Representing and describing nanomaterials in predictive nanoinformatics

This Review discusses how a comprehensive system for defining nanomaterial descriptors can enable a safe-and-sustainable-by-design concept for engineered nanomaterials. Engineered nanomaterials (ENMs) enable new and enhanced products and devices in which matter can be controlled at a near-atomic scale (in the range of 1 to 100 nm). However, the unique nanoscale properties that make ENMs attractive may result in as yet poorly known risks to human health and the environment. Thus, new ENMs should be designed in line with the idea of safe-and-sustainable-by-design (SSbD). The biological activity of ENMs is closely related to their physicochemical characteristics, changes in these characteristics may therefore cause changes in the ENMs activity. In this sense, a set of physicochemical characteristics (for example, chemical composition, crystal structure, size, shape, surface structure) creates a unique 'representation' of a given ENM. The usability of these characteristics or nanomaterial descriptors (nanodescriptors) in nanoinformatics methods such as quantitative structure-activity/property relationship (QSAR/QSPR) models, provides exciting opportunities to optimize ENMs at the design stage by improving their functionality and minimizing unforeseen health/environmental hazards. A computational screening of possible versions of novel ENMs would return optimal nanostructures and manage ('design out') hazardous features at the earliest possible manufacturing step. Safe adoption of ENMs on a vast scale will depend on the successful integration of the entire bulk of nanodescriptors extracted experimentally with data from theoretical and computational models. This Review discusses directions for developing appropriate nanomaterial representations and related nanodescriptors to enhance the reliability of computational modelling utilized in designing safer and more sustainable ENMs.Peer reviewe

Structural characteristics of an amorphous VPO monolayer on alumina for propane ammoxidation

International audienceThe structural properties and oxidation state of vanadium in alumina-supported vanadium-phosphorous oxides at nearly monolayer coverage influence its catalytic performances. The population distribution V-V=O and V-IV=O species in the amorphous VPO phase strongly depends on the sample history. By using alumina-supported VPO instead of conventional bulk catalysts, we facilitate enhanced discrimination between active phase and bulk phase signals in the vanadium-phosphorous oxygen system. This brings light on the speciation of VPO catalysts in general. Our observations were achieved by using mainly in situ EPR & operando Raman-GC spectroscopic techniques at relevant temperatures and gas conditions, showing that the ((VO)-O-iv)(2)P2O7 phase is formed during propane ammoxidation at 753 K. Such transformation is less intense in inert atmosphere at 753 K. Ammonia adsorption on the VPO catalyst surface leads to the formation of VO2+ sites, probably bearing Bronsted and/or Lewis acidity. Propane ammoxidation appears to promote the formation of mixed valence compounds. (c) 2012 Elsevier B.V. All rights reserved

Operando FTIR-MS study of monolithic shaped catalysts during SCR reaction

International audienc

Operando FTIR-MS study of monolithic shaped catalysts during SCR reaction

International audienc

Editorial for the special issue From Nanoinformatics to Nanomaterials Risk Assessment and Governance

© 2021 by the authors.Ensuring the safe and responsible use of nanotechnologies and nanoscale materials is imperative to maximize consumer confidence and drive commercialization of nano-enabled products that underpin innovation and advances in every industrial sector [...]Afantitis, Dusinska, Greco, Lynch and Melagraki acknowledge funding from H2020 project NanoSolveIT (grant agreement number 814572). Bañares acknowledges funding from H2020 project NanoInformaTIX (grant agreement n 814426). Lynch, Afantitis and Melagraki acknowledge funding from H2020 research infrastructure project NanoCommons (grant agreement number 731032). Dusinska, Lynch, Afantitis and Melagraki acknowledge funding from H2020 project RiskGONE (grant agreement number 814425).Peer reviewe

Selective ammonia oxidation on vanadia-titania catalysts

Trabajo presentado en la 248th American Chemical Society National Meeting & Exposition (Chemistry & Global Stewardship), celebrada en San Francisco del 10 al 14 de agosto de 2014.N

CompNanoTox2015: novel perspectives from a European conference on computational nanotoxicology on predictive nanotoxicology

A first European Conference on Computational Nanotoxicology, CompNanoTox, was held in November 2015 in Benahavís, Spain with the objectives to disseminate and integrate results from the European modeling and database projects (NanoPUZZLES, ModENPTox, PreNanoTox, MembraneNanoPart, MODERN, eNanoMapper and EU COST TD1204 MODENA) as well as to create synergies within the European NanoSafety Cluster. This conference was supported by the COST Action TD1204 MODENA on developing computational methods for toxicological risk assessment of engineered nanoparticles and provided a unique opportunity for cross fertilization among complementary disciplines. The efforts to develop and validate computational models crucially depend on high quality experimental data and relevant assays which will be the basis to identify relevant descriptors. The ambitious overarching goal of this conference was to promote predictive nanotoxicology, which can only be achieved by a close collaboration between the computational scientists (e.g. database experts, modeling experts for structure, (eco) toxicological effects, performance and interaction of nanomaterials) and experimentalists from different areas (in particular toxicologists, biologists, chemists and material scientists, among others). The main outcome and new perspectives of this conference are summarized here.status: publishe