Hi,
I have used the Amorphous Cell module for determination of the solubility parameters, and it works well, I think.
But, for some materials of which electrostatic interaction is dominant, I've got some strange results.
I thought that total solubility parameter should be equal to the square root of (δ_vdW ^2 + δ_es ^2), and in most cases it is right.
For water, however, they are not the same; see below.
-------------------
1) ethanol
Average Std. Dev.
Average Std. Dev.
------- ---------
Cohesive Energy Density (J/m^3) : 1.84406e+009 1.81845e+008
Solubility Parameter ((J/cm^3)^0.5) : 42.8885 2.15347
- Electrostatic ((J/cm^3)^0.5) : 47.9448 2.54832
- van der Waals ((J/cm^3)^0.5) : 0 0
---------------------------
How to understand the result above?
And why it occurs?
Thanks,
Kunsil