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Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations.

ABSTRACT: 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.

SUBMITTER: Wieme J

PROVIDER: S-EPMC6516045 | biostudies-literature | 2016 Jul

REPOSITORIES: biostudies-literature

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Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations.

Wieme J J Vanduyfhuys L L Rogge S M J SMJ Waroquier M M Van Speybroeck V V

The journal of physical chemistry. C, Nanomaterials and interfaces 20160613 27

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 flexibi ...[more]

PMID: 31119005

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