Molecular Dynamics Calculation on Mechanical Properties and Binding Energy of JOB-9003 Explosive at Different Temperatures

Guiyun Hang

doi:10.11648/j.wjac.20170201.11

Abstract

To research the effect of temperature on mechanical properties and binding energy of JOB-9003 explosive, the crystal model of JOB-9003 explosive was established by Materials Studio (MS). Molecular dynamics simulation was applied to investigate the mechanical properties and binding energy of explosive by COMPASS (condensed-phase optimized molecular potentials for atomistic simulation studies) force field at different temperatures (195 K, 245 K, 295 K, 345 K, 395 K, 445 K). The results show that with the increasing of temperature, the mechanical properties (tensile modulus, shear modulus, bulk modulus and Cauchy pressure) of JOB-9003 explosive decrease gradually, which indicates that the rigidity and hardness of the explosive becomes worse, while the toughness and plastic property becomes better and it agrees with theoretical analysis result, thus illustrating that MD simulation can be used to predict the mechanical properties of JOB-9003 explosive. The results of binding energy show that the binding energy decreases with the increasing of temperature, thus indicating that the stability of explosive becomes worse. In other words, the increasing of temperature has a negative effect on mechanical properties and binding energy of JOB-9003 explosive. This paper could provide some theoretical references and technological support for the comprehensive assessment of mechanical properties and stability of explosives.

Highlights

As well known, JOB-9003 explosive mainly consists of octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7- tetrazocine (HMX) and it has notable merits such as high energy density, excellent detonation performance, improved mechanical properties and so on
molecular dynamics (MD) method has played an important role in investigating the high energy density materials and it blazes a new way for the development of new energetic materials
The results show that: (1) With the increasing of temperature, the mechanical properties decrease monotonously, which implies that the toughness, hardness and plastic property of JOB-9003 explosive becomes worse

Summary

Introduction

JOB-9003 explosive mainly consists of octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7- tetrazocine (HMX) and it has notable merits such as high energy density, excellent detonation performance, improved mechanical properties and so on. Influenced by this, the comprehensive performance and safety of the weapons will be affected It is of great significance and importance to research the effect of temperature on mechanical properties and binding energy of explosive. To calculate the mechanical properties and binding energy of JOB-9003 explosive, the mainly used software is Materials Studio (MS) [1] and molecular dynamics (MD) simulation is the commonly used method. Xiufang Ma et al [2] researched the structure and properties of HMX based four components composite material by molecular dynamics method. Fang Chen et al [3] investigated the effects of polymer concentration and temperature on mechanical properties and binding energies of ε-CL-20-based polymer bonded explosives (PBXs). Dongmei Liu et al [5] explored and compared the progressive changes of structure, energetic and mechanical

Objectives

Results

Conclusion