%0 Journal Article %1 doi:10.1021/jp8017869 %A Zhao, Wei %A Leroy, Frédéric %A Balasubramanian, Sundaram %A Müller-Plathe, Florian %D 2008 %J The Journal of Physical Chemistry B %K Ionic-Liquids NEMD myown %N 27 %P 8129-8133 %R 10.1021/jp8017869 %T Shear Viscosity of the Ionic Liquid 1-n-Butyl 3-Methylimidazolium Hexafluorophosphate bmimPF6 Computed by Reverse Nonequilibrium Molecular Dynamics %U http://pubs.acs.org/doi/abs/10.1021/jp8017869 %V 112 %X Reverse nonequilibrium molecular dynamics and equilibrium molecular dynamics simulations were carried out to compute the shear viscosity of the pure ionic liquid system bmimPF6 at 300 K. The two methods yielded consistent results which were also compared to experiments. The results showed that the reverse nonequilibrium molecular dynamics (RNEMD) methodology can successfully be applied to computation of highly viscous ionic liquids. Moreover, this study provides a validation of the atomistic force-field developed by Bhargava and Balasubramanian ( J. Chem. Phys. 2007 , 127, 114510 ) for dynamic properties.

@article{doi:10.1021/jp8017869, abstract = { Reverse nonequilibrium molecular dynamics and equilibrium molecular dynamics simulations were carried out to compute the shear viscosity of the pure ionic liquid system [bmim][PF6] at 300 K. The two methods yielded consistent results which were also compared to experiments. The results showed that the reverse nonequilibrium molecular dynamics (RNEMD) methodology can successfully be applied to computation of highly viscous ionic liquids. Moreover, this study provides a validation of the atomistic force-field developed by Bhargava and Balasubramanian ( J. Chem. Phys. 2007 , 127, 114510 ) for dynamic properties. }, added-at = {2011-11-02T14:09:25.000+0100}, author = {Zhao, Wei and Leroy, Frédéric and Balasubramanian, Sundaram and Müller-Plathe, Florian}, biburl = {https://www.bibsonomy.org/bibtex/2b3de59a056b6d38259fccfed130664e9/fhrleroy}, description = {Shear Viscosity of the Ionic Liquid 1-n-Butyl 3-Methylimidazolium Hexafluorophosphate [bmim][PF6] Computed by Reverse Nonequilibrium Molecular Dynamics - The Journal of Physical Chemistry B (ACS Publications)}, doi = {10.1021/jp8017869}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp8017869}, interhash = {933271d7d0018798c08de125b7dd0797}, intrahash = {b3de59a056b6d38259fccfed130664e9}, journal = {The Journal of Physical Chemistry B}, keywords = {Ionic-Liquids NEMD myown}, note = {PMID: 18558736}, number = 27, pages = {8129-8133}, timestamp = {2012-04-12T11:13:46.000+0200}, title = {Shear Viscosity of the Ionic Liquid 1-n-Butyl 3-Methylimidazolium Hexafluorophosphate [bmim][PF6] Computed by Reverse Nonequilibrium Molecular Dynamics}, url = {http://pubs.acs.org/doi/abs/10.1021/jp8017869}, volume = 112, year = 2008 }