Analysing π–π-stacking interactions in lignin nanoparticles from molecular simulations – insights and lessons learned
Klara Hackenstrass, Nil Tabudlong Jonasson, Marie Hartwig-Nair, Tomas Rosén, Sara Florisson, Malin Bergenstråhle‐Wohlert
Abstract
the α-carbon and ring carbons, rather than π-π-stacking. This finding is important for future analyses of WAXS profiles originating from lignin-based materials and shows the strength of combining X-ray scattering methods with molecular modelling.
Topics & Concepts
StackingLigninMolecular dynamicsNanoparticleNanotechnologyChemistryComputational chemistryMaterials scienceOrganic chemistryLignin and Wood Chemistry