Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems

Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful computational method for fundamental research in science branches such as biology, chemistry, biomedicine physics over the past 60 years. Powered by rapidly advanced supercomputing technologies recent decades, MD entered engineering domain first-principle predictive material properties, physicochemical processes, even design tool. Such developments have far-reaching consequences, are covered first time present paper, with focus on combustion energy systems encompassing topics like gas/liquid/solid fuel oxidation, pyrolysis, catalytic combustion, heterogeneous electrochemistry, nanoparticle synthesis, heat transfer, phase change, fluid mechanics. First, theoretical framework of methodology is described systemically, covering both classical reactive MD. The emphasis development force field (ReaxFF) MD, which enables chemical reactions to be simulated within framework, utilizing quantum chemistry calculations and/or experimental data training. Second, details numerical methods, boundary conditions, post-processing costs simulations provided. This followed critical review selected applications methods systems. It demonstrated that ReaxFF been successfully deployed gain insights pyrolysis oxidation fuels, revealing detailed changes pathways. Moreover, complex physico-chemical dynamic processes reactions, soot formation, flame synthesis nanoparticles made plainly visible from an atomistic perspective. Flow, transfer change phenomena also scrutinized simulations. Unprecedented nanoscale droplet collision, evaporation, CO2 capture storage under subcritical supercritical conditions examined at atomic level. Finally, outlook discussed context emerging computing platforms, machine learning multiscale modelling.