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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F11%3A10105020%21RIV12-MSM-11310___
rdf:type
skos:Concept n16:Vysledek
rdfs:seeAlso
http://dx.doi.org/10.1021/jp2090878
dcterms: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.
dcterms: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
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
skos:notation
RIV/00216208:11310/11:10105020!RIV12-MSM-11310___
n16:predkladatel
n17:orjk%3A11310
n3:aktivita
n11:S n11:P n11:Z
n3:aktivity
P(7E09111), S, Z(MSM0021620857)
n3:cisloPeriodika
46
n3:dodaniDat
n19:2012
n3:domaciTvurceVysledku
n12:1747681 n12:8634742
n3:druhVysledku
n13:J
n3:duvernostUdaju
n18:S
n3:entitaPredkladatele
n14:predkladatel
n3:idSjednocenehoVysledku
184425
n3:idVysledku
RIV/00216208:11310/11:10105020
n3:jazykVysledku
n6:eng
n3:klicovaSlova
mechanics; design; storage; long-range; catalytic-properties; coordination polymer; force-field; hydrogen adsorption; molecular simulation; density-functional theory
n3:klicoveSlovo
n4:long-range n4:force-field n4:mechanics n4:density-functional%20theory n4:molecular%20simulation n4:design n4:storage n4:hydrogen%20adsorption n4:catalytic-properties n4:coordination%20polymer
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[726A33407729]
n3:nazevZdroje
Journal of Physical Chemistry C
n3:obor
n20:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
4
n3:projekt
n21:7E09111
n3:rokUplatneniVysledku
n19:2011
n3:svazekPeriodika
115
n3:tvurceVysledku
Nachtigall, Petr Chen, L. Dueren, Tina Grajciar, Lukáš
n3:wos
000297001000051
n3:zamer
n9:MSM0021620857
s:issn
1932-7447
s:numberOfPages
7
n5:doi
10.1021/jp2090878
n8:organizacniJednotka
11310