Force field model and molecular dynamics simulation of polyynes

Article ID	Journal	Published Year	Pages	File Type
5394552	Computational and Theoretical Chemistry	2012	5 Pages	PDF

Abstract

âº The interactions of 420 configurations of polyynes were calculated. âº The molecular force field model for polyynes was developed. âº The force field model was compared with the MP2 potentials. âº Force field model was applied to MD simulation of polyyne-methanol mixture. âº Our results were consistent with literatures.

Keywords

Molecular dynamics simulation Polyyne

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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Force field model and molecular dynamics simulation of polyynes

Authors

Liqing Xie, Liuming Yan, Chao Sun, Xinluo Zhao,