Predicting Fluid Phase Behavior of the Aerospace Fuel Hydrazine from Molecular Simulations


Hydrazine is a highly reactive liquid base. It is mainly used as a rocket propellant. It is a hypergolic propellant as a single species because it will spontaneously ignite without an additional oxidizer. Other uses for hydrazine include but are not limited to, the production of spandex fibers, agricultural chemicals, nickel-plating, nuclear fuel reprocessing, production of plastics and the removal of halogens from wastewater. Experimentation with hydrazine is limited because of its toxicity and reactivity.
Molecular modeling of hydrazine can be a safe and effective method for predicting its chemical behavior during engineering applications including storage and transport, provided accurate molecular parameters are known. These simulations are essential for engineering design and safety analyses of any process that involves hydrazine. Using the classical parameters available in the literature, Gibbs Ensemble Monte Carlo simulations will be conducted to predict vapor-liquid equilibrium for hydrazine. The Monte Carlo for Complex Chemical Systems (MCCCS) Towhee program (http://towhee.sourceforge.net/index.html) will be implemented for hydrazine simulations.

Completion Objectives:

1. Verify that molecular-level parameters available in the literature correctly predict the liquid density of hydrazine;
2. Use Gibbs Ensemble Monte Carlo Simulations to predict vapor-liquid coexistence for hydrazine.

Faculty Advisor:


Required Competencies

• Successful completion of CHME 302: Chemical Engineering Thermodynamics
• Successful completion of CHME 392: Numerical Methods in Engineering
• Knowledge of MCCCS Towhee

Student Researcher:

Valentin Munoz

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