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

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...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2018, Vol.20 (26), p.17648-17657
Main Authors: Bradley-Shaw, Joshua L, Camp, Philip J, Dowding, Peter J, Lewtas, Ken
Format: Article
Language:English
Subjects:
Adsorption
Chemical composition
Coefficient of friction
Correlation analysis
Degradation
Friction
Glycerol
Heptanes
Kinetic friction
Molecular chains
Molecular dynamics
Oleic acid
Organic chemistry
Reverse micelles
Self-assembly
Solvents
Surface chemistry
Toluene
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Summary: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c8cp01785a