Theoretical study on the diffusive transport of 2,4,6-trinitrotoluene in polymer-bonded explosive

被引：19

作者：

Zhou, Yang ^{[1
,2
]}

Long, XinPing ^{[3
]}

Wei, XingWen ^{[2
]}

机构：

[1] Beijing Inst Technol, Sch Mech & Elect Engn, Beijing 100081, Peoples R China

[2] China Acad Engn Phys, Inst Chem Mat, Mianyang 621900, Peoples R China

[3] Chinese Acad Engn & Phys, Mianyang 621900, Peoples R China

来源：

JOURNAL OF MOLECULAR MODELING | 2011年 / 17卷 / 11期

基金：

中国国家自然科学基金;

关键词：

2,4,6-Trinitrotoluene diffusion; Polymer-bonded explosive ageing; Molecular dynamics simulation; GASES;

D O I：

10.1007/s00894-011-0977-8

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Molecular dynamics (MD) simulations were performed to study the migration of 2,4,6-trinitrotoluene (TNT) in the fluorine rubber binder of polymer-bonded explosives (PBX) over a wide range of temperatures. The diffusion coefficient (D) of TNT is determined via microcanonical (NVE) MD simulation using the COMPASS force field. The calculated diffusion coefficient (D) was then used to compute the migration time of TNT based on Fick's second law and the results agree well with the experimental data. The relation between D of TNT and temperature was confirmed and the results confirm the temperature-dependence of diffusion coefficients of TNT in the binder, but a break is seen about the melt point (the temperature at which the elastomeric state of the binder changes to a viscosity state) in the Arrhenius plot of ln(D) versus 1/T.

引用

页码：3015 / 3019

页数：5

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