%0 Journal Article %1 wang06b %A Wang, Yanting %A Izvekov, Sergei %A Yan, Tianying %A Voth, Gregory A %D 2006 %J J. Phys. Chem. B %K imported %N 8 %P 3564--3575 %R 10.1021/jp0548220 %T Multiscale coarse-graining of ionic liquids. %V 110 %X 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.

@article{wang06b, 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.}, added-at = {2007-06-15T17:33:15.000+0200}, author = {Wang, Yanting and Izvekov, Sergei and Yan, Tianying and Voth, Gregory A}, biburl = {https://www.bibsonomy.org/bibtex/2c813559691a514ffafa06a76923d02b8/kaigrass}, doi = {10.1021/jp0548220}, interhash = {c2c3597c9c29e2367574371b93ca1bb0}, intrahash = {c813559691a514ffafa06a76923d02b8}, journal = {J. Phys. Chem. B}, keywords = {imported}, month = {March}, number = 8, owner = {qiao}, pages = {3564--3575}, pmid = {16494412}, timestamp = {2007-06-15T17:33:25.000+0200}, title = {Multiscale coarse-graining of ionic liquids.}, volume = 110, year = 2006 }