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Precise molecular dynamics calculations on molten potassium chloride have been performed using Born-Mayer-Huggins pair potentials and periodic boxes containing 216 ions. It is found that the function (2 E k  - ψ)/3V, E k  being the kinetic energy, the instantaneous virial and V the volume, respectively, which on averaging yields the pressure, fluctuates by ± 2000 bar due to the fluctuations of the exponential term ψ ex  of ψ .To base the calculated pressure and velocity auto-correlation functions on good statistics, it seems necessary to reduce these fluctuations by increasing the periodic boxes.

Der Druck bei molekular-dynamischen Simulationen von Ionenflüssigkeiten/ The Pressure in Molecular Dynamics Simulations of Ionic Liquids