SkaSim - Scalable HPC software for simulations in the chemical industry

With using force field based molecular dynamic simulations it is possible to open up the field of modelling to the engineering sciences for the first time. Based on molecular interactions techniqual systems can now be reliably analysed. For sure the molecular simulation will also have a great impact on industrial development and resource efficiency. Chemical companies will be able to make use of simulations to solve engineering problems efficiently and therefore to replace experiments. To achieve this, it is necessary to reach accuracies comparable to high-level experiments. This requires optimised molecular models as well as overall efficiency. This means coordinated development of models, simulation methods and software.  This goal of this project is to investigate highly parallel molecular dynamics and new methods for highly parallel mathematic optimisation. Special focus will be put on: the prediction of specific properties for pure substances the behaviour of mixed fluid phases the study of nano scaled processes the development of new methods in the field of fluid phase lines and nucleation in reacting systems