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.