【作者】 方沁华；

【导师】 汪文川；

【作者基本信息】 北京化工大学 ， 化学工程， 2005， 硕士

【摘要】 本论文包括两个方面:一是水化镁基蒙脱石的分子动力学模拟;二是二甲基亚砜(DMSO)有机化高岭石的分子动力学模拟。 蒙脱石和高岭石是具有层状结构的硅酸盐材料。聚合物/层状硅酸盐(Polymer/Layered Silicate, PLS)纳米复合材料(Nanocomposite)是非常重要的一类复合材料,它已经成为当今聚合物材料基础研究和开发应用的热点。蒙脱石和高岭石是制备这种聚合物常用的材料。制备这种聚合物时必须对它们进行有机化,以得到层间距较大的有机化硅酸盐材料,使得聚合物分子容易进入硅酸盐层间,而形成复合物。所以有必要从分子水平的角度研究蒙脱石和高岭石层间的结构和动力学性质。 由于本组在这方面刚刚起步,本文对相对比较基础的水、镁离子和蒙脱石体系、DMSO与高岭石体系以及水、DMSO和高岭石体系进行了分子模拟研究。 对水、镁离子和蒙脱石体系,模拟计算在300K时,蒙脱石层间水和镁离子的结构和动力学性质以及温度对水在层间扩散的影响。结更多还原

【Abstract】 This thesis contains two parts. The first part is the molecular dynamics simulation of Magnesium-Montmorillonite hydrates. The second part investingates the intercalation of DMSO in kaolinite with molecular dynamics simulation.Montmorillonite and kaolinite are layered silicate materials. Polymer/Layered Silicate (PLS) is one of important nanocomposites. It has become the emphases of polymer basic research and application. Montmorillonite and kaolinite are often used to prepare PLS nanocomposite. In order to obtain PLS materials, we must intercalate some suitable organics into interlayer space of them and make them have a bigger basic distance, which will make polymer molecules intercalate into interlayer space easily and come into being nanocomposites. Therefore, it is necessary to research the structure and dynamicsproperties of interlayer of montmorillonite and kaolinite from molecular level.We have done three basic systems, such as water magnesium Montmorillonite system, DMSO kaolinite system and water DMSO kaolinite system with molecular dynamics simulation, because our group has not some research foundation about this topic.Molecular dynamics simulation of water, magnesium and Montmorillonite system was performed at T=300K in order to elucidate the structure and dynamics properties of interlayer water molecules and magnesium ions. We also had discussed the relation of temperature and self-diffusion coefficients of interlayer water in Montmorillonite. The simulation results show that the confined magnesium cations form one layer, however, the water molecules are divided into two layers in the Montmorillonite and the water molecules at different distribution sites are in dynamics equilibrium. The self-diffusion coefficient of water in the X-Y direction increases with the increase of temperature. When the temperature reaches above 600K, similar to the supercritical water, the hydrogen bonds between the interlayer water molecules are broken up, and diffusion coefficient reaches a maximum.Molecular dynamics simulation of DMSO and kaolinite system was performed at T=300K in order to elucidate the relation between quantity of DMSO molecule and basal distance of system. The results indicate that更多还原