Electrostatic Potential within the Free Volume Space of Imidazole-Based Solvents: Insights into Gas Absorption Selectivity

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• 作者：Haining Liu ; Zhongtao Zhang ; Jason E. Bara ; C. Heath Turner
• 刊名：Journal of Physical Chemistry B
• 出版年：2014
• 出版时间：January 9, 2014
• 年：2014
• 卷：118
• 期：1
• 页码：255-264
• 全文大小：603K
• ISSN：1520-5207

文摘

In this work, a variety of molecular simulation tools are used to help characterize the selective absorption of CO₂ and CH₄ in imidazole-based solvents. We focus our efforts on a series of 1-n-alkyl-2-methyl-imidazoles and ether-functionalized imidazoles, over a temperature range from 293 to 353 K, and we perform detailed analysis of the free volume. We find that the electrostatic potential within the solvent free volume cavities provides a useful indication of the selective absorption of CO₂ and CH₄. The electrostatic potential calculation is significantly faster than the direct calculation of the chemical potential, and tests with the 1-n-alkyl-2-methyl-imidazoles and the ether-functionalized imidazoles indicate that this may be a useful screening tool for other solvents.