Multiscale simulation of surfactant self assembly: An Integrated Particle And Field-Theoretic Simulation Approach

Surfactants self assemble into structures important for many soft matter applications. Resolving the self-assembled structures requires well-equilibrated, large scale simulations, but the sensitivity of surfactant self assembly to chemical details necessitates high-resolution, chemically accurate approaches. Here, we present a new strategy to tackle this multiscale modeling challenge by combining the strengths of both particle and field-theoretic simulations. Field theoretic simulations are uniquely suited to the rigorous study of large scale self assembly behaviors that are oftentimes inaccessible to all-atom simulations. However, the predictive power of field theoretic simulations are limited by the challenge of parameterizing its coarse grained, emergent (e.g. chi) parameters. Using sodium dodecyl sulfate as a model charged surfactant, we show how the chemical detail embodied by all atom simulations can be efficiently transferred to coarse-grained simulations with quantitative accuracy. Consequently, we are able to make de-novo, chemically faithful predictions of surfactant self assembly, such as the dependence of wormlike micelle shape and the critical micelle concentration on temperature and added salt.