Transferable force field for metal-organic frameworks from first-principles: BTW-FF

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dc.contributor.author Bristow, Jessica K.
dc.contributor.author Tiana, Davide
dc.contributor.author Walsh, Aron
dc.date.accessioned 2018-07-05T14:56:11Z
dc.date.available 2018-07-05T14:56:11Z
dc.date.issued 2014-08-27
dc.identifier.citation Bristow, J. K., Tiana, D. and Walsh, A. (2014) 'Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF', Journal of Chemical Theory and Computation, 10(10), pp. 4644-4652. doi: 10.1021/ct500515h en
dc.identifier.volume 10 en
dc.identifier.startpage 4644 en
dc.identifier.endpage 4652 en
dc.identifier.issn 1549-9618
dc.identifier.uri http://hdl.handle.net/10468/6420
dc.identifier.doi 10.1021/ct500515h
dc.description.abstract We present an ab-initio derived force field to describe the structural and mechanical properties of metal-organic frameworks (or coordination polymers). The aim is a transferable interatomic potential that can be applied to MOFs regardless of metal or ligand identity. The initial parametrization set includes MOF-5, IRMOF-10, IRMOF-14, UiO-66, UiO-67, and HKUST-1. The force field describes the periodic crystal and considers effective atomic charges based on topological analysis of the Bloch states of the extended materials. Transferable potentials were developed for the four organic ligands comprising the test set and for the associated Cu, Zn, and Zr metal nodes. The predicted materials properties, including bulk moduli and vibrational frequencies, are in agreement with explicit density functional theory calculations. The modal heat capacity and lattice thermal expansion are also predicted. en
dc.description.sponsorship Royal Society (University Research Fellowship scheme) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Chemical Society (ACS) en
dc.relation.uri https://pubs.acs.org/doi/10.1021/ct500515h
dc.rights © 2014 American Chemical Society. This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. en
dc.rights.uri https://pubs.acs.org/page/policy/authorchoice_termsofuse.html en
dc.subject Molecular-dynamics simulations en
dc.subject Zeolitic imidazolate framework-8 en
dc.subject Ab-initio en
dc.subject CO2 adsorption en
dc.subject Mechanics en
dc.subject Storage en
dc.subject MOFS en
dc.subject Model en
dc.subject Performance en
dc.subject Stability en
dc.title Transferable force field for metal-organic frameworks from first-principles: BTW-FF en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Davide Tiana, Chemistry, University College Cork, Cork, Ireland. +353-21-490-3000 Email: davide.tiana@ucc.ie en
dc.internal.availability Full text available en
dc.date.updated 2018-07-03T11:18:22Z
dc.description.version Published Version en
dc.internal.rssid 390926625
dc.internal.wokid WOS:000343196300047
dc.contributor.funder Engineering and Physical Sciences Research Council en
dc.contributor.funder University of Bath en
dc.contributor.funder European Research Council en
dc.contributor.funder Seventh Framework Programme en
dc.contributor.funder Royal Society en
dc.contributor.funder Research Councils UK en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Journal of Chemical Theory and Computation en
dc.internal.copyrightchecked No !!CORA!! en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress davide.tiana@ucc.ie en
dc.relation.project info:eu-repo/grantAgreement/RCUK/EPSRC/EP/G03768X/1/GB/Doctoral Training Centre in Sustainable Chemical Technologies/ en
dc.relation.project info:eu-repo/grantAgreement/EC/FP7::SP2::ERC/277757/EU/Hybrid Semiconductors: Design Principles and Material Applications/HYBRIDS en
dc.relation.project info:eu-repo/grantAgreement/RCUK/EPSRC/EP/F067496/1/GB/Modelling of Advanced Functional Materials using Terascale Computing/ en


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