Ion aggregation in high salt solutions. VII. the effect of cations on the structures of ion aggregates and water hydrogen-bonding network

Jun Ho Choi, Hyung Ran Choi, Jonggu Jeon, Minhaeng Cho

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Ions in high salt solutions have a strong propensity to form polydisperse ion aggregates with broad size and shape distributions. In a series of previous comparative investigations using femtosecond IR pump-probe spectroscopy, molecular dynamics simulation, and graph theoretical analysis, we have shown that there exists a morphological difference in the structures of ion aggregates formed in various salt solutions. As salt concentration increases, the ions in high salt solutions form either cluster-like structures excluding water molecules or network-like structures entwined with water hydrogen-bonding networks. Interestingly, such morphological characteristics of the ion aggregates have been found to be in correlation with the solubility limits of salts. An important question that still remains unexplored is why certain salts with different cations have notably different solubility limits in water. Here, carrying out a series of molecular dynamics simulations of aqueous salt solutions and analyzing the distributions and connectivity patterns of ion aggregates with a spectral graph analysis method, we establish the relationship between the salt solubility and the ion aggregate morphology with a special emphasis on the cationic effects on water structures and ion aggregation. We anticipate that the understanding of large scale ion aggregate structures revealed in this study will be critical for elucidating the specific ion effects on the solubility and conformational stability of co-solute molecules such as proteins in water.

Original languageEnglish
Article number154107
JournalJournal of Chemical Physics
Volume147
Issue number15
DOIs
Publication statusPublished - 2017 Oct 21

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Cations
Hydrogen bonds
Agglomeration
Salts
Ions
salts
cations
Water
hydrogen
water
ions
solubility
Solubility
Molecular dynamics
molecular dynamics
Molecules
Computer simulation
molecules
solutes
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Ion aggregation in high salt solutions. VII. the effect of cations on the structures of ion aggregates and water hydrogen-bonding network. / Choi, Jun Ho; Choi, Hyung Ran; Jeon, Jonggu; Cho, Minhaeng.

In: Journal of Chemical Physics, Vol. 147, No. 15, 154107, 21.10.2017.

Research output: Contribution to journalArticle

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