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Title: CO 2 Adsorption in Fe 2 (dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations

Journal Article · · Journal of Physical Chemistry. C
DOI:https://doi.org/10.1021/jp500313j· OSTI ID:1383963
 [1];  [2]; ;  [3];  [1];  [4];  [1];  [2];  [2];  [1]
  1. Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States
  2. Department of Chemical and Biomolecular Engineering, #Department of Chemistry, University of California, Berkeley, California 94720-1462, United States
  3. Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, 291 Daehak-ro, Yuseonggu, 305-710, Korea
  4. Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States; SUBATECH, UMR CNRS 6457, IN2P3/EMN Nantes/Université de Nantes, 4 rue Alfred Kastler, BP20722, 44307 Nantes Cédex 3, France
+ Show Author Affiliations

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:
1383963
Journal Information:
Journal of Physical Chemistry. C, Vol. 118, 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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Related Subjects

membrane
carbon capture
materials and chemistry by design
synthesis (novel materials)
synthesis (self-assembly)
synthesis (scalable processing)