Shock-induced chemistry and chain relaxation dynamics via molecular dynamics
Invited
Abstract
We use all-atom molecular dynamics simulations to characterize the response of polystyrene (PS) and polyvinyl nitrate (PVN) to shock loading. MD simulations on PVN using the reactive force field ReaxFF predict volume expanding exothermic chemistry above a threshold shock strength and NO2 dissociation as the main initiation mechanism. These simulations enable a direct comparison against ultrafast spectroscopy experiments on laser-driven shocked samples. We find that a widely-used ReaxFF parameterization is in excellent agreement with experiments in both the threshold strength for fast chemistry and the associated timescales. Non-reactive simulations on PS characterize the effect of shock loading on chain relation dynamics and non-elastic deformation.
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Presenters
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Alejandro Strachan
School of Materials Engineering and Birck Nanotechnology Center, Purdue University, Purdue University, School of Materials Engineering, Purdue University
Authors
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Brenden Hamilton
Purdue University, School of Materials Engineering and Birck Nanotechnology Center, Purdue University
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Alejandro Strachan
School of Materials Engineering and Birck Nanotechnology Center, Purdue University, Purdue University, School of Materials Engineering, Purdue University