GAP/CL-20基PBX炸药固化温度的分子动力学模拟与实验研究

为了深入了解GAP/CL-20基混合炸药的固化机理和固化工艺,采用分子动力学的方法对混合炸药药浆在不同温度下的固化交联情况进行了数值模拟,用非等温差热扫描法对混合炸药的特征固化温度进行了测试和分析,并对模拟结果进行了验证。结果表明:在不同的模拟时间和模拟温度下,混合炸药药浆的交联点数有较大差别,在345K、500ps时交联点可以达到13个;差热扫描结果表明,随着升温速率的升高,固化放热峰特征温度均不断升高,采用外推法得出的最优固化温度为346K。分子动力学模拟结果与实验结果基本一致,可以为热固性混合炸药的固化工艺提供参考。

Molecular Dynamics Simulation and Experiment for Curing Temperature of GAP/CL-20 Based PBX Explosive

To deeply understand the curing mechanism and process of GAP/CL-20 based composite explosives, curing cross-linking under different temperature of composite explosives slurry were simulated using molecular dynamics method, characteristic curing temperature of composite explosive was tested and analyzed by non-isothermal differential scanning calorimetry method, and simulation results were verified. Results indicated that cross-linking points of composite explosives slurry have large differences under different simulation time and temperature. There were 13 cross-linking points in the simulation system under 345K, 500ps. Differential scanning results showed that characteristic temperature of curing exothermic peak kept rising with the increase of heating rate, and 346K was the optimal temperature according to extrapolation. The simulation data were consistent with experimental results, which could provide reference for the curing process of thermosetting composite explosives.