Simulation and experimental investigations of thermal degradation of polystyrene under femtosecond laser ablation
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In the present work, the underlying mechanisms of femtosecond laser ablation of atactic polystyrene with a molecular weight of 10,000 g/mol are elucidated by large-scale molecular dynamics simulations, with an emphasis on the mechanisms of thermal degradation of polystyrene. In addition, experimental investigations of thermal degradation of polystyrene chips formed in femtosecond laser ablation, as well as pristine polystyrene, are conducted under a heating environment at 500 °C with Py-GC/MS analysis. Simulation results indicate that chain entanglement is predominant to facilitate thermal degradation of polystyrene chain, which is closely accompanied with single-chain excitation. The main degradation mechanisms of polystyrene revealed by simulations include β-scission of carbon backbone, dissociation of pendant group, breaking of π bond of pendant group and evaporation of individual atoms, which qualitatively agree well with experimental results. It is also found that the laser energy has a significant influence on the degradation of polystyrene under femtosecond laser ablation.
YH and JZ conceived the idea and designed the investigations. JZ and MW performed the molecular dynamics simulations. MW and CS designed the laser machining experiment, carried out the sample measurement and the data analysis. TS and LJ supervised the whole investigations. YH, MW and JZ wrote the manuscript. All authors read and approved the final manuscript.
This research was supported by the Science Challenge Program, China (Grant nos. TZ2008006-0201-02 and TZ2008006-0205-02) and the Fundamental Research Funds for the Central Universities.
Compliance with ethical standards
Conflict of interest
The authors declare that they have no competing interest.
All data are fully available without restriction.
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