Adelia Aquino

DFT calculations on APC and API were performed to obtain their elastic constants and mechanical moduli, thermal properties, and electronic structure. The analysis of the results indicates important predictions on the behavior of API that promote its ignition sensitivity and further insights into API reactivity relative to a more common oxidizer, APC. 

Armando de Rezende, Michelle L. Pantoya, Daniel Tunega, Brian Fuchs, Andrew R. Demko, and Adelia J. A. Aquino, “Density functional theory analysis identifying the mechanism for ignition sensitivity of ammonium periodate compared with ammonium perchlorate”. J. Phys. Chem. C 2022, 126, 21723−21733