New paper published that explains how fuel nitrogen reduces soot particulate formation

  • Abstract image
Thursday, May 21, 2020

In earlier work, Matthew has shown that nitrogen-containing hydrocarbons (e.g., alkylamines) have lower tendencies to produce soot than analogous regular hydrocarbons (alkanes) or oxygenated hydrocarbons (alcohols, ethers).  In a new publication in the Journal of Physical Chemistry A (https://doi.org/10.1021/acs.jpca.0c03355), we use reactive molecular dynamics simulations and DFT calculations to explain these observations.  The N atom shifts the fuel decomposition mechanisms towards less sooty alkenes and sequesters some of the carbon in nitrogenated species that do not contribute to soot formation.  This work was done in collaboration with Yuan Xuan’s group at Penn State and Seonah Kim’s group at the National Renewable Energy Laboratory.