Molecular Dynamics for the Elastic Properties and Binding Energy of CL-20/NTO Co-crystal Explosive

摘要：

　　In this paper, the method of molecular dynamics and the COMPASS force field is adopted to perform the molecular dynamics with canonical ensemble (NVT) to study the change of elastic properties and binding energy for CL-20, NTO, and the CL-20/NTO(molar ratio 1∶1) co-crystal explosives in a certain temperature range.The results show that the rigidity and hardness of co-crystal explosives are less than CL-20 and NTO, indicating the formation of the co-crystal explosive has improved the mechanical properties of the CL-20 explosive.In a certain temperature range, the binding energy between the CL-20 and NTO is relatively large, and it reaches its peak at 298K, the specific order of binding energy with temperature changes is: 298K>248K> 198K>398K>348K.This is a good theoretical guidance for the formulation design of co-crystal explosives.

关键词： CL-20 3-nitro-1,2,4-triazol-5-one(NTO) co-crystal explosive mechanical properties binding energy molecular dynamics

作者: WANG Dongyu CHEN Lang

作者单位: State Key Laboratory of Explosion Science and technology, Beijing Institute of Technology, Beijing 100081, China

会议类型: 国际会议

会议名称: the 2016 International Seminar on Advanced Materials Research(2016先进材料研究国际研讨会)

会议地点: 昆明

会议语种:英文

页码: 534-541

在线出版日期: 2016-10-14（万方平台首次上网日期，不代表论文的发表时间）