Molecular dynamics simulation of carbon disulphide with a Gaussian correction

详细信息    查看全文

• 作者：Zygmunt Trumpakaj ; Bogumił B.J. Linde ; ^{fizbl@ug.edu.pl}
• 关键词：Molecular dynamics simulations ; Carbon disulphide ; Electrostatic interactions ; Gaussian correction
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1130
• 期：Complete
• 页码：909-913
• 全文大小：961 K
• 卷排序：1130

文摘

Molecular Dynamics (MD) simulations of liquid carbon disulphide (CS2) were performed. It was used an expa-6 potential with a Gaussian correction plus electrostatic interactions. There were corrected the modification of the curvature of the potential. There were compared the results of the MD simulation with experimental data.