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Molecular simulation of self-assembly of hydrophilic functionalized aromatics in aqueous solutions

This study identifies mechanisms of self-assembly of hydrophilic functionalized aromatic molecules—a distinct class of lyotropic materials. Results from molecular dynamics studies used to understand the moieties of the lyotropic molecule that affect the structure are consistent with experimental observations of these self-assembled structures. Coulombic forces, dominated by π–π interactions drives the self-assembly of this class of materials. Intra-molecular configurations of the aromatic rings—the extent of torsion or bending between the rings—as well as the structure of functional groups connected to the rings affect the self-assembled structures. In addition, the chemistry of the functional groups also affects how the molecules are oriented as they self assemble. Molecular modeling provides insight into design of these molecules.