Search NASA⌕ Search

SEARCH · Search NASA

Results for “time evolution operators”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Neutrino Program at Fermilab -- Enhancing proton beam power and accelerator infrastructure

The upcoming long baseline neutrino experiments aim to enhance proton beam power to multi-MW scale and utilize large-scale detectors to address the challenge of limited event statistics. The DUNE experiment at LBNF will test the three neutrino flavor paradigm and directly search for CP violation by studying oscillation signatures in the high intensity $\nu_{\mu}$ (anti-$\nu_{\mu}$) beam to $\nu_{e}$ (anti-$\nu_{e}$) measured over a long baseline. Higher beam power and improved accelerator up-time will enhance neutrino flux for the neutrino program by increasing the number of protons on target. LBNF/DUNE, as well as PIP-II upgrade and Accelerator Complex Evolution (ACE) plan, play a vital role in this effort. The scientific potential of ACE plan extends beyond neutrino physics, encompassing endeavors such as the Muon Collider, Charged Lepton Flavor Violation (CLFV), Dark Sectors, and exploration of neutrinos beyond DUNE.\par In the era of higher-power accelerator operation , research in target materials and beam instrumentation is crucial for optimizing design modifications. This abstract discusses Fermilab ACE, the science opportunities it provides, and how Fermilab is pushing the limits of proton beam power and accelerator infrastructure. By tackling neutrino beam challenges and exploring research and development ideas, we are advancing our understanding of fundamental particles and their interactions.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Multidimensional visualization of the dynamic evolution of Li metal via in situ/operando methods

The growing demands for high-energy density electrical energy storage devices stimulate the coupling of conversion-type cathodes and lithium (Li) metal anodes. While promising, the use of these “Li-free” cathodes brings new challenges to the Li anode interface, as Li needs to be dissolved first during cell operation. In this study, we have achieved a direct visualization and comprehensive analysis of the dynamic evolution of the Li interface. The critical metrics of the interfacial resistance, Li growth, and solid electrolyte interface (SEI) distribution during the initial dissolution/deposition processes were systematically investigated by employing multidimensional analysis methods. They include three-electrode impedance tests, in situ atomic force microscopy, scanning electrochemical microscopy, and cryogenic scanning transmission electron microscopy. The high-resolution imaging and real-time observations show that a loose, diffuse, and unevenly distributed SEI is formed during the initial dissolution process. This leads to the dramatically fast growth of Li during the subsequent deposition, deviating from Fick’s law, which exacerbates the interfacial impedance. The compactness of the interfacial structure and enrichment of electrolyte species at the surface during the initial deposition play critical roles in the long-term stability of Li anodes, as revealed by operando confocal Raman spectroscopic mapping. In conclusion, our observations relate to ion transfer, morphological and structural evolution, and Li (de)solvation at Li interfaces, revealing the underlying pathways influenced by the initial dissolution process, which promotes a reconsideration of anode investigations and effective protection strategies.

25 ENERGY STORAGE↗
DOE OSTI2022

Simulating Lindbladian evolution with non-Abelian symmetries: Ballistic front propagation in the SU(2) Hubbard model with a localized loss

In this work, we develop a non-Abelian time evolving block decimation (NA-TEBD) approach to study open systems governed by Lindbladian time evolution, while exploiting an arbitrary number of Abelian or non-Abelian symmetries. We illustrate this method in a one-dimensional fermionic SU(2) Hubbard model on a semi-infinite lattice with localized particle loss at one end. We observe a ballistic front propagation with strongly renormalized front velocity, and a hydrodynamic current density profile. For large loss rates, a suppression of the particle current is observed, as a result of the quantum Zeno effect. Operator entanglement is found to propagate faster than the depletion profile, preceding the latter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Mechanistic and Mitigation-Strategy Insights into NaCl and CaCl 2 Contamination of Proton-Exchange-Membrane Water Electrolysis Using Continuum Modeling

Cationic contaminants are detrimental to proton-exchange-membrane water electrolyzers (PEMWEs). To obtain insight, a 1-D, nonisothermal, multiphase continuum cell model including cationic contamination is developed. Simulations of steady-state cell performance predict decreased performance due to an increase in kinetic overpotential associated with the hydrogen-evolution reaction, which was attributed to decreased protonic-activity within the cathode catalyst layer from proton supplantation with contaminant cations. The accumulation and extent of cation exchange in the cathode catalyst layer depends on the operating current density due to migration. Simulations of cell recovery of potential suggest that a contaminated cell can recover approximately 78% (450 mV) with 24 h of constant current density operation at 2 A cm –2 , with higher current densities accelerating reduced recovery times. Parametric studies show that anode-side acidification at lower current densities inhibit cation contaminant adsorption, and cathode-side acidification at larger current densities facilitate the expulsion of adsorbed cations; for a cathode-side pH of 6 and 5, the cell can recover an additional 10% and 100% performance, respectively. Overall, the model serves as a framework for modeling other aspects of PEMWE systems to address durability and performance aspects, which can assist in improving the viability of the technology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

High Performance SOFCs with a Superior Stability for Reliable and Durable Power Systems

Next generation of fuel cells, electrolyzers, and batteries requires higher power, faster kinetics, and larger energy density, which necessitate the use of compositionally complex oxides to achieve multifunctionalities and activity. These compositionally complex oxides may change their phases and structures during an electrochemical process – a so-called “electrochemically driven phase transformation”. The origin for such a phase change has remained obscure. More importantly, there is a need to develop high performance solid oxide fuel cells with an enhanced stability. In this work, the La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3 (LSCF) cathode surface is modified by infiltration of Pr 6 O 11 and the power density at 0.8V and 750 °C is improved by 21%. In addition, by replacing the traditional barrier layer Gd 0.2 Ce 0.8 O 1.9 with mixed conducting Pr 0.1 Gd 0.1 Ce 0.8 O 1.9 , the power density increases by 38%. The different mechanism of promotions was investigated by electrochemical impedance spectroscopy. The ohmic resistance is dramatically reduced by applying the PGCO interlayer, and the distribution of relaxation time was used to analyze the mechanism for which the polarization resistance was decreased attributing to the mixed conduction nature in PrO x . An increase of power density at 0.8 V of 0.358 W/cm 2 (71%) is achieved with the implementation of both surface modification and buffer layer engineering. An experimental study and a theoretical analysis were then carried out on phase evolution in praseodymium nickelates. Nickelate-based electrodes show up to 60× greater phase transformation during operation when compared to thermally annealed ones. Theoretical analysis suggests that the presence of a reduced oxygen partial pressure at the interface between the oxygen electrode and the electrolyte is the origin for the phase change in an oxygen electrode. Guided by the theory, an addition of the electronic conduction in the interface layer leads to the significant suppression of phase change, while improving cell performance and performance stability. When an oxygen electrode is under polarization, the oxygen partial pressure at the interface between the oxygen electrode and the electrolyte is lower than that of incoming oxidant. Under a high polarization, the environment at the aforementioned interface may lead to phase transformation of the oxygen electrode. The local oxygen partial pressure is determined by the transport properties at the interfaces. An addition of the electronic conduction in the interface layer, for instance using (Pr,Gd)-doped ceria to replace Gd-doped ceria, results in improved cell performance and performance stability, while the phase transformation is significantly suppressed. This work provides a fundamental understanding of the origin for phase transformation in oxygen electrodes during operation and use this knowledge to develop a high-performance electrode that exhibits improved performance stability.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Modular Processing of Flare Gas for Carbon Nanoproducts

This project demonstrated the technical viability and economic promise of a modular system for converting flared natural gas into valuable carbon nanoproducts (CNPs) through catalytic chemical vapor deposition (CVD). All major project milestones were successfully completed, including reactor design and commissioning, catalyst development, process optimization, technoeconomic analysis, and application testing in concrete systems. The overarching goal was to create a scalable, field-deployable process that valorizes stranded methane by producing high-value carbon materials for use in cementitious composites. At the lab scale, the team designed and built a fluidized bed reactor optimized for use with silica fume-supported nickel catalysts synthesized via atomic layer deposition (ALD). A statistically designed sintering study enabled precise tuning of nickel nanoparticle size, identifying the influence of oxygen partial pressure, time, and temperature on catalyst morphology and performance. These insights allowed the team to target catalyst conditions that maximize carbon nanofilament growth. Subsequent CVD experiments achieved up to 31.8 wt% carbon deposition under optimized conditions, with TEM confirming the presence of nanofilament structures and sustained hydrogen evolution during reaction. Reactor upgrades and empirical fluidization studies supported the development of reliable, repeatable experimental protocols. The modular pilot-scale skid reactor was fully constructed, instrumented, and commissioned. Capable of operating at 675–800°C and pressures up to 290 psig, the system was designed for continuous operation at a carbon production rate of 1 kg/hr. Initial demonstration runs confirmed solids handling, thermal control, and system leak-tightness, although a critical reactor component (the downfeed tube) was inadvertently omitted during final assembly. This omission limited gas–solid contact and prevented meaningful carbon deposition during pilot-scale CVD runs. Nonetheless, the system operated safely under design conditions, and the root cause of performance limitations was clearly identified. Complementary work on UHPC formulations demonstrated that small additions of carbon nanoproducts, including those derived from flare gas, can significantly enhance mechanical performance while preserving workability. A comprehensive study of CNF dispersion techniques and mix design optimization led to a clear protocol for integrating these nanomaterials into concrete. Incorporation of CNPs improved flexural toughness and reduced porosity, supporting their use in high-performance infrastructure applications. A technoeconomic analysis (TEA) confirmed that this process can produce CNP-loaded catalyst material at a levelized cost below $\$$7/kg across a range of catalyst loadings and reaction yields. With estimated market values for the carbon composite product ranging from $\$$14 to over $\$$60/kg, and the ability to blend CNPs into concrete at sub-percent levels with less than 10% added cost, the system presents a compelling economic case. While additional engineering work is needed to optimize fluidization and heat transfer at scale, this project establishes a strong foundation for commercial development. The process is not only technically sound but also economically promising, representing a viable pathway for flare gas mitigation through modular carbon nanomaterial production.

03 NATURAL GAS↗
NASA NTRS1989

Capabilities of GRO/OSSE for observing solar flares

The launch of the Gamma Ray Observatory (GRO) near solar maximum makes solar flare studies early in the mission particularly advantageous. The Oriented Scintillation Spectrometer Experiment (OSSE) on GRO, covering the energy range 0.05 to 150 MeV, has some significant advantages over the previous generation of satellite-borne gamma-ray detectors for solar observations. The OSSE detectors will have about 10 times the effective area of the Gamma-Ray Spectrometer (GRS) on Solar Maximum Mission (SMM) for both photons and high-energy neutrons. The OSSE also has the added capability of distinguishing between high-energy neutrons and photons directly. The OSSE spectral accumulation time (approx. 4s) is four times faster than that of the SMM/GRS; much better time resolution is available in selected energy ranges. These characteristics will allow the investigation of particle acceleration in flares based on the evolution of the continuum and nuclear line components of flare spectra, nuclear emission in small flares, the anisotropy of continuum emission in small flares, and the relative intensities of different nuclear lines. The OSSE observational program will be devoted primarily to non-solar sources. Therefore, solar observations require planning and special configurations. The instrumental and operational characteristics of OSSE are discussed in the context of undertaking solar observations. The opportunities for guest investigators to participate in solar flare studies with OSSE is also presented.

Kurfess, J. D.↗
NASA NTRS1991

Automation of vehicle processing at Space Station Freedom

A methodology for applying the Kennedy Space Center vehicle processing experience to similar operations at Space Station Freedom is described. First, the required on-orbit processing tasks are identified. These tasks are then evaluated for automation suitability, and robotic manipulator and artificial intelligence technologies are investigated to automate selected physical and cognitive tasks. Effects on processing times, extra-vehicular activity savings, and required resources for incorporating these automation enhancements are identified. Results of the following case studies are included: Phobos Gateway Vehicle On-Orbit Assembly and Launch, Lunar Evolution Vehicle On-Orbit Refurbishment, and Mars Mission Vehicle On-Orbit Assembly and Launch.

Vargo, Rick↗
NASA NTRS2005

Business Intelligence Modeling in Launch Operations

This technology project is to advance an integrated Planning and Management Simulation Model for evaluation of risks, costs, and reliability of launch systems from Earth to Orbit for Space Exploration. The approach builds on research done in the NASA ARC/KSC developed Virtual Test Bed (VTB) to integrate architectural, operations process, and mission simulations for the purpose of evaluating enterprise level strategies to reduce cost, improve systems operability, and reduce mission risks. The objectives are to understand the interdependency of architecture and process on recurring launch cost of operations, provide management a tool for assessing systems safety and dependability versus cost, and leverage lessons learned and empirical models from Shuttle and International Space Station to validate models applied to Exploration. The systems-of-systems concept is built to balance the conflicting objectives of safety, reliability, and process strategy in order to achieve long term sustainability. A planning and analysis test bed is needed for evaluation of enterprise level options and strategies for transit and launch systems as well as surface and orbital systems. This environment can also support agency simulation .based acquisition process objectives. The technology development approach is based on the collaborative effort set forth in the VTB's integrating operations. process models, systems and environment models, and cost models as a comprehensive disciplined enterprise analysis environment. Significant emphasis is being placed on adapting root cause from existing Shuttle operations to exploration. Technical challenges include cost model validation, integration of parametric models with discrete event process and systems simulations. and large-scale simulation integration. The enterprise architecture is required for coherent integration of systems models. It will also require a plan for evolution over the life of the program. The proposed technology will produce long-term benefits in support of the NASA objectives for simulation based acquisition, will improve the ability to assess architectural options verses safety/risk for future exploration systems, and will facilitate incorporation of operability as a systems design consideration, reducing overall life cycle cost for future systems. The future of business intelligence of space exploration will focus on the intelligent system-of-systems real-time enterprise. In present business intelligence, a number of technologies that are most relevant to space exploration are experiencing the greatest change. Emerging patterns of set of processes rather than organizational units leading to end-to-end automation is becoming a major objective of enterprise information technology. The cost element is a leading factor of future exploration systems.

Bardina, Jorge E.↗
NASA NTRS2007

Evolution of the Debris Cloud Generated by the Fengyun-1C Fragmentation Event

The cloud of cataloged debris produced in low earth orbit by the fragmentation of the Fengyun-1C spacecraft was propagated for 15 years, taking into account all relevant perturbations. Unfortunately, the cloud resulted to be very stable, not suffering substantial debris decay during the time span considered. The only significant short term evolution was the differential spreading of the orbital planes of the fragments, leading to the formation of a debris shell around the earth approximately 7-8 months after the breakup, and the perigee precession of the elliptical orbits. Both effects will render the shell more "isotropic" in the coming years. The immediate consequence of the Chinese anti-satellite test, carried out in an orbital regime populated by many important operational satellites, was to increase significantly the probability of collision with man-made debris. For the two Italian spacecraft launched in the first half of 2007, the collision probability with cataloged objects increased by 12% for AGILE, in equatorial orbit, and by 38% for COSMO-SkyMed 1, in sun-synchronous orbit.

Pardini, Carmen↗
NASA NTRS2008

James Webb Space Telescope Project (JWST) Overview

This presentation provides an overview of the James Webb Space Telescope (JWST) Project. The JWST is an infrared telescope designed to collect data in the cosmic dark zone. Specifically, the mission of the JWST is to study the origin and evolution of galaxies, stars and planetary systems. It is a deployable telescope with a 6.5 m diameter, segmented, adjustable primary mirror. outfitted with cryogenic temperature telescope and instruments for infrared performance. The JWST is several times more sensitive than previous telescope and other photographic and electronic detection methods. It hosts a near infrared camera, near infrared spectrometer, mid-infrared instrument and a fine guidance sensor. The JWST mission objection and architecture, integrated science payload, instrument overview, and operational orbit are described.

Dutta, Mitra↗
NASA NTRS2008

Cassini Information Management System in Distributed Operations Collaboration and Cassini Science Planning

Launched on October 15, 1997, the Cassini-Huygens spacecraft began its ambitious journey to the Saturnian system with a complex suite of 12 scientific instruments, and another 6 instruments aboard the European Space Agencies Huygens Probe. Over the next 6 1/2 years, Cassini would continue its relatively simplistic cruise phase operations, flying past Venus, Earth, and Jupiter. However, following Saturn Orbit Insertion (SOI), Cassini would become involved in a complex series of tasks that required detailed resource management, distributed operations collaboration, and a data base for capturing science objectives. Collectively, these needs were met through a web-based software tool designed to help with the Cassini uplink process and ultimately used to generate more robust sequences for spacecraft operations. In 2001, in conjunction with the Southwest Research Institute (SwRI) and later Venustar Software and Engineering Inc., the Cassini Information Management System (CIMS) was released which enabled the Cassini spacecraft and science planning teams to perform complex information management and team collaboration between scientists and engineers in 17 countries. Originally tailored to help manage the science planning uplink process, CIMS has been actively evolving since its inception to meet the changing and growing needs of the Cassini uplink team and effectively reduce mission risk through a series of resource management validation algorithms. These algorithms have been implemented in the web-based software tool to identify potential sequence conflicts early in the science planning process. CIMS mitigates these sequence conflicts through identification of timing incongruities, pointing inconsistencies, flight rule violations, data volume issues, and by assisting in Deep Space Network (DSN) coverage analysis. In preparation for extended mission operations, CIMS has also evolved further to assist in the planning and coordination of the dual playback redundancy of highvalue data from targets such as Titan and Enceladus. This paper will outline the critical role that CIMS has played for Cassini in the distributed ops paradigm throughout operations. This paper will also examine the evolution that CIMS has undergone in the face of new science discoveries and fluctuating operational needs. And finally, this paper will conclude with theoretical adaptation of CIMS for other projects and the potential savings in cost and risk reduction that could potentially be tapped into by future missions.

Equils, Douglas J.↗
DOE OSTI2021

High-Fidelity Simulations of Gravity Currents Using a High-Order Finite-Difference Spectral Vanishing Viscosity Approach

This numerical work investigates the potential of a high-order finite-difference spectral vanishing viscosity approach to simulate gravity currents at high Reynolds numbers. The method introduces targeted numerical dissipation at small scales through altering the discretisation of the second derivatives of the viscous terms in the incompressible Navier-Stokes equations to mimic the spectral vanishing viscosity (SVV) operator, originally designed for the regularisation of spectral element method (SEM) solutions of pure advection problems. Using a sixth-order accurate finite-difference scheme, the adoption of the SVV method is straightforward and comes with a negligible additional computational cost. In order to assess the ability of this high-order finite-difference spectral vanishing viscosity approach, we performed large-eddy simulations (LES) of a gravity current in a channelised lock-exchange set-up with our SVV model and with the well-known explicit static and dynamic Smagorinsky sub-grid scale (SGS) models. The obtained data are compared with a direct numerical simulation (DNS) based on more than 800 million mesh nodes, and with experimental measurements. A framework for the energy budget is introduced to investigate the behaviour of the gravity current. First, it is found that the DNS is in good agreement with the experimental data for the evolution of the front location and velocity field as well as for the stirring and mixing inside the gravity current. Secondly, the LES performed with less than 0.4% of the total number of mesh nodes compared to the DNS, can reproduce the main features of the gravity currents, with the SVV model yielding slightly more accurate results. It is also found that the dynamic Smagorinsky model performs better than its static version. For the present study, the static and dynamic Smagorinsky models are 1.8 and 2.5 times more expensive than the SVV model, because the latter does not require the calculation of explicit SGS terms in the Navier-Stokes equations nor spatial filtering operations.

direct numerical simulation↗
DOE OSTI2022

Bayesian optimization of dynamic Ce( III ) electrooxidation

Abstract Cerium(III/IV) is a redox couple with promising applications in redox flow batteries and redox‐mediated water electrolyzers, but due to its high oxidation potential, parasitic oxygen evolution can occur and decrease the Faradaic efficiency (FE) of the oxidation reaction. Dynamic potential dosing can help balance the transport limitations and the electrooxidation rates, allowing for control over the cerium(III) concentration near the electrode, enhancing FE. Due to the large number of possible pulsing operating conditions, Bayesian optimization (BO) was used to rapidly identify the optimal potential pulses. With an active pulse voltage of 2.5 V vs. Ag/AgCl, the maximum FE achieved was 0.91 (active pulse time = 5 ms, resting pulse time = 136 ms), underscoring the need for long inactive times for cerium(III) diffusion to the electrode. Furthermore, a multiobjective BO was performed to identify optimal trade‐offs between FE and the partial current density to achieve improvements over constant current operation.

Engineering↗
DOE OSTI2022

Virtual diffraction simulations using the quasi-coarse-grained dynamics method to understand and interpret plasticity contributions during in situ shock experiments

The dynamic deformation response of metallic materials has contributions from dislocations, deformation twinning, and plastic deformation. The current state-of-art techniques can detail the complex mechanistic history of deformation modes under shock loading in real-time using in situ X-ray diffraction (XRD). However, the capability of these experiments to unravel plasticity contributions is challenging due to limitations in interpreting results and the lack of validation from atomistic simulations. Molecular dynamics (MD) simulations can successfully capture various deformation modes in metals and complement experiments using simulated diffractograms at various stages of evolution. However, the difference in length and time scales of MD simulations and experiments is a substantial obstacle in completing and interpreting in situ diffractograms. Therefore, the existing modeling methods require various approximations to model defect evolution and interaction at the mesoscales. However, while using approximations to correlate the peak broadening behavior to the density of dislocations or the shifts/splitting due to the presence of twins, the interpretations of the plasticity contributions from diffractograms are non-trivial, especially when multiple modes of deformation may be operating. This viewpoint discusses combining a mesoscale modeling method called quasi-coarse-grained dynamics and virtual XRD to characterize the plasticity contributions in BCC metals from slip, twinning, and phase transformation behavior. Furthermore, the combined approach shows promise in bridging the mesoscale gap between the capabilities of atomic-scale simulations and in situ experiments to characterize the dynamic deformation of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Constitutional under-potential plating (CUP) – New insights for predicting the morphological stability of deposited lithium anodes in lithium metal batteries

Lithium (Li) cycling in lithium metal batteries (LMBs) inevitably witnesses a non-planar Li/electrolyte interface (cellular/dendritic microstructure) affecting the performance, safety and reliability of LMBs. Herein, the “constitutional under-potential plating” (CUP) concept is presented for the first time to understand the evolution, formation and predict the morphological stability/instability of the Li/electrolyte interface. Here, the CUP condition, a measure of the driving force for interface perturbation, occurs when the true potential gradient at the interface is smaller than the equilibrium electrodeposition potential gradient at the Li/electrolyte interface resulting in the electrolyte ahead of the Li-electrolyte interface to be in an under-potential state. Detailed CUP criterion calculations conducted herein establishes the relationship of battery operating conditions (e.g. current density, potential gradient) with the electrolyte properties (e.g. Li-ion transference number and diffusion coefficient) predicting the morphological stability condition at the interface. In addition to the driving force for interface perturbation, the capillarity effect or the Gibbs Thomson effect, a measure of the resistance to perturbation of the perturbed interface is discussed for understanding the influence of interfacial energy/adhesion energy between the current collector and the deposited Li on the overall morphological stability of the Li/electrolyte interface, a critical criterion for the unwanted dendritic morphology.

25 ENERGY STORAGE↗
DOE OSTI2025

Decoupling electrode kinetics to elucidate reaction mechanisms in alkaline water electrolysis

Alkaline water electrolysis (AWE) presents key advantages, including reduced material costs, enhanced operational stability, and compatibility with non-precious metal catalysts, positioning it as a scalable route for hydrogen production. In this study, we introduce a minimally invasive single-cell configuration incorporating a reference electrode via diaphragm extension to form an internal ion channel. This setup, combined with an interfaced potentiostat and auxiliary electrometer, enables real-time, independent monitoring of anode and cathode behavior, offering high-resolution electrochemical diagnostics. While it is well established that the hydrogen evolution reaction (HER) exhibits sluggish kinetics in alkaline media, our study reveals that this limitation persists even in practical AWE systems where nickel-based substrates are used as electrodes. This observation is supported by both experimental data and voltage breakdown modeling. Arrhenius-type analysis reveals that localized electric fields induced by catalysts shift the reaction kinetics from classical Butler–Volmer behavior toward a Marcus-like regime, where interfacial molecular dynamics and bimolecular charge transfer dominate. We propose a semi-empirical model and a surficial reaction mechanism to describe these dynamics. This work underscores the critical need for cathode innovation and provides a rational framework for designing advanced catalysts and electrode architectures to optimize AWE performance.

08 HYDROGEN↗
DOE OSTI2018

DEVELOPMENT OF A HYBRID LAGRANGIAN-EULERIAN MODEL TO DESCRIBE SPARK-IGNITION PROCESSES AT ENGINE-LIKE TURBULENT FLOW CONDITIONS

With the engine technology moving towards more challenging (highly dilute and boosted) operation, spark-ignition processes play a key role in determining flame propagation and completeness of the combustion process. On the computational side, there is plenty of spark-ignition models available in literature and validated under conventional, stoichiometric SI operation. Nevertheless, these models need to be expanded and developed on more physical grounds since at challenging operation they are not truly predictive. This paper reports on the development of a dedicated model for the spark-ignition event at non-quiescent, engine-like conditions, performed in the commercial CFD code CONVERGE. The developed methodology leverages previous findings that have expanded the use and improved the accuracy of Eulerian-type energy deposition models. In this work, the Eulerian energy deposition is coupled at every computational time-step with a Lagrangian-type evolution of the spark channel. Typical features such as spark channel elongation, stretch, attachment to the electrodes are properly described to deliver realistic energy deposition along the channel during the entire ignition process. The numerical results are validated against schlieren images from an optical constant volume chamber and show the improvement in the simulation of the spark channel during the entire ignition event, with respect to the most commonly used energy deposition approach. Further development pathways are discussed to provide more physics-based features from the developed ignition model in the future.

Scarcelli, Riccardo↗