Development of models and methods for the molecular simulation of large systems and molecules

摘要

The most important factor for quantitative results in molecular dynamicssimulation are well developed force fields and models. In the present work, thedevelopment of new models and the usage of force fields from the literature inlarge systems are presented. Both tasks lead to time consuming simulations thatrequire massively parallel high performance computing. In the present work, newmodels for carbon dioxide and cyclohexanolare discussed and a new method forthe model development is introduced. Force fields and models for the simulationof PNIPAAm hydrogel in pure water and sodium chloride solution are tested andverified and applied to the simulation of nucleation processes.