I describe a set of computational experiments using molecular dynamics simulations, showing that the interface between two solid materials can be described as an autonomous thermodynamical system. By making use of the Gibbs description for such an interface, I discuss a robust nonequilibrium thermodynamics theoretical framework providing information about its corresponding thermal boundary resistance. In particular, I show that the termal resistance of a junction between two pure solid materials can be regarded as an interface property, depending solely on the interface temperature.
We report the results of molecular dynamics simulations and theoretical calculations concerning various dynamical arrest transitions in a model system consisting in N (soft core) rigid spheres interacting through a truncated dipole–dipole potential.
Molecular dynamics simulations were used to simulate the molecular conformation and interaction between hosts and guests. This work provides a new concept for the study of molecular packing for the investigation of the luminescence mechanism.
Thermal boundary resistance predictions with non-equilibrium Green's function and molecular dynamics simulations