Fig. 2
From: Into the Dynamics of a Supramolecular Polymer at Submolecular Resolution
Mechanism of monomer exchange in BTA-C6 fibres in the gas phase or in organic solvent. a A stepwise exchange process: WT-MetaD activated exchange of a monomer (red) from the centre of BTA-C6 24-mers (grey) demonstrates that a defect/breakage must be first created along the stack (A–B transition) from which the monomer can jump out from the fibre (B–C transition). b, c Free-energy surfaces (FESs) for monomer exchange in the gas phase b and organic solvent (c: pentane, C5) as a function of the minimum distance between the activated core and the other ones in the 24-mers, and of core-core coordination (see Supplementary Methods for details). Blue and yellow colours in the FES identify energetically favourable or unfavourable regions respectively, revealing the exchange pathway. The same stepwise exchange mechanism is observed independent of the solvent—going from A to C requires B (creation of a defect)
