Print Email Facebook Twitter Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74 Title Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74 Author Becker, T. (TU Delft Engineering Thermodynamics) Luna-Triguero, Azahara (University Pablo de Olavide) Vicent-Luna, Jose Manuel (University Pablo de Olavide) Lin, Li Chiang (Ohio State University) Dubbeldam, David (Universiteit van Amsterdam) Calero, Sofia (University Pablo de Olavide) Vlugt, T.J.H. (TU Delft Engineering Thermodynamics) Date 2018 Abstract 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. To reference this document use: http://resolver.tudelft.nl/uuid:7f9e510e-7f89-4007-97e1-c6ee7012e3e6 DOI https://doi.org/10.1039/c8cp05750h Embargo date 2019-10-30 Source Physical chemistry chemical physics (PCCP), 20 (45), 28848-28859 Part of collection Institutional Repository Document type journal article Rights © 2018 T. Becker, Azahara Luna-Triguero, Jose Manuel Vicent-Luna, Li Chiang Lin, David Dubbeldam, Sofia Calero, T.J.H. Vlugt Files PDF paper.pdf 4.57 MB Close viewer /islandora/object/uuid:7f9e510e-7f89-4007-97e1-c6ee7012e3e6/datastream/OBJ/view