Anomalous Phase Behaviors of Monolayer NaCl Aqueous Solutions Induced by Effective Coulombic Interactions within Angstrom-Scale Slits

Xiaorong Zhao, Yuying Liu, Dongdong Lin, Weiduo Zhu, Nan Ma, Wen Wu Xu, Wenhui Zhao, Yunxiang Sun, Xiao Cheng Zeng

Research output: Contribution to journalArticlepeer-review

Abstract

Interests in subnanofluidic devices have called for molecular dynamics (MD) simulation studies of the thermodynamic behavior of monolayer salt solution within angstrom-scale slits. However, it still remains a grand challenge to accurately describe the Coulombic interactions by incorporating the effects of charge transfer and electronic dielectric screening. Herein, by using the electronic continuum model, where the effective ion charges are fine-tuned with a scaling factor of λ, we present simulation evidence that the effective Coulombic interactions among Na+/Cl- ions can strongly affect the behavior of monolayer ionic aqueous solution. Our microsecond-scale MD simulations show that only the counterions with moderate effective charges (0.3 ≤ λ ≤ 0.8) can dissolve in monolayer water, whereas the high effective charges (λ ≥ 0.85) induce ions to assemble into monolayer nanocrystals, and ions with the low effective charges (λ ≤ 0.2) exhibit gas-like nanobubble. These findings could provide deeper insights into the physical chemistry behind subnanofluidic iontronic devices.

Original languageEnglish (US)
Pages (from-to)2704-2710
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume13
Issue number12
DOIs
StatePublished - Mar 31 2022

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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