Search NASA⌕ Search

SEARCH · Search NASA

Results for “Design Basis”

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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Physics basis for the reference flat-top plasma scenario in the ST–E1 fusion power plant

As part of the U.S. Department of Energy’s Milestone-Based Fusion Energy Development Program, Tokamak Energy has completed the pre-concept design of the ST–E1 fusion power plant. ST–E1 is envisaged to operate in two phases: a pilot plant phase, targeting sustained net power production of 300 - 500 MWe for a duration >1 hr, followed by a commercial power plant phase targeting steady-state operations and a normalised overnight capital cost of ⩽12 000 $\$$/kWe. The design process adopted was highly iterative, integrating all major plant systems and progressing in a phased fidelity approach. At the pre-conceptual stage, the emphasis has been on exploring the design space, identifying the main system-level trade-offs, and making the key decisions that define the overall plant concept, rather than optimising a single operating point. This paper, part of a focused collection detailing the ST–E1 pre-concept design, addresses the development of a series of reference flat-top plasma operating points for the pilot plant phase. A modelling workflow was established to develop and assess candidate plasma design points and explore key dependencies. The workflow includes integrated core plasma modelling, magnetohydrodynamic (MHD) stability assessment, equilibrium generation, scrape-off-layer and exhaust modelling, heating & current drive design and optimisation, and turbulent transport modelling. Using this framework, the impact of several key parameters on the flat-top operating space was investigated, including the density limit, core radiation fraction and divertor power loading, level of external heating and curent drive power and assumed pedestal characteristics. The MHD stability, controllability and micro-stability characteristics of these plasmas were also analysed. These investigations informed the definition of a set of fully non-inductive, flat-top reference operating points that satisfy the high-level ST–E1 mission, including a low and high density case, a case that is stable to resistive wall modes and a case with reduced divertor power loading.

ST–E1↗
DOE OSTI2024

MARVEL Utilization Plan

This report provides a high-level overview of the utilization plan for the MARVEL microreactor. The main focus is on discussing testing and application-demonstration opportunities that leverage the reactor. With the reactor rapidly progressing towards demonstration, along with the short (2- year) operational window, it was deemed critical to establish a basis for how stakeholders can engage with the program and leverage the reactor as a testbed. This report discusses potential opportunities to use MARVEL, leveraging from data and design access to testing novel controls, and novel nuclear-electric and nuclear-heat applications. It provides guidance for interested stakeholders on potential funding opportunities that can be pursued to support tests during the operational lifetime of the reactor. The report discusses the recommended strategy for outreach and the organizational structure to review and select projects for participation. Interested stakeholders are encouraged to fill out a questionnaire on how they could leverage MAVEL at this link: https://qfreeaccountssjc1.az1.qualtrics.com/jfe/form/SV_72InKjSEz54Q2j4 It is important to emphasize that this is intended to be a living document (updated annually or as needed) with revisions issued as the MARVEL demonstration timeline evolves. Similarly, the framework for engagement is subject to change as the project progresses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Validation Studies of RELAP5-3D for High-Temperature Gas-Cooled Reactor Analysis Using a Refined RELAP5-3D Model of the High Temperature Test Facility

RELAP5-3D has been used extensively for high-temperature gas-cooled reactor (HTGR) analysis, but such analysis lies outside the validation basis for the code. Oregon State University (OSU) and the United States Department of Energy’s (DOE) Advanced Reactor Technologies (ART) – Gas-cooled reactor campaign worked together to design and operate the High Temperature Test Facility (HTTF) at OSU to provide validation data for prismatic HTGR thermal hydraulics analysis. Work using a previous RELAP5-3D model of HTTF demonstrated the ability to reproduce trends in HTTF data but an inability to reproduce the values measured in multiple experiments within the uncertainty. It was hypothesized that a new model with a finer radial nodalization would perform better for HTTF analysis. In this paper, we present the development of that more refined model and analyze HTTF experiments PG-27 and PG-29, a pressurized (PCC) and depressurized conduction cooldown (DCC) transient. Comparing PG-27 results to experimental data shows a better prediction of steady state and transient temperatures; however, a deeper dive reveals that better transient temperature predictions are a result of better initial conditions. The transient temperature rise in the core is comparable between the two models, but the legacy model predicts temperatures in the reflectors better. The new model demonstrates the ability to predict unique temperatures in each sector of the core during PG-29, capturing the azimuthal asymmetry; however, the temperature predictions still differ from measured temperatures. One hypothesis is that differences between the assumed and actual power distribution leads to the underprediction of the individual block temperatures. These results suggest that gaps and uncertainties in the measured boundary conditions for the HTTF tests do not allow to fully validate RELAP5-3D for prismatic HTGR analyses. The authors suspect that some of the differences between predicted and measured temperatures may be a result of uncertainties associated with HTTF itself rather than RELAP5-3D. We demonstrated improved validation for steady-state analysis, but significantly improved transient performance has yet to be recognized.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Large-scale real-time signal processing in physics experiments: the ALICE TPC FPGA pipeline

For LHC Run 3, the ALICE Time Projection Chamber was upgraded to operate in continuous readout mode. Interaction rates of up to 50 kHz in Pb-Pb collisions require real-time processing of more than 3 TB s -1 of raw detector data. This requirement is met by a custom FPGA-based processing pipeline that performs the complete front-end data treatment fully in-stream, including common-mode correction, pedestal subtraction, ion-tail filtering, zero suppression, and dense data packing. A central element of the design is a highly parallel common-mode correction algorithm operating directly on the streaming data. It robustly identifies signal-free readout channels on a time-bin basis and applies pad-dependent scaling to compensate for local variations in capacitive coupling in the GEM readout. In combination with pedestal subtraction and ion-tail filtering, this enables accurate baseline restoration under extreme high-occupancy conditions, preventing signal loss while efficiently suppressing noise prior to zero suppression. The pipeline operates continuously at the full detector bandwidth and reduces the raw input rate of approximately 3 TB s -1 to about 900 GBps for Pb-Pb collisions at the target interaction rate. Overall, it represents a large-scale FPGA-based real-time signal-processing implementation for high-energy physics detector readout.

Digital signal processing (DSP)↗
DOE OSTI2025

Architectures and random properties of symplectic quantum circuits

Parametrized and random unitary (or orthogonal) n-qubit circuits play a central role in quantum information. As such, one could naturally assume that circuits implementing symplectic transformations would attract similar attention. However, this is not the case, as $\mathbb{SP}(d/2)$—the group of d × d unitary symplectic matrices—has thus far been overlooked. In this work, we aim at starting to fill this gap. We begin by presenting a universal set of generators $\mathcal{G}$ for the symplectic algebra $\mathfrak{sp}(d/2)$, consisting of one- and two-qubit Pauli operators acting on neighboring sites in a one-dimensional lattice. Here, we uncover two critical differences between such set, and equivalent ones for unitary and orthogonal circuits. Namely, we find that the operators in $\mathcal{G}$ cannot generate arbitrary local symplectic unitaries and that they are not translationally invariant. We then review the Schur–Weyl duality between the symplectic group and the Brauer algebra, and use tools from Weingarten calculus to prove that Pauli measurements at the output of Haar random symplectic circuits can converge to Gaussian processes. As a by-product, such analysis provides us with concentration bounds for Pauli measurements in circuits that form t-designs over $\mathbb{SP}(d/2)$. To finish, we present tensor-network tools to analyze shallow random symplectic circuits, and we use these to numerically show that computational-basis measurements anti-concentrate at logarithmic depth.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Overview of ST40 results and future: expanding the physics basis of high-field spherical tokamaks

The goal of the ST40 programme is to explore the physics of high-field spherical tokamaks (STs), to validate empirical and theoretical models and, hence, to build confidence in predictions required to support the design of future generations of STs. ST40 is a compact high-field ST that has achieved the following parameters: R 0 = 0.4–0.55 m, I p = 0.20–0.85 MA, B t (R= 0.4 m) = 0.7–2.1 T, κ ⩽ 1.9, and A = 1.6–1.9. Highlights of recent experimental results include (i) H-mode and confinement studies at B t ⩽ 2.1 T, (ii) observation of bifurcation of the scrape-off-layer power fall-off width, λ q , into a ‘wide’ branch that follows existing H-mode scalings and a ‘narrow’ branch that exhibits λ q values that are up to 10 times lower than the predictions of established scalings, (iii) development of high-performance scenarios with plasma current, I p , up to 0.85 MA, (iv) development of highly non-inductive scenarios with high β p , and (v) the first ST40 experiments utilising the newly commissioned impurity powder dropper. The work on all these topics has been supported by a number of advancements in ST40 hardware and software, from plasma control to data analysis and interpretation. At the end of 2025, ST40 embarked on a major upgrade to further expand its capabilities by introducing, among other improvements, all-metal plasma-facing components, 1 MW of electron cyclotron heating, a pellet injector, and a pair of lithium evaporators for wall conditioning.

confinement↗
DOE OSTI2025

Structure-function studies of Vibrio cholerae quorum-sensing receptor CqsR signal recognition

Ethanolamine signaling through the transmembrane quorum-sensing receptor CqsR influencesVibrio choleraeniche recognition and host colonization. In this study, we present a comprehensive structure-function analysis of CqsR. Specifically, we have determined X-ray crystal structures of the CqsR periplasmic domain bound to the signaling agonist ethanolamine and its analogs, serinol and L-alaninol, as well as the ligand-free (apo) form of CqsR. The periplasmic ligand-binding domain of CqsR is a Cache domain, the most prevalent extracellular sensory module in prokaryotes. Our findings provide a rare structural comparison of ligand-bound and unbound states of a Cache domain receptor. Coupled with thermodynamic binding assays and genetic analyses, these structures elucidate the molecular basis of CqsR ligand specificity. This study not only advances the understanding of Cache domain function but also informs the identification of ligands for orphan Cache receptors and the rational design of signaling agonists and antagonists. Lastly, we discuss ligand-induced conformational changes in the CqsR Cache domains and explore the potential for the existence of additional regulatory ligands.

Microbiology↗
DOE OSTI2025

Design of the ECCE detector for the Electron Ion Collider

The EIC Comprehensive Chromodynamics Experiment (ECCE) detector has been designed to address the full scope of the proposed Electron Ion Collider (EIC) physics program as presented by the National Academy of Science and provide a deeper understanding of the quark-gluon structure of matter. To accomplish this, the ECCE detector offers nearly acceptance and energy coverage along with excellent tracking and particle identification. The ECCE detector was designed to be built within the budget envelope set out by the EIC project while simultaneously managing cost and schedule risks. Finally, this detector concept has been selected to be the basis for the EIC project detector.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Biophysical and Structural Features of αβT ‐Cell Receptor Mechanosensing: A Paradigmatic Shift in Understanding T‐Cell Activation

ABSTRACT αβT cells protect vertebrates against many diseases, optimizing surveillance using mechanical force to distinguish between pathophysiologic cellular alterations and normal self‐constituents. The multi‐subunit αβT‐cell receptor (TCR) operates outside of thermal equilibrium, harvesting energy via physical forces generated by T‐cell motility and actin‐myosin machinery. When a peptide‐bound major histocompatibility complex molecule (pMHC) on an antigen presenting cell is ligated, the αβTCR on the T cell leverages force to form a catch bond, prolonging bond lifetime, and enhancing antigen discrimination. Under load, the αβTCR undergoes reversible structural transitions involving partial unfolding of its clonotypic immunoglobulin‐like (Ig) domains and coupled rearrangements of associated CD3 subunits and structural elements. We postulate that transitions provide critical energy to initiate the signaling cascade via induction of αβTCR quaternary structural rearrangements, associated membrane perturbations, exposure of CD3 ITAMs to phosphorylation by non‐receptor tyrosine kinases, and phase separation of signaling molecules. Understanding force‐mediated signaling by the αβTCR clarifies long‐standing questions regarding αβTCR antigen recognition, specificity and affinity, providing a basis for continued investigation. Future directions include examining atomistic mechanisms of αβTCR signal initiation, performance quality, tissue compliance adaptability, and T‐cell memory fate. The mechanotransduction paradigm will foster improved rational design of T‐cell based vaccines, CAR‐Ts, and adoptive therapies.

Immunology↗
DOE OSTI2024

Oak Ridge National Laboratory Neutron Spin Echo Beamline on NB-2

Neutron Spin Echo (NSE) spectroscopy uniquely measures the Q-dependence of slow relaxation dynamics, and having such a machine at HFIR will advance polarized neutron spectroscopy and promote the study of biophysical and energy materials using neutrons. The 2018 Instrument Advisory Board (IAB) advises Neutron Sciences Directorate, ORNL to upgrade the cold neutron delivery system at HFIR, addressing geometrical challenges in neutron transfer from the bright cold source. This is being optimized now: the entrance to the guide system is moving closer to the source, and more guides are being added. However, there are still significant challenges to making the cold flux at the sample world-class. With the proposed guide system, NB-2 can deliver more than 10 6 polarized neutrons per cm 2 /sec below 8Å, and probably 10Å with further optimization. With no potential for running user experiments with neutrons longer than 15Å, the utility of such a machine for biological studies is limited. However, there is a large demand for this class of spectrometer in materials science, chemical engineering, and nanotechnology. Workshops held over the past decade and the three-source vision have highlighted the community's need for a low-angle, high-energy resolution spectrometer at HFIR. A detailed design study of this spectrometer is needed, focusing on optimizing the neutron delivery system for SANS-type studies. This neutron spectrometer would complement studies already performed on both SNSNSE and BASIS by overlapping and extend the dynamic range accessible, while acknowledging the proposed machine, EXPANSE, at the Second Target Station. Two technologies currently exist for such a spectrometer: traditional DC solenoids like those on BL-15 at SNS and IN15 at the ILL, and RF-flipper-based machines similar to RESEDA at FRMII. Either instrument would satisfy the scientific justification. However, there are strong business and scientific cases to utilize the thermal flux, the resonant expertise developed at ORNL, and the potential to utilize an entangled beam of neutrons to probe quantum matter by adopting the neutron resonant spin-echo configuration.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Investigation of design principles for metal-binding and conductive protein assemblies

Throughout the lifetime of this initiative, including renewals, we focused on understanding the fundamental principles of protein-protein interface design that enable predictable and modular spatial and kinetic control of multi-component protein self-assembly in 1D, 2D, and 3D, including the interface with inorganic materials, small molecules, and metal ions. We designed individual protein components that bind specific metal ions, including REEs and transport ions across lipid membranes. We created helical 1D filaments of repeating units with programmed periodicity, pitch, and multi-component environmentally responsive self-assembling protein fibers. We showed that these filaments reversibly assemble and disassemble under specific pH conditions and created end-specific caps that independently tune the balance of attachment and detachment rates at each terminus of the filament. Using similar filaments, we succeeded in binding arrays of heme and chlorophyll molecules and assembling patterned helical coatings around carbon nanotubes in efforts to create de novo conductive nanowires. By arraying REE binding sites in a large circular tandem array with a repeat protein-based cyclic oligomer, we created a molecular scaffold for superradiance and paramagnetic quantum sensing. We created a range of one-component and two-component self-assembling 2D arrays and showed that when designed to engage cell receptors, these arrays can control cell behavior from outside the cell signal to inside the cell. We designed helical repeat proteins with variable lengths displaying charged residues in a pattern matched to the cation lattice of mica. achieved a range of ordered states with an epitaxial match to the underlying crystal lattice. We further applied the learned principles of protein-induced biomineralization to design proteins with an interface lattice matching CaCO 3 and guide the formation of specific crystal forms of CaCO 3 from solution, a significant advance toward the global need to manage carbon. In all cases of mineral lattice matching and biomineralization, we followed assembly using molecularly resolved in situ AFM imaging and extracted information about assembly pathways and energetics, applying deep learning to quantify the dynamics of protein self-organization. We developed techniques for using dynamic metal-dependent interfaces on protein nanopores for discriminatively sensing dilute REEs in solution and demonstrated the use of strong metal-binding interfaces to drive nanocage disassembly for conditional nanocompartmentalization applications. This grant supported 11 people, including Asim Bera, Evans Brackenbrough, Andrew Borst, Nikita Hanikel, Timothy Huddy, Emily Joyce, Alex Young-Seug Kang, Ryan Kibler, Joshua Morris Lubner, Harley Pyles, and Shuai Zhang. The research effort culminated in the production of published papers and theses. Electronic Thesis/Dissertation are distributed by ProQuest/UMI Dissertation Publishing and made available on an open access basis through UW Libraries ResearchWorks Service.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Revealing the roles of the solid–electrolyte interphase in designing stable, fast-charging, low-temperature Li-ion batteries

Designing the solid–electrolyte interphase (SEI) is critical for stable, fast-charging, low-temperature Li-ion batteries. Fostering a “fluorinated interphase,” SEI enriched with LiF, has become a popular design strategy. Although LiF possesses low Li-ion conductivity, many studies have reported favorable battery performance with fluorinated SEIs. Such a contradiction suggests that optimizing SEI must extend beyond chemical composition design to consider spatial distributions of different chemical species. In this work, we demonstrate that the impact of a fluorinated SEI on battery performance should be evaluated on a case-by-case basis. Sufficiently passivating the anode surface without impeding Li-ion transport is key. We reveal that a fluorinated SEI containing excessive and dense LiF severely impedes Li-ion transport. In contrast, a fluorinated SEI with well-dispersed LiF (i.e., small LiF aggregates well mixed with other SEI components) is advantageous, presumably due to the enhanced Li-ion transport across heterointerfaces between LiF and other SEI components. An electrolyte, 1 M LiPF 6 in 2-methyl tetrahydrofuran (2MeTHF), yields a fluorinated SEI with dispersed LiF. This electrolyte allows anodes of graphite, μSi/graphite composite, and pure Si to all deliver a stable Coulombic efficiency of 99.9% and excellent rate capability at low temperatures. Pouch cells containing layered cathodes also demonstrate impressive cycling stability over 1,000 cycles and exceptional rate capability down to −20 °C. Through experiments and theoretical modeling, we have identified a balanced SEI-based approach that achieves stable, fast-charging, low-temperature Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

An In Situ Feed Monitoring System for Molten Salt Reactors with Fast Neutron Energy Spectrum Molten Salt Reactor Applications

Molten salt reactors (MSRs) are one of the six promising advanced reactor technologies selected for further research and development by the Generation IV International Forum. More than twenty MSR designs are actively being developed around the world. Several of these designs are liquid-fueled and intended for operation within the fast neutron energy spectrum.1 National regulations will require liquid-fueled MSRs to control and account for nuclear material within licensed facilities. Additionally, states with comprehensive safeguards agreements with the International Atomic Energy Agency (IAEA) are obligated to declare nuclear material quantities within facilities. In return, the IAEA Department of Safeguards independently verifies these quantities and provides assurance that the nuclear material and facility are being used only for peaceful purposes. One key distinction of liquid-fueled MSRs compared with other types of reactors is that in portions of the facility, the nuclear material is in bulk form rather than discrete items. Traditional nuclear material accounting techniques such as physical item counting and verification of serial numbers on fresh fuel assemblies do not translate directly to all process streams within liquid-fueled reactors. Liquid-fueled MSRs are typically designed with low excess reactivity. This feature provides safety benefits but also means that most MSRs require the addition of makeup fuel salt while a reactor is operational. The nuclear material in the initial fuel salt and in any makeup fuel salt must be quantified. Additionally, distinct nuclear material diversion and reactor misuse scenarios form the basis of the detection methods and monitoring systems developed for liquid-fueled MSRs. For example, the IAEA provides assurance that fuel salt containing nuclear material is not being diverted from the system, that the feed salt matches the reported actinide concentrations and uranium enrichment, and that no additional fertile material is being introduced into the system. Measurement systems currently used for nuclear material control and accounting are not directly applicable to achieving MSR safeguards goals. This paper concerns a system being designed to account for the nuclear material added to liquid-fueled MSRs and monitor for diversion and misuse scenarios related to MSR feed systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Fast meta-solvers for 3D complex-shape scatterers using neural operators trained on a non-scattering problem

Three-dimensional target identification using scattering techniques requires high accuracy solutions and very fast computations for real-time predictions in some critical applications. We first train a deep neural operator (DeepONet) to solve wave propagation problems described by the Helmholtz equation in a domain without scatterers but at different wavenumbers and with a complex absorbing boundary condition. We then design two classes of fast meta-solvers by combining DeepONet with either relaxation methods, such as Jacobi and Gauss-Seidel, or with Krylov methods, such as GMRES and BiCGStab, using the trunk basis of DeepONet as a coarse-scale preconditioner. We leverage the spectral bias of neural networks to account for the lower part of the spectrum in the error distribution while the upper part is handled inexpensively using relaxation methods or fine-scale preconditioners. The meta-solvers are then applied to solve scattering problems with different shape of scatterers, at no extra training cost. We first demonstrate that the resulting meta-solvers are shape-agnostic, fast, and robust, whereas the standard standalone solvers may even fail to converge without the DeepONet. We then apply both classes of meta-solvers to scattering from a submarine, a complex three-dimensional problem. We achieve very fast solutions, especially with the DeepONet-Krylov methods, which require orders of magnitude fewer iterations than any of the standalone solvers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Active space selection with self-healing diffusion Monte Carlo algorithms for periodic solids

Multideterminant Diffusion Monte Carlo (DMC) displays improved accuracy over single determinant DMC. Self-Healing Diffusion Monte Carlo (SHDMC) is a DMC based method that iteratively improves a multideterminant trial wavefunction. Although configuration interaction or complete active space (CAS) methods are very accurate and computationally feasible for many systems, they are not optimal for application to solids. SHDMC is accurate and designed for application to solids, so developing SHDMC based active space selection algorithms is a worthy endeavor. Here, we present and compare active space selection algorithms that are designed for use in conjunction with SHDMC, without relying on external approaches. For benchmarking, we calculated the ground state energy of a small unit cell of graphene and compared the results with a complete basis set extrapolated selected CI and a reference SHDMC trajectory. We found that systematically expanding the active space using an “auto-branching” algorithm optimally balances accuracy with computational practicality. To the best of our knowledge, this is the first work that demonstrates completely self-contained DMC-based active space selection algorithms that do not depend on external methods for determinant selection.

Spanedda, Nicole [ORNL]↗
DOE OSTI2025

BAGELS for simultaneous polarization, orbit, and optics control in electron storage rings

We present a new method for minimizing the effects of radiative depolarization in electron storage rings by use of a minimal number of special vertical orbit bumps. The bumps can be used to minimize the effects of radiative depolarization while simultaneously maintaining other common benefits of vertical orbits, e.g., transverse coupling and vertical dispersion control. Because simultaneously optimizing the large number of vertical correctors in a ring is operationally infeasible, we use dimensionality reduction to define a minimal number of the most effective groups of vertical correctors that can be optimized during operation, motivating the name “Best Adjustment Groups for ELectron Spin” (BAGELS). The method is streamlined by using suitable “basis bumps” instead of all individual vertical correctors. We define three types of basis bumps for different purposes: (i) generates no delocalized transverse coupling nor delocalized vertical dispersion, (ii) generates no delocalized vertical dispersion, and (iii) generates no delocalized transverse coupling. BAGELS has been essential in the design of the Electron Storage Ring (ESR) of the Electron-Ion Collider (EIC) and will be beneficial for any polarized electron ring, including FCC-ee. HERA and LEP would have likely benefitted as well. We use BAGELS to significantly increase polarization in the 18 GeV EIC-ESR, beyond what is achievable with conventional methods; in the 1-IP lattice, we nearly double the asymptotic polarization, and in the 2-IP lattice, we more than triple the asymptotic polarization. We also use BAGELS to construct knobs that can be used for global coupling correction, and knobs that generate vertical emittance for beam size matching, all while having minimal impacts on the polarization and orbit/optics. Published by the American Physical Society 2025

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Design, Analysis, and Experimental Testing of Hydrogen Lean Direct Injection Nozzles at Elevated Pressure

Abstract There are many challenges of commissioning a hydrogen combustor into future gas turbine engines; especially regarding achieving emissions goals. Previously, Escudero et al. and Tran et al. conducted a study to adapt the liquid fuel Lean Direct Injection (LDI) concept from Jet-A to gaseous natural gas-hydrogen blends and pure hydrogen [1], [2]. Experimental data was collected at atmospheric conditions using a Box Behnken design of experiments. The design of experiments suggested that biasing the air split in favor of the inner air circuit and increasing the swirl strength of this inner air passage resulted in improved NOx emissions, while the inverse was true for stability, which was quantified by studying the lean blowoff point (LBO) [1], [2]. The trends revealed by the original experiment [1], [2] provided a design direction for further iterations of the experimental hardware. The study presented herein describes the further investigation of such LDI injectors through experimental methods and computational fluid dynamic (CFD) simulations at atmospheric conditions, which were used to identify potential flow behaviors driving enhanced emissions performance. Further evaluation of select injectors from both studies was then conducted at elevated pressures up to 6 atmospheres. The results from both experiments are presented in this study, which include flame observations, emissions measurements, and operational challenges. NOx emissions results are reported on a volume basis in ppmvd corrected to 15% O2 and corrected for fuel. A predictive model for relating NOx emissions to test conditions at atmospheric conditions show high significance to adiabatic flame temperature while little to no significance to fuel composition for the best performing configurations. The results illustrate the connection between atmospheric testing and testing elevated pressures. The design direction indicated by the initial tests and CFD results in promising configurations for implementation into a Multi-point LDI array.

08 HYDROGEN↗
DOE OSTI2025

All-electron molecular tunnel ionization based on the weak-field asymptotic theory in the integral representation

Tunnel ionization (TI) underlies many important ultrafast processes, such as high-harmonic generation andstrong-field ionization. Among the existing theories for TI, many-electron weak-field asymptotic theory (ME-WFAT) is by design capable of accurately treating many-electron effects in TI. An earlier version of ME-WFATrelied on an accurate representation of the asymptotic tail of the orbitals, which hindered its implementation inGaussian-basis-set-based quantum chemistry programs. In this work, we reformulate ME-WFAT in the integralrepresentation, which makes the quality of the asymptotic tail much less critical, hence greatly facilitating itsimplementation in standard quantum chemistry packages. The integral reformulation introduced here is thereforemuch more robust when applied to molecules with arbitrary geometry. Here, we present several case studies, amongwhich is the CO molecule where some earlier theories disagree with experiments. Here we find that ME-WFATproduces the largest ionization probability when the field points from C to O, as experiments suggest. Anattractive feature of ME-WFAT is that it can be used with various types of multielectron methods whether ofdensity functional or multiconfiguration types, this inturn facilitates tunnel ionization calculation in systems exhibiting a strong multireference character.

74 ATOMIC AND MOLECULAR PHYSICS↗