LAPSE:2023.2771
Published Article
LAPSE:2023.2771
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
February 21, 2023
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.
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.
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Keywords
activity coefficient, chemical potential, molecular simulation, solubility, solvation free energy
Subject
Suggested Citation
Ollier RC, Nguyen T, Agarwal H, Phifer JR, Ferreira da Silva L, Gonçalves Nogueira G, Pereira Barbosa AK, Ley RT, O’Loughlin EJ, Rygelski BT, Sabatino SJ, Paluch AS. 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. (2023). LAPSE:2023.2771
Author Affiliations
Ollier RC: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
Nguyen T: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
Agarwal H: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA; Department of Chemical Engineering, Indian Institute of Technology, Hauz Khas, New Delhi 110016, India
Phifer JR: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
Ferreira da Silva L: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA; Departamento de Engenharia Química, Universidade Federal de São João del-Rei, Ouro Branco 36420-000, MG, Brazil [ORCID]
Gonçalves Nogueira G: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA; Departamento de Engenharia Química, Universidade Federal de São João del-Rei, Ouro Branco 36420-000, MG, Brazil
Pereira Barbosa AK: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA; Instituto de Ciência e Tecnologia, Universidade Federal dos Vales do Jequitinhonha e Mucuri, Diamantina 39100-000, MG, Brazil
Ley RT: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
O’Loughlin EJ: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
Rygelski BT: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
Sabatino SJ: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
Paluch AS: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA [ORCID]
Nguyen T: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
Agarwal H: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA; Department of Chemical Engineering, Indian Institute of Technology, Hauz Khas, New Delhi 110016, India
Phifer JR: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
Ferreira da Silva L: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA; Departamento de Engenharia Química, Universidade Federal de São João del-Rei, Ouro Branco 36420-000, MG, Brazil [ORCID]
Gonçalves Nogueira G: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA; Departamento de Engenharia Química, Universidade Federal de São João del-Rei, Ouro Branco 36420-000, MG, Brazil
Pereira Barbosa AK: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA; Instituto de Ciência e Tecnologia, Universidade Federal dos Vales do Jequitinhonha e Mucuri, Diamantina 39100-000, MG, Brazil
Ley RT: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
O’Loughlin EJ: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
Rygelski BT: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
Sabatino SJ: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
Paluch AS: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA [ORCID]
Journal Name
Processes
Volume
10
Issue
3
First Page
538
Year
2022
Publication Date
2022-03-09
ISSN
2227-9717
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PII: pr10030538, Publication Type: Journal Article
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LAPSE:2023.2771
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https://doi.org/10.3390/pr10030538
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