DL POLY program

All MD simulations were conducted using the DL POLY program in the canonical ensemble at 400 K for EMI+PFg and at 298 K for acetonitrile and water. At each r value for t-BuCl, simulations in water and acetonitrile were carried out with 2 ns equilibration, followed by a 2 ns trajectory from which averages were computed. For EMI+PFg, we computed averages using two different 1 ns production runs, each obtained with 2 ns equilibration. 

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