QM-MM Approach to the Accurate Description of Slow Diffusion in Porous Materials
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F23%3A00571911" target="_blank" >RIV/61388963:_____/23:00571911 - isvavai.cz</a>
Alternative codes found
RIV/00216275:25310/23:39920257
Result on the web
<a href="https://doi.org/10.1021/acs.jpcc.3c01340" target="_blank" >https://doi.org/10.1021/acs.jpcc.3c01340</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.3c01340" target="_blank" >10.1021/acs.jpcc.3c01340</a>
Alternative languages
Result language
angličtina
Original language name
QM-MM Approach to the Accurate Description of Slow Diffusion in Porous Materials
Original language description
A QM-MM methodology to improve the theoretical description of slow diffusion in microporous materials using ab initio data is presented. At a modest computational cost, the two-step ab initio correction to activation energy significantly enhances force field model performance. This approach was applied to the small hydrocarbons (C1-C3) diffusion through 8MRs (8-membered rings) in siliceous zeolites. The improved ab initio description of the hydrocarbon transition states in 8MRs leads to more systematic behavior of the method that captures the trends in experimental measurements. The proposed method may be broadly applied to a wide variety of systems for which empirical potentials of sufficient quality are not available.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA20-12735S" target="_blank" >GA20-12735S: Exploring Zeolites with Nanoscale Architecture: Synergy Between Experiment and Theory</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
1932-7455
Volume of the periodical
127
Issue of the periodical within the volume
18
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
8856-8863
UT code for WoS article
000983071500001
EID of the result in the Scopus database
2-s2.0-85156190341