[ADF-LIST] IL density using Reaxff

Alexei Yakovlev yakovlev at scm.com
Fri Jun 5 13:02:54 CEST 2020

Dear Hamed,

If the force-field you are using was not parametrized for the IL in 
question you may indeed get unexpected reactions. Even without the 
reactions the density may be incorrect because to predict the density 
the non-bonding and hydrogen bonding parameters may need to be fitted to 
a higher degree than they possibly are with the current ff. Reaxff was 
created with reaction in mind after all.

Kind regards,


On 05/06/2020 12:10, Hamed Hashemi wrote:
> 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,
> Regards,
> Hamed
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