Abstract:Using modern computers,multimillion-atom molecular dynamics simulations can offer a direct insight into the atomic processes of detonation in energetic materials. In this paper,history and recent advances of classical molecular dynamics studies of shock initiation in solid explosives are reviewed.The molecular dynamics method was first introduced by Alder and Wainwright in the late 1950s to study the interactions of hard spheres. All of the following studies emerged from their works. Section 2 of this paper will tell you something about molecular dynamics,such as the theoretical foundations of this method,the development of it and its applications in many fields.Karo and Hardy appear to have carried out the first molecular dynamics simulations of shock-induced exothermic reactions in 1977. From then on,a great deal works have been done to study the detonation in energetic material using this method. In section 3,we focus on the following three aspects of these works. First,shock initiation mechanism in solid explosives,the results of simulations on homogeneous explosives and heterogeneous explosives are presented respectively. Secondly,properties of shock waves and energy transition mechanism. Thirdly,potential functions of solid explosives,that developed from pair-potential to many body potential,REBO model from Brenner and co-workers was in common used recently:V＝∑Ｎ.-i=1∑Ｎ.-j=i+1｛fc（rij）·［VR（rij）·［VR（rij）－ij·VA（rij）］＋VvdwAt the end of this paper,some difficulties and possible directions of further researches are discussed: because of the limitation in highly idealized representation of the energetic material and insufficient computer power,studies are more likely to remain in a qualitative,model-building capacity for the foreseeable future.

Abstract:The dynamic characteristics of unreacted solid explosive PBX-59 under ramp wave compression were studied with a magnetic driven loading experimental technique， and the dynamic response of PBX-59 under a peak pressure up to 18.5 GPa was obtained. The p-V relationship， the acoustic velocity-particle velocity relationship and other dynamic parameters of PBX-59 were obtained by the iterative Lagrange data processing method modified by impedance matching under the ramp wave compression. Combined with the dyamic parameters and isentropic equation of state derived from experimental data， the experimental results were hydrodynamically simulated. The numerical calculation agree well with the experimental results， which verifies the validity of the experimental technology， data processing method， and physical model.