Thermal analysis of interpenetrating polymer networks through molecular dynamics simulations: a comparison with experiments


In this work, we verified the synthesis of a novel sequential interpenetrating polymer network, composed of poly(2-hexyl-ethylacrylate) and poly(n-butyl acrylate) named PHEA and PBuA, respectively, and we studied the physical properties by means of thermogravimetric analysis and differential scanning calorimetry techniques. An increase in the thermal stability is found with the increase in the density of the polymer network, and the amount of the absorbed monomer by the network has a great influence on its behavior and glass transition temperature. We supplement this job by applying molecular dynamics simulation methods (free volume, radial distribution function) to investigate the properties of these polymer networks and effects of composition ratios and temperature by introducing a new comprehensive and reproducible atomistic model for the generation and property evaluation of interpenetrating polymer networks. The simulation presented from the discontinuity in the different plots versus temperature of the specific volume or radial distribution function, demonstrates that the glass transition temperature (Tg) values were in good agreement with experimental values.

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The authors thank the members of CULGI® for their continued support. This work was granted access to the HPC resources of UCI-UABT ‘Unité de Calcul Intensif’ of the University Abou bekr Belkaïd of Tlemcen financed by the DGRSDT ‘Direction Générale de la recherche Scientifique et du Développement Technologique.’

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Correspondence to Kamel Boudraa.

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Boudraa, K., Bouchaour, T. & Maschke, U. Thermal analysis of interpenetrating polymer networks through molecular dynamics simulations: a comparison with experiments. J Therm Anal Calorim 140, 1845–1857 (2020).

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  • Interpenetrating polymer network
  • Thermal analysis
  • Atomistic simulation
  • Glass transition