[P2-62] Molecular Dynamics of Inorganic and Organic Interfaces with Force-Field Parameters Based on DFT Simulations
Nanocomposites are important in the engineering field. However, the controlling of the properties of interfaces between inorganic solid fillers and organic molecules is one of the key issues. We have investigated the interaction between solids and polymers with a combination of Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations. DFT is a reliable method for calculating potential energy surface (PES). The force field parameters for MD simulations were determined by using our scheme for interfacial systems based on the DFT simulation. Then the scheme was applied to a solid-polymer interface. Utilizing the determined coarse-grained and full-atomistic force field parameters, the MD simulations were conducted. In this study, we utilized SIESTA for the QM simulation and J-OCTA for the system modeling and the MD simulation.