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Molecular modelling of Eeectron transfer reactions in self-assembled monolayers

Grant number: 22/09816-2
Support Opportunities:Scholarships abroad - Research Internship - Post-doctor
Effective date (Start): March 01, 2023
Effective date (End): February 29, 2024
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Analytical Chemistry
Principal Investigator:Paulo Roberto Bueno
Grantee:Gabriela Dias da Silva
Supervisor: José Miguel Alonso Pruneda
Host Institution: Instituto de Química (IQ). Universidade Estadual Paulista (UNESP). Campus de Araraquara. Araraquara , SP, Brazil
Research place: Catalan Institute of Nanoscience and Nanotechnology (ICN2), Spain  
Associated to the scholarship:21/07936-8 - Nanoelectronics and nanoscale electrochemistry: fundaments and applications, BP.PD


Electron transfer (ET) is essential for the respiration process in living organisms. The comprehension of ET mechanisms can lead us to optimize the designing of electrochemical devices and biosensing. The miniaturization of the electrochemical devices led to new uses of biosensors, but it added new challenge to control the electrochemistry at the nanoscale level, including the controlling of quantum processes at room temperature. A large number of computational models for studying redox-active systems have been implemented over the years to study electrochemistry in solution and/or in chemically linked compounds to conductive surfaces, as it has been the case of self-assembled monolayer (SAM) containing redox moieties. Reported results suggest that the ET mechanism is governed by a rate that follows a quantum electrodynamics that depends on the structural and electronic structures of these redox-active junctions. Although much progress has been made to depict quantum phenomena occurring in electrochemistry, the understand of how the electrical and chemical properties influences the ET rate process at nanoscale demands further investigations to define a way of modelling ET mechanisms using computational methods. Hybrid molecular modelling, based on quantum and classical approaches, is a powerful tool to detach several effects involved with electrochemistry of SAMs and to elucidate their contributions for the further designing of efficient and sensitive biochemical devices. In this research proposal we aim at to analyze the relationship between the electronic and structural arrangements of the redox groups within thiolated SAMs to evaluate the electrochemical rate performance (by using hybrid molecular dynamics and quantum mechanical methods) that involves the ratio between conductance quantum and capacitance. For this purpose we will make use of new and existent computational simulation methods that will be implemented with the only purpose of studying ET dynamics. (AU)

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