we are trying to find eutectic points for low eutectic solvents by COSMOtherm 2020.
The examples in the guidebook have been reproduced perfectly. But there is no mention of how to set up a salt compound like choline chloride. Choline chloride, the primary solvent, is present in the TZVPD database as the cations choline_cation and CL_anion. I've looked at all the community articles about ‘choline chloride’, “DES” and ‘deep eutectic solvent’, and so on. etc. I didn't find any explanation. I've failed in many attempts. So the complete operation are showed. I hope you can point out the error.
Step 1: Add two ions of choline chloride to the list of compounds, then add a single conformation of urea to the list. (Please check if only one conformation of urea is added)
Step 2: Supplement the two parameters of urea (∆Tfus and ∆Hfus) and save.
Step 3: Select the Solid-Liquid module.
Step 4: Define the two ions of choline chloride as salt, and add two parameters (∆Tfus and ∆Hfus). The second compound is urea.
Step 5: Set the temperature range for the simulation. As shown in the figure, just mole fraction is seleted.
Step 6: Add the task to the table and start running.
Choline chloride: ΔTfus=687 K, ΔHfus=13.8 kJ⋅mol−1
Urea: ΔTfus=406 K, ΔHfus=14.6 kJ⋅mol−1
Please point out the error and provide the right results.
Very grateful to have your help!