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Interfaces - functionalized graphenes and organic pollutans: theoretical-experimental approach in environmental nanotechnology

Grant number: 18/25103-0
Support type:Scholarships in Brazil - Doctorate (Direct)
Effective date (Start): April 01, 2019
Effective date (End): March 31, 2023
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal researcher:Adalberto Fazzio
Grantee:Romana Petry
Home Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil
Associated research grant:17/02317-2 - Interfaces in materials: electronic, magnetic, structural and transport properties, AP.TEM

Abstract

There is a growing concern of the scientific community and regulatory agencies on the potential impacts of nanomaterials on human and environmental health, especially due to the expansion of nanotechnology industry. Several factors, such as modification of nanomaterials in the environment via dissolution processes, aggregation, formation of biomolecular coronas and interactions with other chemical compounds (e.g., organic and inorganic pollutants) are determinants on the toxicity of nanomaterials. In this context, the main objective of this project is to develop an innovative approach at the interface between theory-experiment to understand the interactions between functionalized graphene and organic pollutants which are commonly encountered in the environment; and the impacts of such interactions on the nano (eco)toxicity considering co-exposure scenarios (joint toxicity). Thus, using Molecular Dynamics (DM) and Density Functional Theory simulations (DFT), we will study the interactions between graphene oxide and its functionalized derivatives, with organic pollutants (i.e., agrochemicals) and natural organic matter (i.e., tannic acid) on the atomic scale and molecular. The knowledge obtained by the computational simulations will guide the biological experiments (toxicity tests) with the organism model C. elegans. By considering the feedback between both approaches (theory/experiment), we aim to understand the mechanisms involved in the nanoecotoxicity of graphene in the environment regarding co-exposure scenarios with classical pollutants. The results of this project will support the risk assessment studies on nanomaterials, as well as the future applications of functionalized graphene in environmental nanotechnology. (AU)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
PETRY, ROMANA; FOCASSIO, BRUNO; SCHLEDER, GABRIEL R.; MARTINEZ, DIEGO STEFANI T.; FAZZIO, ADALBERTO. Conformational analysis of tannic acid: Environment effects in electronic and reactivity properties. Journal of Chemical Physics, v. 154, n. 22 JUN 14 2021. Web of Science Citations: 0.
DA SILVA, GABRIELA H.; FRANQUI, LIDIANE S.; PETRY, ROMANA; MAIA, MARCELLA T.; FONSECA, LEANDRO C.; FAZZIO, ADALBERTO; ALVES, OSWALDO L.; MARTINEZ, DIEGO STEFANI T. Recent Advances in Immunosafety and Nanoinformatics of Two-Dimensional Materials Applied to Nano-imaging. FRONTIERS IN IMMUNOLOGY, v. 12, JUN 3 2021. Web of Science Citations: 0.

Please report errors in scientific publications list by writing to: cdi@fapesp.br.