How the Choice of Force-Field Affects the Stability and Self-Assembly Process of Supramolecular CTA Fibers

In recent years, computational methods have become an essential element of studies focusing on the self-assembly process. Although they provide unique insights, they face challenges, from which two are the most often mentioned in the literature: the temporal and spatial scale of the self-assembly. A less often mentioned issue, but not less...

Transient Supramolecular Hydrogels Formed by Aging-Induced Seeded Self-Assembly of Molecular Hydrogelators

Here, transient supramolecular hydrogels that are formed through simple aging-induced seeded self-assembly of molecular gelators are reported. In the involved molecular self-assembly system, multicomponent gelators are formed from a mixture of precursor molecules and, typically, can spontaneously self-assemble into thermodynamically more...

Nucleation Mechanisms of Self-Assembled Physisorbed Monolayers on Graphite

Coarse-grained molecular dynamics simulations are employed to obtain a detailed view of the formation of long-range ordered lamellar structures of physisorbed self-assembling long functionalized alkanes on graphite. During the self-assembly, two processes take place: Langmuir preferential adsorption and rearrangement on the surface. The...

Mechanism of Ostwald Ripening in 2D Physisorbed Assemblies at Molecular Time and Length Scale by Molecular Dynamics Simulations

Ostwald ripening can improve the long-range order of self-assembled monolayers by the growth of large domains and disassembly of smaller ones. Here, coarse-grained molecular dynamics simulations are used to study the dynamics of the stable assembly and the coarsening of defects of physisorbed monolayers of long-chain functionalized alkanes....