https://scholars.lib.ntu.edu.tw/handle/123456789/611464
DC 欄位 | 值 | 語言 |
---|---|---|
dc.contributor.author | Zou C. | en_US |
dc.contributor.author | Penley D.R. | en_US |
dc.contributor.author | Cho E.H. | en_US |
dc.contributor.author | Lin L.-C. | en_US |
dc.contributor.author | LI-CHIANG LIN | en_US |
dc.creator | Zou C.;Penley D.R.;Cho E.H.;Lin L.-C. | - |
dc.date.accessioned | 2022-05-24T06:10:33Z | - |
dc.date.available | 2022-05-24T06:10:33Z | - |
dc.date.issued | 2020 | - |
dc.identifier.uri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85086725739&doi=10.1021%2facs.jpcc.0c01524&partnerID=40&md5=bbb3cfeb870b6f7847832a15aec9bb34 | - |
dc.identifier.uri | https://scholars.lib.ntu.edu.tw/handle/123456789/611464 | - |
dc.description.abstract | Metal-organic frameworks (MOFs) have drawn considerable attention for their potential in a variety of energy applications such as gas separations and storage. With thousands of MOFs reported and more being discovered, molecular simulations can play a critical role in facilitating the material discovery. In those calculations, accurate charge assignments to the framework atoms are essential. In this study, we expand on the connectivity-based atom contribution (CBAC) method to develop an efficient, robust, and accurate approach for charge assignments. Distinct from the original CBAC method, which uses 1st layer connectivity of a target atom, our approach, denoted as multilayer CBAC (m-CBAC), incorporates multilayer connectivity up to 2nd layers. An extensive set of ?2700 MOFs with the density-derived electrostatic and chemical (DDEC) charges is used to train the databases. The approach assigns charges in a systematic manner, where the highest-level connectivity database (i.e., 2nd-layer connectivity) is first searched, followed by lower-level connectivity patterns until the connectivity pattern is recognized. This approach makes the charge predictions feasible to almost all MOFs. Our results show that the charges assigned using m-CBAC resemble the DDEC charges very well (Pearson coefficient of 0.988). At the same time, the m-CBAC approach is computationally efficient, which is orders of magnitude faster than quantum mechanical approaches. Also, this study demonstrates that the accurate charge assignments from m-CBAC lead to reliable predictions on the Henry coefficient of CO2 in MOFs. Overall, the m-CBAC approach can enable fast charge assignments for MOFs with good accuracy, and a software for m-CBAC charge assignments together with charges assigned for ?12 000 MOFs in a recently released MOF database is made available along with this work. ? 2020 American Chemical Society. | - |
dc.relation.ispartof | Journal of Physical Chemistry C | - |
dc.subject | Database systems | - |
dc.subject | Metal-Organic Frameworks | - |
dc.subject | Multilayers | - |
dc.subject | Organometallics | - |
dc.subject | Quantum theory | - |
dc.subject | Computationally efficient | - |
dc.subject | Connectivity pattern | - |
dc.subject | Energy applications | - |
dc.subject | Henry coefficients | - |
dc.subject | Metalorganic frameworks (MOFs) | - |
dc.subject | Molecular simulations | - |
dc.subject | Orders of magnitude | - |
dc.subject | Pearson coefficient | - |
dc.subject | Atoms | - |
dc.title | Efficient and Accurate Charge Assignments via a Multilayer Connectivity-Based Atom Contribution (m-CBAC) Approach | en_US |
dc.type | journal article | en |
dc.identifier.doi | 10.1021/acs.jpcc.0c01524 | - |
dc.identifier.scopus | 2-s2.0-85086725739 | - |
dc.relation.pages | 11428-11437 | - |
dc.relation.journalvolume | 124 | - |
dc.relation.journalissue | 21 | - |
item.cerifentitytype | Publications | - |
item.fulltext | no fulltext | - |
item.openairecristype | http://purl.org/coar/resource_type/c_6501 | - |
item.openairetype | journal article | - |
item.grantfulltext | none | - |
crisitem.author.dept | Chemical Engineering | - |
crisitem.author.parentorg | College of Engineering | - |
顯示於: | 化學工程學系 |
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