Atomistic molecular simulations for engineering applications


Jadran Vrabec
Technical University Berlin, Germany


Molecular modeling and simulation has a sound physical basis and is a versatile approach to numerous challenges in chemical and energy engineering. It relies on models for the molecular interactions which, once they are parameterized, contain the complete thermodynamic behavior of the considered material. This goes far beyond classical models, such as equations of state which describe e.g. thermal and caloric properties of bulk phases only. Molecular models also contain information on transport properties, the behavior of matter at interfaces, in pores, during phase change processes and under many other conditions. Moreover, the spatial and temporal resolution of simulation is typically many orders of magnitude better than in case of experimental approaches, while similar accuracies can often be reached. The crucial ingredients are molecular models, which nowadays often rely on quantum chemical ab initio data, computational tools that embody simulation methods and computing power. A series of engineering applications is presented.