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At least 793 records · Page 44

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DOE OSTI2025

Power-Capping Metric Evaluation for Improving Energy Efficiency in HPC Applications

With high-performance computing systems now running at exascale, optimizing power-scaling management and resource utilization has become more critical than ever. This paper explores runtime power-capping optimizations that leverage integrated CPU-GPU power management on architectures like the NVIDIA GH200 superchip. We evaluate energy-performance metrics that account for simultaneous CPU and GPU power-capping effects by using two complementary approaches: speedup-energy-delay and a Euclidean distance-based multi-objective optimization method. By targeting a mostly compute-bound exascale science application, the Locally Self-Consistent Multiple Scattering (LSMS), we explore challenging scenarios to identify potential opportunities for energy savings in exascale applications, and we recognize that even modest reductions in energy consumption can have significant overall impacts. Our results highlight how GPU task-specific dynamic power-cap adjustments combined with integrated CPU-GPU power steering can improve the energy utilization of certain GPU tasks, thereby laying the groundwork for future adaptive optimization strategies.

Patrou, Maria [ORNL] (ORCID:0000000339754638)↗

DOE OSTI2025

Optimizing structured surfaces for diffractive waveguides

We introduce universal diffractive waveguide designs that can match the performance of conventional dielectric waveguides and achieve various functionalities. Optimized using deep learning, diffractive waveguides can be cascaded to form any desired length and are comprised of transmissive diffractive surfaces that permit the propagation of desired modes with low loss and high mode purity. In addition to guiding the targeted modes through cascaded diffractive units, we also developed various waveguide components and introduced bent diffractive waveguides, rotating the direction of mode propagation, as well as spatial and spectral mode filtering and mode splitting diffractive waveguide designs, and mode-specific polarization control. This framework was experimentally validated in the terahertz spectrum to selectively pass certain spatial modes while rejecting others. Without the need for material dispersion engineering diffractive waveguides can be scaled to operate at different wavelengths, including visible and infrared spectrum, covering potential applications in, e.g., telecommunications, imaging, sensing and spectroscopy.

Applied optics↗

DOE OSTI2025

Delineating the Impact of Diluent on High-Concentration Electrolytes for Developing High-Voltage LiNi 0.5 Mn 1.5 O 4 Spinel Cathode

LiNi 0.5 Mn 1.5 O 4 (LNMO) is a high-voltage spinel cathode with low nickel content, making it an attractive candidate for next-generation lithium-ion batteries (LIBs). However, its application is limited by interfacial instability with conventional carbonate-based electrolytes at high voltages. In this work, a localized saturated electrolyte (LSE) capable of stably operating up to 4.85 V is investigated. Molecular dynamics simulations and Fourier transform infrared spectroscopy reveal that adding “non-solvating” 1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluoropropyl ether diluent in the saturated electrolyte, more PF 6 − anions are present in the first solvation shell of Li + , at the expense of solvent molecules. This tailored solvation environment promotes the formation of a robust, LiF-rich cathode-electrolyte interphase that mitigates transition metal dissolution and parasitic side reactions. The optimized LSE enables excellent cycling performance, with 95% capacity retention in Li|LNMO half-cells after 100 cycles and 94% retention in Li 4 Ti 5 O 12 |LNMO full cells after 250 cycles, even at a practically relevant LNMO cathode loading of ≈15 mg cm −2 . In conclusion, these results highlight the benefits of electrolyte engineering and solvation structure control in advancing high-voltage LIB technologies.

LNMO cathode↗

DOE OSTI2025

Critical impact of experimentally-driven strut level anisotropic material models in advanced stress analysis of additively manufactured lattice structures

The rapid acceleration in materials discovery may overshadow the importance of thoroughly understanding the mechanical performance of newly developed materials in demanding environments. The recent interest in combining parametric studies with machine learning techniques to explore how changes in specific processing parameters or model inputs affect the overall behavior of a material system can only be truly beneficial if the governing constitutive relations describing material behavior are accurately established. In this study, we demonstrate the critical impact of accurately representing strut-level anisotropic material behavior in advanced stress analysis of additively manufactured lattice structures (AMLS). We introduce a systematic experimental and modeling approach for developing strut-level anisotropic elastoplastic material models that account for the influence of microstructural features such as porosity, texture, and surface roughness on the development of local anisotropic mechanical properties, which vary with strut orientation relative to the build direction (BD). As a result the presented material model captures and relates the statistics of spatially varying struts’ microstructural features to the local stress distribution. Our findings suggest that incorporating strut-level anisotropic material behavior into unit cell analysis significantly influences the load distribution and evolution of local stresses within the structure. Therefore, accounting for this anisotropy is critical for developing an understanding of unit cell behavior and performance, including subsequent topology/component design optimization based on this analysis.

Sahoo, Subhadip [University of Arizona]↗

DOE OSTI2024

Theoretical design and performance of three-dimensional, pillared FeS 2 cathodes

Three-dimensional (3D) electrode design can provide improved capacities and rate capabilities over conventional two-dimensional electrodes by enhancing electrical and ionic transport. Here, expanding upon our previous modeling efforts for conversion chemistry lithium-ion batteries, we develop a pseudo-four-dimensional (P4D) approach that is subsequently used to investigate the design of a pillared FeS 2 electrode. The model considers transport in three dimensions with an additional “fourth” dimension corresponding to the solid-state lithium transport within the active material particles. Additionally, we allow for expansion of the active material during the conversion reaction to understand how internal stresses impact the electrochemical performance of the cell. By optimizing the model with respect to areal capacity, we are able to predict areal capacities up to 16.8 mAh/cm 2 for an areal current density of 1.78 mA/cm 2 and a 103% improvement for the three-dimensional electrodes over planar electrodes of equal volume. Despite the promising results, our simulations suggest that 3D design may be difficult for conversion cathode materials due to the large internal stresses that arise during conversion. Nevertheless, the model is robust and adaptable to other materials that may be more suitable for 3D electrodes due to a lesser change in volume during discharge.

Conversion cathode materials↗

DOE OSTI2025

Techno-economic feasibility of borehole thermal energy storage system connected to geothermal heat pumps for seasonal heating load of two buildings in Fairbanks, Alaska

Borehole thermal energy storage (BTES) is an effective solution for managing imbalanced heating and cooling loads in cold regions. This study evaluated the long-term feasibility of a BTES system in the Fairbanks area, Alaska, through building energy modeling, resource characterization, and numerical modeling. The system was designed to store waste heat from a nearby coal power plant during summer and provide thermal energy during winter to geothermal heat pumps supplying heating loads in two buildings. Heating load profiles were modeled for the buildings using EnergyPlus, and the results indicated the annual heating load was 5.6 times greater than the cooling load. 40 borehole heat exchangers were pre-designed approximately 100 m away from the two buildings in terms of land availability and regulatorily optimized depth. The 20-year performance of the designed BTES system under two operational scenarios—one with a 5-year preheating period and one without—was numerically modeled using subsurface temperature and properties characterized through the literature review and thermal response tests. Both scenarios demonstrated that the BTES has the capacity to fully cover the heating loads in the two buildings throughout the 20-year lifetime. Production temperatures at central wells were 33 % higher on average than at outer wells in both scenarios. The 5-year preheating period increased subsurface and extraction temperatures, and correspondingly annual average and total thermal energy production was higher for 8 years than in the scenario without the preheating period. These results highlight the long-term reliability and sustainability of the BTES system in meeting heating demands over its lifetime, with the preheating period offering potential performance improvements. Implementing the BTES system in cold regions with high heating demand, such as Fairbanks, Alaska, could provide a long-term, sustainable energy solution for managing imbalanced heating and cooling loads.

15 GEOTHERMAL ENERGY↗

DOE OSTI2025

Numerical analysis of air dehumidification through electrospray-enhanced vortical flow cyclone separator

The dehumidification of air is a highly energy-intensive process, typically requiring vapor compression systems to cool the air significantly below its dew point temperature. Here, this study numerically investigates air dehumidification achieved by electrostatic and dielectrophoresis forces in a converging duct and centrifugal principles in cyclone separators. An electrospray was employed to energize water droplets, which then captured water vapor via dielectrophoresis. A novelty of the present study is the inclusion of a cyclone separator positioned downstream of the electrospray. This combination increased the dehumidification efficiency and controlled the flow of the condensate. By integrating electrospray technology and applying an electric field, this study examines the impact of particle separation efficiency, pressure drops, and cyclone performance on air dehumidification. The control parameters for air dehumidification were investigated. Three cyclones were modelled for airflow rates of 5 cubic feet per minute [cfm] (0.0024 m 3 /s), 38 cfm (0.0179 m 3 /s), and 200 cfm (0.094 m 3 /s). The results indicated air dehumidification was up to 5.7 % under environmental conditions, similar to those used to validate the CFD model. The degree of air dehumidification was primarily influenced by the electric charge acquired by the water droplets, their flight trajectory, and the vorticity intensity within the cyclone. Air dehumidification could increase by up to 13 % by increasing the number of droplets injected into the air stream, the flight time, and the electrical charge. The breakdown electric field strength threshold near the electrospray was a limiting factor for further enhancing dehumidification performance. This study examines the optimization of an electro-assisted dehumidification system that includes cyclone-based droplet separation through numerical analysis. The results provide insights into the design of energy-efficient air treatment technologies.

42 ENGINEERING↗

DOE OSTI2024

A New Simple-to-Configure Self-Perturbing Multivariable Extremum-Seeking Controller

This paper presents a new stochastic relay-based extremum-seeking controller (ESC) for multi-input-single-output (MISO) systems. The algorithm was developed with the goal of simplifying configuration to enable easier deployment to real-world problems. A solution is developed first for a static map and then adapted for a general class of dynamic systems. The number of configurable parameters is one per input channel for the static case and only one additional parameter is needed for the dynamic version. The problem of gradient identifiability is solved via the use of stochastic relay gains and a simple stability proof for the static case is presented. Simulation tests demonstrate the performance of the strategy for optimizing both static and dynamic systems.

Salsbury, Timothy [BATTELLE (PACIFIC NW LAB)]↗

DOE OSTI2024

Support size regulated ruthenium-sulfoacid-nitrogen sites intensify cellulose hydrogenolysis to 1,2-propylene glycol

Rational design of metal-acid-base multifunctional catalysts for upgrading cellulose to 1,2-propylene glycol (1,2-PG) is of great significance for building a sustainable world. However, it is time-consuming and tedious to regulate metal-acid-base sites to balance major reactions to render a high 1,2-PG yield. We herein report support size simultaneously regulated ruthenium-sulfoacid-nitrogen (Ru–SO 3 H–N) sites for cellulose hydrogenolysis to high yield 1,2-PG. Originated from the depolymerization and reassembly of zinc-1,3,5-benzenetricarboxylic acid (ZnBTC) fiber with zeolitic imidazolate framework (ZIF-8) in water, 2-methylimidazole infiltrated nanorod (ZnBTC(mIM)) with a varied aspect ratio was fabricated by varying the feed ratio of ZIF-8/ZnBTC. Upon being pyrolyzed, sulfonated and impregnated with Ru ions, the supported sites were tailored in terms of Ru single-atom/nanocluster ratio, SO 3 H acidity and N basicity. Further, the elaborately fabricated catalyst delivers 32.3% yield of 1,2-PG, corresponding to a high productivity of 67.71 mol h -1 g Ru -1 and a large turnover number of 34193, two and three orders of magnitude higher than those by using other Ru-containing catalytic systems for cellulose hydrogenolysis. The excellent performance can be attributed to optimized electronic and molecular structure of Ru–SO 3 H–N sites that can improve rate-determining cellulose hydrolysis/fructose hydrogenolysis, pivotal glucose isomerization with others to proceed at a matched rate. This study opens a new avenue to facilely tailor the metal-acid-base sites by rational design of size controlled supporting matrix.

1,2-Propylene glycol↗

DOE OSTI2025

Self-Aligned Fluorinated-Organic Ligand for Boosting the Performance of Perovskite Solar Cells

Surface passivation is evident to be one of the most efficient approaches to achieve high efficiency with superior stability of perovskite solar cells (PeSCs). However, most previous approaches to surface passivation involve adding an additional coating process either before or after perovskite film fabrication, thereby introducing an extra processing step and significantly increasing production costs. Here, a simple yet novel one-step interfacial passivation approach was implemented by utilizing the self-aligning properties of fluorinated organic ligands (F4TmI) within a perovskite precursor solution. The inherent propensity of the ligand to spontaneously anchor onto the surface of perovskite guides the crystallization process of perovskites, thus largely enhancing the device performance and humidity stability. The optimized F4TmI-based devices achieved an efficiency of 21.1%, surpassing that of the control (19.8%). Furthermore, the device stability significantly improved after the incorporation of F4TmI, maintaining 78.9 and 95.1% of its initial efficiency after aging at 60 °C and 60% relative humidity, respectively, for 330 h.

14 SOLAR ENERGY↗

DOE OSTI2025

Atomic-Scale Behavior of Radiation-Resistant ZnO under High-Energy Electron Bombardment

Understanding the atomic structure and defect characteristics of ZnO thin films is crucial for optimizing their electronic properties and performance in advanced applications. Here, we investigate the atomic structure and defect characteristics of atomic layer deposition (ALD)-grown ZnO thin films by using aberration-corrected scanning transmission electron microscopy (STEM). Atomic-resolution imaging identifies prevalent stacking faults, dipole disorder, and various grain boundary types, which are believed to influence the electronic properties of ZnO. Additionally, real-time electron beam exposure experiments demonstrate structural transformations, including crystal growth and surface rearrangements. These findings provide insights into the growth mechanisms of ALD ZnO under high-energy electron irradiation conditions, an important finding for the use of polycrystalline ZnO wide bandgap semiconductors in space-like conditions. In conclusion, our results underscore the capability of STEM in directly visualizing and quantifying atomic-scale defects and beam-induced transformations in radiation-resistant ZnO.

Defects↗

DOE OSTI2025

Ni-Rich Li[Ni x MnyCo 1– x – y ]O 2 Single Crystals as Superior Fast Charge Cathodes for Lithium-Ion Batteries

The utilization of single-crystal (SC) Li[Ni x MnyCo 1-x-y ]O 2 (NMC) cathodes has facilitated unparalleled performance in commercial high-energy lithium-ion batteries (LIBs). In the current study, we evaluate the application of SC cathodes in fast charge (FC)-LIBs where particle cracking is a predominant failure mechanism. Ni-rich SC-NMC samples with various compositions, sizes, and shapes are synthesized and investigated for their influence on FC performance. We reveal the necessity of utilizing smaller SCs (<1 μm) as larger sizes (>2 μm) experience significant particle-level lithium concentration gradients under FC conditions. To improve lithium transport and minimize side reactivities, we strategically expose the (104) crystal facets on the surface. Exceptional performance was observed on an optimized SC-LiNi 0.80 Mn 0.05 Co 0.15 O 2 , delivering a discharge capacity of 165 mAh/g even after 150 cycles at 6C charge. Our study not only demonstrates the promise of SC-NMC but also provides the key insights for the design and optimization of advanced cathodes for FC-LIBs.

25 ENERGY STORAGE↗

DOE OSTI2024

Photoelectrochemical CO 2 Reduction to CO Enabled by a Molecular Catalyst Attached to High-Surface-Area Porous Silicon

A high-surface-area p-type porous Si photocathode containing a covalently immobilized molecular Re catalyst is highly selective for the photoelectrochemical conversion of CO 2 to CO. It gives Faradaic efficiencies of up to 90% for CO at potentials of –1.7 V (versus ferrocenium/ferrocene) under 1 sun illumination in an acetonitrile solution containing phenol. Here, the photovoltage is approximately 300 mV based on comparisons with similar n-type porous Si cathodes in the dark. Using an estimate of the equilibrium potential for CO 2 reduction to CO under optimized reaction conditions, photoelectrolysis was performed at a small overpotential, and the onset of electrocatalysis in cyclic voltammograms occurred at a modest underpotential. The porous Si photoelectrode is more stable and selective for CO production than the photoelectrode generated by attaching the same Re catalyst to a planar Si wafer. Further, facile characterization of the porous Si-based photoelectrodes using transmission mode FTIR spectroscopy leads to highly reproducible catalytic performance.

14 SOLAR ENERGY↗

DOE OSTI2025

Exploring the Structural Origins of Optically Efficient One-Dimensional Lead Halide Perovskite Nanostructures

Metal halide perovskites have excellent optoelectronic properties. This study aims to determine how the optoelectronic properties of a model perovskite, cesium lead bromide (CsPbBr3), change with length and thickness in one dimension (1D). By examining the photophysics of CsPbBr3 quantum dots (QDs), nanowires (NWs), and nanorods (NRs), we observe the influence of confinement, exciton diffusion, and trapping on their optical properties. Our findings reveal that exciton diffusion to trap states limits the photoluminescence quantum yield (PLQY) of 1D CsPbBr3 in the weakly confined regime (8-14 nm) and explains their long-lived exciton dynamics, while enhanced radiative rates contribute to achieving near-unity PLQY in the strongly confined regime (<7 nm). Consequently, blue-emitting, 2.4 nm-thick CsPbBr3 NRs were 3.6X more emissive than the conventional CsPbBr3 QDs. This study underscores how structural optimization can improve the optoelectronic performance of CsPbBr3 and provides insight into the complex interplay of radiative and nonradiative processes in 1D ionic semiconductors.

Oddo, Alexander M↗

DOE OSTI2025

Assembly of small silica nanoparticles using lipid-tethered DNA ‘bonds’

Single-stranded DNA molecules modified with cholesterol functional groups are physically tethered to silica nanoparticles (diameter 25 nm) that are encapsulated in a lipid bilayer. Such tethering increases the azimuthal mobility of the DNA molecules across the nanoparticle surface and enables nonspecific bonding, eliminating the need for specialized surface chemistries (such as silane or thiol ligands). To induce assembly, double-stranded DNA ‘bridge’ molecules are then added with complementary nucleotides to the DNA ‘anchor’ molecules that are physically tethered to the lipids on the surface of the particles. Assembly is observed to occur at room temperature and without the need for temperature annealing. Using automated liquid handling tools, assemblies are created in high throughput and rapidly characterized using SAXS. It is determined that the relative concentration of DNA-to-silica and the ionic strength of the solution are important parameters that affect the resulting assembly. Analysis of SAXS data is performed using coarse-grained particle dynamics simulations. The results support the spontaneous formation of semi-crystalline particle assemblies by particle condensation, where the interparticle distance is tuned by the sequence of the DNA ‘bridge’ used to link the particles. Crystallinity analysis performed on the resulting simulations, optimized to match SAXS observations, suggest that particle clusters display increased crystallinity in the center of the clusters, but their maximum size remains relatively small (sub-micron) before settling occurs, which limits the extent of crystallization.

Chiang, Huat Thart [Univ. of Washington, Seattle, ↗

DOE OSTI2026

Correlated purification for restoring 𝑁-representability in quantum simulation

Experimentally measured reduced density matrices (RDMs) often violate constraints that ensure they represent N-electron states—known as N-representability conditions—because of statistical and hardware noise. In this work, we present a correlated purification framework based on semidefinite programming to restore the accuracy of a noisy, unphysical two-electron RDM (2-RDM). The method performs a bi-objective optimization that minimizes both the many-electron energy and the nuclear norm of the correction to the measured 2-RDM. The nuclear norm, often employed in matrix completion, promotes low-rank corrections, while the energy term acts as a regularization term that can improve the purity of the ground state. While the method is particularly effective for ground states, it can also be applied to excited and nonstationary states by decreasing the weight of the energy relative to the error norm. In an application to fermionic shadow tomography of large hydrogen chains, correlated purification yields substantial reductions in both energy and 2-RDM error, achieving chemical accuracy across dissociation curves. This framework provides a robust strategy for tomography in many-body quantum simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Analytic Neural Network Gaussian Process Enabled Chance-Constrained Voltage Regulation for Active Distribution Systems with PVs, Batteries and EVs

This paper proposes an analytic neural network Gaussian process (NNGP)-based chance-constrained real-time voltage regulation method for active distribution systems with photovoltaics (PVs), batteries, and electric vehicles (EVs). NNGP can utilize historical measurement data to achieve real-time probabilistic node voltage estimation through Bayesian inference. Then, NNGP is fully analytically embedded into the optimal power flow model to perform voltage regulation and adapt to various topological changes. The uncertainties of voltage estimations are easily considered via the chance constraint, and it has been shown that the adoption of this chance constraint can significantly improve the reliability of voltage regulation under various scenarios. The comparison results with other methods, carried out on a real 759-node distribution system located in western Colorado, U.S., show that the proposed method can achieve accurate voltage estimation across different topologies and reliably perform voltage regulation considering PVs, batteries, and EVs.

active distribution systems↗

DOE OSTI2024

WEC as a multiport

SAND2025-00555O WEC as a multiport is a software tool that simplifies the modeling and design of ocean wave energy converters (WECs) using a multi-port network framework in the frequency domain. Users can simulate the dynamic interactions between WECs and ocean waves, optimizing energy extraction and system performance. This tool supports the analysis of complex wave energy systems, aiding in the development of efficient and effective WEC designs. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Coe, Ryan↗