Molecular-Level SCF Study
Requirements for Modeling Solubility:
- Properties of all solvents and solutes
- Equation of state: ideal gas, virial, VDW, cubic, Peng-Robinson, etc.
- Temperature dependence, attraction terms, component interaction parameters
- Short and long range (solvation and compresibility driven) effects for solutions
Determine solubility & dissolution behavior in CVD films; interferometery.
- Based on quantitative structure-property relationships.
- Numerical descriptors may include electrostatic, geometric, and topological parameters, as well as F or other atomic content.