Open AccessExploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations
Author(s) -
Jelle Wieme,
Louis Vanduyfhuys,
Sven M. J. Rogge,
Michel Waroquier,
Véronique Van Speybroeck
Publication year - 2016
Publication title -
the journal of physical chemistry c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/acs.jpcc.6b04422
Subject(s) - molecular dynamics , force field (fiction) , flexibility (engineering) , materials science , volume (thermodynamics) , type (biology) , parametrization (atmospheric modeling) , ranging , nanotechnology , statistical physics , chemical physics , physics , computer science , computational chemistry , chemistry , thermodynamics , mathematics , ecology , statistics , quantum mechanics , biology , radiative transfer , telecommunications
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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