An ion specific continuum model on ionic surfactant's binary phase diagram in aqueous solution

Yu Shi; Thomas L. Beck

doi:10.1016/j.molliq.2024.125293

An ion specific continuum model on ionic surfactant's binary phase diagram in aqueous solution

Yu Shi
, Thomas L. Beck

National Center for Computational Scienc

Research output: Contribution to journal › Article › peer-review

Abstract

A continuum aggregation model is proposed to account for specific ion effects, enabling accurate phase diagrams calculations for the micellar, cylindrical and lamellar aggregates of sodium/potassium carboxylate surfactants in aqueous solution across a range of temperatures. Three groups of concentrations at distinctive temperatures are fitted to build empirical temperature dependence given the limited availability of relevant experimental measurements. The specific ion effects are manifested in the aggregates' surface tension as well as in the distributions of counter-ions' concentrations in the vicinity of the aggregates. The aggregates' geometric sizes are well-reproduced. The differential evolution algorithm is applied to address boundary conditions of the electrostatic potential, aggregate size optimization as well as the equilibrium of monomers transferring between the aggregate and aqueous region.

Original language	English
Article number	125293
Journal	Journal of Molecular Liquids
Volume	408
DOIs	https://doi.org/10.1016/j.molliq.2024.125293
State	Published - Aug 15 2024

Funding

We gratefully acknowledge National Science Foundation grant CHE-1955161. The computations were performed at the Ohio Supercomputer Center. Yu Shi acknowledges the support of the College of Arts and Sciences at the University of Cincinnati. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. Notice: This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (https://www.energy.gov/doe-public-access-plan).

Keywords

Aqueous solution
Specific ion's effects
Surface tension
Surfactant aggregate
Surfactant binary phase diagrams

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10.1016/j.molliq.2024.125293

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title = "An ion specific continuum model on ionic surfactant's binary phase diagram in aqueous solution",

abstract = "A continuum aggregation model is proposed to account for specific ion effects, enabling accurate phase diagrams calculations for the micellar, cylindrical and lamellar aggregates of sodium/potassium carboxylate surfactants in aqueous solution across a range of temperatures. Three groups of concentrations at distinctive temperatures are fitted to build empirical temperature dependence given the limited availability of relevant experimental measurements. The specific ion effects are manifested in the aggregates' surface tension as well as in the distributions of counter-ions' concentrations in the vicinity of the aggregates. The aggregates' geometric sizes are well-reproduced. The differential evolution algorithm is applied to address boundary conditions of the electrostatic potential, aggregate size optimization as well as the equilibrium of monomers transferring between the aggregate and aqueous region.",

keywords = "Aqueous solution, Specific ion's effects, Surface tension, Surfactant aggregate, Surfactant binary phase diagrams",

author = "Yu Shi and Beck, \{Thomas L.\}",

note = "Publisher Copyright: {\textcopyright} 2024 Elsevier B.V.",

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doi = "10.1016/j.molliq.2024.125293",

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N2 - A continuum aggregation model is proposed to account for specific ion effects, enabling accurate phase diagrams calculations for the micellar, cylindrical and lamellar aggregates of sodium/potassium carboxylate surfactants in aqueous solution across a range of temperatures. Three groups of concentrations at distinctive temperatures are fitted to build empirical temperature dependence given the limited availability of relevant experimental measurements. The specific ion effects are manifested in the aggregates' surface tension as well as in the distributions of counter-ions' concentrations in the vicinity of the aggregates. The aggregates' geometric sizes are well-reproduced. The differential evolution algorithm is applied to address boundary conditions of the electrostatic potential, aggregate size optimization as well as the equilibrium of monomers transferring between the aggregate and aqueous region.

AB - A continuum aggregation model is proposed to account for specific ion effects, enabling accurate phase diagrams calculations for the micellar, cylindrical and lamellar aggregates of sodium/potassium carboxylate surfactants in aqueous solution across a range of temperatures. Three groups of concentrations at distinctive temperatures are fitted to build empirical temperature dependence given the limited availability of relevant experimental measurements. The specific ion effects are manifested in the aggregates' surface tension as well as in the distributions of counter-ions' concentrations in the vicinity of the aggregates. The aggregates' geometric sizes are well-reproduced. The differential evolution algorithm is applied to address boundary conditions of the electrostatic potential, aggregate size optimization as well as the equilibrium of monomers transferring between the aggregate and aqueous region.

KW - Aqueous solution

KW - Specific ion's effects

KW - Surface tension

KW - Surfactant aggregate

KW - Surfactant binary phase diagrams

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DO - 10.1016/j.molliq.2024.125293

M3 - Article

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SN - 0167-7322

VL - 408

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

M1 - 125293

ER -

An ion specific continuum model on ionic surfactant's binary phase diagram in aqueous solution

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