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Investigating physical behavior of polyacrylamide/polyacrylic acid interpenetrating polymer networks through atomistic molecular dynamics simulations

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Abstract

A new comprehensive simulation model at atomistic level is proposed to investigate the miscibility and predict the glass transition temperature (Tg) and mechanical properties of polyacrylamide/polyacrylic acid (PAAm/PAA) weakly interpenetrating polymer networks (IPN). Five simulation models with different composition ratios are created and simulated by means of molecular dynamics (MD) simulation. The influence of the monomer nature on the formation of the IPN is examined by the reproduction of swelling of polymer networks in monomer solution. The swelling results allow us to determine that even with low cross-linking ratios, the resulting IPN will be homogeneous if the PAAm is firstly synthesized. The values of the Tg of the different samples are also determined and strain/stress behavior curves are also predicted. All the systems present a single phase temperature and predicted Tg values are in good agreement with experimental values. The strain/stress curves indicate that incorporating PAAm in the systems improves their ductility, but reduces their hardening; while, integrating PAA gives this latter the required hardening.

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Acknowledgements

The authors thank the members of the CULGI® for their continued support.

This work was granted access to the HPC resources of UCI-UABT “Unité de Calcul Intensif” of the University Aboubekr Belkaïd of Tlemcen financed by the DGRSDT “Direction Générale de la Recherche Scientifique et du Développement Technologique.”

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  1. Biology Department, Faculty of Sciences, University of Saida-Dr. Moulay Tahar, Saida, Algeria

    Kamel Boudraa

  2. Laboratoire de Recherche Sur Les Macromolécules, Département de Physique, Faculté Des Sciences, Université Abou Bakr Belkaïd, Tlemcen, Algeria

    Kamel Boudraa & Tewfik Bouchaour

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Boudraa, K., Bouchaour, T. Investigating physical behavior of polyacrylamide/polyacrylic acid interpenetrating polymer networks through atomistic molecular dynamics simulations. Mech Soft Mater 3, 8 (2021). https://doi.org/10.1007/s42558-021-00038-7

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