Hello, 

i uses COSMOtherm for the calculation of the solubility of Neodynium cation (Nd3+) in water and organic solvents. I'm trying to measure the solubility of the NdCl3 salt in different solvents such as water/ methanol/ ethanol. To define the salt I fill "enthalpy of fusion" and "melting point temperature" from litterature. Then i also trying to do tests with deep eutectic solvants (DES). For this i used the ‘multiple solvents’. By defining the solute as an Nd3+ and 3 Cl- salt and entering the enthalpy and melting temperature values. Then i ran a screen solvent with all the pure solvents. However, the results only gave ‘NA’ values, estimating the solubility as zero. Whereas the solubility for example in water is experimentally 1kg/l...

I simply want to screen the relative affinity of Nd3+ with different solvents, so would you advise me to consider Nd in its ionised form and use the ‘multiple solvent’ function? However, when I did this with water using this method I found solubilities of almost zero (screenshot) whereas it's more than 1kg/l...

Can you help me to model this problem as well as possible and solve it.

Thanks in advance!