Towards Open Boundary Molecular Dynamics Simulation of Ionic Liquids

Abstract

We extend the use of the adaptive resolution method (AdResS) in its Grand Canonical-like version (GC-AdResS) to the molecular dynamics simulation of 1,3-dimethylimidazolium chloride. We show that the partitioning of the total system in a subsystem of interest with atomistic details and a reservoir of coarse-grained particles leads to satisfactory results. The challenging aspect of this study, compared to previous AdResS simulations, is the presence of charged particles and the necessity of addressing the question about the minimal physical input needed to model the coarse-grained particles in the reservoir. We propose two different approaches and show that in both cases they are sufficient to capture the decisive physical characteristics that allow a valid system-reservoir coupling. The technical satisfactory result paves the way for multiscale analysis of ionic liquids and for truly open boundary molecular simulations.

arXiv commentpublished on: Phys. Chem. Chem. Phys., 2017,19, 4701-4709

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Cited by in corpus (8)

• Molecular dynamics of open systems: construction of a mean-field particle reservoir
• Adaptive Resolution Molecular Dynamics Technique: Down to the Essential
• Probing Spatial Locality in Ionic Liquids with the Grand Canonical Adaptive Resolution Molecular Dynamics Technique
• Liouville-type equations for the n-particle distribution functions of an open system
• Grand Canonical Adaptive Resolution Simulation for Molecules with Electrons: A Theoretical Framework based on Physical Consistency
• Nanoscale domains in ionic liquids: A statistical mechanics definition for molecular dynamics studies
• Adaptive Boundaries in Multiscale Simulations
• Nonequilibrium induced by reservoirs: Physico-mathematical models and numerical tests