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Modeling of the particle size distribution in emulsion polymerization

机译：乳液聚合中粒度分布的建模

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A mathematical model to predict the evolution of the latex particle size distribution in an emulsion polymerization reactor was developed. The mathematical framework is based on the population balance approach. It is general in framework, readily expandable to incorporate the physiochemical phenomena of interest to the reacting system of interest. The model includes such mechanistic details as (1) particle generation from radicals entering micelles; (2) particle size dependence of the radical entry mechanism; (3) coupling of the radical concentration in the aqueous phase and the particle phase; (4) determination of the particle phase radical concentration by radical entry into, exit from, and termination inside the particle; and (5) thermodynamic equilibrium between the monomer concentration in the aqueous phase and the particle phase. The model was solved efficiently with orthogonal collocation. Dynamic simulations were compared with experimental data taken from the literature for the emulsion polymerization of styrene (monomer), potassium persulfate (initiator), and sodium dodecyl sulfate (emulsifier). The variables considered were the total number of particles formed, duration of the nucleation period, conversion at the end of the nucleation period, variation of the monomer volume fraction in the particles with time, and conversion-time curves for different monomer, initiator, and emulsifier concentrations. Close agreement was found between the simulations and the experimental data. (C) 2008 Wiley Periodicals, Inc.
机译：建立了预测乳液聚合反应器中胶乳粒径分布演变的数学模型。数学框架基于人口平衡方法。这是一般性的，易于扩展以将感兴趣的物理化学现象结合到感兴趣的反应系统中。该模型包括以下机制细节：（1）自由基进入胶束产生粒子; （2）自由基进入机理的粒度依赖性; （3）水相和粒子相中自由基浓度的耦合; （4）通过自由基进入，离开和终止于颗粒内部来确定颗粒相的自由基浓度; （5）水相和颗粒相中单体浓度之间的热力学平衡。通过正交搭配有效地解决了该模型。将动态模拟与从文献中获得的苯乙烯（单体），过硫酸钾（引发剂）和十二烷基硫酸钠（乳化剂）乳液聚合的实验数据进行比较。考虑的变量是形成的粒子总数，成核周期的持续时间，成核周期结束时的转化率，粒子中单体体积分数随时间的变化以及不同单体，引发剂和溶剂的转化时间曲线乳化剂浓度。在模拟和实验数据之间发现了紧密的一致性。 （C）2008 Wiley期刊公司

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