Numerical Simulation of Individual Metallic Nanoparticles

Reactive metallic particles involve many complicated physical and chemical processes. Using molecular dynamics (MD) simulation as an example, this chapter explores the fundamental heating and reaction at the individual nanoparticle level. A brief overview of MD simulation is first introduced, and then the chapter focuses on the simulation of individual nanoparticle behavior related to ignition and combustion of energetic particles, which includes (i) size-dependent properties of individual nanoparticles, (ii) sintering and agglomeration of metallic nanoparticles, (iii) oxidation of nanoparticle in the presence of oxygen, and (iv) heating and cooling of core–shell-structured nanoparticles. This chapter provides some fundamental understanding the mechanism of reactive particles at the nanoscale, being complementary to bulk scale experiments and simulation.