Zhao, Wei ; Leroy, Frédéric ; Balasubramanian, Sundaram ; Müller-Plathe, Florian (2008) 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, 112 (27). pp. 8129-8133. ISSN 1089-5647
Full text not available from this repository.
Official URL: http://pubs.acs.org/doi/abs/10.1021/jp8017869
Related URL: http://dx.doi.org/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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 96724 |
| Deposited On: | 07 Jan 2013 09:28 |
| Last Modified: | 07 Jan 2013 09:28 |
Repository Staff Only: item control page
