Theoretical study of the complex kinetics of catalytic processes

• Grant number: 19/23205-3
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: March 01, 2020
• End date: July 31, 2024
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Alejandro López Castillo
• Grantee: Leonardo Silva Dias
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
• Associated research grant: 18/01258-5 - Novel chemical catalytic and photocatalytic processes for the direct conversion of methane and CO2 to products, AP.TEM
• Associated scholarship(s): 22/00257-0 - The emergence of Turing patterns on growing domains, BE.EP.DR

Abstract

The presence of thermodynamic fluctuations in chemical systems far from the equilibrium can provoke the spontaneous emergence of organized dynamical states, called by Ilya Prigogine as dissipative structures. These structures are often observed in systems that have continuous flow of matter and energy, i.e. open systems, and complex reaction mechanisms. Heterogeneous catalysis and biochemical processes, e.g. morphogenesis, are examples of systems with self-organized spatial-temporal behavior in situations of non-equilibrium, and because of that, the theoretical and experimental investigation of such events can be a very complicated task. In contrast, the ambitions of the chemical and pharmaceutical industry have boosting the development of many studies about these subjects in order to deeply comprehend each process and propose applications. Following this perspective, the main goals of this project is to develop theoretical studies of complex chemical systems, supported by the theory of dynamical systems, in order to get information about the reaction mechanism of heterogeneous catalysis, in collaboration with an experimental group, and to clarify the effects of physical and chemical perturbations on the emergence of spatial patterns in biological systems through a non-isothermal mechano-chemical model. The mathematical similarities, i.e. systems of ODEs and PDEs with non linear terms, of the models considered enables the use of the same methodologies in the development and analysis of the outcomes, as well as the mathematical tools associated to the theory of dynamical systems are going to be used for the characterization of the dynamical states of the systems. (AU)

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)

SILVA-DIAS, LEONARDO. Basic concepts of self-organized phenomena in chemical systems. Química Nova, v. 44, n. 5, p. 646-654, 2021. (19/12501-0, 19/23205-3)

SILVA-DIAS, LEONARDO; LOPEZ-CASTILLO, ALEJANDRO. Turing patterns modulation by chemical gradient in isothermal and non-isothermal conditions. Physical Chemistry Chemical Physics, v. 22, n. 14, p. 7507-7515, APR 14 2020. (19/23205-3, 19/12501-0)

SILVA-DIAS, LEONARDO; LOPEZ-CASTILLO, ALEJANDRO. Morphogenesis in Synthetic Chemical Cells. Journal of Physical Chemistry Letters, v. 13, n. 1, p. 6-pg., 2022-01-06. (19/12501-0, 19/23205-3)