Self-diffusion, ionic liquids, simulation studies

Klahn, M., Seduraman, A. Wu, P. (2008). A model for self-diffusion of guanidinium-based ionic liquids A molecular simulation study, /. Phys. Chem. B 112(44) 13849-13861. 

In order to illustrate the use of MD simulations to calculate transport properties of ionic liquids we present results for self-diffusion, electrical conductivity and shear viscosity for the ionic liquid [C2-mim] [Cl] using a rigid model and a flexible model. This study provides additional insights into important aspects of the physical chemistiy of ionic liquids, such as the relevance of cation-anion correlations, or the link between local structure and dynamic behaviour. The comparison with available experimental data provides a reference for the suggestion and validation of molecular force fields of ionic liquids. In addition, as one of the attractive features of the ionic liquids is the extended temperature range of liquid-state behaviour they offer, it is also important to understand the effect of temperature on the various transport properties. 

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