Concurrent triple-scale simulation of molecular liquids

Area of Science:

• Computational chemistry
• Multiscale modeling
• Molecular dynamics

Background:

• Simulating molecular liquids across multiple length scales presents significant computational challenges.
• Existing hybrid particle-continuum methods struggle with accurate representation of large molecules and hydrodynamics.
• Bridging the gap between atomistic detail and continuum descriptions is crucial for understanding complex liquid behavior.

Purpose of the Study:

• To develop and validate a novel triple-scale simulation framework for molecular liquids.
• To concurrently couple atomistic, coarse-grained, and continuum descriptions.
• To address limitations in large molecule insertion and hydrodynamic description within hybrid simulations.

Main Methods:

• Implementation of a combined adaptive resolution scheme (AdResS) and hybrid continuum-molecular dynamics (HybridMD) model.
• Concurrent coupling of particle-based adaptive resolution and continuum methods across micro- to macroscales.
• Development of a multiscale approach for simulating molecular liquids.

Main Results:

• The AdResS-HybridMD scheme successfully integrates large molecules into hybrid particle-continuum simulations.
• The combined model accurately describes hydrodynamics within a hybrid particle-continuum framework.
• Demonstrated capability for efficient grand-canonical molecular dynamics simulations of open molecular liquid systems.

Conclusions:

• The presented triple-scale simulation approach offers a robust method for studying molecular liquids.
• This framework overcomes key challenges in multiscale simulations of complex fluids.
• Enables efficient and accurate simulations of open molecular liquid systems.