Development of a coarse-grained chemical reaction model (CGCRM) for incorporation into molecular dynamics (MD) simulations in order to assess the effects of chemical reactions on the ablation process. This model has been successfully applied to the ablation of organic systems and is now being implemented for polymers and biological materials. Development of a combined molecular dynamics and direct simulations Monte Carlo (DSMC) methodology for combining the output from the MD ...
A novel breathing sphere model was developed in order to make microscopic molecular dynamics simulations tractable for laser ablation. The results of the simulations have allowed us to distinguish between desorption and ablation, predict velocity distributions of ablated particles, predict the fluence dependence of the ablation yield, explain the forward peaked angular distributions and predict the acoustic pressure wave characteristics. Numerous favorable comparisons with experimental data have been made.
This project has covered a number of areas related to theoretically modelling FEL laser interactions with materials. In particular we have been interested in developing models for incorporation or the essential aspects of the laser interactions into a molecular dynamics (MD) model as the MD approach provides a microscopic picture of atomic motions.
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