Metal-Organic Frameworks for Helium Recovery from Natural Gas via N2/He Separation: A Computational Screening
Identifikátory výsledku
Kód výsledku v 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>
Výsledek na webu
<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>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Metal-Organic Frameworks for Helium Recovery from Natural Gas via N2/He Separation: A Computational Screening
Popis výsledku v původním jazyce
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.
Název v anglickém jazyce
Metal-Organic Frameworks for Helium Recovery from Natural Gas via N2/He Separation: A Computational Screening
Popis výsledku anglicky
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.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10403 - Physical chemistry
Návaznosti výsledku
Projekt
<a href="/cs/project/LQ1601" target="_blank" >LQ1601: CEITEC 2020</a><br>
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Ostatní
Rok uplatnění
2019
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
The Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
1932-7455
Svazek periodika
123
Číslo periodika v rámci svazku
6
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
7
Strana od-do
3469-3475
Kód UT WoS článku
000459223200074
EID výsledku v databázi Scopus
2-s2.0-85061728784