Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Comparing the MD simulation predicted solubility parameters with experimental data (T = 298 K)
| Solubility parameter | Experimental data | MD predicted data |
|---|---|---|
| Dispersion (δ d) | 17.40 (J/cm3)1/2 | δ vdw = 17.94 (J/cm3)1/2 |
| Hydrogen bonding (δ h) | 10.70 (J/cm3)1/2 | δ Q = 14.07 (J/cm3)1/2 |
| Polar interaction (δ p) | 8.10 (J/cm3)1/2 | |
| Total solubility parameter (δ) | 22.20 (J/cm3)1/2 | 22.80 (J/cm3)1/2 |
