High-salinity brine desalination with amine-based temperature swing solvent extraction: A molecular dynamics study

Barbosa, Gabriel D.; Liu, Xiaoyang; Bara, Jason E.; Weinman, Steven T.; Turner, C. Heath

doi:10.1016/j.molliq.2021.117359

Cited by 19 publications

(18 citation statements)

References 50 publications

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“…More pronounced peaks are observed in the Na + -H 2 O RDFs than in the K + -H 2 O RDFs, likely due to the smaller ionic diameter of Na + . In all scenarios, the DIPA-water RDFs display the expected behavior, namely, a strong peak around 0.3 nm, due to associative interactions between these molecules (red lines) [22]. There is no coordination of Na + and K + ions with the DIPA molecules (blue lines).…”

Section: Evaluation Of MD Predictionsmentioning

confidence: 79%

“…The water solubilization into DIPA has been previously found to correlate with hydrogen bonding phenomena [22]. Thus, the sensitivity of the water partitioning to the different salt ions may originate from the chaotropic versus kosmotropic nature of the ions, similar to a Hofmeister series [74,75].…”

Section: Comparison Of Experimental and Simulation Trendsmentioning

confidence: 96%

“…At present, only a few molecular simulation studies have been performed to provide deeper molecular-level insight into the TSSE desalination process [20][21][22][23][24][25]. Furthermore, almost all the experimental work thus far has focused on NaCl as the model brine solution, i.e., other salts besides NaCl have not been thoroughly investigated.…”

Section: Introductionmentioning

confidence: 99%

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Computational and experimental study of different brines in temperature swing solvent extraction desalination with amine solvents

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Section: Evaluation Of MD Predictionsmentioning

confidence: 79%

Section: Comparison Of Experimental and Simulation Trendsmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

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Computational and experimental study of different brines in temperature swing solvent extraction desalination with amine solvents

et al. 2022

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“…The soft-core model is widely applied in alchemical calculations − and has been implemented in MD software packages such as GROMACS, CHARMM, and AMBER . This approach provides a smooth free energy profile as a function of λ and yields a low-variance estimate .…”

Section: Introductionmentioning

confidence: 99%

“…We provide a set of switching function parameters obtained by optimizing the calculation of hydration free energies of selected solutes. In contrast to most current methods, , our approach aims to provide concerted alchemical transformations, in which the total free energy difference, including both the van der Waals and Coulomb contributions, is obtained after a single sweep of λ values from 0 to 1.…”

Section: Introductionmentioning

confidence: 99%

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

Correa

Maciel

Tavares

et al. 2022

J. Chem. Theory Comput.

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Alchemical free energy calculations via molecular dynamics have been widely used to obtain thermodynamic properties related to protein–ligand binding and solute–solvent interactions. Although soft-core modeling is the most common approach, the linear basis function (LBF) methodology [NadenL. N. Naden, L. N. J. Chem. Theory Comput.2014101128; 2015, 11 (6), 2536 ] has emerged as a suitable alternative. It overcomes the end-point singularity of the scaling method while maintaining essential advantages such as ease of implementation and high flexibility for postprocessing analysis. In the present work, we propose a simple LBF variant and formulate an efficient protocol for evaluating van der Waals and Coulomb components of an alchemical transformation in tandem, in contrast to the prevalent sequential evaluation mode. To validate our proposal, which results from a careful optimization study, we performed solvation free energy calculations and obtained octanol–water partition coefficients of small organic molecules. Comparisons with results obtained via the sequential mode using either another LBF approach or the soft-core model attest to the effectiveness and correctness of our method. In addition, we show that a reaction field model with an infinite dielectric constant can provide very accurate hydration free energies when used instead of a lattice-sum method to model solute–solvent electrostatics.

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A review of zero liquid discharge and solvent driven aqueous phase processes for brine treatment

Garg,

Singh,

Vijay Kumar

2024

Clean Techn Environ Policy

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High-salinity brine desalination with amine-based temperature swing solvent extraction: A molecular dynamics study

Cited by 19 publications

References 50 publications

Computational and experimental study of different brines in temperature swing solvent extraction desalination with amine solvents

Computational and experimental study of different brines in temperature swing solvent extraction desalination with amine solvents

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

A review of zero liquid discharge and solvent driven aqueous phase processes for brine treatment

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