Molecular simulations are an excellent tool to study adsorption and diffusion in nanoporous
materials. Examples of nanoporous materials are zeolites, carbon nanotubes, clays, metal …

A new software package, RASPA, for simulating adsorption and diffusion of molecules in
flexible nanoporous materials is presented. The code implements the latest state-of-the-art …

In molecular dynamics (MD), neural network (NN) potentials trained bottom-up on quantum
mechanical data have seen tremendous success recently. Top-down approaches that learn …

Atomic force microscopy (AFM) experiments and molecular dynamics (MD) simulations were
conducted to examine single-asperity friction as a function of load, surface orientation, and …

We compute the elastic stiffness tensor of fcc argon at 60 K and 1 bar using molecular
simulation tools. Three different methods are investigated: explicit deformations of the …

This paper describes the implementation of the stress-fluctuation technique into the
LAMMPS code to compute the anisotropic thermal elastic constants tensor of materials. The …

In this work, we computationally investigate the impact of the distribution of linker vacancies
on the relative stability of defected UiO-66 structures. Analysis of a significant number of …

Metal− organic frameworks (MOFs) have crystal structures that exhibit unusual flexibility. An
extreme example is that of the “breathing MOF” MIL-53 that expands or shrinks to admit …

We report the first experimental study into the thermomechanical and viscoelastic properties
of a metal–organic framework (MOF) material. Nanoindentations show a decrease in the …

A parametrization for silicon is presented that is based on the second-generation reactive
empirical bond-order (REBO) formalism [Brenner, Shenderova, Harrison, Stuart, Ni, and …