Simulations of the 2D self-assembly of tripod-shaped building blocks

Abstract

We introduce a molecular dynamics (MD) coarse-grained model for the description of tripod building blocks. This model has been used by us already for linear, V-shape, and tetratopic molecules. We wanted to further extend its possibilities to trifunctional molecules to prove its versatility. For the chosen systems we have also compared the MD results with Monte Carlo results on a triangular lattice. We have shown that the constraints present in the latter method can enforce the formation of completely different structures, not reproducible with off-lattice simulations. In addition to that, we have characterized the obtained structures regarding various parameters such as theoretical diffraction pattern and average association number.

Order–Disorder Transition of Two-Dimensional Molecular Networks through a Stoichiometric Design

“…The simulation details can be found in the Methods and Supporting Note 5. This technique was revealed previously to be very effective in predicting various one-component molecular architectures on surfaces. , Here, we built a coarse-grained MD model of the adsorbed overlayer comprising molecules A and B . In this model, the driving forces for the formation of network structures were directional interactions between terminal functional groups of the arms of the contributing tectons so that our experimental observations were reproduced as shown in Figure .…”

“…The molecules used in the simulations were modeled as rigid tripod-shaped units with active centers, as shown in Figure S8. All of the simulation parameters were carefully adjusted to guarantee that each active site of A and B was able to provide only one bond with a neighboring molecule, as demonstrated in our previous works. , The detailed parameters can be found in Supporting Note 5. To model the network formation, a set of N molecules of a given type was in a square box with a side L and the temperature T was fixed.…”