Abstract
This chapter extends the discussion of the applications of molecular dynamics (MD) simulation on mechanical, thermal, and mass transport problems in the previous chapters to some other problems, including simple chemical reactions, irradiation processes, and material crystallization. The reactive force field (ReaxFF) is first introduced, followed by two detailed examples of its application in modeling chemical reactions. Basic simulation techniques for both electron and ion irradiation processes are then discussed. Finally, the application of MD simulation in material crystallization is highlighted by briefly discussing the main simulation procedures.
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