Collective Ion Adsorption on Silica Surfaces Driven by Ion Pairs

Wang, Kunyu; Siboulet, Bertrand; Dufrêche, Jean-François

doi:10.1021/acs.jpcc.3c05113

Cited by 4 publications

(2 citation statements)

References 77 publications

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“…Calculations show that Ba 2+ presents a weak interaction with negatively charged silica, as indicated by its low adsorption constant of −1.98, a value close to those of monovalent cations. However, unlike monovalent cations, Ba 2+ tends to form ion pairs with Cl – . ,, As recently highlighted in silica nanoconfinement of 3 nm, these ion pairs tend to agglomerate to form phase precipitation leading to a pore clogging. , In the experiments conducted, e.g., by Baum et al, the water dynamics in silica nanoconfinement with a pore diameter of 2.6 nm filled with BaCl 2 1 M may be more complex. Indeed, if pores are clogged, the overall water dynamics consists of an averaged dynamics comprising the confined water with electrolyte and a slower dynamics coming from water molecules present in the hydrated phase clogging the pores.…”

Section: Resultsmentioning

confidence: 94%

How Cation–Silica Surface Interactions Affect Water Dynamics in Nanoconfined Electrolyte Solutions

Khoder,

Siboulet,

Ollivier

et al. 2024

J. Phys. Chem. C

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Probing electrolyte behavior at the atomic level provides valuable insights into understanding the reactive transport of electrolyte solutions in nanoconfinement and help explain and predict the macroscopic properties of industrial or natural nanoporous materials. In this study, we focused on the behavior of water and ions in silica nanocylinders with a pore diameter of 2.6 nm filled with electrolyte solutions, XCl at 1 M with X = Li, Na, and Cs, monovalent cations presenting various kosmotropic/chaotropic properties. Using a combination of experiments and theoretical modeling, we analyzed the water dynamics based on three primary effects: the confinement, the electrolyte, and the interfacial ion−porous material surface interaction. Comparing the water dynamics obtained with those of divalent cations previously studied by Baum et al. (Dynamical and Structural Properties of Langmuir 35 (2019) 10780−10794. https://doi.org/10.1021/acs.langmuir.9b01434), we highlight that monovalent cations present weaker interactions with silica surfaces than divalent cations. This significantly impacts the water dynamics in addition to the confinement and electrolyte effects. This study pinpoints the importance of ion behavior within the interfacial layer and its impact on water transport in nanoconfinement.

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Section: Resultsmentioning

confidence: 94%

How Cation–Silica Surface Interactions Affect Water Dynamics in Nanoconfined Electrolyte Solutions

Khoder,

Siboulet,

Ollivier

et al. 2024

J. Phys. Chem. C

Self Cite

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show abstract

“…tends to form ion pairs with Cl - [21,45,47]. As recently highlighted in silica nanoconfinement of 3 nm, these ions pairs tend to agglomerate to form phase precipitation leading to a pore clogging [45,48].…”

Section: Potential Of Mean Force Profilesmentioning

confidence: 87%

How Cations - Silica Surface Interactions Affect Water Dynamics in Nanoconfined Electrolyte Solutions

Khoder,

Siboulet,

Ollivier

et al. 2024

Preprint

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Probing electrolytes behavior at the atomic level provides valuable insights into understanding the reactive transport of electrolyte solutions in nanoconfinement and help explaining and predicting the macroscopic properties of industrial or natural nanoporous materials. In this study, we focused on the behavior of water and ions in 2.6 nm silica nanocylinders filled with electrolyte solutions, XCl at 1M with X = Li, Na and Cs, monovalent cations presenting various kosmotropic/chaotropic properties. Using a combination of experiments and theoretical modeling, we analyzed the water dynamics based on three primary effects: the confinement, the electrolyte, and the interfacial ions-porous material surface interaction. Comparing the water dynamics obtained with divalent cations previously studied by Baum et al., we highlight that monovalent cations present weaker interactions with silica surfaces than divalent cations. This significantly impacts the water dynamics in addition to the confinement and electrolyte effects. This study pinpoints the importance of ions behavior within the interfacial layer and its impact on water transport in nanoconfinement.

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Structure, Properties, and Applications of Silica Nanoparticles: Recent Theoretical Modeling Advances, Challenges, and Future Directions

McLean,

Yarovsky

2024

Small

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Silica nanoparticles (SNPs), one of the most widely researched materials in modern science, are now commonly exploited in surface coatings, biomedicine, catalysis, and engineering of novel self‐assembling materials. Theoretical approaches are invaluable to enhancing fundamental understanding of SNP properties and behavior. Tremendous research attention is dedicated to modeling silica structure, the silica‐water interface, and functionalization of silica surfaces for tailored applications. In this review, the range of theoretical methodologies are discussed that have been employed to model bare silica and functionalized silica. The evolution of silica modeling approaches is detailed, including classical, quantum mechanical, and hybrid methods and highlight in particular the last decade of theoretical simulation advances. It is started with discussing investigations of bare silica systems, focusing on the fundamental interactions at the silica‐water interface, following with a comprehensively review of the modeling studies that examine the interaction of silica with functional ligands, peptides, ions, surfactants, polymers, and carbonaceous species. The review is concluded with the perspective on existing challenges in the field and promising future directions that will further enhance the utility and importance of the theoretical approaches in guiding the rational design of SNPs for applications in engineering and biomedicine.

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Collective Ion Adsorption on Silica Surfaces Driven by Ion Pairs

Cited by 4 publications

References 77 publications

How Cation–Silica Surface Interactions Affect Water Dynamics in Nanoconfined Electrolyte Solutions

How Cation–Silica Surface Interactions Affect Water Dynamics in Nanoconfined Electrolyte Solutions

How Cations - Silica Surface Interactions Affect Water Dynamics in Nanoconfined Electrolyte Solutions

Structure, Properties, and Applications of Silica Nanoparticles: Recent Theoretical Modeling Advances, Challenges, and Future Directions

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