Molecular gels are formed by supramolecular assembly of low molecular weight gelators (LMWGs) in organic solvents and water. Despite significant advances made in the field, our understanding of how gelator molecules lead to complex self-assembled fibrillar network (SAFIN) is rather poor. Here, we will present combined classical and DFT molecular simulation techniques that provide insights into the early stage assembly of self-assembled fibrillar network (SAFIN) of 12-Hydroxyoctadecanamide (HSA) in octane. Molecular dynamics simulations reveal that dimer distributions and fiber dimensions do not vary much with system size and concentration. We observed different fiber morphology in the simulations respectively cylindrical fiber, tape like fiber, junction zones. Typical cylindrical fiber dimers are found from 2.5 to 3.2 nm. Tape like fibers are 6.2 to 8.6 nm in width and 2.5 to 2.8 nm in depth. We also found branched and mesh like network in aggregations, which is essential for immobilizing solvent to make system viscous like solid materials or gel.

Probing the early stage of aggregation of low molecular weight gelator (12-hydroxyoctadecanamide) in organic solvents

2019 Fall National Meeting

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