论文部分内容阅读
用动态 Monte Carlo 方法和键长涨落模型相结合分别对自由基聚合、离子聚合动力学过程进行了计算机模拟, 在三维空间中统计了转化率、聚合度、分子量的数量和重量分布, 并将模拟结果和理论预测进行了对比分析, 同时得到不同浓度下均方回转半径与平均链长的标度关系,说明三维空间中标度指数与浓度的相关性. 还初步考察了扩散对反应体系分子量的影响. 说明动态 Monte Carlo 方法用于研究连锁聚合反应动力学过程是有效的, 而且能够同时得到经典的聚合反应 Monte Carlo 模拟方法所难以得到的链构象、分子扩散等空间相关的信息.
Dynamic Monte Carlo method and bond length fluctuation model were used to simulate the dynamics of free radical polymerization and ion polymerization respectively. The conversion, polymerization degree, molecular weight and weight distribution were calculated in three-dimensional space. The simulation results and the theoretical prediction are compared and analyzed, and the scaling relationship between mean square radius of gyration and average chain length under different concentrations is obtained, indicating the correlation between the index and the concentration in three-dimensional space.The effects of diffusion on the molecular weight of the reaction system The results show that the dynamic Monte Carlo method is effective for studying the kinetics of the chain polymerization reaction and can simultaneously obtain the space-related information such as the chain conformation and molecular diffusion which are difficult to be obtained by the classical Monte Carlo simulation.