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为了便于对复杂体系,诸如网络聚合物和大分子聚集体的形成过程以及微观结构进行系统研究,能够发生化学反应形成新的具有确定拓扑结构的分子模拟方法起着非常重要的作用。本工作在分子动力学方法中引入摩斯势,并且对粒子间非键排斥作用参数进行优化,成功实现了对反应基团之间饱和官能数的调控。对模型体系的分析表明,反应基团之间的键合符合动态交联过程,并且键合作用势对体系粒子分布没有明显影响。利用该方法设定最大官能数为2对小分子单体进行聚合反应的模拟,反应生成寡聚物的数均聚合度和反应程度符合线型缩聚反应的关系。在短链分子的末端加上这些反应性基团,并通过参数调控设定其最大官能数为4,通过分子动力学模拟即可以使短链分子相互键连形成复杂的聚合物随机网络结构,网络的形成过程仍然符合凝胶化的平均场理论。
In order to facilitate the systematic study of the formation of complex systems, such as network polymers and macromolecules, as well as the microstructure, it is very important to be able to react chemically to form a new molecular simulation method with a defined topology. This work introduces the Morse potential in the molecular dynamics method, and optimizes the parameters of the non-bond repulsion between the particles, and successfully regulates the number of saturated functional groups between the reactive groups. The analysis of the model system shows that the bonding between the reactive groups conforms to the dynamic crosslinking process, and the bonding potential has no obvious effect on the particle distribution of the system. The method was used to set the maximum number of functionalities of 2 for the polymerization of small molecules. The number average polymerization degree and reaction extent of the oligomers reacted with linear polycondensation. These reactive groups are added to the ends of short-chain molecules and set their maximum number of functionalities to 4 by parameter regulation. By molecular dynamics simulation, short-chain molecules can be connected with each other to form a complex random polymer network structure, The formation of the network is still in line with the gelatinized mean field theory.