Meso-scale Coarse-Grained simulations

A realistic description of molecular solids is the starting point for the calculation of reliable physical observables. There is a trade-off between the level of description and the time and spatial scales accessible by a given simulation protocol. Here we use a coarse-grained model yielding an accurate molecular description of intra- molecular interactions. MD simulations are carried out with a modified version of the open-source program LAMMPS. A simulation protocol has been developed to simulate the formation of amorphous bulk structures and thin-films from wet deposition. Mesoscopic samples offer a better representation of amorphous materials and a realistic description ofdefects and traps. The conversion between CG and atomistic representations allow the use of other tools for the calculation of transport properties. Output: Coarse-Grained and atomistic morphologies