Homogeneous nucleation of NaCl in supersaturated solutions

Autor: Jorge R. Espinosa, Jorge Ramirez, M. M. Conde, Eva G. Noya, Cintia Pulido Lamas, Eduardo Sanz, P. Montero de Hijes, Carlos Vega
Přispěvatelé: Agencia Estatal de Investigación (España), Ministerio de Economía y Competitividad (España), Ministerio de Educación y Formación Profesional (España), Ayuntamiento de Madrid, Red Española de Supercomputación, Ministerio de Ciencia e Innovación (España), Comunidad de Madrid, Universidad Politécnica de Madrid
Rok vydání: 2021
Předmět:
Zdroj: Digital.CSIC. Repositorio Institucional del CSIC
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ISSN: 1463-9084
1463-9076
DOI: 10.1039/d1cp02093e
Popis: 10 pags., 7 figs., 2 tabs.
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.
This project has been funded by grants FIS2016-78117-P and PID2019-105898GB-C21 of MEC. E. G. N. thanks Agencia Estatal de Investigacion and Fondo Europeo de Desarrollo Regional (FEDER), Grant No FIS2017-89361-C3-2-P. C. P. L. thanks Ministerio de Educacion y Formacio´n Profesional for a predoctoral Formacion Profesorado Universitario Grant No. FPU18/03326 and also Ayuntamiento de Madrid for a Residencia de Estudiantes grant. The authors acknowledge the computer resources and technical assistance provided by RES. PMdH acknowledges financial support from the FPI grant no. BES6712017-080074. J. R. E. acknowledges funding from the Oppenheimer Research fellowship and the Roger Ekins Research Fellowship of Emmanuel College. M. M. C. thanks financial support from PID2019-105898GA-C22 of the MICINN and CAM and UPM through the CavitieS project No. APOYOJOVENES-01HQ1S-129-B5E4MM from ‘‘Accion financiada por la Comunidad de Madrid en el marco del Convenio Plurianual con la Universidad Politecnica de Madrid en la linea de actuacion estimulo a la investigacion de jovenes doctores’’. The authors gratefully acknowledge Universidad Politecnica de Madrid (www.upm.es) for providing computing resources on Magerit Supercomputer.
Databáze: OpenAIRE
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