|Title||Springer Series in Materials ScienceMolecular Dynamics Simulations of Disordered MaterialsMolecular Modeling of Glassy Surfaces|
|Year of Publication||2015|
|Authors||Ori G, Massobrio C, Bouzid A., Coasne BA|
|Series Editor||Massobrio C, Du J, Bernasconi M, Salmon PS|
|Number of Pages||345 - 365|
|Publisher||Springer International Publishing|
Progress in computational materials science has allowed the development of realistic models for a wide range of materials including both crystalline and glassy solids. In recent years, with the growing interest in nanoparticles and porous materials, more attention has been devoted to the design of realistic models of glassy surfaces and finely divided materials. The structural disorder in glassy surfaces, however, poses a major challenge which consists of describing such surfaces using computer simulations. In this paper, we show how atomic-scale simulations can be used to develop and investigate the properties of glassy surfaces. We illustrate how both first principles calculations and classical molecular mechanics can be used to follow the trajectory at finite temperature of these systems, and obtain statistical thermodynamic averages to compare against available experiments. Both glassy oxide (silica) and non-oxide (chalcogenide) surfaces are considered.