Migration of ionophores and salts through a water-chloroform liquid-liquid interface: molecular dynamics-potential of mean force investigations

Article Abstract:

Ion transport across water and an immiscible organic solvent is a significant scientific phenomenon. Thus, a study was conducted to describe the structural and energy profiles of ion-assisted transfer, through ionophores. The one-dimensional movement of the ions from chloroform to the water phases was examined. Computer simulations of the ionic transfer along the water-chloroform interface confirmed the high interfacial activity of L, LCs+, LCS+/Pic- complex. Moreover, the findings suggest the assisted cation extraction mechanism involved ligand and anion adsorption at the interface.

Ion exchange, Ionic mobility

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Demixing of binary water-chloroform mixtures containing ionophoric solutes and ion recognition at a liquid-liquid interface: a molecular dynamics study

Article Abstract:

Research was conducted to examine the demixing of binary water-chloroform mixtures containing ionophoric solutes and ion recognition at a liquid-liquid interface using a series of molecular dynamics simulations. Results demonstrate that demixing leads to two liquid phases separated by a narrow interface but that the outcome varies according to the nature of the solute. A mechanism for assisted ion extraction and recognition is proposed.

Mixtures

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Detailed study of potassium solvation using molecular dynamics techniques

Article Abstract:

A study was conducted to analyze the solvation characteristics and the ion-solvation shell exchange process of the K+ ion in liquid water, carbon tetrachloride and chloroform. Polarizable potential frameworks were utilized to describe molecular interactions. Results indicated that an estimate using equilibrium solvation and classical transition-state theory overestimates the dissociation rate of the K+ ion.

Analysis, Water, Potassium (Chemical element), Solvation, Potassium, Carbon tetrachloride, Water analysis

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