Morphology of Nanometric Overlayers Made of Porphyrin-Type Molecules Physisorbed on Cellulose Iβ Crystals and Nanocrystals.

ABSTRACT: Molecular dynamics simulations based on an atomistic empirical force field have been carried out to investigate structural, thermodynamic, and dynamical properties of adlayers made of porphyrin-type molecules physisorbed on surfaces of cellulose Iβ nanocrystals. The results show that low-index surfaces provide a thermally stable, weakly perturbing support for the deposition of non-hydrogen-bonded organic molecules. At submonolayer coverage, the discoidal porphyrin molecules lay flat on the surface, forming compact 2D clusters with clear elements of ordering. The adlayer grows layer-by-layer for the smallest porphyrin species on compact cellulose surfaces, while forming 3D clusters on a first relatively ordered adlayer (Stranski-Krastanov growth) in all other cases. The adsorption energy ex

SUBMITTER: Fularz A 

PROVIDER: S-EPMC8543442 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature