Monte Carlo模拟在丁二烯/苯乙烯乳液聚合中的应用研究

以概率论中的大数法则和中心极限定理为基础,通过对成核阶段条件的简化,建立了丁二烯/苯乙烯乳液聚合成核阶段的Monte Carlo模型,模拟考察了乳化剂、引发剂浓度对丁苯乳液聚合反应速率的影响,对丁苯乳聚成核阶段模拟结果进行回归表明,乳胶粒数目N p与乳化剂浓度[S]和引发剂浓度[I]的关系为：N p=k[S]0.606 2[I]0.405 5,与Smith-Ewart经典理论相吻合。改善乳液聚合生成的乳胶粒径分布以及乳胶粒数目是提高乳液聚合中单体转化率最为有效的方法。模拟计算结果表明,将单体转化率从62%提高到70%,引发剂浓度的增加量应在12.90%~34.89%（摩尔分数）之间,乳化剂浓度的增加量应在12.6%~22.16%（摩尔分数）之间。与实验结果进行对比,数据吻合,验证了模拟计算的可靠性和有效性。

Research of emulsion polymerization for styrene/butadiene by computer simulation technique

A Monte Carlo model of the nucleation stage in emulsion polymerization of Styrene-Butadiene-Rubber（SBR）was established according to the law of large number and central limit theorem in probability theory.The influences of emulsifier and initiator concentration on the reaction rate were simulated in emulsion polymerization for styrene/butadiene.The simulation results showed that the relationship of the number of latex particle（Np）,emulsifier concentration[S]and initiator concentration[I]is to Np=k[S]0.606 2[I]0.405 5,what agrees well with the Smith-Ewart theory.Increasing the monomer conversion rate needs to improve emulsion polymerized latex particle size distribution and particle number.If only change the original formula of emulsifier and initiator,polymerized monomer conversion rate was increased from 62% to 70%,the results of the simulation result indicated that the amount of initiator should be increased between12.9%~34.89%,the amount of emulsifier should be increased between 12.6%~22.16%.The data tallied with the results of experiments by contrasted that validate the availability of computer simulation technique.