A Coarse-Grained Force Field for Silica-Polybutadiene Interfaces and Nanocomposites

Overview

Journal Polymers (Basel)

Publisher MDPI

Date 2020 Jul 8

PMID 32630822

Citations 5

Authors

Alessio David

Marta Pasquini

Ugo Tartaglino

Guido Raos

Affiliations

Soon will be listed here.

Abstract

We present a coarse-grained force field for modelling silica-polybutadiene interfaces and nanocomposites. The polymer, poly(cis-1,4-butadiene), is treated with a previously published united-atom model. Silica is treated as a rigid body, using one Si-centered superatom for each SiO 2 unit. The parameters for the cross-interaction between silica and the polymer are derived by Boltzmann inversion of the density oscillations at model interfaces, obtained from atomistic simulations of silica surfaces containing both Q 4 (hydrophobic) and Q 3 (silanol-containing, hydrophilic) silicon atoms. The performance of the model is tested in both equilibrium and non-equilibrium molecular dynamics simulations. We expect the present model to be useful for future large-scale simulations of rubber-silica nanocomposites.

Citing Articles

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PMID: 36855656 PMC: 9954208. DOI: 10.1021/acspolymersau.1c00023.

Approaches and Perspective of Coarse-Grained Modeling and Simulation for Polymer-Nanoparticle Hybrid Systems.

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

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High Silica Content Graphene/Natural Rubber Composites Prepared by a Wet Compounding and Latex Mixing Process.

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