Electronic Structural Engineering in the design of catalysts applied to hybrid propulsion rocket engines

• Grant number: 18/22669-3
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: March 01, 2019
• End date: February 28, 2023
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Luiz Fernando de Araújo Ferrão
• Grantee: Gabriel Freire Sanzovo Fernandes
• Host Institution: Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil

Abstract

The development of chemical propulsion plays a central role in the progress of aerospace propulsion in the 21st century. In hybrid propulsion technology, one of the main challenges lies in the thermal compatibility between the components of the fuel grain, especially between the fuel and the polymeric matrix, named binder. To overcome this obstacle, thermal decomposition catalysts can be used in the physical composition of the binder to lower the thermal degradation temperature thereof and, consequently, increase the rate of burning of the fuel grain. In this context, the choice and optimization of the catalyst to be employed may benefit from previous theoretical studies. The objective of this PhD project is to study the electronic structure of catalysts already used in hybrid rockets such as mono, bi and tridentate acetylacetonate metal (Cu, Ni, Cr and Co) complexes. The approach to be used involves describing both the electronic structure of the catalysts and the intermolecular interaction of these with the commonly used binder. The main idea is to characterize some central aspects in the behavior of these catalysts, with the ultimate objective of assisting experimental research groups in the development of fuel grains for hybrid propulsion, in particular, to aid with the choice of suitable materials to improve the thermal compatibility between fuel and binder. A secondary objective is to use the techniques involved in this project for the development of new nanomaterials with application in catalysis.

Scientific publications

(5)

(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)

MOURA, SILIO LIMA; FERNANDES, GABRIEL FREIRE SANZOVO; MACHADO, FRANCISCO BOLIVAR CORRETO; FERRAO, LUIZ FERNANDO ARAUJO. Theoretical and experimental electronic spectra of neutral, monoprotonated and diprotonated dapsone. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 3, FEB 18 2020. (17/07707-3, 19/03729-8, 18/22669-3)

FONSECA, GIOVANA, V; FERNANDES, GABRIEL F. S.; MACHADO, FRANCISCO B. C.; FERRAO, LUIZ F. A.. Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters. Journal of Molecular Modeling, v. 28, n. 10, p. 8-pg., 2022-10-01. (19/03729-8, 19/25105-6, 18/22669-3)

FERNANDES, GABRIEL F. S.; MACHADO, FRANCISCO B. C.; FERRAO, LUIZ F. A.. Identification of Magic Numbers in Homonuclear Clusters: The epsilon(3) Stability Ranking Function. Journal of Physical Chemistry A, v. 124, n. 2, p. 454-463, JAN 16 2020. (18/22669-3, 19/03729-8, 17/07707-3)

FERNANDES, GABRIEL F. S.; PONTES, MARCELO A. P.; FARIA, JR., ULISSES J.; MACHADO, FRANCISCO B. C.; FERRAO, LUIZ F. A.. Multireference study of ionic/covalent electronic states of MF (M = Be, Mg and Ca). SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 233, JUN 5 2020. (17/07707-3, 19/03729-8, 18/22669-3)

FERNANDES, GABRIEL F. S.; PONTES, MARCELO A. P.; MACHADO, FRANCISCO B. C.; FERRAO, LUIZ F. A.. Electronic structure and stability of transition metal acetylacetonates TM (AcAc)(n) (TM = Cr, Fe, Co, Ni, Cu; n=1, 2, 3). COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1207, JAN 2022. (18/22669-3, 19/03729-8, 19/25105-6)