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

Area of Science:

• Materials Science
• Computational Chemistry
• Polymer Science

Background:

• Silica-polybutadiene interfaces are crucial in rubber nanocomposites.
• Accurate modeling of these interfaces requires efficient simulation methods.

Purpose of the Study:

• To develop a coarse-grained force field for silica-polybutadiene interfaces.
• To enable large-scale molecular dynamics simulations of rubber-silica nanocomposites.

Main Methods:

• Polybutadiene modeled using a united-atom approach.
• Silica represented as rigid bodies with Si-centered superatoms.
• Cross-interaction parameters derived via Boltzmann inversion from atomistic simulations.

Main Results:

• A novel coarse-grained force field for silica-polybutadiene systems was developed.
• Model performance validated through equilibrium and non-equilibrium molecular dynamics simulations.

Conclusions:

• The developed force field effectively models silica-polybutadiene interfaces.
• This model is suitable for future large-scale simulations of rubber-silica nanocomposites.