Wednesday, May 5, 2021
Over the last 15 years we have measured yield sooting indices (YSIs) for over 500 hydrocarbons. However, the number of molecules is infinite, so we will never be able to measure them all directly! In a new paper we develop several quantitative structure-property relationships (QSPRs) that are able to accurately predict the YSIs of many molecules from topological indices that describe their structure. This work was performed in collaboration with Hunter Mack at UMass-Lowell and Peter St. John at the National Renewable Energy Laboratory. The full text is available at https://doi.org/10.1016/j.proci.2020.07.009.