Computer simulation studies of surfactant systems

Abstract

Traditionally, surfactant research in industry has relied almost exclusively on experiments. Lately, we have attempted in our laboratory to use computer simulations to complement this experimental effort. Molecular dynamics and Monte Carlo techniques have now become an integral part of surfactants and fluids research, not only offering new insight (primarily of interest to academia), but also enhancing the researcher’s intuition through visualisation of complex systems and providing guidance to the synthesis of novel products, important to industry.

Surfactant assembly and oil solubilization in micellar solutions have been simulated as well as the adsorption of surfactant monolayers at air-water interfaces. These results have lead to novel surfactants with special performance characteristics relevant to laundary detergents.

Simulation of two monolayers showed compression-induced phase transitions and configurational energy hysteresis, which has also been observed experimentally during loading/unloading of solid surfaces. This work provides a good basis to explore novel surfactants with desired frictional characteristics, relevant to, for example, thin film lubrication.