Optimization in polymer design using connectivity indices
Optimization in polymer design using connectivity indices
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DOI：
10.1021/ie980682n
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发表时间：
1999-05-01
影响因子：
4.2
通讯作者：
Maranas, CD
中科院分区：
文献类型：
--
作者：
Camarda, KV;Maranas, CD
这项工作致力于通过使用拓扑指数来设计具有最佳宏观性能水平的聚合物。具体地说，在优化研究中首次将两个零阶和两个一阶连接性指数用作结构-性质关联的描述符。基于这些描述符，提出了一组新的热容、结合能、玻璃化转变温度、折射率和介电常数的关联式。这些相关性被合并到一个优化框架中。所提出的数学描述，利用了基本基团的概念，充分考虑了分子的互连性。当非凸项在公式中适当地重铸为凸不等式时，得到了凸混合整数非线性(MINLP)表示。三个实例问题突出了所提出的分子描述、结构-性质关联、凸MINLP优化公式和求解技术。
This work addresses the design of polymers with optimal levels of macroscopic properties through the use of topological indices. Specifically, two zeroth-order and two first-order connectivity indices are for the first time employed as descriptors in structure-property correlations in an optimization study. Based on these descriptors, a set of new correlations for heat capacity, cohesive energy, glass transition temperature, refractive index, and dielectric constant are proposed. These correlations are incorporated into an optimization framework. The proposed mathematical description, utilizing the concept of a basic group, accounts fully for molecular interconnectivity. When the nonconvex terms are appropriately recast in the formulation as convex inequalities, a convex mixed-integer nonlinear (MINLP) representation is obtained. Three example problems highlight the proposed molecular description, structure-property correlations, convex MINLP optimization formulation, and solution technique.