Theoretical Study of the N2H3CF3 Molecule as Propelant Alternative in the Presence of Atomic Hydrogen.

• Grant number: 25/01101-2
• Support Opportunities: Scholarships in Brazil - Master
• Start date: July 01, 2025
• End date: February 28, 2027
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Rene Felipe Keidel Spada
• Grantee: Pietra Sautchuk Puppi
• Host Institution: Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil

Abstract

In this proposal, thermochemical and kinetic properties of the N2H3CF3 molecule will be investigated due to the astronautical interest as an energetic material, in particular as a new propellant. This study will attain the energy potential of this molecule, investigating the route and rate that the stored energy is released. For this study, highly correlated ab initio methodologies and density functional theory approximations will be used to describe the thermochemical properties of elementary dehydrogenation reactions of the molecule. The rate coefficients of the reactions will be obtained by variational transition state theory considering non-classical effects (tunneling and non-classical reflection). (AU)