Using Dissipative Particle Dynamics to study surfactant phase diagrams

Surfactants are present in a huge number of everyday household items, yet despite their ubiquity we have little understanding of their full phase behaviour. Simulation is a powerful tool in elucidating the mechanisms and... [ view full abstract ]

Surfactants are present in a huge number of everyday household items, yet despite their ubiquity we have little understanding of their full phase behaviour. Simulation is a powerful tool in elucidating the mechanisms and molecular characteristics that are involved in mesophase formation and stability. Here we present our work using the Dissipative Particle Dynamics simulation technique to probe the phase behaviour of complex surfactant mixtures that are industrially relevant.

Dissipative particle dynamics is a powerful predictive tool, allowing one to readily simulate at the mesoscale with chemically tractable coarse grained models, thus ideal for studying phase behaviour. Having parameterised a model for sodium dodecyl sulphate, we find it readily extends to describe other anionic surfactants such as the linear alkylbenzene sulphonate and alkylether sulphonate families.

We are building on our success in capturing the behaviour of surfactants by developing a method to automate the parameterisation of DPD models. With this tool at our disposal, we can rapidly investigate how addition of polymer and small-molecule additives affects surfactant phase behaviour.