Probing Spatial Locality in Ionic Liquids with the Grand Canonical Adaptive Resolution Molecular Dynamics Technique

TL;DR

This study uses the GC-AdResS technique to investigate the spatial locality of ionic liquids, demonstrating that local properties can be accurately captured within small sub-regions, indicating high spatial locality.

Contribution

It introduces the application of GC-AdResS to ionic liquids, showing that atomistic details are unnecessary beyond small sub-regions for accurate property calculation.

Findings

Spatial properties are well reproduced in sub-regions of a few molecules.

High degree of spatial locality observed in ionic liquids.

Supports the hypothesis that ionic liquids exhibit local behavior.

Abstract

We employ the Grand Canonical Adaptive Resolution Molecular Dynamics Technique (GC-AdResS) to test the spatial locality of the 1-ethyl 3-methyl imidazolium chloride liquid. In GC-AdResS atomistic details are kept only in an open sub-region of the system while the environment is treated at coarse-grained level, thus if spatial quantities calculated in such a sub-region agree with the equivalent quantities calculated in a full atomistic simulation then the atomistic degrees of freedom outside the sub-region play a negligible role. The size of the sub-region fixes the degree of spatial locality of a certain quantity. We show that even for sub-regions whose radius corresponds to the size of a few molecules, spatial properties are reasonably {reproduced} thus suggesting a higher degree of spatial locality, a hypothesis put forward also by other {researchers} and that seems to play an important role for the characterization of fundamental properties of a large class of ionic liquids.