Rotational and translational dynamics of CO2 adsorbed in MOF Zn-2(bdc)(2)(dabco)
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F15%3A10316962" target="_blank" >RIV/00216208:11320/15:10316962 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.micromeso.2015.02.043" target="_blank" >http://dx.doi.org/10.1016/j.micromeso.2015.02.043</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.micromeso.2015.02.043" target="_blank" >10.1016/j.micromeso.2015.02.043</a>
Alternative languages
Result language
angličtina
Original language name
Rotational and translational dynamics of CO2 adsorbed in MOF Zn-2(bdc)(2)(dabco)
Original language description
The dynamics of adsorbed CO2 in the metal-organic framework Zn-2(bdc)(2) dabco (DMOF-1) was investigated using molecular dynamics (MD) simulations and C-13 NMR spectroscopy. The statistical analysis of the MD trajectories suggest a preferred localizationof the CO2 molecules in the Zn-2(bdc)(4) corners of the DMOF-1 lattice. The adsorbed molecules retain a high but anisotropic rotational and translational mobility in the channel system. Based on these MD-results, the residual chemical shift anisotropy (MD)= -114ppm and the diffusion anisotropy (D-parallel to/D-perpendicular to)(MD)= 9.8 +/- 0.5 were calculated. They are found to be in reasonable agreement with the experimental NMR data of (NMR)= (55 +/- 2) ppm and (D-parallel to/D-perpendicular to)(NMR)=3 respectively. (C) 2015 Elsevier Inc. All rights reserved.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GAP204%2F11%2F1206" target="_blank" >GAP204/11/1206: Use of PFG NMR, stochastic reconstruction and molecular simulation to estimate transport-related texture characteristics of advanced porous materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Microporous and Mesoporous Materials
ISSN
1387-1811
e-ISSN
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Volume of the periodical
216
Issue of the periodical within the volume
NOV
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
7
Pages from-to
75-81
UT code for WoS article
000359027800011
EID of the result in the Scopus database
2-s2.0-84945450484