CO2 Absorption in the Ionic Liquids Immobilized on Solid Surface by Molecular Dynamics Simulation
作者： Ziqian Tang , Linghong Lu , Zhongyang Dai , Wenlong Xie , Lili Shi
DOI: 10.1021/ACS.LANGMUIR.7B02044
关键词: Ionic liquid 、 Molecule 、 Chemical engineering 、 Absorption (chemistry) 、 Molecular dynamics 、 Co2 absorption 、 Rutile 、 Inorganic chemistry 、 Graphite 、 Imide 、 Materials science
摘要: Based on our previous experimental research, we studied the absorption of CO2 in ionic liquid, 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N]), immobilized TiO2 [rutile (110) ] with different thickness by molecular dynamics simulation. The effects properties (hydrophobicity and hydrophilicity) solid interfaces were also IL graphite TiO2, respectively. We influence via structural dynamical properties. results show that self-diffusion coefficients increase as decreases. And capacity increases decreases well. Additionally, more molecules are absorbed region near interface For graphite, cations anions larger than imm...
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