Systematic Parameterization of Ion–Surfactant Interactions in Dissipative Particle Dynamics Using Setschenow Coefficients

[Image: see text] Dissipative particle dynamics (DPD) simulations of nonionic surfactants with an added salt show that the Setschenow relationship is reproduced; that is, the critical micelle concentration is log-linearly dependent on the added salt concentration. The simulated Setschenow coefficien...

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Autores principales: Lavagnini, Ennio, Cook, Joanne L., Warren, Patrick B., Hunter, Christopher A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9098171/
https://www.ncbi.nlm.nih.gov/pubmed/35290050
http://dx.doi.org/10.1021/acs.jpcb.2c00101
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author Lavagnini, Ennio
Cook, Joanne L.
Warren, Patrick B.
Hunter, Christopher A.
author_facet Lavagnini, Ennio
Cook, Joanne L.
Warren, Patrick B.
Hunter, Christopher A.
author_sort Lavagnini, Ennio
collection PubMed
description [Image: see text] Dissipative particle dynamics (DPD) simulations of nonionic surfactants with an added salt show that the Setschenow relationship is reproduced; that is, the critical micelle concentration is log-linearly dependent on the added salt concentration. The simulated Setschenow coefficients depend on the DPD bead–bead repulsion amplitudes, and matching to the experimentally determined values provides a systematic method to parameterize the interactions between salt ion beads and surfactant beads. The optimized ion-specific interaction parameters appear to be transferrable and follow the same trends as the empirical Hofmeister series.
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spelling pubmed-90981712022-05-13 Systematic Parameterization of Ion–Surfactant Interactions in Dissipative Particle Dynamics Using Setschenow Coefficients Lavagnini, Ennio Cook, Joanne L. Warren, Patrick B. Hunter, Christopher A. J Phys Chem B [Image: see text] Dissipative particle dynamics (DPD) simulations of nonionic surfactants with an added salt show that the Setschenow relationship is reproduced; that is, the critical micelle concentration is log-linearly dependent on the added salt concentration. The simulated Setschenow coefficients depend on the DPD bead–bead repulsion amplitudes, and matching to the experimentally determined values provides a systematic method to parameterize the interactions between salt ion beads and surfactant beads. The optimized ion-specific interaction parameters appear to be transferrable and follow the same trends as the empirical Hofmeister series. American Chemical Society 2022-03-15 2022-03-24 /pmc/articles/PMC9098171/ /pubmed/35290050 http://dx.doi.org/10.1021/acs.jpcb.2c00101 Text en © 2022 American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Lavagnini, Ennio
Cook, Joanne L.
Warren, Patrick B.
Hunter, Christopher A.
Systematic Parameterization of Ion–Surfactant Interactions in Dissipative Particle Dynamics Using Setschenow Coefficients
title Systematic Parameterization of Ion–Surfactant Interactions in Dissipative Particle Dynamics Using Setschenow Coefficients
title_full Systematic Parameterization of Ion–Surfactant Interactions in Dissipative Particle Dynamics Using Setschenow Coefficients
title_fullStr Systematic Parameterization of Ion–Surfactant Interactions in Dissipative Particle Dynamics Using Setschenow Coefficients
title_full_unstemmed Systematic Parameterization of Ion–Surfactant Interactions in Dissipative Particle Dynamics Using Setschenow Coefficients
title_short Systematic Parameterization of Ion–Surfactant Interactions in Dissipative Particle Dynamics Using Setschenow Coefficients
title_sort systematic parameterization of ion–surfactant interactions in dissipative particle dynamics using setschenow coefficients
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9098171/
https://www.ncbi.nlm.nih.gov/pubmed/35290050
http://dx.doi.org/10.1021/acs.jpcb.2c00101
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