Erratum to: The effect of functional forms of nitrogen on fuel-NO x emissions

Modeling the thermochemistry of nitrogen-containing compounds via group additivity

“…the rotational scan starts at the lowest energy configuration of the species at the B3LYP/6-31G(d) level of theory. This function combined with the reduced moment of inertia calculated at the I (2,3) level, as defined by East and Radom, 22 are used to construct the Schro ¨dinger equation for 1D internal rotation, which yields the energy eigenvalues of the specific rotation. Ideal gas statistical thermodynamics is used to obtain the values for three thermodynamic properties, i.e.…”

“…The second type of corrections are the bond additivity corrections (BAC), which are taken from previous work. 27 The standard enthalpy of formation at 298 K including SOCs and BACs is calculated according to eqn (3), where i and j run over the different elements.…”

“…Aside from amine-based process additives such as diethyl hydroxyl amine, amines can also be present as impurities in a wide range of feeds, including renewable based feedstocks. 2 As these alkylated derivatives of ammonia can lead to the formation of NO x even more so compared to nitrogencontaining aromatic compounds, 3 it is crucial to gain a better understanding of their pyrolysis and oxidation chemistry. This radical-based chemistry of amines includes the formation and destruction of compounds containing different nitrogen functionalities, including, imine, nitrile, amide, nitro etc.…”