Immersion depth of surfactants at the free water surface: A computer simulation and ITIM analysis study

Nóra Abrankó-Rideg, Mária Darvas, G. Horvai, P. Jedlovszky

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

The adsorption layer of five different surfactants, namely, pentanol, octanol, dodecanol, dodecyl trimethyl ammonium chloride, and sodium dodecyl sulfate, has been analyzed on the basis of molecular dynamics simulation results at two surface densities, namely, 1 and 4 μmol/m2. The analyses have primarily focused on the question of how deeply, in terms of atomistic layers, the different surfactant molecules are immersed into the aqueous phase. The orientation and conformation of the surfactant molecules have also been analyzed. The obtained results reveal a clear difference between the immersion behavior of the alcoholic and ionic surfactants. Thus, alcoholic surfactants are found to be located right at the water surface, their apolar tails not being considerably immersed into the aqueous phase and the alcoholic headgroups being preferentially located in the surface layer of water. Ionic surfactants are immersed several layers deep into the aqueous phase, with headgroup atoms reaching the sixth-eighth and tail carbon atoms reaching the third-fourth subsurface layer in several cases. The observed difference is related, on the one hand, to the ability of the alcoholic surfactants of substituting surface water molecules in their lateral hydrogen bonding network at the water surface and that of their apolar tails for replacing dangling hydrogens and, on the other hand, to the energetic gain of the ionic headgroups if they are fully hydrated rather than being in contact with hydrocarbon tail groups.

Original languageEnglish
Pages (from-to)8733-8746
Number of pages14
JournalJournal of Physical Chemistry B
Volume117
Issue number29
DOIs
Publication statusPublished - Jul 25 2013

Fingerprint

surface water
Surface-Active Agents
submerging
Surface active agents
computerized simulation
surfactants
Water
Computer simulation
Molecules
Dodecanol
Pentanols
Octanols
molecules
Atoms
ammonium chlorides
Sodium dodecyl sulfate
hydrogen
Hydrocarbons
sodium sulfates
Surface waters

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Materials Chemistry
  • Surfaces, Coatings and Films

Cite this

Immersion depth of surfactants at the free water surface : A computer simulation and ITIM analysis study. / Abrankó-Rideg, Nóra; Darvas, Mária; Horvai, G.; Jedlovszky, P.

In: Journal of Physical Chemistry B, Vol. 117, No. 29, 25.07.2013, p. 8733-8746.

Research output: Contribution to journalArticle

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