Step-Growth Polymerized Systems of Type “A1+A2+A3”: A Method to Calculate the Bivariate (Molecular Size) × (Path Length) Distribution,Macromolecular Theory and Simulations

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Step-Growth Polymerized Systems of Type “A1+A2+A3”: A Method to Calculate the Bivariate (Molecular Size) × (Path Length) Distribution
Macromolecular Theory and Simulations ( IF 1.8 ) Pub Date : 2021-03-27 , DOI: 10.1002/mats.202000082
Leo Thomas Hillegers, ₁ , Johan J. M. Slot ₂

Affiliation

Step-growth polymerizing systems of type “A1+A2+A3” are considered. The monomers bear one (A1), two (A2), or three (A3) identical reactive sites. In the reactor vessel, at a given degree of conversion, a wide range of polymeric molecules has formed, differing in both molecular size and in branching structure, determined by the laws of probability. In a slice of the molecular size distribution, all polymeric molecules have the same size (i.e., are built up by the same number of monomeric units), but differ in number and position of branching points (A3's). A method is presented to calculate the path length distribution for each such slice. Here, path length is the number of chemical bonds in the path connecting two monomeric units in the molecule. The shape and moments of this distribution may help rheologists and polymer manufacturers in improving the properties of their products. The system “A1+A2+A3” is the most simple representative of the more general step-growth polymerizing systems of type “Afi,” and of type “AfiBgi.” Extension of this calculation method to these for the chemical industry more relevant systems is intended.

中文翻译：

“A1+A2+A3”型逐步增长聚合系统：一种计算双变量（分子大小）×（路径长度）分布的方法

考虑了“A1+A2+A3”类型的逐步增长聚合系统。单体带有一个 (A1)、两个 (A2) 或三个 (A3) 相同的反应位点。在反应器容器中，在给定的转化度下，形成了多种聚合物分子，它们在分子大小和支化结构上都不同，这由概率定律决定。在分子大小分布的一个片段中，所有聚合物分子都具有相同的大小（即由相同数量的单体单元构成），但支化点 (A3's) 的数量和位置不同。提出了一种计算每个此类切片的路径长度分布的方法。此处，路径长度是连接分子中两个单体单元的路径中的化学键数。这种分布的形状和力矩可以帮助流变学家和聚合物制造商改善其产品的性能。系统“A1+A2+A3”是“Afi”类型和“AfiBgi”类型的更通用逐步增长聚合系统的最简单代表。打算将此计算方法扩展到这些与化学工业更相关的系统。

更新日期：2021-03-27

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