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Monte Carlo simulation of the dispersion polymerization of styrene

机译：蒙特卡罗模拟苯乙烯的分散聚合

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摘要

The Monte Carlo kinetic simulation method was performed to simulate the entire process of the dispersion polymerization of styrene stabilized by polyvinyl pyrrolidone (PVP) in ethanol. The equilibrium distributions of each component between the continuous phase and the particle phase were calculated by a thermodynamic model. In order to calculate the time course of the concentration of different species in each phase a kinetic model was proposed for the mechanism of dispersion polymerization which took into account the reactions both in the ethanol phase and particles. The role of the stabilizer and aggregation by Brownian diffusion and aggregation by the shear stress of the fluid was quantified for simulating the time course of particle concentration and particle size. The simulation results indicated that aggregation due to Brownian diffusion was the dominant mechanism of aggregation in dispersion polymerization. The effect of monomer concentration was investigated on the particle formation stage by simulating the monomer conversion, particle diameter and particle concentration. Subsequently, the particle growth stage was simulated after sufficient stabilizer was absorbed on the particle surface. The Monte Carlo simulation results for the monomer conversion, particle diameter and particle concentration were in agreement with experimental data.
机译：进行蒙特卡洛模拟动力学方法模拟苯乙烯通过在乙醇中的聚乙烯基吡咯烷酮（PVP）稳定的分散体聚合反应的整个过程。连续相和颗粒相之间的各成分的平衡分布通过热力学模型来计算。为了计算在每个阶段中不同物质的浓度的时间过程动力学模型提出了其中考虑到反应无论是在乙醇相和颗粒分散聚合的机理。稳定剂和聚合通过由流体的剪切应力布朗扩散和聚集的作用用于模拟颗粒浓度和粒径的时间过程进行定量。仿真结果表明，聚合由于布朗扩散是聚集在分散聚合的主要机制。单体浓度的作用是通过模拟单体转化率，粒径和浓度在颗粒形成阶段调查。随后，充分稳定剂在颗粒表面上吸收后的粒子生长阶段进行了模拟。蒙特卡罗仿真结果为单体转化率，粒径和粒子浓度与实验数据一致。

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  • 来源
    《RSC Advances》 |2016年第54期|共12页
  • 作者

    Mahjub Alireza;

  • 作者单位

    Amirkabir Univ Technol Dept Polymer Engn &

    Color Technol POB 158754413 Tehran Iran;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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