COSMOTherm as a Tool for Estimating the Thermophysical Properties of Alkylimidazoles as Solvents for CO2 Separations
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- 作者：Jason E. Bara ; Joshua D. Moon ; Kristofer R. Reclusado ; John W. Whitley
- 刊名：Industrial & Engineering Chemistry Research
- 出版年：2013
- 出版时间：April 17, 2013
- 年：2013
- 卷：52
- 期：15
- 页码：5498-5506
- 全文大小：360K
- 年卷期：v.52,no.15(April 17, 2013)
- ISSN：1520-5045
文摘
The imidazole core is a versatile building block for a variety of materials including pharmaceuticals, ionic liquids, and polymers. While the thermophysical properties of ionic liquids and their application as solvents for CO2 separations have been the focus of a broad research effort for more than a decade, studies on properties and applications of imidazoles (from which many ILs are synthesized) have begun only recently. Similar to ILs, the physical and chemical properties of imidazoles can also be tuned via molecular design strategies, resulting in a vast array of possible structures. This immense experimental space necessitates the use of a rapid means of predicting thermophysical properties to guide the design of future solvents and gain fundamental insights into structure鈥損roperty relationships. To this end, we have employed COSMOTherm as a means of rapidly screening properties of alkylimidazoles relevant to CO2 separation processes and comparing these calculated values to experimental results. Results indicate that COSMOTherm is an effective and accurate tool for predicting the properties of smaller alkylimidazoles (e.g., 1-methylimidazole), but in many cases is much less accurate for the larger alkylimidazoles.