Molecular dynamics simulation of nanodroplet spreading enhanced by linear surfactants

Hye Young Kim, Yong Qin, Kristen Ann Fichthorn

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

We utilize molecular dynamics simulations to probe the surfactant-mediated spreading of a Lennard-Jones liquid droplet on a solid surface. The surfactants are linear hexamers that are insoluble in the liquid and reduce the surface tension of the liquid-vapor interface. We study how the interaction of the surfactant hexamers with the solid substrate influences spreading, as well as the dependence of spreading on surfactant concentration. We find that the spreading speed is strongly influenced by the attraction of the hydrophobic surfactant tail to the solid surface. When this attraction is sufficiently strong, surfactant molecules partition to the liquid-solid interface and facilitate spreading. This partitioning can lead to an inhomogeneous distribution of surfactant over the liquid-vapor interface, which could drive the Marangoni convection. We also observe that the surfactant molecules can assemble into micelles on the solid surface. The repulsion between micelles at the liquid-solid interface can lead to break-off and migration of the micelles from the liquid-solid to the gas-solid interface and spreading is facilitated in this way. Our model system contains features that are believed to underlie superspreading in experimental studies of droplet spreading.

Original languageEnglish (US)
Article number174708
JournalJournal of Chemical Physics
Volume125
Issue number17
DOIs
StatePublished - Nov 13 2006

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Surface-Active Agents
Molecular dynamics
surfactants
molecular dynamics
Computer simulation
Liquids
Micelles
simulation
solid surfaces
micelles
liquid-vapor interfaces
liquid-solid interfaces
attraction
liquids
Vapors
gas-solid interfaces
Marangoni convection
Molecules
Surface tension
molecules

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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abstract = "We utilize molecular dynamics simulations to probe the surfactant-mediated spreading of a Lennard-Jones liquid droplet on a solid surface. The surfactants are linear hexamers that are insoluble in the liquid and reduce the surface tension of the liquid-vapor interface. We study how the interaction of the surfactant hexamers with the solid substrate influences spreading, as well as the dependence of spreading on surfactant concentration. We find that the spreading speed is strongly influenced by the attraction of the hydrophobic surfactant tail to the solid surface. When this attraction is sufficiently strong, surfactant molecules partition to the liquid-solid interface and facilitate spreading. This partitioning can lead to an inhomogeneous distribution of surfactant over the liquid-vapor interface, which could drive the Marangoni convection. We also observe that the surfactant molecules can assemble into micelles on the solid surface. The repulsion between micelles at the liquid-solid interface can lead to break-off and migration of the micelles from the liquid-solid to the gas-solid interface and spreading is facilitated in this way. Our model system contains features that are believed to underlie superspreading in experimental studies of droplet spreading.",
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Molecular dynamics simulation of nanodroplet spreading enhanced by linear surfactants. / Kim, Hye Young; Qin, Yong; Fichthorn, Kristen Ann.

In: Journal of Chemical Physics, Vol. 125, No. 17, 174708, 13.11.2006.

Research output: Contribution to journalArticle

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AB - We utilize molecular dynamics simulations to probe the surfactant-mediated spreading of a Lennard-Jones liquid droplet on a solid surface. The surfactants are linear hexamers that are insoluble in the liquid and reduce the surface tension of the liquid-vapor interface. We study how the interaction of the surfactant hexamers with the solid substrate influences spreading, as well as the dependence of spreading on surfactant concentration. We find that the spreading speed is strongly influenced by the attraction of the hydrophobic surfactant tail to the solid surface. When this attraction is sufficiently strong, surfactant molecules partition to the liquid-solid interface and facilitate spreading. This partitioning can lead to an inhomogeneous distribution of surfactant over the liquid-vapor interface, which could drive the Marangoni convection. We also observe that the surfactant molecules can assemble into micelles on the solid surface. The repulsion between micelles at the liquid-solid interface can lead to break-off and migration of the micelles from the liquid-solid to the gas-solid interface and spreading is facilitated in this way. Our model system contains features that are believed to underlie superspreading in experimental studies of droplet spreading.

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