CO2 capture in poly(ionic liquid) membranes: atomistic insight into the role of anions
文献信息
Weijie Fang, Zhonglin Luo, Jianwen Jiang
We report the first atomistic simulation study to characterize poly(ionic liquid) (PIL) membranes and examine their capability for post-combustion CO2 capture. Four PILs based on 1-vinyl-3-butylimidazolium ([VBIM]+) are examined with four different anions, namely bis(trifluoromethylsulfonyl)imide ([TF2N]−), thiocyanate ([SCN]−), hexafluorophosphate ([PF6]−) and chloride ([Cl]−). Gas molecules (CO2 and N2) in [VBIM]+-based PILs interact with polycations more strongly than with anions. Therefore, the role of anions in gas solubility is insignificant, which is in remarkable contrast to monomeric ILs. The solubilities predicted in the four PILs are close and in good agreement with available experimental data. The sorption, diffusion and permeation selectivities of CO2/N2 predicted from simulation are consistent with experiment. Particularly, the diffusion selectivities are approximately equal to one, implying that CO2/N2 separation is governed by sorption. This study provides atomistic insight into the mechanisms of gas sorption, diffusion and permeation in [VBIM]+-based PILs and reveals that polycations play a dominant role in determining gas–membrane interaction and separation.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












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