Multiscale modeling of polymer rheology

Area of Science:

• Computational physics
• Materials science
• Fluid dynamics

Background:

• Simulating large-scale systems is computationally intensive.
• Modeling complex fluids requires advanced techniques to capture nonlinear behaviors.

Purpose of the Study:

• To introduce a novel parallel simulation method for systems with large spatial extent.
• To enable efficient simulation of complex fluids, particularly their nonlinear viscoelasticity.

Main Methods:

• Parallelization of simulations by dividing the system into smaller parts.
• Independent molecular dynamics simulations for each part.
• Information exchange between parts using a constitutive model-free continuum approach.

Main Results:

• Successfully applied the method to simulate a polymeric fluid under rapid one-dimensional shear flow.
• Demonstrated that steady-state constitutive models are insufficient for this flow problem.
• Showcased the method's capability in accessing nonlinear viscoelasticity.

Conclusions:

• The proposed method offers a powerful and efficient way to parallelize simulations for large systems.
• This approach provides unique access to the nonlinear viscoelasticity of complex fluids, overcoming limitations of traditional models.