Fig. 5

Internal dynamics of water-soluble BTA supramolecular polymers. a, b Spontaneous incorporation (CG-MD) of a dissolved monomer into fibres (1) and (2) and monomer diffusion between the surface hot spots. Black: minimum distance between the initially dissolved monomer (core) and the other cores in the fibres. Red, blue: monomer coordination (core) to the closest surface hot spot (HS) in fibres (1) a and (2) b, respectively,. After ~1 µs the monomer collapses on the fibre surface and stacks onto a hot spot (coordination rising to 1). Every time that HS coordination drops to 0 the monomer leaves the hot spot and stacks onto another one. c Initial and final (30 µs) snapshots (CG-MD) of fibre (1): BTA cores coloured based on their initial z-displacement, PEG and water beads not shown for clarity. Monomer shifting along the main fibre axis (z) occurs on the surface rather than in the core (black arrows: colour mixing/mismatches). d Average monomer velocity along z in fibre (1) (\(\Delta {\overline v _z}\), calculated respect to the fibre core) as a function of the distance from the fibre centre (error bars: s.e.m.). e, f Monomer shifting along the fibres (∆z): some monomers move back and forth along fibre (1) e, while fibre (2) is more static f