Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks

Mercado, Rocio; Vlaisavljevich, Bess; Lin, Li-Chiang; Lee, Kyuho; Lee, Yongjin; Mason, Jarad A.; Xiao, Dianne J.; Gonzalez, Miguel I.; Kapelewski, Matthew T.; Neaton, Jeffrey B.; Smit, Berend

doi:10.1021/acs.jpcc.6b03393

Title: Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks

Journal Article · Wed Jun 08 00:00:00 EDT 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b03393· OSTI ID:1388677

Mercado, Rocio; Vlaisavljevich, Bess; Lin, Li-Chiang; Lee, Kyuho ^[1]; Lee, Yongjin ^[2]; Mason, Jarad A.; Xiao, Dianne J.; Gonzalez, Miguel I.; Kapelewski, Matthew T.; Neaton, Jeffrey B. ^[3]; Smit, Berend ^[2]

Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States; Synopsys, Inc., Mountain View, California 94043, United States
Institut des Sciences et Ingénierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland
Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: SC0001015

OSTI ID:: 1388677

Journal Information:: Journal of Physical Chemistry. C, Vol. 120, Issue 23; Related Information: CGS partners with University of California, Berkeley; University of California, Davis; Lawrence Berkeley National Laboratory; University of Minnesota; National Energy Technology Laboratory; Texas A&M University; ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials Dubbeldam, David; Walton, Krista S.; Vlugt, Thijs J. H. Advanced Theory and Simulations, Vol. 2, Issue 11 https://doi.org/10.1002/adts.201900135	journal	September 2019
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First principles Monte Carlo simulations of unary and binary adsorption: CO ₂ , N ₂ , and H ₂ O in Mg-MOF-74 Fetisov, Evgenii O.; Shah, Mansi S.; Long, Jeffrey R. Chemical Communications, Vol. 54, Issue 77 https://doi.org/10.1039/c8cc06178e	journal	January 2018
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