Shadrack Jabes, B. and Krekeler, C. and Klein, R. and Delle Site, L. (2018) Probing Spatial Locality in Ionic Liquids with the Grand Canonical Adaptive Resolution Molecular Dynamics Technique. The Journal of Chemical Physics, 148 (19). ISSN online: 10897690

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Official URL: https://dx.doi.org/10.1063/1.5009066
Abstract
We employ the Grand Canonical Adaptive Resolution Molecular Dynamics Technique (GCAdResS) to test the spatial locality of the 1ethyl 3methyl imidazolium chloride liquid. In GCAdResS atomistic details are kept only in an open subregion of the system while the environment is treated at coarsegrained level, thus if spatial quantities calculated in such a subregion agree with the equivalent quantities calculated in a full atomistic simulation then the atomistic degrees of freedom outside the subregion play a negligible role. The size of the subregion fixes the degree of spatial locality of a certain quantity. We show that even for subregions 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.
Item Type:  Article 

Additional Information:  SFB 1114 Preprint in arXiv:1710.05593 
Subjects:  Mathematical and Computer Sciences Mathematical and Computer Sciences > Mathematics Mathematical and Computer Sciences > Mathematics > Applied Mathematics 
Divisions:  Department of Mathematics and Computer Science > Institute of Mathematics > Geophysical Fluid Dynamics Group 
ID Code:  2308 
Deposited By:  Ulrike Eickers 
Deposited On:  15 Mar 2019 15:21 
Last Modified:  17 May 2019 11:21 
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