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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.

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At least 55 records · Page 3

Development of prechamber enabled mixing-controlled combustion strategy for ultra-low methane emissions from lean burn natural gas engines

This numerical study explores the optimization of Prechamber Enabled Mixing-Controlled Combustion (PC-MCC) using natural gas in heavy-duty engines, aiming to enhance combustion efficiency to minimize methane slip and NOx emissions. The approach involves a prechamber ignition system, distinct from conventional spark ignition (SI) systems, to initiate combustion of direct injected natural gas. By leveraging the robust ignition characteristics of the prechamber, the PC-MCC method demonstrates significant potential in achieving efficient combustion akin to diesel engines but with lower greenhouse gas emissions. The research evaluates the effects of various geometric and operational parameters on the combustion process and emissions, including prechamber volume, nozzle diameter, direct injector (DI) geometry, and engine operating strategies. Computational Fluid Dynamics (CFD) simulations are utilized, focusing on a heavy-duty, single-cylinder engine modeled after the Caterpillar C9.3B engine. Key findings indicate that a prechamber volume of 3 cc, coupled with a nozzle diameter of 2.75 mm for two prechamber holes, strikes an optimal balance between combustion efficiency and emissions reduction. This configuration ensures robust combustion across a range of operating conditions while maintaining methane slip within targeted limits. Further investigation into DI geometry shows the significance of the injector umbrella angle and nozzle diameter in shaping the fuel-air mixing and combustion dynamics. An umbrella angle of 130° and a nozzle diameter of 300 microns are identified as optimal, promoting rapid and efficient combustion with minimized methane and NOx emissions. The study also investigates the impact of injection timing and pressure, highlighting their roles in controlling combustion timing and influencing emissions levels. Advanced injection timing is found to be crucial in achieving the desired low methane slip, whereas retarded injection timing assists to reduce NOx emissions while having a slight increase in methane emissions. Operating strategies incorporating various levels of Exhaust Gas Recirculation (EGR) are assessed for their effectiveness in further reducing emissions. The research demonstrates that a judicious combination of internal hot EGR and careful calibration of DI pressure and SOI timing can achieve significant reductions in NOx emissions while keeping methane slip under control. Specifically, an internal EGR level of 15%–25%, combined with DI pressures of 200–300 bar and injection timings at or after top dead center, is recommended. These findings contribute valuable insights into the development of advanced combustion techniques for natural gas engines, offering a viable pathway to reduce methane slip without compromising engine efficiency or performance. The PC-MCC system presents a promising solution for the future of heavy-duty natural gas engine technology to reduce methane emissions.

Nsaif, Osama↗

Achieving Diesel-Like Efficiency in a High Stroke-to-Bore Ratio DISI Engine under Stoichiometric Operation

This work explores pathways to achieve diesel-like, high-efficiency combustion with stoichiometric 3-way catalyst compatible spark ignition (SI). A high stroke-to-bore engine design (1.5:1) with cooled exhaust gas recirculation (EGR) and high compression ratio (r c ) was used to improve engine efficiency by up to 30% compared with a production turbocharged gasoline direct injection spark ignition engine. To achieve efficiency improvements, engine experiments were coupled with computational fluid dynamics simulations to guide and explain experimental trends between the original engine and the high stroke-to-bore ratio design (1.5:1). The effects of EGR and late intake valve closing (IVC) and fuel characteristics are investigated through their effects on knock mitigation. Direct injection of 91 RON E10 gasoline, 99 RON E0 gasoline, and liquified petroleum gas (i.e., propane/autogas) were evaluated with geometric rc ranging from 13.3:1 to 16.8:1. Finally, engine experiments demonstrated 47% gross thermal efficiency, and 45% net thermal efficiency at stoichiometric engine operation, at up to 17 bar IMEP and 2000 r/min with 16.8:1 rc.

42 ENGINEERING↗

Alchemy: A Model-Based Approach for 2D to 3D Autonomous Nuclear System Design

Engineering design of nuclear power plant (NPP) piping and equipment systems frequently bypasses crucial 2D system planning, instead moving straight to 3D modeling. This often leads to designs that exceed building envelope constraints, forcing expensive and time-consuming redesigns. When 2D modeling is employed, it typically involves labor-intensive manual workflows that convert 2D drawings into 3D models, resulting in inefficiencies and errors across design iterations. These workflows further suffer from poor software interoperability and dependence on proprietary software ecosystems, thereby contributing to schedule delays and cost overruns. This paper presents Alchemy, an autonomous framework that transforms 2D system definitions into Industry Foundation Classes (IFC)-compliant 3D building information models (BIMs) for expediting nuclear facility design at the conceptual preliminary phase. Using a model-based approach, the framework treats the 2D system diagram as the central reference model employed to automatically generate all subsequent outputs, ensuring consistency between the system definition and the resulting physical design. A web-based interface enables engineers to define hierarchical system topologies including associated equipment, geometric properties, and connectivity requirements. A two-phase equipment layout optimization algorithm automatically computes collision-free spatial configurations within predefined building envelopes. An artificial intelligence (AI)-assisted pipe routing module then generates orthogonal, collision-free routing paths, allowing the user to select either an A* search-based method or an Ant Colony Optimization (ACO)-based method. All outputs are authored natively in IFC format, relying on open-source technologies and standardized formats in order to ensure extensibility and eliminate proprietary software dependencies. The proposed framework is validated on two representative pressurized-water reactor (PWR)-based case studies, for which it autonomously generates IFC-compliant 3D models in minutes, drastically reducing workflows that typically require hours of manual effort. The generated model demonstrates topologically correct equipment placement, physically plausible spatial relationships, and collision-free pipe routing consistent with known PWR loop configurations. This work represents a foundational step toward digital engineering for nuclear facility preliminary design, with future ongoing development targeting design code compliance and expanded system complexity.

97 - MATHEMATICS AND COMPUTING↗

A Geometric Derivation of the Governing Equations of Motion of Nonholonomic Dynamic Systems

Here, in this paper, we present a Riemannian geometric derivation of the governing equations of motion of nonholonomic dynamic systems. A geometric form of the work-energy principle is first derived. The geometric form can be realized in appropriate generalized quantities, and the independent equations of motion can be obtained if the subspace of generalized speeds allowable by nonholonomic constraints can be determined. We provide a geometric perspective of the governing equations of motion and demonstrate its effectiveness in studying dynamic systems subjected to nonholonomic constraints.

42 ENGINEERING↗

Emissions and Flame Structure Assessment of Aeroengine Micromixing Injectors for Lean Direct Injection of Hydrogen and Hydrogen/Natural Gas Blends

Abstract The present study focuses on whether adapting low emissions liquid fuel injection concepts can be applied to gaseous mixtures. The goal is to develop an injector with specific geometric characteristics that will achieve the lowest emissions. This is conducted by evaluating emissions and flame diagnostics on a set of test hardware that has been developed for combustion of pure hydrogen and hydrogen/methane mixtures. The current test hardware adapts lean direct injection concepts from aeroengine injectors to a ground-based engine based on target flows associated with a Solar Turbines Industrial Engine gas turbine. A statistical test plan was developed to assess these geometric characteristics using a three level Box Behnken design. The test plan investigates the effect of injector flow splits, air swirl, fuel swirl, pressure drop, preheat temperature, fuel composition, and the adiabatic flame temperature on the flame structure and emissions performance. A total of 16 injectors were considered for a total of 688 test points for emission and imaging data. Emissions data were reported on a mass basis in ng/J and chemical reactor network analysis were conducted to further interpret emissions behavior. Images were also captured to analyze the flame structure features of interest including reaction volume, flame length, flame spread, and flame width. With these results, a predictive model for emissions was made to conclude the most optimal injector configuration is to have the highest level of air split (more volume of air through the injector plate versus the injector) and air swirl angle for both methane and hydrogen gas mixtures. The predictive emissions level for all of these cases were below 10 ng/J.

08 HYDROGEN↗

Terahertz Circular Dichroism Spectroscopy of Molecular Assemblies and Nanostructures

Chemical, physical, biological and materials engineering disciplines use a variety of chiroptical spectroscopies to probe geometrical and optical asymmetry in molecules and particles. Electronic (ECD) and vibrational (VCD) circular dichroism are the most common of these techniques and collectively enable the studies of electronic and vibronic transitions with energies between 0.1 and 5.0 eV. The vibrational states with characteristic energies in the range of 0.001–0.01 eV carry valuable information about concerted intermolecular motions in molecules and crystals involving multiple atoms. These vibronic transitions located in the terahertz (THz) part of the spectrum become increasingly more important for the chemistry, physics, and biology of complex molecules and materials However, the methodology and hardware of THz circular dichroism (TCD) are much less developed than the chiroptical spectroscopies for ultraviolet, visible, near- and mid infrared photons. In this report we provide theoretical foundations, practical implementations, comparative assessments, and exemplary applications of TCD spectroscopy. We show that the sign, intensity, and position of TCD peaks are highly sensitive to the three-dimensional structure and long-range organization of molecular crystals, which offer unique capabilities to study (bio) molecules, their crystals, and nanoscale assemblies and apply the novel data processing methodologies. TCD also offers a convenient toolbox to identify new physical phenomena, such as chiral phonons and their propagation in nanostructured matter. We also discuss the major challenges, emerging opportunities and promising research directions, including broad investigation of chiral phonons observed in chiral (nano) crystals and emerging machine learning methodologies for TCD in biological and nanoscale structures. Ubiquity of low-frequency vibrations with rotational components in biomolecular structures, combined with sharpness of peaks in TCD spectra, enables a variety of technological translations.

36 MATERIALS SCIENCE↗

Geometric and Material Variability Influences Stress States Relevant to Coastal Permafrost Bluff Failure

Scientific knowledge and engineering tools for predicting coastal erosion are largely confined to temperate climate zones that are dominated by non-cohesive sediments. The pattern of erosion exhibited by the ice-bonded permafrost bluffs in Arctic Alaska, however, is not well-explained by these tools. Investigation of the oceanographic, thermal, and mechanical processes that are relevant to permafrost bluff failure along Arctic coastlines is needed. We conducted physics-based numerical simulations of mechanical response that focus on the impact of geometric and material variability on permafrost bluff stress states for a coastal setting in Arctic Alaska that is prone to toppling mode block failure. Our three-dimensional geomechanical boundary-value problems output static realizations of compressive and tensile stresses. We use these results to quantify variability in the loci of potential instability. We observe that niche dimension affects the location and magnitude of the simulated maximum tensile stress more strongly than the bluff height, ice wedge polygon size, ice wedge geometry, bulk density, Young's Modulus, and Poisson's Ratio. Our simulations indicate that variations in niche dimension can produce radically different potential failure areas and that even relatively shallow vertical cracks can concentrate displacement within ice-bonded permafrost bluffs. These findings suggest that stability assessment approaches, for which the geometry of the failure plane is delineated a priori, may not be ideal for coastlines similar to our study area and could hamper predictions of erosion rates and nearshore sediment/biogeochemical loading.

54 ENVIRONMENTAL SCIENCES↗

U-splines: Splines over unstructured meshes

U-splines are a novel approach to the construction of a spline basis for representing smooth objects in Computer-Aided Design (CAD) and Computer-Aided Engineering (CAE). A spline is a piecewise-defined function that satisfies continuity constraints between adjacent cells in a mesh. U-splines differ from existing spline constructions, such as Non-Uniform Rational B-splines (NURBS), subdivision surfaces, T-splines, and hierarchical B-splines, in that they can accommodate local variation in cell size, polynomial degree, and smoothness simultaneously over more varied mesh configurations. Mixed cell types (e.g., triangle and quadrilateral cells in the same mesh) and T-junctions are also supported, although the continuity of interfaces with triangle and tetrahedral cells is limited in the present work. The U-spline algorithm introduces a new technique for using local null space solutions to construct basis functions for the global spline null space problem. The U-spline construction is presented for curves, surfaces, and volumes with higher dimensional generalizations possible. Lastly, a set of requirements are given to ensure that the U-spline basis is positive, forms a partition of unity, is complete, and is locally linearly independent.

42 ENGINEERING↗

Microstructurally Strained Pyrochlore–Perovskite Biphasic Electrocatalysts for the Oxygen Evolution Reaction

Efficiency of water splitting for hydrogen production is often limited by the sluggish kinetics of multiple electronic transfers required in the heterogeneous oxygen evolution reaction (OER). Catalyst design for reducing the high OER overpotential remains a major scientific challenge. Lattice-strain engineering, a method for tuning the electronic structure and surface geometric configuration of active sites, may greatly affect the interaction between adsorbates and catalytic surfaces for high activity and stability. Here, in this study, we present the synthesis of biphasic oxides of YPrSrRuMnO x , which consists of distinct phases of Y 2 Ru 2 O 7 pyrochlore and (Pr 0.7 Sr 0.3 )MnO 3 perovskite, and the development of a suitable analytical approach to study the strain–catalytic property relationship. Linear sweep voltammetry results reveal that the biphasic oxide exhibits approximately 3.1 times greater mass activity and 2.4 times larger turnover frequency (TOF) than single-phase Y 2 Ru 2 O 7 in the 0.1 M HClO 4 electrolyte. The biphasic catalyst is also about 3 times more stable than the single-phase oxide under acidic conditions. X-ray photoelectron spectroscopy, nitrogen isotherm, and electrochemical surface area analyses indicate that the oxidation state, specific surface area, and electrochemical surface area do not cause enough difference in the observed enhancement of OER performance. We examined the effects of microstrain on electrocatalysis, originating from lattice mismatch between different phases, using three different structural models. Specifically, we compared the Williamson–Hall method, standard stress–strain analysis, and Rietveld refinement in analyzing the structure–property relationship. Strain mapping using geometric phase analysis (GPA) further revealed significant microstrain and lattice dislocations localized near phase boundaries in the biphasic oxide, in contrast to the uniform strain in single-phase materials. The results reveal that the increased microstrain correlates well with the improved OER performance, as the biphasic oxide catalyst exhibits 2–3 times greater microstrain than Y 2 Ru 2 O 7 pyrochlore.

electrocatalysts↗

Softening of a flat phonon mode in the kagome ScV 6 Sn 6

Geometrically frustrated kagome lattices are raising as novel platforms to engineer correlated topological electron flat bands that are prominent to electronic instabilities. Here, we demonstrate a phonon softening at the k z = π plane in ScV 6 Sn 6 . The low energy longitudinal phonon collapses at ~98 K and q = $\tfrac{1}{3}$ $\tfrac{1}{3}$ $\tfrac{1}{2}$ due to the electron-phonon interaction, without the emergence of long-range charge order which sets in at a different propagation vector q CDW = $\tfrac{1}{3}$ $\tfrac{1}{3}$ $\tfrac{1}{3}$. Theoretical calculations corroborate the experimental finding to indicate that the leading instability is located at $\tfrac{1}{3}$ $\tfrac{1}{3}$ $\tfrac{1}{2}$ of a rather flat mode. We relate the phonon renormalization to the orbital-resolved susceptibility of the trigonal Sn atoms and explain the approximately flat phonon dispersion. Our data report the first example of the collapse of a kagome bosonic mode and promote the 166 compounds of kagomes as primary candidates to explore correlated flat phonon-topological flat electron physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Spin-orbit-splitting-driven nonlinear Hall effect in NbIrTe 4

The Berry curvature dipole (BCD) serves as a one of the fundamental contributors to emergence of the nonlinear Hall effect (NLHE). Despite intense interest due to its potential for new technologies reaching beyond the quantum efficiency limit, the interplay between BCD and NLHE has been barely understood yet in the absence of a systematic study on the electronic band structure. Here, we report NLHE realized in NbIrTe 4 that persists above room temperature coupled with a sign change in the Hall conductivity at 150 K. First-principles calculations combined with angle-resolved photoemission spectroscopy (ARPES) measurements show that BCD tuned by the partial occupancy of spin-orbit split bands via temperature is responsible for the temperature-dependent NLHE. Our findings highlight the correlation between BCD and the electronic band structure, providing a viable route to create and engineer the non-trivial Hall effect by tuning the geometric properties of quasiparticles in transition-metal chalcogen compounds.

36 MATERIALS SCIENCE↗

A code-to-code benchmark for magneto-convection in a horizontal duct

Liquid metals and magnetic fields are used in many technical applications such as metallurgy, crystal growth and nuclear fusion reactors. When an electrically conducting fluid moves in a magnetic environment, electric currents and electromagnetic forces are generated that affect velocity and pressure losses in the flow. These magnetohydrodynamic (MHD) interactions have to be investigated to optimize the engineering processes. The characteristics of MHD flows depend on the geometrical configuration, the strength of the applied magnetic field, the electrical properties of fluid and structural materials and the thermal conditions. In the so-called blankets for fusion reactors, where liquid metals are used to breed the plasma fuel component tritium and to extract the generated heat, magneto-convective flows play a crucial role in determining heat and mass transfer. Therefore, the availability of numerical codes to simulate this type of flow is mandatory and their validation is a necessary step to guarantee the reliability of the results. For that reason, a benchmark problem has been defined to simulate liquid metal flows in a horizontal rectangular duct heated from below and exposed to a non-uniform magnetic field. Results obtained by five research groups using different codes are compared.

benchmark↗

Transferable GeSn ribbon photodetectors for high-speed short-wave infrared photonic applications

We experimentally demonstrate a low-cost transfer process of GeSn ribbons to insulating substrates for short-wave infrared (SWIR) sensing/imaging applications. By releasing the original compressive GeSn layer to nearly fully relaxed state GeSn ribbons, the room-temperature spectral response of the photodetector is further extended to 3.2 μm, which can cover the entire SWIR range. Compared with the as-grown GeSn reference photodetectors, the fabricated GeSn ribbon photodetectors have a fivefold improvement in the light-to-dark current ratio, which can improve the detectivity for high-performance photodetection. The transient performance of a GeSn ribbon photodetector is investigated with a rise time of about 40 μs, which exceeds the response time of most GeSn (Ge)-related devices. In addition, this transfer process can be applied on various substrates, making it a versatile technology that can be used for various applications ranging from optoelectronics to large-area electronics. These results provide insightful guidance for the development of low-cost and high-speed SWIR photodetectors based on Sn-containing group IV low-dimensional structures.

42 ENGINEERING↗

Bond clusters control rupture force limit in shear loaded histidine-Ni 2+ metal-coordinated proteins

Dynamic noncovalent interactions are pivotal to the structure and function of biological proteins and have been used in bioinspired materials for similar roles. Metal-coordination bonds, in particular, are especially tunable and enable control over static and dynamic properties when incorporated into synthetic materials. Despite growing efforts to engineer metal-coordination bonds to produce strong, tough, and self-healing materials, the systematic characterization of the exact contribution of these bonds towards mechanical strength and the effect of geometric arrangements is missing, limiting the full design potential of these bonds. In this work, we engineer the cooperative rupture of metal-coordination bonds to increase the rupture strength of metal-coordinated peptide dimers. Utilizing all-atom steered molecular dynamics simulations on idealized bidentate histidine-Ni 2+ coordinated peptides, we show that histidine-Ni 2+ bonds can rupture cooperatively in groups of two to three bonds. We find that there is a strength limit, where adding additional coordination bonds does not contribute to the additional increase in the protein rupture strength, likely due to the highly heterogeneous rupture behavior exhibited by the coordination bonds. Further, we show that this coordination bond limit is also found natural metal-coordinated biological proteins. Using these insights, we quantitatively suggest how other proteins can be rationally designed with dynamic noncovalent interactions to exhibit cooperative bond breaking behavior. Altogether, this work provides a quantitative analysis of the cooperativity and intrinsic strength limit for metal-coordination bonds with the aim of advancing clear guiding molecular principles for the mechanical design of metal-coordinated materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Improved Productivity with Multilaser Rotary Powder Bed Fusion Additive Manufacturing

Laser powder bed fusion (LPBF) enables the fabrication of intricate, geometrically complex structures with a sufficiently fine surface finish for many engineering applications with a diversity of available feedstock metals. However, the production rate of LPBF systems is not well suited for mass production in comparison to traditional manufacturing methods. LPBF systems measure their deposition rates in 100's of grams per hour, while other processes measure in kilograms per hour or even in the case of processes such as forming, stamping, and casting, 100's of kilograms per hour. To be widely adopted in industry for mass production, LPBF requires a new scalable architecture that enables many orders of magnitude improvement in deposition rate, while maintaining the geometry freedom of additive manufacturing. This article explores concepts that could achieve as much as four orders of magnitude increase in the production rate through the application of (1) rotary table kinematic arrangements; (2) a dramatic number of simultaneously operating lasers; (3) reductions of laser optic size; (4) improved scanning techniques; and (5) an optimization of toroidal build plate size. To theoretically demonstrate the possibilities of production improvements, a productivity analysis is proposed for synchronous reluctance motors with relevance to the electric vehicle industry, given the recent increase in the diversity of printable soft magnetic alloys. The analysis provides insights into the impact of the architecture and process parameters necessary to optimize rotary powder bed fusion for mass production.

36 MATERIALS SCIENCE↗

Quantum Geometric Oscillations in Two-Dimensional Flat-Band Solids

Two-dimensional van der Waals heterostructures can be engineered into artificial superlattices that host flat bands with significant Berry curvature and provide a favorable environment for the emergence of novel electron dynamics. In particular, the Berry curvature can induce an oscillating trajectory of an electron wave packet transverse to an applied static electric field. Though analogous to Bloch oscillations, this novel oscillatory behavior is driven entirely by quantum geometry in momentum space instead of band dispersion. While the current from Bloch oscillations can be localized by increasing field strength, the current from the geometric orbits saturates to a nonzero plateau in the strong-field limit. Finally, in nonmagnetic materials, the geometric oscillations are even under inversion of the applied field, whereas the Bloch oscillations are odd, a property that can be used to distinguish these two coexisting effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Preserving Superconvergence of Spectral Elements for Curved Domains via $h$ and $p$-Geometric Refinement

Spectral element methods (SEM), extensions of finite element methods (FEM), have emerged as significant techniques for solving partial differential equations in physics and engineering. SEM can potentially deliver superior accuracy due to the potential superconvergence in nodal solutions for well-shaped tensor-product elements. However, the accuracy of SEM often degrades in complex geometries due to geometric inaccuracies near curved boundaries and the loss of superconvergence with simplicial or non-tensor-product elements. To overcome the first issue, we propose using h- and p-geometric refinement, which refines the mesh near high-curvature regions and increases the degree of geometric basis functions, respectively. We show that when using mixed-element meshes with tensor-product elements in the interior of the domain, curvature-based geometric refinement near boundaries can improve the accuracy of the interior elements by reducing pollution errors and preserving the superconvergence in nodal solutions. To address the second issue, we introduce a post-processing technique using the adaptive extended stencil finite element method (AES-FEM) to recover the accuracy near the curved boundaries. The combination of curvature-based geometric refinement and accurate post-processing offers an effective and easier-to-implement alternative to methods reliant on exact geometries. We demonstrate our techniques by solving the convection-diffusion equation in 2D and show up to two orders of magnitude of improvement in the solution accuracy, even when the elements are poorly shaped near boundaries.

97 MATHEMATICS AND COMPUTING↗

Half‐Integer Topological Charge Polarization of Quasi‐Dirac Bound States in the Continuum

Abstract The non‐trivial polarization topology of bound states in the continuum (BICs) provides new strategies in nanophotonics. The polarization topology depends on the geometric parameters and energy‐momentum dispersion of the system and can be engineered to add specific functionalities for light molding. Herein, such a possibility is investigated by studying the topology of the polarization states associated with the optical field radiated by BICs when Dirac‐cone‐degeneracy is lifted. The opening of a pseudogap in the Dirac cone dispersion of square‐lattice dielectric photonic crystal slabs is achieved by tuning the slab thickness. First, the emergence of half‐integer topological charges without the requirement of BIC annihilation is theoretically shown, which instead occurs when in‐plane inversion symmetry is broken. Then, using spin‐to‐orbital angular momentum conversion, the theory of half‐integer topological charges mediated by BICs is demonstrated and experimentally proved. The same device is able to give rise to vortices with different orbital angular momentum depending on the way it is illuminated, thus improving the potential of optical multiplexing. In addition, the additive character of the topology‐induced phase‐vortex generation is finally demonstrated for both integer and half‐integer charges using also vortex states as input beams, which is of relevance for information delivery.

36 MATERIALS SCIENCE↗