Molecular Dynamics Simulation of Surface Properties in Styrene-Based Unsaturated Cardanol Sulfonate Surfactants

The effects of blending
ratio and molecular structure on the interfacial
properties of styrene-based unsaturated cashew phenol sulfonate surfactants
were systematically studied by molecular dynamics simulation. The
research findings demonstrated that the single-benzene-ring system,
characterized by its flexible molecular configuration, is capable
of achieving vertical adsorption arrangement at the interface, forming
high-density molecular packing layers, establishing stable hydrogen-bond
networks, and significantly reducing surface tension. In the blending
system, a higher proportion of the single-benzene-ring component facilitates
the attainment of the optimal equilibrium between flexible chain segments
and rigid structures, thereby enhancing the molecular arrangement
order and solvation at the interface and further improving the overall
performance. The synergistic effect of the quantity of hydrogen bonds
and molecular spatial order is a crucial factor in regulating interfacial
stability. This study offers important theoretical foundations and
methodological support for the molecular design and performance optimization
of biobased surfactants.