Gibbs Ensemble Computer Simulations of Vapor Liquid Equilibrium of Hydrazine


Hydrazine is a highly reactive liquid base. It is mainly used as a rocket propellant; other uses include but are not limited to, the production of spandex fibers, agricultural chemicals, nickel-plating, nuclear fuel reprocessing, production of plastics and in the removal of halogens from wastewater. 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 updated parameters, Gibbs Ensemble Monte Carlo simulations will be conducted to predict vapor-liquid equilibrium for hydrazine.

Completion Objectives:

  • Develop an understanding of thermodynamic elements of the vapor-liquid equilibrium (VLE) region
  • Develop basic understanding of statistical mechanics
  • Develop understanding of molecular Monte-Carlo simulations
  • Apply concepts to computer simulation software (MCCCS Towhee)
  • Extrapolate statistical thermodynamic data collected from computer simulations to develop a comprehensive VLE region

Faculty Advisor:

  • Mitchell

Required Competencies

  • CHME 301
  • MATH 392

Student Researcher:

  • Gustav Barraza

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