https://scholars.lib.ntu.edu.tw/handle/123456789/611488
標題: | Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74 | 作者: | Becker T.M. Luna-Triguero A. Vicent-Luna J.M. Lin L.-C. Dubbeldam D. Calero S. Vlugt T.J.H. LI-CHIANG LIN |
公開日期: | 2018 | 卷: | 20 | 期: | 45 | 起(迄)頁: | 28848-28859 | 來源出版物: | Physical Chemistry Chemical Physics | 摘要: | The separation of light olefins from paraffins via cryogenic distillation is a very energy intensive process. Solid adsorbents and especially metal-organic frameworks with open metal sites have the potential to significantly lower the required energy. Specifically, M-MOF-74 has drawn considerable attention for application in olefin/paraffin separation. To investigate how the separation proceeds on a molecular level and to design better materials, molecular simulation can be a useful tool. Unfortunately, it is still a challenge to model the adsorption behavior of many adsorbates in metal-organic frameworks with open metal sites. Previously, the inclusion of explicit polarization has been suggested to improve the quality of classical force fields for such systems. Here, the potential of polarizable force fields for the description of olefins and paraffins in metal-organic frameworks with open metal sites is investigated. In particular, heats of adsorption, binding geometries, and adsorption isotherms are calculated for C2H4, C2H6, C3H6, and C3H8 in M-MOF-74 (with M = Co, Mn, Fe, and Ni). In this study, no force field parameters are adjusted to improve the model. The results show that including explicit polarization significantly improves the description of the adsorption in comparison to non-polarizable generic force fields which do not consider explicit polarization. The study also reveals that simulation predictions are sensitive to the assigned repulsive potential and framework charges. A fully re-parametrized polarizable force field may have the capability to improve the predictions even further. ? the Owner Societies. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85056802469&doi=10.1039%2fc8cp05750h&partnerID=40&md5=3cc0da6eb28fb9fe8ed2cf4301c5a907 https://scholars.lib.ntu.edu.tw/handle/123456789/611488 |
DOI: | 10.1039/c8cp05750h |
顯示於: | 化學工程學系 |
在 IR 系統中的文件,除了特別指名其著作權條款之外,均受到著作權保護,並且保留所有的權利。