Molecular simulation study of CO2 and N2 absorption in a phosphonium based organic ionic plastic crystal

被引:10
作者
Kandagal, Vinay S. [1 ]
Chen, Fangfang [1 ]
Jonsson, Erlendur [1 ,2 ]
Pringle, Jennifer M. [1 ]
Forsyth, Maria [1 ]
机构
[1] Deakin Univ, Inst Frontier Mat, Melbourne, Vic 3125, Australia
[2] Univ Cambridge, Dept Chem, Lensfield Rd, Cambridge CB2 1EW, England
基金
澳大利亚研究理事会;
关键词
CARBON-DIOXIDE; GAS SEPARATION; TRANSPORT-PROPERTIES; LIQUID-MEMBRANES; DYNAMICS; CAPTURE; HEXAFLUOROPHOSPHATE; MIXTURE; ATOMS; WATER;
D O I
10.1063/1.4993654
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
An organic ionic plastic crystal (OIPC), methyl(diethyl)isobutylphosphonium hexafluorophosphate [P-122i4][PF6], was investigated for CO2 and N-2 absorption using molecular simulations. Ab initio calculations showed that both the cation and anion exhibit larger binding energy for CO2 compared with N-2. The CO2 absorption, as calculated from classical molecular dynamics simulations, increased by a factor of 7.5 from 275 K to 325 K, while that of N-2 showed low absorption at both temperatures. The simulations suggest that the significant increase in CO2 absorption at 325 K is attributed to a higher degree of disorder and increase in the free volume due to the gas/solid interfaces. While the ab initio calculations were helpful in identifying specific interaction sites on the constituent ions, the classical MD simulations elucidated the importance of interfaces in gas absorption studies in this material. The results show that the OIPC can be a promising material for CO2 separations from CO2/N-2 mixture. Published by AIP Publishing.
引用
收藏
页数:8
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