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

  • Prasad M
  • Conforti P
  • Garrison B
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The coarse grained chem. reaction model was enhanced to build a mol. dynamics (MD) simulation framework with an embedded Monte Carlo (MC) based reaction scheme. The MC scheme utilizes predetd. reaction chem., energetics, and rate kinetics of materials to incorporate chem. reactions occurring in a substrate into the MD simulation. The kinetics information is utilized to set the probabilities for the types of reactions to perform based on radical survival times and reaction rates. Implementing a reaction involves changing the reactants species types which alters their interaction potentials and thus produces the required energy change. The method was applied to study the initiation of UV laser ablation in poly(Me methacrylate). The use of this scheme enables the modeling of all possible photoexcitation pathways in the polymer. It also permits a direct study of the role of thermal, mech., and chem. processes that can set off ablation. The role of laser induced heating, thermomech. stresses, pressure wave formation and relaxation, and thermochem. decompn. of the polymer substrate can be studied directly by suitably choosing the potential energy and chem. reaction energy landscape. The results highlight the usefulness of this modeling approach by showing that various processes in polymer ablation are intricately linked leading to the transformation of the substrate and its ejection. The method, in principle, can be utilized to study systems where chem. reactions are expected to play a dominant role or interact strongly with other phys. processes. [on SciFinder(R)]

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  • Manish Prasad

  • Patrick F. Conforti

  • Barbara J. Garrison

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