Using osmotic pressure simulations to test potentials for ions

Colin Gillespie, Scott T. Milner

Research output: Contribution to journalArticlepeer-review

Abstract

This paper presents a new method to simulate the osmotic pressure of an ionic solution. Previous simulation methods confine ions between walls, and the osmotic pressure is inferred from the force required to maintain this confinement. In this work, we impose a harmonic potential on the ions to form a nonuniform concentration profile in the solution. As this profile arises from the force balance of the harmonic potential with the osmotic pressure, it can be used to determine the osmotic pressure across the entire concentration profile. This method can be performed without specialized programming, making it accessible to the general user. Using our method, we find that standard potentials for Na+ and Cl- ions need adjustments to be consistent with experimental osmotic pressure at high concentrations.

Original languageEnglish (US)
Pages (from-to)9816-9821
Number of pages6
JournalSoft matter
Volume16
Issue number42
DOIs
StatePublished - Nov 14 2020

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics

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