Molecular Dynamics – 1 ECTS

Detail: This lesson is designed to introduce Molecular dynamics as a technique for computer simulation of complex systems, modeled at the atomic level. Molecular dynamics simulation is a versatile, discrete modeling technique which can provide a powerful tool for the analysis of nanoscale thermal phenomena.

On the basis of the determination of the velocities and potential energies of molecules, this method tackles the thermal energy transport problem as a dynamic problem. At the end two examples of Molecular dynamics study are presented, non-reactive MD on phase change materials and reactive MD on thermochemical materials for compact heat storage.