Hello everyone,

I am using COSMOTherm (2023) to calculate the excess enthalpy of ionic liquid. The literature I referenced is ‘'In silico COSMO-RS predictive screening of ionic liquids for the dissolution of plastic",The relevant formula is as follows:

 I’ve followed the steps below:

1. Added anion[A]-, cation[B]+, and PET(dimer) from the built-in database.

2. Went to New Property-Phase Diagrams-Solid-liquid

3. 

   After checking “define salt,” select anions and cations with a molar ratio of 1:1 in 1 st. Then run the project to obtain the result: H(mixture).

   My question is: How should the excess enthalpy of a pure ionic liquid be calculated? Should the liquid-liquid option be selected? However, under this module, it is impossible to select an anion and a cation from the first and second compounds respectively, resulting in an error during execution. How should H(pure) be calculated?

   

Thank you in advance for your help!

W.W. Ming