Metal-Organic Frameworks for Helium Recovery from Natural Gas via N2/He Separation: A Computational Screening
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F19%3A00109023" target="_blank" >RIV/00216224:14740/19:00109023 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpcc.8b07804" target="_blank" >http://dx.doi.org/10.1021/acs.jpcc.8b07804</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.8b07804" target="_blank" >10.1021/acs.jpcc.8b07804</a>
Alternative languages
Result language
angličtina
Original language name
Metal-Organic Frameworks for Helium Recovery from Natural Gas via N2/He Separation: A Computational Screening
Original language description
In this account, almost 500 metal-organic frameworks (MOF) were subject of in silico screening for helium separation from natural gas. The equimolar mixture of helium and nitrogen was selected based on the available technical data for operating units. Geometry-based structural analysis followed by grand canonical Monte Carlo simulations were used to study several parameters including the effect of helium dilution in the gas mixture and electrostatic interactions in target gas uptake. We established structure-property relationships among various factors including adsorbent performance indicator (API) to rank MOFs based on their performance which also brought us valuable knowledge on the desired ranges of helium void fraction, accessible surface area, and pore diameter. We have identified top 10 performing MOFs for adsorption-based separation which have been consequently studied in more detail to obtain deeper insight on the possible adsorption sites and adsorptive behavior. We also assessed the diffusion-based separation to identify top performing MOFs based on the membrane selectivity.
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
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/LQ1601" target="_blank" >LQ1601: CEITEC 2020</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
The Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
1932-7455
Volume of the periodical
123
Issue of the periodical within the volume
6
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
3469-3475
UT code for WoS article
000459223200074
EID of the result in the Scopus database
2-s2.0-85061728784