Coupled molecular dynamics-Monte Carlo model to study the role of chemical processes during laser ablation of polymeric materials.

摘要: The coarse grained chemical reaction model is enhanced to build a molecular dynamics (MD) simulation framework with an embedded Monte Carlo (MC) based scheme. MC scheme utilizes predetermined chemistry, energetics, and rate kinetics of materials incorporate reactions occurring in substrate into the MD simulation. information utilized set probabilities for types perform on radical survival times rates. Implementing involves changing reactants species which alters their interaction potentials thus produces required energy change. We discuss application this method study initiation ultraviolet laser ablation poly(methyl methacrylate). use enables modeling all possible photoexcitation pathways polymer. It also permits direct role thermal, mechanical, processes that can off ablation. demonstrate ...