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

化学反应 光激发 蒙特卡罗方法 化学动力学 基本反应 分子动力学 化学物理 化学能 化学 反应速率 激光烧蚀 放松(心理学) 化学过程 聚合物 材料科学 动力学 计算化学 激光器 物理 原子物理学 激发态 有机化学 催化作用 光学 统计 社会心理学 量子力学 数学 心理学
作者
Manish Prasad,Patrick F. Conforti,Barbara J. Garrison
出处
期刊:Journal of Chemical Physics [American Institute of Physics]
卷期号:127 (8) 被引量:25
标识
DOI:10.1063/1.2754681
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 reaction scheme. The MC scheme utilizes predetermined reaction chemistry, energetics, and rate kinetics of materials to incorporate chemical 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. We discuss the application of this method to study the initiation of ultraviolet laser ablation in poly(methyl 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, mechanical, and chemical processes that can set off ablation. We demonstrate that the role of laser induced heating, thermomechanical stresses, pressure wave formation and relaxation, and thermochemical decomposition of the polymer substrate can be investigated directly by suitably choosing the potential energy and chemical reaction energy landscape. The results highlight the usefulness of such a 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 chemical reactions are expected to play a dominant role or interact strongly with other physical processes.
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