Investigating the Role of Side Chain Length on the Self-Assembly and Solvation Behavior of Sphere-Rod Amphiphiles: A molecular dynamics study

The self-assembly behaviors of amphiphilic macromolecules with rigid hydrophilic and hydrophobic blocks show different rules of packing during the processes. Particularly, the impact of side chain length on the assembly of these rigid amphiphiles remains largely unexplored. In this work, we compare sphere-rod amphiphiles with varying lengths of side chains connected to the rods to investigate their influence on the self-assembly process. Using all-atom molecular dynamics simulations, we examine how different side chain lengths affect the solvation shell around the rods and influence the overall assembly behavior. Our results provide insight into the structural organization of these molecules in polar solvents, revealing distinct solvation patterns and self-assembly structures depending on side chain length. Furthermore, we have developed a coarse-grained model based on the all-atom simulations to reduce computational costs and enable the study of self-assembly in larger systems. This comparison between molecular scales highlights key factors that govern the assembly and organization of amphiphilic molecules, which will be the focus of this presentation.