A molecular dynamics simulation of the structure of sodium lauryl ether sulfate and poly(vinyl alcohol) at the air/water interface

Abstract

The influence of a poly(vinyl alcohol) (PVA) molecule on the air/water interfacial structure of adsorbed sodium lauryl ether sulfate with one polyethylene oxide group (SLE1S) was investigated using molecular dynamics simulations. Increasing SLE1S surface density increases the interface thickness and forces both SLE1S and PVA molecules to migrate towards the air (actually vacuum) to different degrees. While most surfactants, when dilute, align parallel with the interface, increasing surfactant surface density forces tail groups gradually to align more perpendicularly to the interface. The three types of oxygen atoms in the SLE1S head group, i.e. the ionic, ester and ether oxygen atoms, form three distinct hydration shells, with PVA monomers appearing both within these shells and between the second and third shell due to its own hydrogen bonding with water and excluded volume of surfactant and water. The ionic oxygen atoms form more hydrogen bonds with water molecules and PVA than do the ester and ether oxygen atoms. The addition of PVA decreases slightly the number of hydrogen bonds between the surfactant oxygen atoms and the water molecules, as PVA chains form new hydrogen bonds with both of them. With increasing surfactant concentration, the PVA is pushed away from the bulk water, decreasing the number of the hydrogen bonds between it and water. These results are relevant to the use of polymers to aid surfactant in aqueous foaming applications.