The OpenSMOKE++ framework was used for predicting the formation of NOx in laminar flames in a recent publication on Combustion Theory and Modelling with title: "A virtual chemical mechanism for prediction of NO emissions from flames".
G. Maio, M. Cailler, A. Cuoci, B. Fiorina, A virtual chemical mechanism for prediction of NO emissions from flames, (2020), Combustion Theory and Modelling, In Press, DOI: 10.1080/13647830.2020.1772509
Abstract
A reduced order kinetic model for NO (nitric oxide) prediction, based on the virtual chemistry methodology [M. Cailler, N. Darabiha, and B. Fiorina, Development of a virtual optimized chemistry method. Application to hydrocarbon/air combustion, Combust. Flame 211 (2020), pp. 281–302], is developed and applied. Virtual chemistry aims to optimise thermochemical properties and kinetic rate parameters of a network of virtual species and reactions. A virtual main chemical mechanism is dedicated to temperature and heat release prediction and is coupled with the flow governing equations, whereas satellite sub-mechanisms are designed to predict pollutants formation. Two virtual chemistry mechanisms are here employed: a main mechanism for calculating the temperature and heat release rate and a second mechanism dedicated to NO prediction. To recover the chemical structure of multi-mode combustion, both premixed and non-premixed flamelets are included in the learning database used to optimise the virtual NO mechanism. A multi-zone optimisation procedure is developed to accurately capture both fast and slow NO chemistry that include prompt, thermal and reburning pathways. The proposed NO sub-mechanism and optimisation methodology are applied to CH (Formula presented.) /air combustion. Laminar 1-D premixed and non-premixed flamelet configurations are first tested. The approach is then further assessed in 2-D CFD laminar flame simulations, by providing a direct comparison against detailed chemistry. 2-D premixed, non-premixed and partially premixed flame configurations are numerically investigated. For all cases, the virtual mechanism fairly captures temperature and (Formula presented.) chemistry with only 12 virtual species and 8 virtual reactions with a drastic CPU time reduction compared to detailed chemistry.