Applications in Energy and Combustion Science最新文献

{"title":"An experimental and kinetic modeling study of the auto-ignition delay times of trimethyl phosphate-in-air mixtures","authors":"Frederick Nii Ofei Bruce ,&nbsp;Ruining He ,&nbsp;Ren Xuan ,&nbsp;Bai Xin ,&nbsp;Yue Ma ,&nbsp;Yang Li","doi":"10.1016/j.jaecs.2023.100237","DOIUrl":"https://doi.org/10.1016/j.jaecs.2023.100237","url":null,"abstract":"<div><p>Organophosphorus compounds (OPCs) are known to be combustion inhibitors (CI), fire suppressants, or flame retardant molecules (FRMs) for polymers and as surrogates (simulants) for the disposal or thermal degradation of chemical war agents (CWAs). Despite a significant number of studies on the mechanism of their action, OPCs’ combustion chemistry is still insufficiently understood. There is a need for further understanding of their auto-ignition and oxidation characteristics at relevant conditions (high pressures and low temperatures). This study reports on new data on the autoignition delays of Trimethyl Phosphate (TMP)-in-air mixtures obtained from experiments performed on a high-pressure shock tube (HPST) at pressures of 5 and 10 bar in the initial temperature range from 1200 to 2200 K. An updated TMP kinetic model deduced from the Glaude et al. model for the thermal degradation of OPCs is also proposed for the estimation of the autoignition delays of the studied mixtures by incorporating new reaction pathways and corresponding rate constants estimation of some reactions involving TMP and some intermediate products of its degradation. The results indicate that the proposed model is in satisfactory agreement with all the investigated mixtures.</p></div>","PeriodicalId":100104,"journal":{"name":"Applications in Energy and Combustion Science","volume":"17 ","pages":"Article 100237"},"PeriodicalIF":0.0,"publicationDate":"2023-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666352X23001267/pdfft?md5=916e452612be18d71dd445415eeb2392&pid=1-s2.0-S2666352X23001267-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139100009","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Data-driven propagation prediction of subsonic and supersonic turbulent jets by combining self-similarity analysis model and artificial neural network","authors":"Gang Li ,&nbsp;Rui Yang ,&nbsp;Haisheng Zhen ,&nbsp;Hu Wang ,&nbsp;Haifeng Liu ,&nbsp;Qinglong Tang ,&nbsp;Mingfa Yao","doi":"10.1016/j.jaecs.2023.100236","DOIUrl":"10.1016/j.jaecs.2023.100236","url":null,"abstract":"<div><p>Previous self-similarity analysis models for turbulent jet flames (TJF) have inherent limitations in the flame tip location and velocity prediction based on experimental data. A novel model (BP-TJF) to predict the propagation process of subsonic and supersonic TJF is proposed by combining developed self-similarity analysis modeling and back propagation neural network (BPNN). The BP-TJF model is trained from three datasets of initial temperature, initial pressure, and oxygen content. The results show that the pressure difference prediction error was only 0.46 % for subsonic jets and 5 % for supersonic jets. The overall correlation coefficients (R) and mean squared errors (MSE) range from 0.95–0.97 and 0.01–0.1, respectively. The model optimized by genetic algorithm (GA) significantly improved the prediction stability. However, there is scope for improvement in the overpressure peak prediction. Due to the small-scale datasets and parameter errors of self-similar model for jet propagation, the model cannot provide real-time feedback on the interaction between the shock wave and the flame front. Jet tip locations and velocities obtained from the BP-TJF model and experiments are generally consistent in magnitude and overall trends. Without considering the flame structure, the prediction framework developed in this paper can calculate the jet tip propagation characteristics with little difference from experiments and CFD, which is a great advantage, especially in the calculation of subsonic jets.</p></div>","PeriodicalId":100104,"journal":{"name":"Applications in Energy and Combustion Science","volume":"17 ","pages":"Article 100236"},"PeriodicalIF":0.0,"publicationDate":"2023-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666352X23001255/pdfft?md5=3889fed02fe2565e49b94b2fe9c2972e&pid=1-s2.0-S2666352X23001255-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139019672","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"On the use of flamelet model approach in analyzing the mixing-controlled spray flame dynamics","authors":"Sayop Kim ,&nbsp;Je Ir Ryu","doi":"10.1016/j.jaecs.2023.100234","DOIUrl":"https://doi.org/10.1016/j.jaecs.2023.100234","url":null,"abstract":"<div><p>This research examines the application of unsteady flamelet modeling to consider the impact of turbulent-chemistry interaction (TCI) on a mixing-controlled spray flame. The model incorporates the Representative Interactive Flamelets (RIF) approach to represent the sub-grid scaled heterogeneous mixture along with chemical reactions. This is combined with an Eulerian Particle Flamelet Model (EPFM), which uses multiple flamelets to account for the history of unsteady flames. The results are compared with those of a first-order moment method known as the Well-Stirred Reactor (WSR) model. The numerical simulations were carried out using a Reynolds Averaged Navier–Stokes (RANS) solver incorporated in two different CFD platforms, a commercially available CFD code, CONVERGE, and C++ based open-source CFD code, OpenFOAM. The test conditions were employed based on the Engine Combustion Network (ECN) Spray-A setup. The simulation results obtained interchangeably using both CFD software are investigated to address essential aspects of the RIF model. In order to ensure accurate predictions in the mixing field, adjustments were made to the original OpenFOAM code to enhance the treatment of time-stepping for spray source terms. This refinement allows for an adequate resolution of spray-induced mixing. While there are slight variations in the implementation of the RIF model between OpenFOAM and CONVERGE, both CFD codes effectively reproduce the physics of mixing-controlled combustion. This includes accurately representing important phenomena like mixing-controlled turbulent spray flame and combustion recession.</p></div>","PeriodicalId":100104,"journal":{"name":"Applications in Energy and Combustion Science","volume":"17 ","pages":"Article 100234"},"PeriodicalIF":0.0,"publicationDate":"2023-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666352X23001231/pdfft?md5=a676b3ebd8cb425dd93e8acdbdef25eb&pid=1-s2.0-S2666352X23001231-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138839803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Maghemite nanoparticles synthesis via spray flame synthesis and particle characterization by hole in a tube sampling and scanning mobility particle sizing (HIAT-SMPS)","authors":"Ricardo Tischendorf ,&nbsp;Orlando Massopo ,&nbsp;Oleg Prymak ,&nbsp;Sophie Dupont ,&nbsp;Fabian Fröde ,&nbsp;Heinz Pitsch ,&nbsp;Reinhold Kneer ,&nbsp;Hans-Joachim Schmid","doi":"10.1016/j.jaecs.2023.100235","DOIUrl":"10.1016/j.jaecs.2023.100235","url":null,"abstract":"<div><p>In order to standardize spray flame synthesis (SFS) studies, intensive work has been done in recent years on the design of burner types. Thus, in 2019, the so-called SpraySyn1 burner was introduced (SS1), which was subsequently characterized in numerical and experimental studies. Based on this research, a modification of the nozzle design was proposed, which has now been considered in the successor model, SpraySyn2 (SS2). As little is known about the effect of the nozzle adaptation on the particle formation, we operated both burners under identical operating conditions to produce maghemite. The final powder comparison showed that SS2 yielded considerable higher specific surface areas (associated with smaller primary particle sizes), lower polydispersity, and higher phase purity. To obtain further information on the size distributions of aggregates and agglomerates generated by SS2, aerosol samples were extracted by hole in a tube (HIAT) sampling and characterized by scanning mobility particle sizing (SMPS). Samples were extracted along the centerline at different heights above the burner (<em>HAB</em>) above the visible flame tip (&gt;7 cm), and quenching experiments were performed to extract the aerosol samples at different dilution rates. Thereby, it was demonstrated that performing detailed quenching experiments is crucial for obtaining representative HIAT-SMPS data. In particular, agglomerates/aggregate sizes were overestimated by up to ∼70 % if samples were not sufficiently diluted. If sufficient dilution was applied, distribution widths and mean particle mobility diameters were determined with high accuracy (sample standard derivation &lt;5 %). Our data suggested the evolution of primary particle sizes was mostly completed &lt;7 cm <em>HAB</em> and it was shown aggregates/agglomerates present above the visible flame were compact in structure (non-fractal). The mean diameter of the particle ensemble grew along the centerline from 6.9 nm (7 cm) to 11.4 nm (15 cm), while distribution widths grew from 1.42 to 1.52.</p></div>","PeriodicalId":100104,"journal":{"name":"Applications in Energy and Combustion Science","volume":"17 ","pages":"Article 100235"},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666352X23001243/pdfft?md5=f64a2602a0a99a226ba29de74b99faa3&pid=1-s2.0-S2666352X23001243-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139013884","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of manganese-iron mixed oxides reinforced with titanium and prepared from minerals for their use as oxygen carriers","authors":"Beatriz Zornoza ,&nbsp;Teresa Mendiara ,&nbsp;Alberto Abad","doi":"10.1016/j.jaecs.2023.100232","DOIUrl":"10.1016/j.jaecs.2023.100232","url":null,"abstract":"<div><p>Chemical Looping Combustion (CLC) allows CO₂ capture at low cost. This technology is based on solid oxygen carriers which supply the oxygen required for combustion of the fuel while they experience successive reduction-oxidation cycles. Oxygen carriers based on minerals or industrial residues present the advantage of their low cost but complete combustion of the fuel is not always achieved. Manganese‑iron mixed oxides doped with titanium can improve combustion efficiency due to its oxygen uncoupling capability. Moreover, they present the advantage of their magnetic properties. The objective of this work was to produce this type of oxygen carriers from minerals/residues instead of from synthetic materials. Four oxygen carriers with a fixed Mn-Fe molar ratio were produced with a 7 wt.% TiO₂ addition. Two manganese-based (MnSA and MnGBMPB) and one iron-based (Tierga) minerals were used as source of Mn and Fe, respectively. As source of Ti, the mineral ilmenite was used. After characterization of the materials, their reactivity was analysed in a TGA. The reactivity to the main combustion gasses was lower than that corresponding to similar oxygen carriers obtained from synthetic sources although they maintained their magnetic properties. Thus, its use as magnetic support of oxygen carriers was recommended. In this respect, first tests were conducted using CuO as active phase supported on one of the low-cost support materials produced in this work.</p></div>","PeriodicalId":100104,"journal":{"name":"Applications in Energy and Combustion Science","volume":"17 ","pages":"Article 100232"},"PeriodicalIF":0.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666352X23001218/pdfft?md5=3d0d8f6b161d7b9ce0ed2a301ba784da&pid=1-s2.0-S2666352X23001218-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139022795","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental investigation of NO reduction by H2 on Pd using planar laser-induced fluorescence","authors":"Sui Wan ,&nbsp;Thomas Häber ,&nbsp;Patrick Lott ,&nbsp;Rainer Suntz ,&nbsp;Olaf Deutschmann","doi":"10.1016/j.jaecs.2023.100229","DOIUrl":"https://doi.org/10.1016/j.jaecs.2023.100229","url":null,"abstract":"<div><p>This study investigates the NO reduction by H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> on a Pd/Al<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> catalyst in a temperature range of 100–300 °C and NO/H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> ratios from 0.5–2, aiming to gain a deeper understanding of the reaction kinetics and its interaction with mass transfer. Planar laser-induced fluorescence (PLIF) is used to visualize the NO distributions over the catalyst, supplemented by end-of-pipe gas analysis of other components. The reduced Pd-based catalyst undergoes a slow deactivation after exposure to the reactive flow, leading to reduced overall NO conversion and decreased selectivity towards N<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>. The NO-PLIF measurements are only conducted on the reduced catalyst without considering the temporal evolutions. Despite the overall NO conversion varying only around 50%–65% across all the investigated conditions, the spatially resolved NO distributions reveal three distinct regimes that limit the overall NO conversion: the regime governed by intrinsic reaction rates, the regime constrained by H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> availability, and the regime restricted by NO diffusion. These findings, demonstrating the interaction between reaction kinetics and mass transfer over a heterogeneous catalyst, highlight the significance of analyzing spatially resolved concentration distributions obtained through PLIF measurements. This approach complements the conventional end-of-pipe analysis, offering a more comprehensive understanding of the underlying processes.</p></div>","PeriodicalId":100104,"journal":{"name":"Applications in Energy and Combustion Science","volume":"16 ","pages":"Article 100229"},"PeriodicalIF":0.0,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666352X23001188/pdfft?md5=f350afcb0ae319ac856fda6548ec8631&pid=1-s2.0-S2666352X23001188-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138466415","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"ML for reacting flows _ editorial","authors":"Luc Vervisch ,&nbsp;Tarek Echekki","doi":"10.1016/j.jaecs.2023.100208","DOIUrl":"10.1016/j.jaecs.2023.100208","url":null,"abstract":"","PeriodicalId":100104,"journal":{"name":"Applications in Energy and Combustion Science","volume":"16 ","pages":"Article 100208"},"PeriodicalIF":0.0,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666352X23000973/pdfft?md5=14c0c9ad1cf3e6574f75f920a9cc7bb4&pid=1-s2.0-S2666352X23000973-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135297955","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Simulation research on optimization of a 200 MW IGCC system","authors":"Ying Wang,&nbsp;Haoran Ning,&nbsp;Ying Sun","doi":"10.1016/j.jaecs.2023.100219","DOIUrl":"10.1016/j.jaecs.2023.100219","url":null,"abstract":"<div><p>The integrated gasification combined cycle (IGCC) has increasingly attracted attention as a promising high-efficiency clean coal technology. The oxygen-to-carbon ratio (O/C), nitrogen reinjection coefficient (<em>X_gn</em>), and integration air separation coefficient (<em>X_as</em>) affect system performance greatly. Based on the selected coal type, this paper establishes a 200 MW IGCC system model with coal–water slurry gasification, matches the three-pressure reheating heat recovery steam generator and syngas coolers, simulates and calculates the system performance of O/C, <em>X_as</em> and <em>X_gn</em> using Thermo-flex software. From the perspective of the whole system, the optimal O/C of the system is obtained as 0.91 considering the syngas composition and gasification temperature. From the perspective of system efficiency, the <em>X_gn</em> is obtained as 60 % with the <em>X_as</em> of 20 %. The overall IGCC system model is optimized using the optimized O/C, <em>X_gn</em>, and <em>X_as</em> to obtain higher system power and efficiency, the system power generation efficiency can improve up to 51.52 %. A thermal balance diagram of the IGCC system is drawn using the calculation results and provides a reference for the future design and operation of IGCC systems.</p></div>","PeriodicalId":100104,"journal":{"name":"Applications in Energy and Combustion Science","volume":"16 ","pages":"Article 100219"},"PeriodicalIF":0.0,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666352X23001085/pdfft?md5=3543af8518f29cab931480729bea13bf&pid=1-s2.0-S2666352X23001085-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136128357","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A joint numerical study of multi-regime turbulent combustion","authors":"Benoît Fiorina ,&nbsp;Tan Phong Luu ,&nbsp;Samuel Dillon ,&nbsp;Renaud Mercier ,&nbsp;Ping Wang ,&nbsp;Lorenzo Angelilli ,&nbsp;Pietro Paolo Ciottoli ,&nbsp;Francisco E. Hernández–Pérez ,&nbsp;Mauro Valorani ,&nbsp;Hong G. Im ,&nbsp;James C. Massey ,&nbsp;Zhiyi Li ,&nbsp;Zhi X. Chen ,&nbsp;Nedunchezhian Swaminathan ,&nbsp;Sebastian Popp ,&nbsp;Sandra Hartl ,&nbsp;Hendrik Nicolai ,&nbsp;Christian Hasse ,&nbsp;Andreas Dreizler ,&nbsp;David Butz ,&nbsp;Robert S. Barlow","doi":"10.1016/j.jaecs.2023.100221","DOIUrl":"10.1016/j.jaecs.2023.100221","url":null,"abstract":"<div><p>This article presents a joint numerical study on the Multi Regime Burner configuration. The burner design consists of three concentric inlet streams, which can be operated independently with different equivalence ratios, allowing the operation of stratified flames characterized by different combustion regimes, including premixed, non-premixed, and multi-regime flame zones. Simulations were performed on three LES solvers based on different numerical methods. Combustion kinetics were simplified by using tabulated or reduced chemistry methods. Finally, different turbulent combustion modeling strategies were employed, covering geometrical, statistical, and reactor based approaches. Due to this significant scattering of simulation parameters, a conclusion on specific combustion model performance is impossible. However, with ten numerical groups involved in the numerical simulations, a rough statistical analysis is conducted: the average and the standard deviation of the numerical simulation are computed and compared against experiments. This joint numerical study is therefore a partial illustration of the community’s ability to model turbulent combustion. This exercise gives the average performance of current simulations and identifies physical phenomena not well captured today by most modeling strategies. Detailed comparisons between experimental and numerical data along radial profiles taken at different axial positions showed that the temperature field is fairly well captured up to 60 mm from the burner exit. The comparison reveals, however, significant discrepancies regarding CO mass fraction prediction. Three causes may explain this phenomenon. The first reason is the higher sensitivity of carbon monoxide to the simplification of detailed chemistry, especially when multiple combustion regimes are encountered. The second is the bias introduced by artificial thickening, which overestimates the species’ mass production rate. This behavior has been illustrated by manufacturing mean thickened turbulent flame brush from a random displacement of 1-D laminar flame solutions. The last one is the influence of the subgrid-scale flame wrinkling on the filtered chemical flame structure, which may be challenging to model.</p></div>","PeriodicalId":100104,"journal":{"name":"Applications in Energy and Combustion Science","volume":"16 ","pages":"Article 100221"},"PeriodicalIF":0.0,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666352X23001103/pdfft?md5=f7868fdb7a292389b78ee7a733e45436&pid=1-s2.0-S2666352X23001103-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135614835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-throughput screening of suitable nitrogen carriers for chemical looping ammonia synthesis","authors":"Reinaldo Juan Lee Pereira,&nbsp;Ian S. Metcalfe,&nbsp;Wenting Hu","doi":"10.1016/j.jaecs.2023.100226","DOIUrl":"https://doi.org/10.1016/j.jaecs.2023.100226","url":null,"abstract":"<div><p>Chemical looping ammonia synthesis is a promising pathway to synthesise ammonia with lower energy and economic costs than the current Haber-Bosch process, for example, by lowering the operating temperature and/or pressure, whilst maintaining comparable NH₃ yield. A solid nitrogen carrier is used to mediate the reaction and form ammonia in consecutive steps. In contrast to the Haber-Bosch process, the thermodynamics and kinetics of the reaction are dependent on the properties of the nitrogen carrier. This introduces additional opportunities for novel designs, though finding suitable materials becomes the challenge. Herein, nitrides from the Materials Project database are screened based on their equilibrium nitrogen pressures and nitrogen exchange capacities. The equilibrium nitrogen pressure was used as a proxy to determine the equilibrium ammonia mole fraction of the reaction, a key performance indicator for chemical looping ammonia synthesis. Using high-throughput gas-solid equilibrium calculations, 2515 nitrides were screened, and 111 nitrides were found to achieve sufficiently high ammonia mole fraction at equilibrium to compete with the Haber-Bosch process. Due to large inaccuracies associated with theoretical material properties, the viability of screened candidates cannot be adequately ascertained. The quality and quantity of theoretical and experimental data for nitrogen carriers, respectively, must be improved further to identify suitable materials for chemical looping ammonia synthesis.</p></div>","PeriodicalId":100104,"journal":{"name":"Applications in Energy and Combustion Science","volume":"16 ","pages":"Article 100226"},"PeriodicalIF":0.0,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666352X23001152/pdfft?md5=1e3e40c03136a518e6fca9239125dba9&pid=1-s2.0-S2666352X23001152-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138466413","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}