Continuum-Particle Coupling for Polymer Simulations.

Area of Science:

• Computational Materials Science
• Polymer Physics
• Multiscale Modeling

Background:

• Bridging the gap between atomistic and continuum scales is crucial for accurate polymer simulation.
• Existing methods often struggle to capture behavior across disparate length scales.
• Developing robust multiscale techniques is essential for understanding polymer mechanics.

Purpose of the Study:

• To develop and validate a concurrent hybrid multiscale simulation method.
• To couple coarse-grained particle and finite element continuum domains for polymer analysis.
• To investigate polymer stress-strain behavior under various boundary conditions.

Main Methods:

• A concurrent hybrid multiscale simulation approach was developed.
• A coarse-grained model of poly(lactic acid) was coupled with a finite element continuum domain.
• The iterative Boltzmann inversion scheme derived the coarse-grained model from atomistic data.
• A bridging domain with anchor points facilitated information exchange between domains.
• Simulations were performed under stochastic and semistochastic boundary conditions.

Main Results:

• The hybrid particle-continuum method successfully simulated polymer stress-strain behavior.
• Results under stochastic and semistochastic boundary conditions were compared to pure finite element simulations.
• The method demonstrated good agreement with pure finite element simulation results.
• Analysis under plane stress and plane strain conditions validated the hybrid approach.

Conclusions:

• The developed concurrent hybrid multiscale simulation method is effective for bridging nano and macro scales.
• This approach accurately reproduces results from traditional finite element methods.
• The technique offers a promising tool for simulating complex polymer systems across multiple length scales.