Predicting the Solubility of Nonelectrolyte Solids Using a Combination of Molecular Simulation with the Solubility Parameter Method MOSCED: Application to the Wastewater Contaminants Monuron, Diuron, Atrazine and Atenolol

Author:

Ollier Rachel,Nguyen Thomas,Agarwal Hrithik,Phifer Jeremy,Ferreira da Silva LarissaORCID,Gonçalves Nogueira Gabriel,Pereira Barbosa Ana,Ley Ryan,O’Loughlin Elizabeth,Rygelski Brett,Sabatino Spencer,Paluch AndrewORCID

Abstract

Methods to predict the equilibrium solubility of nonelectrolyte solids are indispensable for early-stage process development, design, and feasibility studies. Conventional analytic methods typically require reference data to regress parameters, which may not be available or limited for novel systems. Molecular simulation is a promising alternative, but is computationally intensive. Here, we demonstrate the ability to use a small number of molecular simulation free energy calculations to generate reference data to regress model parameters for the analytical MOSCED (modified separation of cohesive energy density) model. The result is an efficient analytical method to predict the equilibrium solubility of nonelectrolyte solids. The method is demonstrated for the wastewater contaminants monuron, diuron, atrazine and atenolol. Predictions for monuron, diuron and atrazine are in reasonable agreement with MOSCED parameters regressed using experimental solubility data. Predictions for atenolol are inferior, suggesting a potential limitation in the adopted molecular models, or the solvents selected to generate the necessary reference data.

Funder

Miami University

CAPES and CNPq

Publisher

MDPI AG

Subject

Process Chemistry and Technology,Chemical Engineering (miscellaneous),Bioengineering

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