Programming for the prediction of physico-chemical properties of polymer

预测聚合物物理化学性质的编程

基本信息

批准号：
03555172
负责人：
IMAMURA Akira
金额：
$ 5.12万
依托单位：
HIROSHIMA UNIVERSITY
依托单位国家：
日本
项目类别：
Grant-in-Aid for Developmental Scientific Research (B)
财政年份：
1991
资助国家：
日本
起止时间：
1991 至 1993
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-03555172/
关键词：
Cluster S-SCF method Physical properties of molecule in the crystal Piezoelectricity Elongation method MOPAC Local density of states Hopping of electrons Elongation 非周期性高分子 MNDO AM1 PM3 ポリペプチド系タンパク質モデル分子 frozen軌道 active軌道

项目摘要

In order to predict physico - chemical properteis of polymers theoretically, two types of approaches have been proceedid. One of them is the approach form cluster calculations. In this cluster calculations, we developed what we called S - SCF method, by which we can predict the molecular structure in the crystal, and also the change in the dipolemoment at high pressure. The latter calculation is intimately connected with piezo - electricity.Another approach is the calculation of the electronic structure of aperiodic polymers by using the elongation method, which has been developed in our group. The elongation method is mimic to the polymerization reaction. That is, the electronic structure of aperiodic polymers is theoretically synthesized by adding a monomer to an oligomer. By this elongation method, we can obtained the electronic structure of aperiodic polymers with various length without increasing computation time. In the present, we are constructing the program package in which the elongation method is combined with various levels of molecular orbital method such as extended Huckel, CNDO/2 and MOPAC program which includes MNDO, PM3, and AM1. By using this program package, we can calculate the local density of states for aperiodic polymers, and can predict the hopping site between two polyacetylene chains. This shed light on the mechanism of electron conduction in guasi - one - dimensional conductor.

为了在理论上预测聚合物的化学特性，已经进行了两种类型的方法。其中之一是方法形式的群集计算。在此群集计算中，我们开发了所谓的S -SCF方法，通过该方法可以预测晶体中的分子结构，以及在高压下二倍体体的变化。后者的计算与压电 - 电力密切相关。另一个方法是使用延伸方法计算Aperiodic聚合物的电子结构，该方法是在我们组中开发的。伸长方法与聚合反应模仿。也就是说，在理论上，通过在低聚物中添加单体，可以合成多个神经聚合物的电子结构。通过这种伸长方法，我们可以在不增加计算时间的情况下获得具有不同长度的Aperiodic聚合物的电子结构。目前，我们正在构建程序包，其中伸长方法与各种级别的分子轨道方法（例如扩展的Huckel，CNDO/2和MOPAC程序）结合使用，其中包括MNDO，PM3和AM1。通过使用此程序套件，我们可以计算出一个aperiodic聚合物的局部密度，并可以预测两个聚乙炔链之间的跳跃位点。这种阐明了瓜索中电子传导机理 - 一个维导体。