常规高能炸药原子模拟的相互作用势
An Interaction Potential for Atomic Simulations of Conventional High Explosives
摘要：
为了发展一种适用于研究常规有机炸药的化学反应相互作用势，我们对Brenner等人的双原子AB势进行了修正，使其具有更好的爆轰特性。特别是，平衡分子动力学（MD）计算的修改后的潜力表明，爆轰产物具有基本上双原子，而不是聚合物，组合物和爆轰Hugoniot具有经典的，凹向上的形式。非平衡MD计算揭示了分离的尺度之间的化学和流体动力学效应必不可少的Zeldovitch，冯诺依曼，和Doering理论。
英文摘要：
In an effort to develop a chemically reactive interaction potential suitable for application to the study of conventional, organic explosives, we have modified the diatomic AB potential of Brenner et al. such that it exhibits improved detonation characteristics. In particular, equilibrium molecular dynamics (MD) calculations of the modified potential demonstrate that the detonation products have an essentially diatomic, rather than polymeric, composition and that the detonation Hugoniot has the classic, concave-upward form. Nonequilibrium MD calculations reveal the separation of scales between chemical and hydrodynamic effects essential to the Zeldovitch, von Neumann, and Doering theory.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
