Fig. 4. Coarse-grained model of self-assembling supramolecular polymers.

a Molecular structure of a BTA monomer core (top), which can be decorated with generic (e.g., solvophilic) side chains. Bottom: CG model of a BTA-like solvophilic monomer (left), which interacts directionally with monomers of the same specie (right). b Snapshot of BTA fibres formed spontaneously after t_CG = 20 μs of CG-MD, starting from 500 dispersed BTA monomers. A single fibre is highlighted and reported in the frame on the left. c Time evolution of the assembly-size populations (in percentage of monomers) for the BTA model at T = 320 K (top) and M model with ϵ = 45 kJ mol⁻¹ (bottom) at the equilibrium. d Distribution of assemblies of different sizes (percentage over the average number of assemblies) for different BTA and M systems. e Cumulative molecular traffic (left) and flux (right)⁵⁵ vs. time for different BTA and M systems at the equilibrium (same colours of (d)).