Coarse graining from variationally enhanced sampling applied to the Ginzburg-Landau model

Area of Science:

• Computational Physics
• Materials Science
• Statistical Mechanics

Background:

• Coarse-grained models simplify complex systems but often require phenomenological parameters.
• These parameters are typically difficult to derive directly from underlying atomistic details.

Purpose of the Study:

• To present a novel method for calculating phenomenological parameters in coarse-grained models.
• To establish a direct link between atomistic simulations and mesoscopic descriptions.
• To apply the method to the Ginzburg-Landau model near a critical point.

Main Methods:

• Utilizing the variationally enhanced sampling (VES) method.
• Performing atomistic simulations to extract model parameters.
• Applying the Ginzburg-Landau model to a Lennard-Jones fluid near the liquid-vapor critical point.

Main Results:

• Successfully obtained phenomenological parameters from atomistic simulations.
• Demonstrated the direct connection between microscopic and mesoscopic scales.
• Validated the approach for a Lennard-Jones fluid near its critical point.

Conclusions:

• The proposed method enables the calculation of coarse-grained model parameters from atomistic simulations.
• This approach provides a robust link between different scales of modeling complex systems.
• The procedure is general and adaptable to other coarse-grained models and systems.