Molecular Dynamics Simulation of Mechanical Properties and Surface Interaction for Nitrate Plasticizer

Acta Chimica Sinica ›› 2008, Vol. 66 ›› Issue (8): 874-878. Previous Articles Next Articles

Original Articles

硝酸酯增塑剂力学性能和界面相互作用的分子动力学模拟

夏露¹,2，肖继军²，樊建芬¹，朱伟²，肖鹤鸣*^,2

(¹苏州大学化学化工学院苏州 215123)
(²南京理工大学化工学院分子与材料计算研究所南京 210094)

投稿日期:2007-08-01 修回日期:2007-11-11 发布日期:2008-04-28
通讯作者: 肖鹤鸣

Molecular Dynamics Simulation of Mechanical Properties and Surface Interaction for Nitrate Plasticizer

XIA Lu¹,2 XIAO Ji-Jun² FAN Jian-Fen¹ ZHU Wei² XIAO He-Ming*^,2

(¹ Faculty of Chemistry and Chemical Engineering, Suzhou University, Suzhou 215123)
(²Molecule and Material Computing Institution, Chemical Engineering Institute, Nanjing University of Science and Technology, Nanjing 210094)

Received:2007-08-01 Revised:2007-11-11 Published:2008-04-28
Contact: XIAO He-Ming

Abstract

Molecular dynamics simulation was applied to investigate the mechanical properties of nitroglycerine (NG) and mixed nitrate plasticizers which composed of nitroglycerine and triethylene glycol dinitrate (TEGDN) at low temperature. It was shown that the rigidity was weakened, the ductibility and isotropies were improved by adding TEGDN. By calculating binding energy and pair correlation function, the interface interaction and its essence of the nitrate plasticizer were elucidated.

Key words: nitrate plasticizer, molecular dynamics, mechanical property, binding energy, pair correlation function

Cite this article

XIA Lu^1,2 XIAO Ji-Jun² FAN Jian-Fen ZHU Wei² XIAO He-Ming*^,2. Molecular Dynamics Simulation of Mechanical Properties and Surface Interaction for Nitrate Plasticizer[J]. Acta Chimica Sinica, 2008, 66(8): 874-878.

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硝酸酯增塑剂力学性能和界面相互作用的分子动力学模拟

Molecular Dynamics Simulation of Mechanical Properties and Surface Interaction for Nitrate Plasticizer

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