Open AccessInto the Dynamics of a Supramolecular Polymer at Submolecular Resolution
Author(s) -
Davide Bochicchio,
Matteo Salvalaglio,
Giovanni M. Pavan
Publication year - 2017
Publication title -
nature communications
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.559
H-Index - 365
ISSN - 2041-1723
DOI - 10.1038/s41467-017-00189-0
Subject(s) - supramolecular chemistry , monomer , supramolecular polymers , polymer , molecular dynamics , resolution (logic) , kinetics , supramolecular assembly , materials science , chemical physics , dynamics (music) , nanotechnology , chemistry , computer science , crystallography , computational chemistry , crystal structure , physics , quantum mechanics , composite material , acoustics , artificial intelligence
To rationally design supramolecular polymers capable of self-healing or reconfiguring their structure in a dynamically controlled way, it is imperative to gain access into the intrinsic dynamics of the supramolecular polymer (dynamic exchange of monomers) while maintaining a high-resolution description of the monomer structure. But this is prohibitively difficult at experimental level. Here we show atomistic, coarse-grained modelling combined with advanced simulation approaches to characterize the molecular mechanisms and relative kinetics of monomer exchange in structural variants of a synthetic supramolecular polymer in different conditions. We can capture differences in supramolecular dynamics consistent with the experimental observations, revealing that monomer exchange in and out the fibres originates from the defects present in their supramolecular structure. At the same time, the submolecular resolution of this approach offers a molecular-level insight into the dynamics of these bioinspired materials, and a flexible tool to obtain structure-dynamics relationships for a variety of polymeric assemblies.