Lead: University College Dublin

Work package 4 (WP4) will develop a multi-scale modelling framework for quantitative characterisation of nanomaterials (NMs) and interactions between NMs and their transport / application environment. This will enable an assessment of potential hazardous effect and a prediction of functionalities of the NMs based on their basic physicochemical properties and the delivery history. A hierarchical bottom up scheme involving materials models at different spatial resolutions will be constructed to calculate NMs descriptors relevant for each selected application or functionality. This will extend existing NMs databases with advanced NMs properties and development of NMs fingerprints –combinations of properties and structure descriptors forming a minimal basis for predictive modelling of an NMs functionality.