Surfactant Binding to Polymer-Water Interfaces in Atomistic Simulations

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Attractive interactions between additive molecules and particle surfaces are key parameters in the design of waterborne suspensions and coatings. We use atomistic molecular dynamics (MD) simulations to determine the potential of mean force for a commonly used industrial surfactant sodium dodecyl sulfate (SDS) interacting with acrylate latex particles. We investigate how the potential of mean force and binding free energy depend on the amount of SDS adsorbed, solution ionic strength, and presence of other charged groups on the particle surface. We show that the potential of mean force for SDS is a sum of two independent terms, from the hydrophobic surfactant tail and charged headgroup: dragging the surfactant tail into solution contributes a linear potential of about kT per CH2 group, while the headgroup is repelled by like charges on the surface with a potential of about the zeta potential. Commercial acrylate latex particles also bear multivalent charged "hairs" as a remnant of their synthesis. These charged hairs result in a heterogeneously charged surface, for which SDS binds more or less strongly depending on the local environment.

Original languageEnglish (US)
Pages (from-to)7519-7529
Number of pages11
JournalLangmuir
Volume32
Issue number30
DOIs
StatePublished - Aug 2 2016

Fingerprint

Sodium dodecyl sulfate
Surface-Active Agents
Sodium Dodecyl Sulfate
Polymers
Surface active agents
surfactants
sodium sulfates
Water
Latex
polymers
Latexes
water
Particles (particulate matter)
simulation
hair
acrylates
latex
Zeta potential
Ionic strength
Free energy

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry

Cite this

@article{fcc199002be14538a944c0ed90c0fcf9,
title = "Surfactant Binding to Polymer-Water Interfaces in Atomistic Simulations",
abstract = "Attractive interactions between additive molecules and particle surfaces are key parameters in the design of waterborne suspensions and coatings. We use atomistic molecular dynamics (MD) simulations to determine the potential of mean force for a commonly used industrial surfactant sodium dodecyl sulfate (SDS) interacting with acrylate latex particles. We investigate how the potential of mean force and binding free energy depend on the amount of SDS adsorbed, solution ionic strength, and presence of other charged groups on the particle surface. We show that the potential of mean force for SDS is a sum of two independent terms, from the hydrophobic surfactant tail and charged headgroup: dragging the surfactant tail into solution contributes a linear potential of about kT per CH2 group, while the headgroup is repelled by like charges on the surface with a potential of about the zeta potential. Commercial acrylate latex particles also bear multivalent charged {"}hairs{"} as a remnant of their synthesis. These charged hairs result in a heterogeneously charged surface, for which SDS binds more or less strongly depending on the local environment.",
author = "Zifeng Li and Fichthorn, {Kristen Ann} and Milner, {Scott Thomas}",
year = "2016",
month = "8",
day = "2",
doi = "10.1021/acs.langmuir.6b01393",
language = "English (US)",
volume = "32",
pages = "7519--7529",
journal = "Langmuir",
issn = "0743-7463",
publisher = "American Chemical Society",
number = "30",

}

Surfactant Binding to Polymer-Water Interfaces in Atomistic Simulations. / Li, Zifeng; Fichthorn, Kristen Ann; Milner, Scott Thomas.

In: Langmuir, Vol. 32, No. 30, 02.08.2016, p. 7519-7529.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Surfactant Binding to Polymer-Water Interfaces in Atomistic Simulations

AU - Li, Zifeng

AU - Fichthorn, Kristen Ann

AU - Milner, Scott Thomas

PY - 2016/8/2

Y1 - 2016/8/2

N2 - Attractive interactions between additive molecules and particle surfaces are key parameters in the design of waterborne suspensions and coatings. We use atomistic molecular dynamics (MD) simulations to determine the potential of mean force for a commonly used industrial surfactant sodium dodecyl sulfate (SDS) interacting with acrylate latex particles. We investigate how the potential of mean force and binding free energy depend on the amount of SDS adsorbed, solution ionic strength, and presence of other charged groups on the particle surface. We show that the potential of mean force for SDS is a sum of two independent terms, from the hydrophobic surfactant tail and charged headgroup: dragging the surfactant tail into solution contributes a linear potential of about kT per CH2 group, while the headgroup is repelled by like charges on the surface with a potential of about the zeta potential. Commercial acrylate latex particles also bear multivalent charged "hairs" as a remnant of their synthesis. These charged hairs result in a heterogeneously charged surface, for which SDS binds more or less strongly depending on the local environment.

AB - Attractive interactions between additive molecules and particle surfaces are key parameters in the design of waterborne suspensions and coatings. We use atomistic molecular dynamics (MD) simulations to determine the potential of mean force for a commonly used industrial surfactant sodium dodecyl sulfate (SDS) interacting with acrylate latex particles. We investigate how the potential of mean force and binding free energy depend on the amount of SDS adsorbed, solution ionic strength, and presence of other charged groups on the particle surface. We show that the potential of mean force for SDS is a sum of two independent terms, from the hydrophobic surfactant tail and charged headgroup: dragging the surfactant tail into solution contributes a linear potential of about kT per CH2 group, while the headgroup is repelled by like charges on the surface with a potential of about the zeta potential. Commercial acrylate latex particles also bear multivalent charged "hairs" as a remnant of their synthesis. These charged hairs result in a heterogeneously charged surface, for which SDS binds more or less strongly depending on the local environment.

UR - http://www.scopus.com/inward/record.url?scp=84980357044&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84980357044&partnerID=8YFLogxK

U2 - 10.1021/acs.langmuir.6b01393

DO - 10.1021/acs.langmuir.6b01393

M3 - Article

AN - SCOPUS:84980357044

VL - 32

SP - 7519

EP - 7529

JO - Langmuir

JF - Langmuir

SN - 0743-7463

IS - 30

ER -