Multiscale modeling of solvent extraction and the choice of reference state: Mesoscopic modeling as a bridge between nanoscale and chemical engineering

Špadina, Mario; Bohinc, Klemen

doi:10.1016/j.cocis.2020.03.011

Cited by 22 publications

(35 citation statements)

References 85 publications

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“…[84] On the other hand, if the ratio is more than 3:1, then water can associate with anions and potentially form networks of hydrogen bonds. Water will then decrease the ion diffusivity and behave as high-dielectric nanodomains known in many colloidal multiphasic liquids, [85,86] and water-in-salts systems. [87] Note that depending on the hydrophobicity of mostly cations, the trend in ionic conductivity versus dilution can be even more complex due to self-assembly.…”

Section: Transport Across Liquid-liquid Interfacesmentioning

confidence: 99%

From Water Solutions to Ionic Liquids with Solid State Nanopores as a Perspective to Study Transport and Translocation Phenomena

Marion

Vučemilović‐Alagić

Špadina

et al. 2021

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Solid state nanopores are single‐molecular devices governed by nanoscale physics with a broad potential for technological applications. However, the control of translocation speed in these systems is still limited. Ionic liquids are molten salts which are commonly used as alternate solvents enabling the regulation of the chemical and physical interactions on solid–liquid interfaces. While their combination can be challenging to the understanding of nanoscopic processes, there has been limited attempts on bringing these two together. While summarizing the state of the art and open questions in these fields, several major advances are presented with a perspective on the next steps in the investigations of ionic‐liquid filled nanopores, both from a theoretical and experimental standpoint. By analogy to aqueous solutions, it is argued that ionic liquids and nanopores can be combined to provide new nanofluidic functionalities, as well as to help resolve some of the pertinent problems in understanding transport phenomena in confined ionic liquids and providing better control of the speed of translocating analytes.

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Section: Transport Across Liquid-liquid Interfacesmentioning

confidence: 99%

From Water Solutions to Ionic Liquids with Solid State Nanopores as a Perspective to Study Transport and Translocation Phenomena

Marion

Vučemilović‐Alagić

Špadina

et al. 2021

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“…These procedures typically use amphiphilic extractant molecules that form selfassembled aggregates with hydrophilic nanodomains in the middle [32]. These nanodomains, which resemble water nanoclusters in polymers, can trap and hydrate ions from the aqueous solution and enable their removal from the aqueous phase [36,37].…”

Section: Partitioning Of Ions In Heterogeneous Membranesmentioning

confidence: 99%

Nanochannels and nanodroplets in polymer membranes controlling ionic transport

Kanduč,

Roa,

Kim

et al. 2021

Preprint

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Polymer materials with low water uptake exhibit a highly heterogeneous interior, characterized by water clusters in the form of nanodroplets and nanochannels. Here, based on our recent insights from computer simulations, we argue that water cluster structure has large implications for ionic transport and selective permeability in polymer membranes. Importantly, we demonstrate that the two key quantities for transport, the ion diffusion and the solvation free energy inside the polymer, are extremely sensitive to molecular details of the water clusters. In particular, we highlight the significance of water droplet interface potentials and the nature of hopping diffusion through transient water channels. These mechanisms can be harvested and fine-tuned to optimize selectivity in ionic transport in a wide range of applications.

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“…More recently, cyclic peptide structure prediction using machine learning has been expected as a future screening/prediction method [32]. The simulation of the solution structure of peptides [33] and the solvent extraction of lanthanide ions [34] have also been reported.…”

Section: Introductionmentioning

confidence: 99%

Improved Recovery and Selectivity of Lanthanide-Ion-Binding Cyclic Peptide Hosts by Changing the Position of Acidic Amino Acids

et al. 2022

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The development of an effective host molecule to separate lanthanide (Ln) ions and a method for predicting its guest recognition/self-assembly behavior based on primary chemical structures are highly sought after in both academia and industry. Herein, we report the improvement of one-pot Ln ion recovery and a performance prediction method for four new cyclic peptide hosts that differ in the position of acidic amino acids. These cyclic peptide hosts could recognize Ln3+ directly through a 1:1 complexation–precipitation process and exhibited high Lu3+ selectivity in spite of similar ion size and electronegativity when the positions of the acidic amino acids were changed. This unpredictable selectivity was explained by considering the dipole moment, lowest unoccupied molecular orbital, and cohesion energy. In addition, a semi-empirical function using these parameters was proposed for screening the sequence and estimating the isolated yields without long-time molecular dynamics calculations. The insights obtained from this study can be employed for the development of high-performance peptides for the selective recovery of Ln and other metal ions, as well as for the construction of diverse supramolecular recognition systems.

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Multiscale modeling of solvent extraction and the choice of reference state: Mesoscopic modeling as a bridge between nanoscale and chemical engineering

Cited by 22 publications

References 85 publications

From Water Solutions to Ionic Liquids with Solid State Nanopores as a Perspective to Study Transport and Translocation Phenomena

From Water Solutions to Ionic Liquids with Solid State Nanopores as a Perspective to Study Transport and Translocation Phenomena

Nanochannels and nanodroplets in polymer membranes controlling ionic transport

Improved Recovery and Selectivity of Lanthanide-Ion-Binding Cyclic Peptide Hosts by Changing the Position of Acidic Amino Acids

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