The publication “Probing spatial locality in ionic liquids with the grand canonical adaptive resolution molecular dynamics technique (GC-AdResS)“ by the Theoretical and Mathematical Physics in Molecular Simulation group of the Freie Universität Berlin, lead by Prof.Luigi Delle Site, E-CAM partner, describes the use of the GC-AdResS molecular dynamics technique to test the spatial locality of the ionic liquid 1-ethyl 3-methyl imidazolium chloride liquid. The main aspect of GC-AdResS is the possibility to couple two simulation boxes together and combine the advantages of classical atomistic simulations with those from coarse gained simulations.
The publication post-print version is open access and can be downloaded directly from the Zenodo repository here. The publisher AIP version can be found at http://aip.scitation.org/doi/10.1063/1.5009066.
E-CAM currently runs a pilot project on the development of the GC-AdResS scheme and one of its goals is to develop a library or recipe with which GC-AdResS can be implemented in any MD Code. The current focus is to adjust the implemented version of GC-AdResS in GROMACS. The long-term goal of this project is to promote and stimulate the community to use it as a tool for multiscale simulations and analysis. More information about this pilot project can be found here.
Title: Probing spatial locality in ionic liquids with the grand canonical adaptive resolution molecular dynamics technique
Authors: B. Shadrack Jabes, C. Krekeler, R. Klein and L. Delle Site
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.