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Using osmotic pressure simulations to test potentials for ions

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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.

Graphical abstract: Using osmotic pressure simulations to test potentials for ions

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Article information


Submitted
22 May 2020
Accepted
14 Sep 2020
First published
16 Sep 2020

Soft Matter, 2020, Advance Article
Article type
Paper

Using osmotic pressure simulations to test potentials for ions

C. Gillespie and S. T. Milner, Soft Matter, 2020, Advance Article , DOI: 10.1039/D0SM00957A

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