Polymer Conformations, Entanglements and Dynamics in Ionic Nanocomposites: A Molecular Dynamics Study

Overview

Journal Polymers (Basel)

Publisher MDPI

Date 2020 Nov 7

PMID 33158229

Citations 6

Authors

Ahmad Moghimikheirabadi

Clement Mugemana

Martin Kroger

Argyrios V Karatrantos

Affiliations

Soon will be listed here.

Abstract

We investigate nanoparticle (NP) dispersion, polymer conformations, entanglements and dynamics in ionic nanocomposites. To this end, we study nanocomposite systems with various spherical NP loadings, three different molecular weights, two different Bjerrum lengths, and two types of charge-sequenced polymers by means of molecular dynamics simulations. NP dispersion can be achieved in either oligomeric or entangled polymeric matrices due to the presence of electrostatic interactions. We show that the overall conformations of ionic oligomer chains, as characterized by their radii of gyration, are affected by the presence and the amount of charged NPs, while the dimensions of charged entangled polymers remain unperturbed. Both the dynamical behavior of polymers and NPs, and the lifetime and amount of temporary crosslinks, are found to depend on the ratio between the Bjerrum length and characteristic distance between charged monomers. Polymer-polymer entanglements start to decrease beyond a certain NP loading. The dynamics of ionic NPs and polymers is very different compared with their non-ionic counterparts. Specifically, ionic NP dynamics is getting enhanced in entangled matrices and also accelerates with the increase of NP loading.

Citing Articles

Molecular Simulation of Covalent Adaptable Networks and Vitrimers: A Review.

Karatrantos A, Couture O, Hesse C, Schmidt D Polymers (Basel). 2024; 16(10).

PMID: 38794566 PMC: 11125108. DOI: 10.3390/polym16101373.

Ionic poly(dimethylsiloxane)-silica nanocomposites: Dispersion and self-healing.

Mugemana C, Moghimikheirabadi A, Arl D, Addiego F, Schmidt D, Kroger M MRS Bull. 2023; 47(12):1185-1197.

PMID: 36846500 PMC: 9947054. DOI: 10.1557/s43577-022-00346-x.

From Ionic Nanoparticle Organic Hybrids to Ionic Nanocomposites: Structure, Dynamics, and Properties: A Review.

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PMID: 36615912 PMC: 9823933. DOI: 10.3390/nano13010002.

Structure and Diffusion of Ionic PDMS Melts.

Karatrantos A, Khantaveramongkol J, Kroger M Polymers (Basel). 2022; 14(15).

PMID: 35956584 PMC: 9370667. DOI: 10.3390/polym14153070.

Ionic Polymer Nanocomposites Subjected to Uniaxial Extension: A Nonequilibrium Molecular Dynamics Study.

Moghimikheirabadi A, Karatrantos A, Kroger M Polymers (Basel). 2021; 13(22).

PMID: 34833305 PMC: 8621629. DOI: 10.3390/polym13224001.

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