Molecular Dynamics of Inorganic and Organic Interfaces, Parametrization Based on Quantum Mechanical Simulation

 Interface between inorganic and organic materials is a key factor in nanocomposites. The structural and energetic properties are important points to understand physics of the composites. The molecular dynamics (MD) is powerful tool to simulate and analyze such system, however, the force-field (FF) parameter set appropriate to the interfacial system is not always accessible. One approach to obtain FF parameter set is to determine the parameters so that the potential surfaces calculated in FF and quantum mechanical (QM) simulation coincide.  We perform a hierarchical simulation of QM, full atomistic (FA) MD, and coarse grained (CG) MD. The FF parameter sets for the nonbonding interaction in the FA and the CG models are constructed from the QM simulation result. That for bonding interaction in the CG model is constructed from the FA MD simulation result. In this study, we utilize SIESTA for the QM simulation and J-OCTA for the system modeling and the MD simulation. We will provide some examples of the MD simulations with QM based FF parameters.