[ADF-LIST] IL density using Reaxff

Hamed Hashemi HashemiH at ukzn.ac.za
Fri Jun 5 12:10:07 CEST 2020

Dear All,

I am trying to predict the density of an ionic liquid using an existing Reaxff, however, during the simulation some sort of reactions occurring between cation and anion and new molecules are generated. Does this mean the Reaxff is unable to predict the IL density and I need to reparametrize it  myself?

Thanks for your feedbacks,

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