Simulation for Supramolecular

A multiscale simulation strategy was proposed to study the curing reaction on the network formation and corresponding mechanical properties of a bio-based epoxy resin composite.

We propose a novel one-pot reaction strategy that can facilitate the inverse design of the shape, breadth, and skew of the MWD in a controlled polymerization.

We show a certain dependence of the polymer chain polydispersity on the heterogeneity of the initiator sites distribution during surface-initiated polymerization.

A kinetic chain growth algorithm for coarse-grained (CG) simulations

Study the interplay between diffusion and curing reaction on the network formation and the corresponding mechanical properties of epoxy resins.

The initiator density, together with the polymerization rate, greatly determines the polymer brush structure, the initiation efficiency, and the graft density, especially when the initiator density is high