期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 13, 期 8, 页码 3722-3730出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b00310
关键词
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资金
- Netherlands Research Council for Chemical Sciences (NWO-CW) through a VIDI grant
- Netherlands Research Council for Chemical Sciences (NWO-CW) through the Sandia National Laboratories Truman Fellowship Program
- Laboratory Directed Research and Development (LDRD) Program
- U.S. Department of Energy's National Nuclear Security Administration [DE-NA0003525]
Constructing functional forms and their corresponding force field parameters for the metal linker interface of metal-organic frameworks is challenging. We propose fitting these parameters on the elastic tensor, computed from ab initio density functional theory calculations. The advantage of this top-down approach is that it becomes evident if functional forms are missing when components of the elastic tensor are off. As a proof-of-concept, a new flexible force field for MIL-47(V) is derived. Negative thermal expansion is observed and framework flexibility has a negligible effect on adsorption and transport properties for small guest molecules. We believe that this force field parametrization approach can serve as a useful tool for developing accurate flexible force field models that capture the correct mechanical behavior of the full periodic structure.
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