Ion aggregation in high salt solutions: Ion network versus ion cluster

Seongheun Kim, Heejae Kim, Jun Ho Choi, Minhaeng Cho

Research output: Contribution to journalArticlepeer-review

52 Citations (Scopus)


The critical aggregation phenomena are ubiquitous in many self-assembling systems. Ions in high salt solutions could also spontaneously form larger ion aggregates, but their effects on hydrogen-bond structures in water have long been controversial. Here, carrying out molecular dynamics (MD) simulation studies of high salt solutions and comparing the MD simulation results with infrared absorption and pump-probe spectroscopy of O-D stretch mode of HDO in highly concentrated salt solutions and 13C-NMR chemical shift of S13CN- in KSCN solutions, we find evidence on the onset of ion aggregate and large-scale ion-ion network formation that concomitantly breaks water hydrogen-bond structure in certain salt solutions. Despite that these experimental results cannot provide direct evidence on the three-dimensional morphological structures of ion aggregates, they serve as reference data for verifying MD simulation methods. The MD results suggest that disrupted water hydrogen-bond network is intricately intertwined with ion-ion network. This further shows morphological variation of ion aggregate structures from ion cluster to ion network in high salt solutions that are interrelated to the onset of macroscopic aggregate formation and the water hydrogen-bond structure making and breaking processes induced by Hofmeister ions.

Original languageEnglish
Article number124510
JournalJournal of Chemical Physics
Issue number12
Publication statusPublished - 2014 Sept 28

Bibliographical note

Publisher Copyright:
© 2014 AIP Publishing LLC.

ASJC Scopus subject areas

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


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