Conformational transitions in polycyclic molecules C13H9 and C14H10

被引：2

作者：

Melker, AI ^{[1
]}

Kornilov, DA ^{[1
]}

Vorobyeva, TV ^{[1
]}

Ivanov, A ^{[1
]}

机构：

[1] St Petersburg State Polytech Univ, Dept Met Phys & Comp Technol, St Petersburg 195251, Russia

来源：

SEVENTH INTERNATIONAL WORKSHOP ON NONDESTRUCTIVE TESTING AND COMPUTER SIMULATIONS IN SCIENCE AND ENGINEERING | 2004年 / 5400卷

关键词：

conformational transition; hydrocarbon polycyclic molecule;

D O I：

10.1117/12.555443

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

In this contribution we report on a study of structure changes of polycyclic molecules C13H9 and C14H10 in the temperature range from 100 to 1400 K. We have used a new molecular dynamics with charges at bonds and have studied time dependence of interatomic distances at these temperatures. It was fount that the interatomic distances can serve as a criterion for conformation transitions between different conformations. Explanation is based on the theory of stability and the theory of parametric resonance.

引用

页码：138 / 159

页数：22

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