A Computational Study of the Combustion of Hydrazine with Dinitrogen Tetroxide

A Computational Study of the Combustion of Hydrazine with Dinitrogen Tetroxide

Dane Hogoboom (North Dakota State University, Fargo, USA), Yulun Han (North Dakota State University, Fargo, USA) and Dmitri Kilin (North Dakota State University, Fargo, USA)
Copyright: © 2017 |Pages: 19
DOI: 10.4018/JNN.2017070102
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In this article, density functional theory (DFT) based on ab initio molecular dynamics (AIMD) is used to study the combustion reaction of a specific rocket fuel, hydrazine (N2H4), accomplished by using dinitrogen tetroxide (N2O4) as the oxidant. The atomic model consists of 1:1 ratio of N2H4 and N2O4 molecules. Nano droplets of fuel and oxidizer are injected into the combustion chamber which experience collision, mixture, and chemical interaction. The AIMD simulation of chemical reaction of fuel and oxidizer is performed under the initial conditions of high temperature and pressure. In the AIMD trajectory, one observes several energetically favorable products such as NO, NO2, and H2O. The mechanism for the formation of H2O and other toxic and non-toxic products are proposed based on simulation results.
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1. Introduction

Throughout time there has been an increasing interest in outerspace (Edwards, Kuznetsov, & David, 2007). Chemical combustion-based space transportation is a leading technology in comparison to nuclear or ionic propellants. While we currently use cryogenic oxidizers and petroleum-based fuels to put humans in space, the most favorable method would be hypergolic fuel maintaining an ability of spontaneous combustion upon contact of the oxidizer with the fuel (Zhang & Shreeve, 2014). The major downfalls of hypergolic fuel are its toxicity, limited stability, which is why this fuel source is used strictly for unmanned spacecraft (Boice et al., 2006).

In many hypergolic reactions, the terminal product is toxic such as nitrous acid (HONO) (Konnov, 2008). The determination of a way to yield non-toxic byproducts would provide space exploration programs and space agencies one step closer to cheaper and more efficient fuel / oxidizer components for space travel. In order to do this, it is imperative to further explore available combustion pathways for commonly used fuel and oxidizer pair such as hydrazine (N2H4) and dinitrogen tetroxide (N2O4) (Edwards, 2003). Determining the mechanism, byproducts, and fuel to oxidizer ratio will allow for future research to predict a better selection of propellant components.

There have been extensive studies on the combustion of hydrazine or hydrazine derivatives with various oxidizers (Daimon, Terashima, & Koshi, 2014; Davis & Yilmaz, 2014; Gehring, Hoyermann, Wagner, & Wolfrum, 1969; Gray & Lee, 1954; Kanno et al., 2015; Lai, Zhu, & Lin, 2012; Liu et al., 2013; Liu, Zybin, Guo, van Duin, & Goddard, 2012; Miyajima & Sakamoto, 1973; Niemeier & Kjell, 2013; Raghunath, Lin, & Lin, 2014; Sawyer & Glassman, 1967; Spada, Ferrão, Roberto-Neto, Lischka, & Machado, 2015; Spada, Ferrão, Rocha, et al., 2015; Tani, Terashima, Koshi, & Daimon, 2015). For example, Gray and Lee examined the explosive combustion of N2H4 with O2 giving rise to N2 and H2O (Gray & Lee, 1954). Gehring et al. studied the reaction of N2H4 with atomic oxygen and reported the main product of N2H2 and H2O (Gehring et al., 1969). Sawyer and Glassman investigated the reaction of N2H4 with NO2 and found the reaction characterized with two distinct steps, each of which involved the formation of N2 and H2O (Sawyer & Glassman, 1967). Tani et al. numerically simulated the hypergolic ignition and flame structures of N2H4 with NO2-N2O4 and proposed the detailed chemical kinetics mechanisms based on the experimental work by Miyajima and Sakamoto (Miyajima & Sakamoto, 1973; Tani et al., 2015). The numerical simulations illustrate two types of chemical reactions in the hypergolic ignition processes: sequence of hydrogen abstraction from N2H4 by NO2 and thermal decomposition of N2H4, the former of which plays a dominant role in preheating the mixture gas (Tani et al., 2015).

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