A variety of classical (Newtonian) computational approaches have been developed to address the atomistic structure and behavior of materials, such as molecular dynamics (MD), monte carlo (MC), and molecular mechanics (MM) computer simulations. For the purposes of the current review, the discussion will be limited to the MD simulation technique. A major advantage of the classical MD technique is the ability to study large numbers of atoms, O(103–107), for relatively long times (from the standpoint of certain molecular events), O(ns-μs). By gathering data over these large numbers and times, the simulated time and number averages can...

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