|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Hume-Rothery Award Symposium: Computational Thermodynamics and Its Implications to Kinetics, Properties, and Materials Design
||Thermodynamics of Metal Hydroxide Vapors: Leveraging Theory and Experiment
||Nathan Jacobson, Dwight Myers, Charles Bauschlicher, Quynhgiao Nguyen, Elizabeth Opila
|On-Site Speaker (Planned)
The formation of volatile hydroxides in aircraft and rocket engines occurs due to the interaction of water vapor combustion products with structural oxides and coatings. Modeling requires accurate thermochemical data and we have studied the Si-OH, Cr-OH, and Ti-OH systems. For each metal hydroxide vapor, we need the standard enthalpy of formation at 298K, entropy at 298K, and heat capacity. We use experimental and quantum chemistry methods to generate and check these quantities. The primary experimental technique is transpiration, where the oxide and water vapor are carefully equilibrated and the products are collected downstream for analysis. Experimental results are: determination of the primary vapor species, entropy and enthalpy of formation. Quantum chemistry composite calculations provide accurate structural and spectroscopic data for heat capacities and thermal functions. Theory provides relative stabilities when several vapor species are generated and provides an independent check on the experimental enthalpy of formation.
||Planned: Supplemental Proceedings volume