Illustrating the atomic structure and formation mechanism of ion tracks in polyethylene terephthalate with molecular dynamics simulations

WH Shen and X Wang and GH Zhang and P Kluth and YG Wang and F Liu, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 535, 102-111 (2023).

DOI: 10.1016/j.nimb.2022.11.021

This work reports molecular dynamics (MD) simulations of the atomic scale in polymers. To simulate the initial chemical reactions polymer molecules, an adapted thermal spike model was implemented potential. The MD simulation reproduces the physical-chemical experiment, e.g., the bond breakage and creation, gas production relative radial density distributions, which are consistent with polyethylene terephthalate generated with 15.9 keV nm(-1) Au the MD the ion tracks in show a

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