Yong's paper shows a simple way of obtaining partial charges for ionic liquids

Yong Zhang has published a paper ("A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids”, Journal of Physical Chemistry B, 2012, 116, 10036-10048) showing how partial charges can be obtained for ionic liquids using ab initio methods. More accurate results are obtained when the charges are derived from condensed phase simulations, but sampling liquid configurations is very time consuming. Yong shows in this work that accurate charges can be obtained from simulations of the crystalline phase, thereby saving a huge amount of time. Interestingly, properties such a diffusivity and melting point are more accurately modeled using the charges derived in this way than if other approaches are used.


Edward Maginn 2017ed@nd.edu