A molecular simulation approach to the computation of mutual solubility of water and organic liquids: Application to fatty acids

Chandran, Prashanth; Shah, Jindal K.

doi:10.1016/j.fluid.2018.05.002

Cited by 13 publications

(5 citation statements)

References 48 publications

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“…All-atom optimized potentials for liquid simulations (OPLS-AA) atom force field is used to model bonded and non-bonded interactions among all molecular species . Parameters of DEC are adapted from Chandran and Shah . Force field parameters of Cd 2+ and Pb 2+ were taken from de Araujo et al As these metal ions present in the aqueous waste is highly acidic.…”

Section: Model and Simulation Methodologymentioning

confidence: 99%

“…41 Parameters of DEC are adapted from Chandran and Shah. 42 Force field parameters of Cd 2+ and Pb 2+ were taken from de Araujo et al 43 As these metal ions present in the aqueous waste is highly acidic. To maintain the acidic condition, we have added 1 M HNO 3 , which is done by explicitly adding hydronium (H 3 O + ) and nitrate (NO 3 − ).…”

Section: Model and Simulation Methodologymentioning

confidence: 99%

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Molecular Simulations of Understanding Separation of Cadmium and Lead Ions from Aqueous Waste Water Using Directional Solvent Extraction

Sappidi,

Rai

2023

Ind. Eng. Chem. Res.

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In this paper, we present an all-atomistic molecular dynamics simulation study to understand the separation of cadmium (Cd 2+ ) and lead (Pb 2+ ) from the aqueous waste using directional solvent extraction (DSE) using decanoic acid (DEC) as an extractant. Different structural, dynamic, and thermodynamic properties were evaluated such as mass density profiles, radial distribution functions, self-diffusion, solvation free energy (ΔG Solv ), and transfer free energy (ΔG Transfer ). The peak intensity of mass density distribution of Cd(NO 3 ) 2 and Pb(NO 3 ) 2 shows an increase with an increase in temperature (T). The radial distribution function between the Cd 2+ and NO 3 − and Pb 2+ and NO 3 − shows a significantly higher interaction with the maximum interaction between Cd 2+ and NO 3 − . Compared to the intermolecular structure between bulk water and solvent mixed systems, we observe that metal ion water interactions are higher in bulk water, which start to decrease in the presence of a solvent. We further investigate thermodynamic analysis using free energy simulations. The ΔG Solv of Cd 2+ and Pb 2+ becomes favorable with an increase in T in DEC, while it becomes unfavorable in H 2 O. The ΔG Transfer of Cd 2+ and Pb 2+ from H 2 O to DEC becomes favorable with an increase in T. The partition coefficient (log P) values show positive values for Cd 2+ and Pb 2+ . The self-diffusion (D) of metal ions shows a 60% decrease for Cd 2+ and a 75% decrease for Pb 2+ compared to their D values in bulk water. The D values of H 2 O increase with T. Overall, we observe that the H 2 O, solvent, and metal ions are sensitive to the temperature. These molecule-level results help in guiding the solvent design for separating heavy metal ions using DSE.

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Section: Model and Simulation Methodologymentioning

confidence: 99%

Section: Model and Simulation Methodologymentioning

confidence: 99%

Molecular Simulations of Understanding Separation of Cadmium and Lead Ions from Aqueous Waste Water Using Directional Solvent Extraction

Sappidi,

Rai

2023

Ind. Eng. Chem. Res.

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“…[2][3][4] Solvation free energy calculations, in turn, provide information on solubility and partition coefficients. [5][6][7][8][9][10] These properties are widely studied via molecular simulation, [11][12][13] with which the microscopic behavior of a system can be investigated.…”

Section: Introductionmentioning

confidence: 99%

A New Formulation for the Concerted Alchemical Calculation of van der Waals and Coulomb Components of Solvation Free Energies

Correa¹,

Maciel²,

Tavares³

et al. 2022

Preprint

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“…However, this technique did not gain much traction at that time due to the significant amount of residual solvent in the final product water. Over the past decade, a number of studies have revived the TSSE technique by utilizing long chain carboxylic acids (e.g., octanoic, decanoic) instead of amines [ 1 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 ]. The benefit of using these carboxylic acids is the residual levels of solvent in the final product water are at or below the concentrations of these solvents found in dairy products (i.e., FDA approved levels).…”

Section: Introductionmentioning

confidence: 99%

1-Propyl-4(5)-Methylimidazole Isomers for Temperature Swing Solvent Extraction

et al. 2022

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Temperature swing solvent extraction (TSSE) utilizes an amine solvent with temperature-dependent water solubility to dissolve water at a lower temperature to concentrate or crystallize the brine and the phases are separated. Then, the water in solvent mixture is heated to reduce water solubility and cause phase separation between the solvent and water. The solvent and de-salted water phases are separated, and the regenerated solvent can be recycled. Issues with current TSSE solvents include the high solvent in water solubility and the high solvent volatility. This project used the highly tunable platform molecule imidazole to create two 1-butylimidazole isomers, specifically 1-propyl-4(5)-methylimidazole, to test their effectiveness for TSSE. The imidazoles take in more water than their current state-of-the-art counterparts, but do not desalinate the product water and dissolve in water at higher concentrations. Thus, while imidazoles make intriguing candidates for TSSE, further work is needed to understand how to design imidazoles that will be useful for TSSE applications.

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A molecular simulation approach to the computation of mutual solubility of water and organic liquids: Application to fatty acids

Cited by 13 publications

References 48 publications

Molecular Simulations of Understanding Separation of Cadmium and Lead Ions from Aqueous Waste Water Using Directional Solvent Extraction

Molecular Simulations of Understanding Separation of Cadmium and Lead Ions from Aqueous Waste Water Using Directional Solvent Extraction

A New Formulation for the Concerted Alchemical Calculation of van der Waals and Coulomb Components of Solvation Free Energies

1-Propyl-4(5)-Methylimidazole Isomers for Temperature Swing Solvent Extraction

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