Kelly Senecal’s Post

Modeling hydrogen combustion necessitates a blend of advanced computational fluid dynamics (CFD) and cutting-edge chemical mechanisms. At Convergent Science, we strive to possess both elements, and we aim to extend our technology's reach to as many individuals as possible. That's why we're excited to announce our upcoming CONVERGE Application Workshop focused on hydrogen. The event is scheduled to take place at the University of Orléans in France on May 15, 2024. Attendees will have the opportunity to engage with industry experts and Convergent Science engineers, delving into topics such as hydrogen internal combustion engines (H2ICE), hydrogen storage solutions, and hydrogen burners. For a detailed agenda and registration information, please refer to the link provided in the comments. (Check out this direct-injected, hydrogen-powered internal combustion engine simulation, done with CONVERGE!) #cfd #convergecfd #hydrogen

I am very happy to announce the publication of my article in the International Journal of Hydrogen Energy about numerical simulations of high-pressure hydrogen injections! The high-pressure direct-injection hydrogen engine is an interesting technology for clean power generation. The efficiency of its combustion process largely depends on the injection process, so understanding how to control the hydrogen jet flame characteristics by its injection parameters would greatly help to create an efficient engine! In this work, we studied how injection parameters, such as nozzle diameter and injection pressure, affect jet flame characteristics, such as flame penetration and heat release rate. Furthermore, we derived sonic injection conditions under various thermodynamic assumptions and found that real gas behavior needs to be accounted for to accurately predict the hydrogen jet characteristics in space and time. The insights gained in this study can aid the development of efficient direct-injection compression-ignition hydrogen engines. I would like to thank my supervisors (also co-authors): Bart Somers and Jeroen van Oijen. The open access article can be found via this link: https://lnkd.in/eFzqxvEF

I wanted to share our latest papers published in the Proceedings of the Combustion Institute. We published three open-access papers, all focused on the use of carbon-free fuels such as hydrogen and ammonia and the thermodiffusive instabilities of their premixed flames. ✒ The first paper presents a novel subgrid model for thermodiffusive instabilities, which are common in premixed hydrogen flames. The model leverages small-scale two-dimensional DNS simulations as data sources for low-dimensional thermochemical manifolds. These manifolds are generated by spatially filtering the DNS fields using a tabulated chemistry formalism. The key takeaway is that a filtered (LES) flame generates less surface area than a fully resolved flame, necessitating compensation for the loss in consumption speed. The model is designed to achieve this, and a-posteriori laminar simulations show promise for its application in turbulent flows. 𝗗𝗮𝘁𝗮-𝗱𝗿𝗶𝘃𝗲𝗻 𝗺𝗼𝗱𝗲𝗹𝗶𝗻𝗴 𝗼𝗳 𝗿𝗲𝘀𝗼𝗹𝘃𝗲𝗱 𝗮𝗻𝗱 𝗳𝗶𝗹𝘁𝗲𝗿𝗲𝗱 𝘁𝗵𝗲𝗿𝗺𝗼-𝗱𝗶𝗳𝗳𝘂𝘀𝗶𝘃𝗲𝗹𝘆 𝘂𝗻𝘀𝘁𝗮𝗯𝗹𝗲 𝗵𝘆𝗱𝗿𝗼𝗴𝗲𝗻–𝗮𝗶𝗿 𝗳𝗹𝗮𝗺𝗲𝘀 https://lnkd.in/de4wmNKh in collaboration with The University of Edinburgh Institute for Combustion Technology, RWTH Aachen University Antonio Attili Lukas Berger Heinz Pitsch ✒ The second paper describes an experimental campaign conducted at ENEA (Guido Troiani), featuring mildly turbulent hydrogen/methane/air Bunsen flames. This study aims to address a critical question: how do thermodiffusive instabilities interact with turbulence? We reveal a clear synergistic effect between these instabilities and turbulence: the higher the hydrogen content, the more sensitive the consumption speed is to turbulence in terms of area generation and, crucially, the stretch factor. Using a forced Sivashinsky model, we provide a spectral explanation for this behavior. 𝗦𝘆𝗻𝗲𝗿𝗴𝗶𝘀𝘁𝗶𝗰 𝗶𝗻𝘁𝗲𝗿𝗽𝗹𝗮𝘆 𝗼𝗳 𝘁𝗵𝗲𝗿𝗺𝗼𝗱𝗶𝗳𝗳𝘂𝘀𝗶𝘃𝗲 𝗶𝗻𝘀𝘁𝗮𝗯𝗶𝗹𝗶𝘁𝘆 𝗮𝗻𝗱 𝘁𝘂𝗿𝗯𝘂𝗹𝗲𝗻𝗰𝗲 𝗶𝗻 𝗽𝗿𝗲𝗺𝗶𝘅𝗲𝗱 𝗳𝗹𝗮𝗺𝗲𝘀 https://lnkd.in/dc4mg-Hb ✒ The final paper tackles the issue of NO production in ammonia/hydrogen/air premixed flames. We investigate the effects of pressure and thermodiffusion (Soret effect) via 3 DNS simulations exhibiting thermodiffusive instabilities. NO production is analyzed by examining each production/depletion kinetic pathway. We also employ an SVD approach to identify the minimum number of scalars needed to accurately reconstruct the flame structure. 𝗜𝗻𝘁𝗿𝗶𝗻𝘀𝗶𝗰𝗮𝗹𝗹𝘆 𝘂𝗻𝘀𝘁𝗮𝗯𝗹𝗲 𝗵𝘆𝗱𝗿𝗼𝗴𝗲𝗻-𝗲𝗻𝗿𝗶𝗰𝗵𝗲𝗱 𝗽𝗿𝗲𝗺𝗶𝘅𝗲𝗱 𝗮𝗺𝗺𝗼𝗻𝗶𝗮 𝗳𝗹𝗮𝗺𝗲𝘀: 𝗔𝗻𝗮𝗹𝘆𝘀𝗶𝘀 𝗮𝗻𝗱 𝗺𝗼𝗱𝗲𝗹𝗶𝗻𝗴 𝗼𝗳 𝗡𝗢 𝗳𝗼𝗿𝗺𝗮𝘁𝗶𝗼𝗻 https://lnkd.in/dfByizX4 Sapienza Università di Roma Pasquale Eduardo Lapenna Arianna Remiddi Francesco D'Alessio Stefano Bottari Davide Cavalieri Davide Schintu Guido Troiani

🚀 Just Released: Explore the Latest Findings from #CES! Section Category: Engineering Science Characteristics of Hydrogen Abstraction Involved in Thermal Processing of Heavy Oil Xiao-Sa Liu, Li-Tao Wang, Zi-Bin Huang, Pei-Qing Yuan Read now: https://lnkd.in/dpD_sJE6 #Hydrogenabstraction #Heavyoilthermalprocessing #Reactionkinetics #Benzylicradicals #Densityfunctionaltheory

I am very happy that my work with Xueping QIN and Tejs Vegge on the effect of alkaline ions for #CO2 reduction selectivity is now out. Using ab initio molecular dynamics, we investigate how different ions affect CO2 and H2O reduction. We find short range cation-CO2 interactions are important for CO2 activation, whereas the hydrogen bonding network appears to be important for the H2O reduction. This leads to differences in CO2 reduction selectivity induced by the different cations.   As part of the ACS Catalysis Editor's choice program, the full article will be freely available for six months: https://lnkd.in/de-vQQMt 

📢 Excited to share our latest research published in the Journal of Engineering for Gas Turbine and Power! Our article delves into the intricate modeling of Ammonia-Hydrogen-Air combustion in collaboration with Baker Hughes, Cardiff University / Prifysgol Caerdydd and Cardiff University Gas Turbine Research Centre. 🔥In this study, experimental investigations alongside our #CFD modelling efforts to explore the combustion process and emission characteristics using a perspective blend of ammonia and hydrogen are conducted. The objective was to explore the potential of this fuel blend as a cleaner and more sustainable alternative in combustion systems. The most recent chemical kinetics models were compared in a detailed preliminary analysis and a CFD investigation was conducted alongside an experimental campaign. Lower levels of NOx emissions are observed as an effect of the increase in pressure. You can find the article here: ⬇ https://lnkd.in/diGUhF9b #Combustion #CFD #GasTurbine #Research #Ammonia #Hydrogen #NOx

Delighted to share that our recent paper, titled "Efficient #hydrogen splitting via single atom catalysts supported on Zn12O12 nanocage for sustainable clean fuel production" has been published at the International Journal of Hydrogen Energy (Q1 Journal). Hydrogen, as a #renewable_energy source, offers numerous advantages such as high energy density, zero carbon dioxide emissions, lightweight properties, and non-toxicity, making it a promising candidate for future #energy_systems. In many industrial processes, #hydrogen_dissociation reactions play a crucial role. These reactions involve breaking down H2 molecules into reactive hydrogen atoms, which then bind with support materials or catalysts. This enables the storage of significant amounts of hydrogen at low temperatures and pressures. The primary objective of our study is to design first-row transition metals (Sc–Zn) doped zinc oxide (Zn12O12) and investigate their thermodynamic stability, electronic properties, and ability to facilitate hydrogen dissociation reactions through DFT simulations. For more details, the paper is attached.

I am very excited to announce the publication of our new article titled “Simultaneous enhancement of CO2 adsorption capacity and kinetics on a novel micro-mesoporous MIL-101(Cr)-based composite: Experimental and DFT study” in the prestigious Journal of CO2 Utilization. MIL-101(Cr), a class of metal-organic framework, is a potential candidate for CO2 capture applications because of its high capacity of adsorption and separation capability. However, the intrinsic microporous structure of this nanomaterial poses limitations on its adsorption kinetics. Techniques employed to enhance its adsorption kinetics often adversely impact its adsorption capacity at equilibrium. Herein, as a new approach, we prepared amine-functionalized FAC@MIL-101(Cr) composites with adjustable micro-mesoporous structure and tunable nitrogen content by embedding different ratios of amine-functionalized activated carbon throughout the framework of MIL-101(Cr). This led to a simultaneous improvement in both kinetics and adsorption capacity for CO2 making the composite an excellent candidate for CO2 capture applications. Parallel to the experimental efforts, we have conducted DFT simulations to further explain the observed phenomena. The full article can be found through the following link: https://lnkd.in/gvUmng7t I extend my heartfelt thanks to my coauthors for their invaluable contributions and support. #CO2capture #adsorbent #CCU #energy #renewableenergy #DFT #composite #carboncapture #microporous #nanomaterials #mesoporous #MIL #kinetics

CFD Predictive Simulations of Bioreactor Mixing Dynamics Coupled with Photo-Bioreaction Kinetics in Transitional Flow Regime Fluctuating hydrodynamics in mechanically mixed bioreactors present numerical challenges for coupling (bio)reaction kinetics, critical for optimization and scale-up/down in chemical and bioprocess industries. This study achieved hydrodynamic convergence by time-averaging instantaneous RANS solutions of the transitional SST model and, for the first time, solved photo-bioreaction transport models based on these converged fields, overcoming previous two-step coupling challenges. Applied to a 0.7 L Schott bottle photobioreactor mixed by a magnetic stirrer (100-500 rpm), rigorous validations with literature photo-bioreaction data and experimental tracer datasets, accurately predicted swirly vortex fields at 500 rpm, within 7% error margin for simulated tracer diffusion. Biomass growth profiles matched previous studies, affirming the approach’s reliability and computational efficiency. https://lnkd.in/gSZT8AHA #aspenalert #biotech #bioprocess

Improving electrochemical performance can be accomplished by engineering defects within the crystal structure. Please take a look at our latest publication for more details. details #energy  #energystorage  #sustainablematerials  #nanomaterials  #supercapacitors