Langmuir monolayers with internal dipoles

Understanding phase behavior using Monte Carlo simulations

Christopher B. George, Mark A Ratner, Igal Szleifer

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

A coarse-grained, rigid-rod model that includes steric interactions and an internal dipole is used to study monolayers of surfactant molecules tethered to a flat interface. Monte Carlo simulations are performed in the canonical ensemble for a range of high-density configurations with varying degrees of dipole strength. Both a melting transition and a tilting transition are observed, and the dependence of the transitions on the surfactant molecules' internal dipoles is examined. Simulation results indicate that at high packing densities, the monolayers exist in a frustrated state due to dipole-dipole repulsions and steric interactions. Tilting of the surfactant molecules increases the magnitude of the dipole-dipole attractions and lowers the overall system energy, but is limited by steric repulsions. In simulations with higher dipole strengths, the melting and tilting transitions are found to be coupled. The formation of nanodomains with increased collective tilt and positional order in these systems suggests a possible mechanism for the coupling.

Original languageEnglish
Article number014703
JournalJournal of Chemical Physics
Volume132
Issue number1
DOIs
Publication statusPublished - 2010

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monomolecular films
Phase behavior
Surface-Active Agents
Monolayers
dipoles
Freezing
Molecules
Melting
simulation
surfactants
melting
molecules
Monte Carlo simulation
packing density
attraction
rods
interactions
configurations

ASJC Scopus subject areas

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

Cite this

Langmuir monolayers with internal dipoles : Understanding phase behavior using Monte Carlo simulations. / George, Christopher B.; Ratner, Mark A; Szleifer, Igal.

In: Journal of Chemical Physics, Vol. 132, No. 1, 014703, 2010.

Research output: Contribution to journalArticle

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