range of temperatures and pressures but also provides the correct description of the adsorption mechanism, including adsorption on the cuss. We also show that care must be taken when selecting the ab initio method to be coupled with GCMC simulations to obtain accurate predictions. (en)
Title	Accurate Prediction of Methane Adsorption in a Metal-Organic Framework with Unsaturated Metal Sites by Direct Implementation of an ab Initio Derived Potential Energy Surface in GCMC Simulation Accurate Prediction of Methane Adsorption in a Metal-Organic Framework with Unsaturated Metal Sites by Direct Implementation of an ab Initio Derived Potential Energy Surface in GCMC Simulation (en)
skos:prefLabel	Accurate Prediction of Methane Adsorption in a Metal-Organic Framework with Unsaturated Metal Sites by Direct Implementation of an ab Initio Derived Potential Energy Surface in GCMC Simulation Accurate Prediction of Methane Adsorption in a Metal-Organic Framework with Unsaturated Metal Sites by Direct Implementation of an ab Initio Derived Potential Energy Surface in GCMC Simulation (en)
skos:notation	RIV/00216208:11310/11:10105020!RIV12-MSM-11310___
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(7E09111), S, Z(MSM0021620857)
http://linked.open...iv/cisloPeriodika	46
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Nachtigall, Petr Grajciar, Lukáš
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Karlova v Praze / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	184425
http://linked.open...ai/riv/idVysledku	RIV/00216208:11310/11:10105020
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	mechanics; design; storage; long-range; catalytic-properties; coordination polymer; force-field; hydrogen adsorption; molecular simulation; density-functional theory (en)
http://linked.open.../riv/klicoveSlovo	design storage catalytic-properties coordination polymer density-functional theory force-field hydrogen adsorption long-range mechanics molecular simulation
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[726A33407729]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry C
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	MOFs As Catalysts and Adsorbents: Discovery and Engeneering of Materials for Industrial Applications
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	115
http://linked.open...iv/tvurceVysledku	Chen, L. Dueren, Tina Grajciar, Lukáš Nachtigall, Petr
http://linked.open...ain/vavai/riv/wos	000297001000051
http://linked.open...n/vavai/riv/zamer	Nové molekulární systémy pro pokročilé aplikace prospěšné pro zdraví a šetrné k životnímu prostředí
issn	1932-7447
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp2090878
http://localhost/t...ganizacniJednotka	11310

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