Predicting gas selectivity in organic ionic plastic crystals by free energy calculations

Kandagal, V S; Pringle, Jenny; Forsyth, Maria; Chen, Fangfang

forsyth-predictinggasselectivity-2021.pdf (527.84 kB)

Predicting gas selectivity in organic ionic plastic crystals by free energy calculations

journal contribution

posted on 2021-01-01, 00:00 authored by V S Kandagal, Jenny PringleJenny Pringle, Maria ForsythMaria Forsyth, Fangfang ChenFangfang Chen

The free energy calculation shows the different free energy changes of the adsorption and absorption of gas molecules into an organic ionic plastic crystal, successfully predicting the gas selectivity of this new type of gas separation material.

History

Journal

RSC advances

Volume

11

Issue

32

Pagination

19623 - 19629

Publisher

Royal Society of Chemistry

Location

Cambridge, Eng.

Publisher DOI

https://doi.org/10.1039/d1ra01844b

Link to full text

https://pubs.rsc.org/en/content/articlepdf/2021/ra/d1ra01844b

eISSN

2046-2069

Language

eng

Publication classification

C1 Refereed article in a scholarly journal

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Predicting gas selectivity in organic ionic plastic crystals by free energy calculations

Research Publications

Keywords

Science & Technology Physical Sciences Chemistry, Multidisciplinary Chemistry MOLECULAR-DYNAMICS CO2 SELECTIVITY LIQUIDS SOLVATION INTERFACE ADSORPTION SIMULATION TRANSPORT MEMBRANES O-2

Predicting gas selectivity in organic ionic plastic crystals by free energy calculations

History

Journal

Volume

Issue

Pagination

Publisher

Location

Publisher DOI

Link to full text

eISSN

Language

Publication classification

Usage metrics

Read the peer-reviewed publication

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Keywords

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