The force-field derivation and atomistic simulation of HMX-fluoropolymer mixture explosives

被引：15

作者：

Long, Yao ^{[1
]}

Liu, Yong-Gang ^{[2
]}

Nie, Fu-De ^{[2
]}

Chen, Jun ^{[1
]}

机构：

[1] Inst Appl Phys & Computat Math, Lab Computat Phys, Beijing 100088, Peoples R China

[2] CAEP, Inst Chem Mat, Mianyang 621900, Peoples R China

来源：

COLLOID AND POLYMER SCIENCE | 2012年 / 290卷 / 18期

基金：

中国国家自然科学基金;

关键词：

Fluoropolymer; Force field; Molecular dynamics; Coating; Plasticizing; MOLECULAR-DYNAMICS SIMULATIONS; HIGH-PRESSURE BEHAVIOR; CRYSTAL-STRUCTURE; OCTAHYDRO-1,3,5,7-TETRANITRO-1,3,5,7-TETRAZOCINE HMX; DESENSITIZING MECHANISM; THERMAL-CONDUCTIVITY; SPECIAL POINTS; INTERFACE;

D O I：

10.1007/s00396-012-2705-z

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We get ab initio-based force field between octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and fluoropolymer. The HMX is a high-energy explosive, and fluoropolymer is a binder. By using this force field, the mechanical properties of mixture explosives are investigated. Nine kinds of polymers are considered: polyvinylidene fluoride, polychlorotrifluoroethene, polytetrafluoroethene, polyhexafluoropropene, F2311, F2312, F2313, F2314, and Viton-A. The deformation processes of explosives are simulated, the structure evolution and energy variation are calculated, and the coating and plasticizing properties of binders to HMX are obtained.

引用

页码：1855 / 1866

页数：12

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