Scholarlink

Abstract <p>The prediction of structural glass transition temperatures (<i>T</i><sub>g</sub>) of organic homopolymers is considered using the increment method and the quantitative structure–property relationship (QSPR) model based on the random forest algorithm. The increment method enables the calculation of the polymer glass transition temperature based on the monomer link structure: <i>T</i><sub>g</sub>&#xa0;=&#xa0;<i>A</i>/(<i>B</i>&#xa0;+&#xa0;<i>C</i>). The QSPR model demonstrates the accuracy of predicting <i>T</i><sub>g</sub> through parameters <i>A</i>, <i>B</i>, and <i>C</i> - <i>R</i><sup>2</sup>&#xa0;=&#xa0;0.85. To interpret the physical meaning of <i>A</i>, <i>B</i>, and <i>C</i> parameters their correlation with quantum chemical descriptors is analyzed. <i>A</i> characterizes the Van der Waals volume of the repeating link of the organic homopolymer and weak intermolecular interactions. <i>B</i> shows a significant correlation with the electronic properties of monomer links of polymers, which indicates its relationship with both weak and strong intermolecular interactions. <i>C</i> characterizes the molecular packing coefficient and demonstrates the inverse dependence on the <i>B</i> parameter.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Interpretation of the Structure–Glass Transition Temperature Relationship for Organic Homopolymers with the Use of Increment, Random Forest, and Density Functional Theory Methods

  • 期刊论文

  • 发表日期：

    2025年5月1日

查看全文
  • N. V. Ulitin,
  • G. R. Shadrina,
  • V. I. Anisimova,
  • I. S. Rodionov,
  • A. A. Baldinov,
  • Ya. L. Lyulinskaya,
  • K. A. Tereshchenko,
  • D. A. Shiyan

摘要

Abstract

The prediction of structural glass transition temperatures (Tg) of organic homopolymers is considered using the increment method and the quantitative structure–property relationship (QSPR) model based on the random forest algorithm. The increment method enables the calculation of the polymer glass transition temperature based on the monomer link structure: Tg = A/(B + C). The QSPR model demonstrates the accuracy of predicting Tg through parameters A, B, and C - R2 = 0.85. To interpret the physical meaning of A, B, and C parameters their correlation with quantum chemical descriptors is analyzed. A characterizes the Van der Waals volume of the repeating link of the organic homopolymer and weak intermolecular interactions. B shows a significant correlation with the electronic properties of monomer links of polymers, which indicates its relationship with both weak and strong intermolecular interactions. C characterizes the molecular packing coefficient and demonstrates the inverse dependence on the B parameter.