nanoDESC

The main objective of the second thematic area is to develop a framework for the optimal characterisation of the structure of engineered nanoparticles with use of appropriate descriptors and by categorising them according to structural similarities.
 

This includes:

  • Evaluation of the existing systems currently available for structural characterization of NPs.
  • Development of simplified molecular models sufficient to characterize the whole structure
  • Development of descriptors for the nanostructure (“nano-descriptors”) of four types:
  1.  Topological descriptors, which are calculated with molecular graphs, SMILES, InChI, SMART notations, and descriptors based on the technological and physicochemical parameters,
  2. descriptors derived from quantum-mechanical calculations,
  3. descriptors derived from computational processing of microscopic (SEM/TEM/AFM) images of the particles,
  4. descriptors based on the anisotropy dimensions (as proposed by Glotzer and Solomon).
  • Development of databases of the physicochemical and biochemical properties of the nanomaterials which will be made available via the internet
  • Development of freeware for calculating nanodescriptors.