Abstract
We employ the Grand Canonical Adaptive Resolution Simulation (GC-AdResS) molecular dynamics technique 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.
Highlights
Ionic liquids (ILs) are a new class of air- and water-stable organic salts whose melting point is around room temperature[1]
The GC-Adaptive Resolution Simulation Scheme (AdResS) analysis involves two stages, the first concerns a careful check that necessary conditions of physical consistency are fulfilled, the second concerns the analysis of spatial locality done through quantities which capture the essence of the statistical properties of a system
We must check that the particle number probability distribution function of the atomistic region agrees well with the same quantity calculated in the sub-region of a full atomistic simulation with the same size of the atomistic region considered in GC-AdResS
Summary
Ionic liquids (ILs) are a new class of air- and water-stable organic salts whose melting point is around room temperature[1]. If the property calculated shows the same behavior in both cases, it implies that the role of the explicit atomistic degrees of freedom outside the considered sub-region is negligible This conclusion in turn implies that the minimum size of a sub-region where GC-AdResS and a full atomistic simulation agree (for a certain quantity) defines the degree of spatial locality of such quantity w.r.t. the atomistic degrees of freedom. In the context of ILs, coming back to the earlier discussion about the necessity of linking specific chemical structures to large scale properties for an optimal design and combination of anions and cations, the GC-AdResS analysis can play a relevant role. A discussion regarding the utility of information on locality for chemical design and molecular modeling in ILs concludes the paper
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