Journal
COLLOID AND POLYMER SCIENCE
Volume 278, Issue 2, Pages 114-118Publisher
SPRINGER VERLAG
DOI: 10.1007/s003960050019
Keywords
molecular dynamics simulation; nonionic surfactants; interfaces
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With a molecular dynamics computer simulation we investigated the dynamic properties of a monododecyl pentaethylene glycol (C12E5) molecule adsorbed at air/water and oil/water interfaces. In these simulations we investigated the molecular orientation of the surfactant molecules in detail. At the air/water interface the maximum of the C-12 chain tilt angle distribution measured with respect to the water surface is about 50 degrees. This result is in fairly good agreement with neutron reflection experiments of monododecyl glycol ethers at the air/water interface. Al the oil/water interface no significant changes were detected in the molecular orientation. We found that at equilibrium oil molecules penetrate into the hydrophobic monododecyl layer, this was also found by neutron reflection studies of the interactions between C12E5 and dodecane. The observed oil penetration results in an increase in the surface area per surfactant molecule.
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