The power of computational thermochemistry in high-temperature process design and optimization : part 1 - unit operations

ABSTRACT: Industrial process modeling is increasingly accessible through computational chemistry packages. Computational Thermochemistry (CT) is particularly convenient for exploring the behavior of high-temperature processes (e.g., pyrometallurgical unit operations such as calciners, roasters, smelters, converters, and electric arc furnaces) since their operating conditions are mostly dictated by local/global thermodynamic phase equilibria. Under these high-temperature conditions, energy barriers are small and do not limit the kinetics of many chemical reactions. In this context, engineers-in-training must take full advantage of CT to explore and understand current unit operations in high-temperature manufacturing technologies. This work illustrates the strength of computational thermochemistry for high-temperature modeling through four case studies, i.e., 1. a carbo-reduction process, 2. a glass production/recycling furnace, 3. an aluminothermic reactor for the production of a ferroniobium alloy, and 4. a titanium purification unit. Moreover, the relevance of key fundamental thermodynamic concepts is discussed through the modeling of these unit operations. All the thermodynamic simulations presented in this work were performed using FactSage, a metallurgy-specialized thermochemical package widely employed in both academia and industry