Theses and Dissertations

Date of Award

8-1-2024

Document Type

Thesis

Degree Name

Master of Science in Interdisciplinary Studies (MSIS)

Department

Physics

First Advisor

Karen Martirosyan

Second Advisor

Mircea Chipara

Third Advisor

Ahmed Touhami

Abstract

A computational study was undertaken with the objective of identifying the nano-energetic systems containing aluminum as fuel and metal oxynitrides as oxidizer, aiming to achieve an exothermic reaction characterized by the maximum values of gas generation, adiabatic combustion temperature, and energy release. For the thermodynamic calculation, nine systems based on metal oxynitrides were taken using the THERMO software that works based on the Gibbs free energy minimization, together with HSC Chemistry 7 to calculate the thermodynamic equilibrium concentrations of reactants and products corresponding gas generation, temperature and energy release by varying the fuel to oxidizer ratio. Among all the chosen oxynitride systems, the bismuth oxynitrate hydrate (BiONO3·H2O) showed the maximum value of combustion temperature of above 3600 K for 23.12 wt.% of aluminum fuel along with energy release rate of -9.730 kJ/cc, and a maximum value of gas discharge, 3.004 L/g. With the favorable stoichiometry of reactants, the combustion temperature, and the volume of gas generation of BiONO3·H2O was followed by the perovskite type of oxynitrides with adiabatic combustion temperature values more than 3000K. Titanium nickel oxynitride (TiNiON) showed fascinating result with maximum energy release among all the systems taken with the value of -10.699 kJ/cc and a notably high temperature of 2413 K but is completely lacking a gas discharge. In addition, the electronic structure and optical behaviors of the oxynitrides were analyzed based on ab-initio density functional theory (DFT) in order to explain the energetic behavior as well as their photothermal conversion and possible reaction ignition by the light sources.

Comments

Copyright 2024 Manoj Chhetri. https://proquest.com/docview/3116051841

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