On the hypotheses underlying molecular dynamics simulation models in ionic liquid systems

AbstractThe hypotheses underlying computer simulation by Molecular Dynamics of rigid-ion liquids were discussed. The main limitations of the model were shown to arise from the neglect of polarisability properties of ions, and from the periodic boundary conditions. This discussion was illustrated by new significant results obtained by Molecular Dynamics simulation in molten NaCl, including the calculation of the infrared absorption spectrum of this system at 1362 K, in agreement with published experimental data