非金属矿
非金屬礦
비금속광
NON-METALLIC MINES
2015年
3期
30-33
,共4页
王睿%阳红军%吴选军%蔡卫权
王睿%暘紅軍%吳選軍%蔡衛權
왕예%양홍군%오선군%채위권
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
聚乙烯醇%矇脫石%納米複閤材料%分子動力學%耗散粒子動力學
취을희순%몽탈석%납미복합재료%분자동역학%모산입자동역학
polyvinylalcohol%montmorillonite%nanocomposite%molecular dynamics%dissipative particle dynamics
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。
採用分子動力學（MD）和耗散粒子動力學（DPD）方法對聚乙烯醇（PVA）/矇脫石（MMT）納米複閤材料進行多呎度模擬，通過一定的映射規則由MD模擬所得含不同聚閤度（DP）的PVA複雜體繫界麵結閤能數據計算DPD模擬所需相互排斥作用參數。併對相同組成下的水溶劑化PVA/MMT納米複閤材料分彆進行NPT繫綜MD模擬和介觀DPD模擬，髮現不同呎度模擬方法所得最終平衡構象分佈規律一緻。
채용분자동역학（MD）화모산입자동역학（DPD）방법대취을희순（PVA）/몽탈석（MMT）납미복합재료진행다척도모의，통과일정적영사규칙유MD모의소득함불동취합도（DP）적PVA복잡체계계면결합능수거계산DPD모의소수상호배척작용삼수。병대상동조성하적수용제화PVA/MMT납미복합재료분별진행NPT계종MD모의화개관DPD모의，발현불동척도모의방법소득최종평형구상분포규률일치。
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.
