聚乙烯醇/蒙脱石纳米复合材料的多尺度模拟

摘要

采用分子动力学（MD）和耗散粒子动力学（DPD）方法对聚乙烯醇（PVA）/蒙脱石（MMT）纳米复合材料进行多尺度模拟，通过一定的映射规则由MD模拟所得含不同聚合度（DP）的PVA复杂体系界面结合能数据计算DPD模拟所需相互排斥作用参数。并对相同组成下的水溶剂化PVA/MMT纳米复合材料分别进行NPT系综MD模拟和介观DPD模拟，发现不同尺度模拟方法所得最终平衡构象分布规律一致。%Multi-scale simulations of polyvinyl alcohol (PVA)/montmorillonite (MMT) nanocomposites were performed using the methods of molecular dynamics (MD) and dissipative particle dynamics (DPD). First, the interfacial binding energies of PVA/MMT nanocomposites were calculated with MD using the force ifeld of mPCFF. The bead-bead interaction parameters of the complex systems, which consist of PVA for various degrees of polymerization (DP), were rescaled from MD simulation by a mapping rule. At the same time, MD simulation with NPT ensemble and mesoscopic DPD simulation for the same composition of water-solvated PVA/MMT nanocomposites were performed. It is found that the final distributions of equilibrium conformations from one simulation method are agreement with those from the other one simulation method.