Shear Viscosity of the Ionic Liquid 1-n-Butyl 3-Methylimidazolium Hexafluorophosphate [bmim][PF₆] Computed by Reverse Nonequilibrium Molecular Dynamics

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][PF 6] 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.

Correlation between Dynamic Heterogeneity and Local Structure in a Room‐Temperature Ionic Liquid: A Molecular Dynamics Study of [bmim][PF6]

“…In particular, the decay of F s (K,t) for the hydrogen atoms present in the cation compare extremely well with the neutron scattering results of Triolo and co-workers. [12] The current results, cumulatively seen with our earlier MD studies on the structure and transport of [bmim] [PF 6 ], [30,32] provide further validation of the potential model employed.…”

“…As a prototype, we studied liquid [bmim][PF 6 ], for which we had developed a reasonably good potential model earlier. [30] The model has been shown to reproduce many structural [30,31] and dynamical properties [28,30,32] rather well when compared to experimental data. Herein, we have calculated both single-particle and collective dynamical quantities.…”

Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation

“…The disagreement witnesses about an inappropriate force field; the same phenomenon has been observed for diffusivities. [36] The recent NEMD results obtained by very long runs at a smaller temperature 300 K [38] arrived at a good agreement with experiment, but the used force field was different. [43] An important question is whether the usual pair additive non-polarizable force field is suitable to model ionic liquids.…”

Rheological Behavior of Polymer Nanocomposites Filled with Spherical Nanoparticles: Insights from Molecular Dynamics Simulation

“…The "reverse" means that the cause and effect are reversed compared to the conventional nonequilibrium simulation methods. This method is proved to be powerful in simulating molecular fluids 32 , complex fluids 33 , polymers 34 , and ionic liquids 35 . In this RNEMD method, the periodic box is subdivided into N slabs in the Y direction.…”