Peter Cummings Research Group Vanderbilt Univeristy

FIRST Center

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Fluid Interface Reactions, Structures and Transport

Research Highlight:
Classical Molecular Dynamics Simulations of Ionic Liquid
Michael Rouha and Peter Cummings
Vanderbilt University & Oak Ridge National Laboraotory

One of the systems of interest to the FIRST Center is graphene surfaces in contact with room temperature ionic liquids. We are performing classical molecular dynamics (CMD) simulations to provide CMD-based insight into quasi-elastic neutron scattering (QENS), neutron and X-ray reflectivity (NR and XR) experiments on ionic liquids. Our first CMD simulations are of [bmim]+[Tf2N], the system on which QENS experiments were performed in bulk and confined in mesoporous carbon in October 2009 and are planned to be performed at graphene surfaces in May 2010. An appropriate forcefield for [bmim]+[Tf2N], from the literature was identified and validated by ~10ns CMD simulations; we have now performed simulations at graphene surfaces (see Figure TMS1). The simulations are now being analyzed for comparison to QENS experiments, and to predict results of SANS experiments, since the simulations predict interesting structural periodicities that could be verified by SANS.

First step – Find a suitable model for the ionic liquid [bmim]+[Tf2N]-

Second step – Validate forcefield implementation by simulations in bulk

Comparison of pair correlation functions

Third step – Simulate the IL at graphene surfaces and inside C nanotubes

Fourth step – Perform analysis of simulations for comparison with QENS experiments

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