Transferable Coarse-Grained Models for Ionic Liquids Export

@article{citeulike:4374962, abstract = {The effective force coarse-graining (EF-CG) method was applied to the imidazolium-based nitrate ionic liquids with various alkyl side-chain lengths. The nonbonded EF-CG forces for the ionic liquid with a short side chain were extended to generate the nonbonded forces for the ionic liquids with longer side chains. The EF-CG force fields for the ionic liquids exhibit very good transferability between different systems at various temperatures and are suitable for investigating the mesoscopic structural properties of this class of ionic liquids. The good additivity and ease of manipulation of the EF-CG force fields can allow for an inverse design methodology of ionic liquids at the coarse-grained level. With the EF-CG force field, the molecular dynamics (MD) simulation at a very large scale has been performed to check the significance of finite size effects on the structural properties. From these MD simulation results, it can be concluded that the finite size effect on the phenomenon of ionic liquid spatial heterogeneity (Wang, Y.; Voth, G. A. J. Am. Chem. Soc. 2005, 127, 12192) is small and that this phenomenon is indeed a nanostructural behavior which leads to the experimentally observed mesoscopic heterogeneous structure of ionic liquids.}, author = {Wang, Yanting and Feng, Shulu and Voth, Gregory A.}, citeulike-article-id = {4374962}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/ct800548t}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/ct800548t}, day = {14}, doi = {10.1021/ct800548t}, journal = {Journal of Chemical Theory and Computation}, keywords = {coarse\_grained, force\_field, parametrization, solvent}, month = {April}, number = {4}, pages = {1091--1098}, posted-at = {2009-04-22 11:43:54}, priority = {2}, title = {Transferable Coarse-Grained Models for Ionic Liquids}, url = {http://dx.doi.org/10.1021/ct800548t}, volume = {5}, year = {2009} }

TY - JOUR ID - citeulike:4374962 L3 - citeulike-article-id:4374962 N2 - The effective force coarse-graining (EF-CG) method was applied to the imidazolium-based nitrate ionic liquids with various alkyl side-chain lengths. The nonbonded EF-CG forces for the ionic liquid with a short side chain were extended to generate the nonbonded forces for the ionic liquids with longer side chains. The EF-CG force fields for the ionic liquids exhibit very good transferability between different systems at various temperatures and are suitable for investigating the mesoscopic structural properties of this class of ionic liquids. The good additivity and ease of manipulation of the EF-CG force fields can allow for an inverse design methodology of ionic liquids at the coarse-grained level. With the EF-CG force field, the molecular dynamics (MD) simulation at a very large scale has been performed to check the significance of finite size effects on the structural properties. From these MD simulation results, it can be concluded that the finite size effect on the phenomenon of ionic liquid spatial heterogeneity (Wang, Y.; Voth, G. A. J. Am. Chem. Soc. 2005, 127, 12192) is small and that this phenomenon is indeed a nanostructural behavior which leads to the experimentally observed mesoscopic heterogeneous structure of ionic liquids. IS - 4 JF - Journal of Chemical Theory and Computation EP - 1098 TI - Transferable Coarse-Grained Models for Ionic Liquids VL - 5 SP - 1091 KW - coarse_grained KW - force_field KW - parametrization KW - solvent AU - Wang, Yanting AU - Feng, Shulu AU - Voth, Gregory PY - 2009/04/14/ UR - http://dx.doi.org/10.1021/ct800548t ER -