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- W2899481631 endingPage "28859" @default.
- W2899481631 startingPage "28848" @default.
- W2899481631 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." @default.
- W2899481631 created "2018-11-09" @default.
- W2899481631 creator A5018859230 @default.
- W2899481631 creator A5026481060 @default.
- W2899481631 creator A5039294022 @default.
- W2899481631 creator A5043300159 @default.
- W2899481631 creator A5044101410 @default.
- W2899481631 creator A5071242854 @default.
- W2899481631 creator A5073464554 @default.
- W2899481631 date "2018-01-01" @default.
- W2899481631 modified "2023-10-11" @default.
- W2899481631 title "Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74" @default.
- W2899481631 cites W1573825834 @default.
- W2899481631 cites W1893699535 @default.
- W2899481631 cites W1963955777 @default.
- W2899481631 cites W1964512028 @default.
- W2899481631 cites W1970153368 @default.
- W2899481631 cites W1974053155 @default.
- W2899481631 cites W1984732774 @default.
- W2899481631 cites W1985482657 @default.
- W2899481631 cites W1986045215 @default.
- W2899481631 cites W1987333876 @default.
- W2899481631 cites W1995346641 @default.
- W2899481631 cites W2001982155 @default.
- W2899481631 cites W2009813710 @default.
- W2899481631 cites W2010972906 @default.
- W2899481631 cites W2011397821 @default.
- W2899481631 cites W2019744287 @default.
- W2899481631 cites W2019778750 @default.
- W2899481631 cites W2021672754 @default.
- W2899481631 cites W2030971064 @default.
- W2899481631 cites W2031998059 @default.
- W2899481631 cites W2040563720 @default.
- W2899481631 cites W2041902442 @default.
- W2899481631 cites W2046855600 @default.
- W2899481631 cites W2051564936 @default.
- W2899481631 cites W2052342916 @default.
- W2899481631 cites W2054660739 @default.
- W2899481631 cites W2056127514 @default.
- W2899481631 cites W2056756774 @default.
- W2899481631 cites W2058029378 @default.
- W2899481631 cites W2061248352 @default.
- W2899481631 cites W2080873635 @default.
- W2899481631 cites W2084266203 @default.
- W2899481631 cites W2084569482 @default.
- W2899481631 cites W2085822586 @default.
- W2899481631 cites W2090264019 @default.
- W2899481631 cites W2099486431 @default.
- W2899481631 cites W2102410614 @default.
- W2899481631 cites W2104595982 @default.
- W2899481631 cites W2109311979 @default.
- W2899481631 cites W2109562819 @default.
- W2899481631 cites W2113481168 @default.
- W2899481631 cites W2116317040 @default.
- W2899481631 cites W2124424027 @default.
- W2899481631 cites W2124724237 @default.
- W2899481631 cites W2129288307 @default.
- W2899481631 cites W2131360749 @default.
- W2899481631 cites W2133332294 @default.
- W2899481631 cites W2136889741 @default.
- W2899481631 cites W2140743414 @default.
- W2899481631 cites W2145882322 @default.
- W2899481631 cites W2147895642 @default.
- W2899481631 cites W2149529230 @default.
- W2899481631 cites W2150842775 @default.
- W2899481631 cites W2151985601 @default.
- W2899481631 cites W2152157358 @default.
- W2899481631 cites W2153950883 @default.
- W2899481631 cites W2156142084 @default.
- W2899481631 cites W2157108268 @default.
- W2899481631 cites W2160184787 @default.
- W2899481631 cites W2164664732 @default.
- W2899481631 cites W2170006871 @default.
- W2899481631 cites W2207027811 @default.
- W2899481631 cites W2315624055 @default.
- W2899481631 cites W2317401029 @default.
- W2899481631 cites W2320057048 @default.
- W2899481631 cites W2322288271 @default.
- W2899481631 cites W2323599744 @default.
- W2899481631 cites W2330295469 @default.
- W2899481631 cites W2332663550 @default.
- W2899481631 cites W2334605628 @default.
- W2899481631 cites W2335130470 @default.
- W2899481631 cites W2366885130 @default.
- W2899481631 cites W2403587971 @default.
- W2899481631 cites W2546850284 @default.
- W2899481631 cites W2579218991 @default.
- W2899481631 cites W2584735040 @default.
- W2899481631 cites W2604701610 @default.
- W2899481631 cites W2621687290 @default.
- W2899481631 cites W2707285201 @default.
- W2899481631 cites W2768095912 @default.
- W2899481631 cites W2778017334 @default.
- W2899481631 cites W2895913216 @default.
- W2899481631 cites W4236097021 @default.
- W2899481631 cites W4242479030 @default.
- W2899481631 doi "https://doi.org/10.1039/c8cp05750h" @default.
- W2899481631 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30420977" @default.