Towards open boundary molecular dynamics simulation of ionic liquids

Area of Science:

• Computational Chemistry
• Materials Science
• Chemical Physics

Background:

• Molecular dynamics simulations are crucial for understanding material properties.
• Traditional methods struggle with large systems and complex interactions, especially for ionic liquids.
• Adaptive resolution (AdResS) offers a multiscale approach to bridge atomistic and coarse-grained simulations.

Purpose of the Study:

• To extend the grand canonical-like adaptive resolution (GC-AdResS) method for simulating 1,3-dimethylimidazolium chloride.
• To investigate the minimal physical input required for coarse-grained particles in the reservoir for charged systems.
• To validate the system-reservoir coupling for multiscale ionic liquid simulations.

Main Methods:

• Application of the GC-AdResS method to simulate 1,3-dimethylimidazolium chloride.
• Partitioning the system into an atomistic subsystem and a coarse-grained reservoir.
• Development and testing of two distinct approaches for modeling coarse-grained particles.

Main Results:

• GC-AdResS successfully simulated the ionic liquid with atomistic detail in the subsystem and coarse-grained particles in the reservoir.
• Both proposed approaches for coarse-grained particle modeling proved sufficient for accurate system-reservoir coupling.
• The method effectively captures essential physical characteristics for simulating charged systems.

Conclusions:

• The GC-AdResS method is a viable and effective approach for simulating ionic liquids.
• This multiscale strategy simplifies simulations while maintaining accuracy for charged systems.
• The findings enable advanced multiscale analysis and open boundary molecular simulations of ionic liquids.