Multiscale simulation of soft matter: from scale bridging to adaptive resolution

Area of Science:

• Soft material science
• Computational chemistry
• Polymer physics

Background:

• The relationship between chemical structure and material properties is crucial in soft matter science.
• Understanding soft matter requires bridging multiple length and time scales, from atomistic to macroscopic.
• Computer simulations are vital for studying soft matter systems across these scales.

Purpose of the Study:

• To provide an overview of challenges in simulating soft matter across different resolution levels.
• To discuss existing linked simulation techniques.
• To introduce and detail the AdResS method for adaptive resolution simulation.

Main Methods:

• Review of simulation techniques for soft matter.
• Discussion of linked-resolution simulation approaches.
• Detailed explanation of the Adaptive Resolution Simulation (AdResS) scheme.

Main Results:

• Soft matter simulation often necessitates linking various resolution levels for comprehensive analysis.
• Existing methods provide partial solutions for multi-scale simulation.
• The AdResS method enables adaptive changes in simulation resolution within specific spatial regions.

Conclusions:

• Flexible simulation schemes are essential for a complete understanding of soft matter.
• The AdResS method offers a powerful tool for adaptive multi-resolution simulations.
• This approach facilitates detailed study of complex soft matter systems by integrating different levels of theory.