Article ; Online: Choline-Based Ionic Liquids-Incorporated IRMOF-1 for H 2 S/CH 4 Capture
Processes, Vol 8, Iss 412, p
Insight from Molecular Dynamics Simulation
2020 Volume 412
Abstract: The removal of H 2 S and CH 4 from natural gas is crucial as H 2 S causes ... as alternative adsorbents to capture H 2 S. In this work, molecular dynamics (MD) simulation was carried out ... to determine the stability of ILs/IRMOF-1 as well as to study the solubility of H 2 S and CH 4 gases ...
Abstract | The removal of H 2 S and CH 4 from natural gas is crucial as H 2 S causes environmental contamination, corrodes the gas stream pipelines, and decreases the feedstock for industrial productions. Many scientific researches have shown that the metal-organic framework (MOF)/ionic liquids (ILs) have great potential as alternative adsorbents to capture H 2 S. In this work, molecular dynamics (MD) simulation was carried out to determine the stability of ILs/IRMOF-1 as well as to study the solubility of H 2 S and CH 4 gases in this ILs/IRMOF-1 hybrid material. Three choline-based ILs were incorporated into IRMOF-1 with different ratios of 0.4, 0.8, and 1.2% w / w , respectively, in which the most stable choline-based ILs/IRMOF-1 composite was analysed for H 2 S/CH 4 solubility selectivity. Among the three choline-based ILs/IRMOF-1, [Chl] [SCN]/IRMOF-1 shows the most stable incorporation. However, the increment of ILs loaded in the IRMOF-1 significantly reduced the stability of the hybrid due to the crowding effect. Solvation free energy was then computed to determine the solubility of H 2 S and CH 4 in the [Chl] [SCN]/IRMOF-1. H 2 S showed higher solubility compared to CH 4 , where its solubility declined with the increase of choline-based IL loading. |
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Keywords | ionic liquids ; metal-organic framework ; hydrogen sulfide ; methane ; choline ; molecular dynamic ; Chemical technology ; TP1-1185 ; Chemistry ; QD1-999 |
Subject code | 290 |
Language | English |
Publishing date | 2020-04-01T00:00:00Z |
Publisher | MDPI AG |
Document type | Article ; Online |
Database | BASE - Bielefeld Academic Search Engine (life sciences selection) |
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