Journal article Open Access
L. Delle Site;
R. Klein;
C. Krekeler;
B. Shadrack Jabes
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.
Name | Size | |
---|---|---|
Luigi18_1_JChemPhys.pdf
md5:bbc11f041a295c4d7401efd260dab93f |
841.2 kB | Download |
Views | 185 |
Downloads | 84 |
Data volume | 70.7 MB |
Unique views | 158 |
Unique downloads | 83 |