The structural and energetic properties are important points to understand physics of the composites. Molecular dynamics (MD) simulation is a powerful tool to investigate such system, however, force-field (FF) parameter set appropriate to the interfacial system is not always accessible. One approach to determine FF parameter is to optimize the parameters so that the potential surfaces calculated in FF and density functional theory (DFT) simulation coincide.
We have developed a tool to determine FF parameters for interfacial system, and all-atom (AA) or coarse-grained (CG) force-field parameter for inorganic and organic polymer systems are obtained. We have utilized SIESTA and J-0CTA for DFT and MD simulations respectively. Characteristics of polymer chain near the interface will be discussed.
See more of this Group/Topical: Computational Molecular Science and Engineering Forum