Surfactant aggregation at a hydrophobic surface

Article Abstract:

A study was conducted to analyze the morphology of monolayers of the cationic surfactant cetyltrimethylammonium bromide at the interface between a hydrophobic substrate and an aqueous solution. Molecular dynamic simulations were utilized to carry out the analysis. Experimental results indicated that periodicity was about twice the surfactant chain length. In addition, the density profiles were not symmetric about the center of the system.

Usage, Monomolecular films, Cations

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Molecular dynamics study of the effect of surfactant on a biomembrane

Article Abstract:

Constant pressure and temperature (NPT) molecular dynamics (MD) simulations have been performed to understand the effects of surfactants on membrane properties. A strong interaction between the surfactant headgroup and the lipid zwitterionic phosphocholine (PC) group is identified, which leads to a significant change in the orientation of the P (super -) --> N (super +) headgroup dipole toward the bilayer interior.

Surface active agents, Surface Active Agent Manufacturing, Observations

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A coarse grain model for phospholipid simulations

Article Abstract:

A coarse grain model for phospholipids is systematically parameterized to mimic structural properties obtained from an atomistic simulation of a dimyristoylphosphatidylcholine bilayer. The model is sufficiently fast to permit the simulation of the self-assembly of the bilayer starting from a random configuration.

Phospholipids, Chemical bonds, Structure

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