Issue 47, 2021

Homogeneous nucleation of NaCl in supersaturated solutions

Abstract

The seeding method is an approximate approach to investigate nucleation that combines molecular dynamics simulations with classical nucleation theory. Recently, this technique has been successfully implemented in a broad range of nucleation studies. However, its accuracy is subject to the arbitrary choice of the order parameter threshold used to distinguish liquid-like from solid-like molecules. We revisit here the crystallization of NaCl from a supersaturated brine solution and show that consistency between seeding and rigorous methods, like Forward Flux Sampling (from previous work) or spontaneous crystallization (from this work), is achieved by following a mislabelling criterion to select such threshold (i.e. equaling the fraction of the mislabelled particles in the bulk parent and nucleating phases). This work supports the use of seeding to obtain fast and reasonably accurate nucleation rate estimates and the mislabelling criterion as one giving the relevant cluster size for classical nucleation theory in crystallization studies.

Graphical abstract: Homogeneous nucleation of NaCl in supersaturated solutions

Article information

Article type
Paper
Submitted
12 May 2021
Accepted
02 Nov 2021
First published
05 Nov 2021

Phys. Chem. Chem. Phys., 2021,23, 26843-26852

Homogeneous nucleation of NaCl in supersaturated solutions

C. P. Lamas, J. R. Espinosa, M. M. Conde, J. Ramírez, P. Montero de Hijes, E. G. Noya, C. Vega and E. Sanz, Phys. Chem. Chem. Phys., 2021, 23, 26843 DOI: 10.1039/D1CP02093E

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements