Ionic and Water-Saturated Clusters in Self-Healing Polydimethylsiloxanes Modelled by Molecular Dynamics

Tatiana M. Makarova; Ekaterina V. Bartashevich

doi:10.14529/jsfi260103

Authors

Tatiana M. Makarova South Ural State University, Chelyabinsk, Russian Federation https://orcid.org/0000-0002-5095-2945
Ekaterina V. Bartashevich South Ural State University, Chelyabinsk, Russian Federation https://orcid.org/0000-0003-0424-6828

DOI:

https://doi.org/10.14529/jsfi260103

Keywords:

self-healing materials, PDMS, siloxane equilibration, MD simulation

Abstract

Elaboration of new self-healing polymer materials with improved properties such as room-temperature healing and sufficient mechanical performance is a complicated task. In our study, we present the groundwork for construction of multicomponent systems for polydimethylsiloxane-based polymers via condensation in molecular dynamics resembling the simulated annealing protocol. Upon the self-organization according to the force field that model the intermolecular interactions, all the compounds of the “siloxane equilibration” system reproducibly assembles in a polydisperse structure with ionic and water-saturated aggregates. Around these aggregates, the negatively charged polymer terminal groups are oriented, along with ions of initiators and residual water. At the temperature of self-healing, the outer layers of the aggregates intensively exchange with each other. Thus, the molecular dynamic simulations shed light on crucial structural and dynamical properties on a molecular level that can influence the self-healing process, which would be useful in further targeted development of these materials having a prospect in cable products.

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