Self-assembly and friction of glycerol monooleate and its hydrolysis products in bulk and confined non-aqueous solvents.

ABSTRACT

Atomistic molecular dynamics simulations are used to study the self-assembly and friction of glycerol monooleate mixed with oleic acid, glycerol, calcium oleate, or water in n-heptane and toluene solvents. The aim is to determine how chemical degradation products of glycerol monooleate could lead to changes in structural and frictional properties. In bulk solution, almost all mixtures studied contain self-assembled reverse micelles. Under confinement between sheared mica surfaces, the reverse micelles disintegrate, but the distribution of molecules between the surfaces and the centre of the fluid layer depends sensitively on the chemical composition, with more polar mixtures showing stronger adsorption. The measured kinetic friction coefficient is correlated with the extent of surface adsorption while degradation products lead to increases in the friction coefficient in most cases, all changes are more pronounced when there is less surface adsorption.