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Title: Force-field prediction of materials properties in metal-organic frameworks

In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bulk modulus and linear thermal expansion coefficients for these materials, excluding those that they are not parametrized for. Force fields developed specifically for MOFs including UFF4MOF, BTW-FF, and the DWES force field are also found to provide accurate values for these materials’ properties. While we find that each force field offers a moderately good picture of these properties, noticeable deviations can be observed when looking at properties sensitive to framework vibrational modes. As a result, this observation is more pronounced upon the introduction of framework charges.
Authors:
ORCiD logo [1] ;  [1] ;  [2] ; ORCiD logo [3]
  1. Ecole Polytechnique Federale de Lausanne (EPFL), Valais (Switzlerland)
  2. Univ. of California, Berkeley, CA (United States)
  3. Ecole Polytechnique Federale de Lausanne (EPFL), Valais (Switzlerland); Univ. of California, Berkeley, CA (United States)
Publication Date:
Grant/Contract Number:
SC0001015
Type:
Published Article
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 8; Journal Issue: 2; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Research Org:
Univ. of California, Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE
OSTI Identifier:
1338262
Alternate Identifier(s):
OSTI ID: 1340673