Molecularly informed field theoretic models of surfactant formulations

Surfactants are an important class of materials and are widely used in industrial formulations including consumer care products. Their unique aqueous solution behavior stems from self-assembly and complexation, driven by an interplay of hydrophobic and electrostatic interactions. In this work, we present molecularly informed field theoretic models of formulations involving surfactants. We parameterize the field theoretic model from small-scale, atomistic simulations via the relative entropy coarse-graining framework. In a model mixture of surfactants and polyelectrolytes, we predict micelle and mesophase structure development as a function of composition (e.g., charge stoichiometry, ionic surfactant:nonionic surfactant ratio, and salt concentration) and provide new insights into existing experimental results. Furthermore, we demonstrate how these compositional parameters control the concentration at which micelles form, which in turn impacts surfactant interfacial activity.