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缩聚反应是一类重要的高分子合成方法。其中最简单的反应为线型缩聚体系,它可分为两类,分别是含有两个可缩合的官能团的单体或单体对进行的相互缩合的体系。Flory在上世纪四十年代采用统计方法对该缩聚体系做过系统的理论研究,并在官能团等活性的假定下提出了著名的Flory分布函数,由此揭示了反应体系中数均聚合度xn、重均聚合度xw、不同聚合度分子的分布情况与反应程度p的关系。本文利用计算机模拟的方法,同样在官能团等活性的假定下模拟了线性缩聚反应的全反应过程,所得到的结果与用统计方法所得到的结果完全一致。本方法是对整个真实反应过程的直观模拟,对研究相似的以逐步聚合反应机理进行的反应具有普适性,并具有可拓展到模拟更真实的粘性聚合体系以及研究反应动力学的潜力。
Polycondensation reaction is an important class of polymer synthesis. One of the simplest reactions is a linear polycondensation system, which can be divided into two types, namely, a system of condensation of monomers or monomer pairs containing two condensable functional groups. Flory in the forties of last century using statistical methods to do a systematic theoretical study of the polycondensation system, and functional groups such as the activity under the assumption of the famous Flory distribution function, which reveals the number average polymerization degree xn reaction system, The weight average degree of polymerization xw, the distribution of different degree of polymerization of the molecular relationship with the degree of reaction p. In this paper, we simulate the whole reaction process of linear polycondensation reaction under the assumption of activity such as functional groups by computer simulation. The results obtained are in good agreement with those obtained by statistical methods. This method is an intuitive simulation of the whole real reaction process. It has universal applicability to researches on a gradual polymerization reaction mechanism, and has the potential to be extended to more realistic viscous polymerization systems and to study reaction kinetics.