2025 AIChE Annual Meeting

(721g) Molecular Simulations of Mikto-Grafted Bottlebrush Surfactants at Liquid Crystal-Aqueous Interfaces

Authors

Ivana Herrera, The University of Texas at San Antonio
Liquid crystals (LCs) exhibit a unique combination of fluidity and orientational order, making them highly adaptable materials for a broad spectrum of applications. The introduction of geometric constraints in LC emulsions has further expanded their potential, particularly in sensing, adaptive materials, and additive manufacturing. A crucial factor in the stability and performance of LC emulsions is the selection of surfactants, which govern interfacial interactions and molecular alignment. While conventional surfactants have been used to stabilize liquid-liquid interfaces, recent studies have highlighted the superior performance of bottlebrush surfactants in enhancing interfacial mechanical strength and stability. This study employs coarse-grained molecular simulations to systematically investigate the effects of bottlebrush surfactant composition and concentration on the stability and ordering of LC-water interfaces. Two distinct cases were analyzed: planar and spherical LC-aqueous interfaces. The curved geometry of droplets amplifies interfacial interactions, leading to a greater surfactant-induced structural reorganization compared to planar films. Capturing these molecular-level interactions provides insight into the role of surfactant architecture in modulating LC emulsions.