聚乙烯醇/蒙脱石纳米复合材料的多尺度模拟  

Multi-scale Simulation of Polyvinylalcohol/Montmorillonite Nanocomposites

作　　者：王睿[1] 阳红军 吴选军[1] 蔡卫权[1] 

机构地区：[1]武汉理工大学化学化工与生命科学学院,湖北武汉430070

出　　处：《非金属矿》2015年第3期30-33,共4页Non-Metallic Mines

基　　金：国家自然科学基金(51272201);湖北省自然科学基金(2013CFB344);中央高校基本科研业务费专项资金(201410497039)

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 field 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.

关 键 词：聚乙烯醇 蒙脱石 纳米复合材料 分子动力学 耗散粒子动力学 

分 类 号：TB332[一般工业技术—材料科学与工程] TD985[矿业工程—选矿]