Quantifying oxygen diffusion in bitumen films using molecular dynamics simulations

Diffusion in liquids from molecular dynamics simulations | QuantumWise 2017 Documentation

Anisotropic oxygen diffusion in tetragonal La2NiO4+d: molecular dynamics calculations

Molecular dynamics simulations, used in conjunction with a set of Born model potentials, have been employed to study oxygen transport in tetragonal La2NiO4+d. We predict an interstitialcy mechanism with an activation energy of migration of 0.51 eV in the temperature range 800–1100 K. The simulations are consistent with the most recent experiments. The prevalence of oxygen diffusion in the a–b p...

Molecular dynamics study of oxygen diffusion in Pr2NiO4+d

Oxygen transport in tetragonal Pr2NiO4+d has been investigated using molecular dynamics simulations in conjunction with a set of Born model potentials. Oxygen diffusion in Pr2NiO4+d is highly anisotropic, occurring almost entirely via an interstitialcy mechanism in the a–b plane. The calculated oxygen diffusivity has a weak dependence upon the concentration of oxygen interstitials, in agreement...

Molecular-Dynamics Simulations of Adsorbed Ionic-Liquid Films

Thermal conduction in molecular materials using coarse grain dynamics: role of mass diffusion and quantum corrections for molecular dynamics simulations.

We use a mesodynamical method, denoted dynamics with implicit degrees of freedom (DID), to characterize thermal transport in a model molecular crystal below and above its melting temperature. DID represents groups of atoms (molecules in this case) using mesoparticles and the thermal role of the intramolecular degrees of freedom (DoFs) are described implicitly using their specific heat. We focus...