Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop...

Area of Science:

• Physical Chemistry
• Computational Chemistry
• Materials Science

Background:

• Solubility parameter methods, like MOSCED, are vital for solvent selection.
• MOSCED requires reference data for novel solutes, limiting its predictive power.
• Accurate solubility prediction is essential for chemical formulation and development.

Purpose of the Study:

• To develop a predictive approach for MOSCED parameters using computational methods.
• To reduce the need for experimental solubility data in MOSCED applications.
• To enable accurate prediction of equilibrium solubilities for various non-electrolyte solids.

Main Methods:

• Utilized molecular simulation and electronic structure calculations (SMD/SM8) to generate reference solvation data.
• Employed computational methods to derive MOSCED parameters for target solutes.
• Integrated experimental melting point and enthalpy of fusion data with computational results.

Main Results:

• Successfully generated reference data computationally, bypassing the need for experimental solubility measurements.
• Achieved good quantitative agreement in predicting mole fraction equilibrium solubilities across four orders of magnitude.
• Demonstrated the predictive capability of MOSCED for multifunctional non-electrolyte solids.

Conclusions:

• Computational methods can effectively generate reference data for MOSCED, creating a predictive model.
• This approach significantly enhances the applicability of MOSCED for novel solute-solvent systems.
• The study provides a robust, computationally driven method for predicting chemical equilibrium solubilities.