Nanoinformatics (as an offshoot of chemoinformatics) refers to the combination of physical chemistry and materials theory with in silico approaches to address key questions such as the prediction of (nano)materials functionality, nanomaterials fate in the environment, toxicity or therapeutic ability, recyclability and more. As the properties of nanomaterials themselves span several scales, from electronic, atomistic, mesoscopic to continuum, and are highly dynamic and context dependent (i.e., interact with and are transformed by their surroundings as well as impacting on their surroundings), they introduce new challenges for naming, describing and representing them, and require the combination of physics-based and data-driven modelling approaches. 

Contributions to this thematic issue are invited including, but not limited to, the following topics:

• Construction of in silico nanomaterials for simulation of their properties, interactions with biomolecules, membranes, cells and organisms and integration into complex product matrices and devices.
• Development of nanomaterials descriptors and their use in prediction of nanomaterials exposure, mechanisms of biological activity, hazard and risk assessment.
• Integration of models for different toxicity, efficacy and functionality end-points as well as modelling of sustainability, recyclability, insurance etc.
• Mechanistic considerations into IATA, meta-models or multi-criteria optimisation models to simultaneously balance materials functionality, safety and sustainability.
• Applications of nanoinformatics in all areas from nanomedicine, to nanosafety, nano-enabled agriculture, environmental remediation, water purification and desalination, energy capture and storage, construction, art restoration and more.
• Tools to support nanoinformatics, including databases, materials and model identifiers, web-interfaces, reporting and documentation standards for models.

Submission deadline: March 31, 2024