A critical benchmark of universal machine learning force fields and ReaxFF for iron-based oxygen carriers in chemical looping combustion: Defining applicability boundaries from static properties to dynamic CH 4 conversion
Machine learning force fields (MLFFs) offer an attractive balance of accuracy and efficiency for energy conversion processes. However, applications to chemical looping combustion (CLC) are hindered by transferability and reliability of MLFFs to high-temperature, multiphase oxidation reactions over complex oxide inter...