Langmuir, Vol.16, No.3, 942-946, 2000
Molecular dynamics study of the poly(oxyethylene) surfactant C12E2 and water
Constant pressure and temperature (NPT) molecular dynamics (MD) simulations have been carried out to investigate the properties of a binary mixture of the poly(oxyethylene) surfactant C12E2 and water in its liquid crystalline lamellar phase (L-alpha). The calculated interlamellar spacing and the area per surfactant were found to be in reasonable agreement with X-ray diffraction results. The water molecules were observed to form hydrogen bonded bridged structures linking the oxygen atoms of the same surfactant chain. This interaction leads to a strong preference for the C-C bonds in the headgroup to attain a gauche conformation.
Keywords:MONTE-CARLO SIMULATIONS;POTENTIAL FUNCTIONS;C16EO6/WATERSYSTEM;BILAYER SURFACE;ETHYLENE-GLYCOL;LIQUID;INTERFACE;1;2-DIMETHOXYETHANE;MONOLAYERS;MESOPHASE