高聚物黏结炸药的分子模拟进展

Progress of Atomistic Simulations for Plastic Bonded Explosives

回顾了近年来在高聚物黏结炸药(PBX)原子和分子尺度数值模拟方面取得的进展,主要研究领域包括以下 6 个方面:炸药分子力场、热力学参数计算、耗散/输运性能、相图/相变动力学、动力学响应行为和热点形成机制。针对当前研究现状,介绍了各领域的代表性工作和主要研究成果。目前对 PBX 炸药的结构和静力学性能已有较充分的认识,但对炸药的动力学响应行为和细观起爆机制尚缺少系统的科学认识,存在一系列挑战性问题,如结构缺陷在爆轰反应后期的形态和表征,以及初始缺陷对爆轰波波形畸变的影响机制。需要将理论计算与实验相结合,以解决爆轰物理领域中的难点问题。

The recent atomistic simulations of plastic bonded explosive is reviewed in six aspects: the forcefield, thermodynamic property, dissipation/transport property, phase transition, constitutive relation and ignition mechanism. In past decades, the structure and mechanical property of PBX are carefully investigated. However, the microscopic defect evolution and hot spot formation mechanisms are unclear. There are a set of challenging problems in detonation physics, such as the defect configuration at the chemical reaction zone, and the detonation wave deformation induced by defect. To investigate them, both atomistic simulation and experiment are required.