期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 120, 期 27, 页码 14934-14947出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b04422
关键词
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资金
- Fund for Scientific Research Flanders (FWO)
- Research Board of Ghent University (BOF)
- BELSPO [IAP/7/05]
- European Research Council under the European Community's Seventh Framework Programme [FP7 ERC] [240483]
- European Union's Horizon research and innovation programme [consolidator ERC Grant] [647755 - DYNPOR]
The flexibility of three MIL-47(V)-type materials (MIL-47, COMOC-2, and COMOC-3) has been explored by constructing the pressure versus volume and free energy versus volume profiles at various temperatures ranging from 100 to 400 K This is done with first-principles-based force fields using the recently proposed QuickFF parametrization protocol. Specific terms were added for the materials at hand to describe the asymmetry of the one-dimensional vanadium oxide chain and to account for the flexibility of the organic linkers. The force fields are used in a series of molecular dynamics simulations at fixed volumes but varying unit cell shapes. The three materials show a distinct pressure-volume behavior, which underlines the ability to tune the mechanical properties by varying the linkers toward different applications such as nanosprings, dampers, and shock absorbers.
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