(754c) Mesoscale Modeling of Micellization and Adsorption of Surfactants and Surfactant-like Polymers in Solution: Challenges and Opportunities

Surfactants and surfactant-like amphiphilic polymers play important role in many industrial processes (home and personal care, laundry, paints and coatings, biopharmaceuticals, etc.) In the past two decades, significant progress was achieved in understanding and modeling crucial surfactant properties (critical micellization concentration [CMC], cloud points, adsorption, stabilization of colloidal particles against flocculation, etc.), but many challenges still remain. In this presentation, I will review several popular coarse-grained modeling approaches used to study the surfactant properties in solution, concentrating on the so-called field-based models (self-consistent field theory and density functional theory). I will then discuss the specific industrial applications where such modeling plays an important role in the formulation development, as well as some challenges complicating its wider adoption in the chemical industry.