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

[Image: see text] 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.