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

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

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<inline-formula&...

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Bibliographic Details
Main Authors: Alessio David, Marta Pasquini, Ugo Tartaglino, Guido Raos
Format: Article
Language:English
Published: MDPI AG 2020-07-01
Series:Polymers
Subjects:
silica
rubber
molecular dynamics
coarse-graining
payne effect
Online Access:https://www.mdpi.com/2073-4360/12/7/1484

Internet

https://www.mdpi.com/2073-4360/12/7/1484

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