"Molecular Dynamics Study of the Poly(oxyethylene) Surfactant C12E2 and Water"
Langmuir, 2000, p. 942-946, Vol. 16, No. 3
Abstract;
Constant pressure and temperature (NPT) molecular dynamics simulations
have been carried out to investigate the properties of a binary mixture
of poly(oxyethylene) surfactant C12E2 and water in its liquid crystalline
lamellar phase (La). 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 head
group to attain a gauche conformation.