The impact of NO_x addition on the ignition behaviour of n-pentane

Abstract

Modern engine concepts present several opportunities for nitrogen combustion chemistry, particularly the interaction of NOx (NO + NO2) with fuel fragments and products of partial combustion.

Influence of NO Addition to n-Butanal Oxidation: Experiments and Kinetic Modeling

“…These are two leading causes for the decreased reactivity upon NO addition under low-temperature conditions, reflecting the new kinetics introduced by the aldehyde carbonyl group. This is quite different from the case in the oxidation of the hydrocarbon/NO x system, ,,,, where the reactions of RO 2 + NO = RO + NO 2 (R represents fuel radicals) were demonstrated decisive in inhibiting the overall reactivity.…”

“…Although the temperature-dependent effects of NO x on fuel activity have been reported in terms of hydrocarbons, 12,13,17,20,21 the chemistry might be different as a result of the presence of the carbonyl group in the n-butanal molecule in comparison to hydrocarbons. Thus, the following discussions will be concerned with interpreting the varied reactivity of n-butanal upon NO addition at low (section 4.1.1) and intermediate (section 4.1.2) temperatures.…”

Theoretical Kinetic Study on Hydrogen Abstraction Reactions from n-Pentane by NO2

“…First, the geometry optimization and vibrational frequency analysis for all involved species were studied by the B2PLYPD3/cc-pVTZ method. Then, a high-level electronic structure method of the domain-based local pair-natural orbital coupled-cluster with singles and doubles and perturbative triple excitations method (DLPNO-CCSD­(T)-F12) is chosen as a benchmark calculation due to its better performance. , The single-point energy calculations were performed by using DLPNO-CCSD­(T)-F12 with the cc-pVTZ-F12 basis set. In the present work, we also test the performance of DLPNO-CCSD­(T)-F12/cc-pVTZ-F12 for a normal alkane + NO 2 system.…”

“…n -Pentane is a representative component of gasoline fuel and has attracted much research attention. − In the present study, n -pentane was selected as the model compound. These H-abstraction reactions by NO 2 from n -pentane are listed as follows Here, the numbers (1, 2, and 3) denote the carbon site relative to the terminal carbon site, number “1” is located at the terminal carbon site, and so on.…”

“…n -Pentane is a representative component of gasoline fuel and has attracted much research attention. − In the present study, n -pentane was selected as the model compound. These H-abstraction reactions by NO 2 from n -pentane are listed as follows normalC normalH 3 normalC normalH 2 normalC normalH 2 normalC normalH 2 normalC normalH 3 ( n C 5 normalH 12 ) + normalN normalO 2 → P 1 + c i s ‐H O N O → P 1 + t r a n s ‐H O N O → P 1 + normalH normalN normalO 2 → P 2 + c i s ‐H O N O → P 2 + t r a n s ‐H O N…”