Title | Multiscale Coarse-Graining of Ionic Liquids |
Publication Type | Journal Article |
Year of Publication | 2006 |
Authors | Wang, Y, Izvekov, S, Yan, T, Voth, GA |
Journal | J Phys Chem B |
Volume | 110 |
Pagination | 3564-75 |
Keywords | *Algorithms Ionic Liquids/*chemistry Temperature |
Abstract | A recently developed multiscale coarse-graining (MS-CG) approach for obtaining coarse-grained force fields from fully atomistic molecular dynamics simulation is applied to the challenging case of the EMIM+NO3- ionic liquid. The force-matching in the MS-CG methodology is accomplished with an explicit separation of bonded and nonbonded forces. While the nonbonded forces are adopted from this force-matching approach, the bonded forces are obtained from fitting the statistical configurational data from the atomistic simulations. The many-body electronic polarizability is also successfully broken into effective pair interactions. With a virial constraint fixing the system pressure, the MS-CG models rebuild satisfactory structural and thermodynamic properties for different temperatures. The MS-CG model developed from a modest atomistic simulation is therefore suitable for simulating much larger systems, because the coarse-grained models show significant time integration efficiency. This approach is expected to be general for coarse-graining other ionic liquids, as well as many other liquid-state systems. The limitations of the present coarse-graining procedure are also discussed. |
DOI | 10.1021/jp0548220 |