Automatisierte und optimierte Berechnung von Kraftfeldparametern

Molecular methods in the modeling of fluids based on empirical force fields allow for the simulation of intricate engineering problems. The quality and predictive power of these methods crucially depend on the quality of the force field. The necessary force field parameter fits, usually by using experimental liquid-vapor equilibrium data, are up to now not done on a rigorous mathematical basis.

In a joint project between the group of Prof. Hasse from the engineering department of the university of Kaiserslautern (LTD) and the Optimization department at the ITWM (OPT) under the hood of the Center for Mathematical and Computational Modelling (CM)² we will establish a semi-automatic process for the force field parameter identification. The LTD will contribute to this project by using their experience in molecular modelling and their expertise in force field constructions. OPT will reformulate the parameter identification as an appropriate multi criteria optimization model and will set up a decision support system for the solutions of this model. This way, the force field parameterisation will be rigorously put on mathematical foundations.