The Optimization of CEF Thermodynamic Modeling

Metal oxides are crucial materials that can be applied to sustainable processes for heat storage or oxygen pumping. In order to be able to apply metal oxides to industrial processes, an effective model of the metal oxide’s reduction thermodynamics is required. To do this, Wilson et al., (2023) developed a compound energy formulism (CEF) algorithm to form these models. The algorithm in its current form can effectively form model thermodynamics; however, the data set required for this model is extensive and large, leading to high costs of modeling a metal oxide. Furthermore, the algorithm faces further difficulties with uneven data densities within the set, leading to poorer fits for low density data. To assist in alleviating the cost associated with data collection, data-omitting strategies were performed to find unimportant points, or points that formed models that had good fits to the original model when removed. After conducting these tests, many points and trends were found to be crucial to keep within the data set, but due to uneven data density, no definitive conclusions could be made on how to reduce the algorithm’s data set. The tests gave evidence that points in high data density regions could be removed from the data set due to only the fact that there existed nearby points to provide essential information to closely interpolate/extrapolate the missing data. Although this project currently did not meet the goal of reducing the data set, preliminary findings of what points could be non-crucial to the data set were identified. Future testing with the proposed weighting methods will be conducted to determine what data can be safely removed from the set to form models that properly reflect the metal oxide’s properties.