@article {697,
	title = {Multiscale Coarse-Graining of Ionic Liquids},
	journal = {J Phys Chem B},
	volume = {110},
	number = {8},
	year = {2006},
	note = {Wang, Yanting Izvekov, Sergei Yan, Tianying Voth, Gregory A Research Support, U.S. Gov{\textquoteright}t, Non-P.H.S. United States The journal of physical chemistry. B J Phys Chem B. 2006 Mar 2;110(8):3564-75.},
	pages = {3564-75},
	abstract = {<p>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.</p>},
	keywords = {*Algorithms Ionic Liquids/*chemistry Temperature},
	doi = {10.1021/jp0548220},
	author = {Wang, Y. and Izvekov, S. and T. Yan and G. A. Voth}
}
