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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Multi-atom Pt and PtRu catalysts for high performance AEMFCs with ultra-low PGM content

To reduce the platinum group metal (PGM) loading in anion exchange membrane fuel cells (AEMFCs), it is important to transition to catalysts with very low PGM content, and eventually to catalysts that are completely PGM-free. Here, in this work, four supported low-PGM Pt and PtRu catalysts were prepared using a new, simple, scalable technique: Controlled Surface Tension (CST) method. CST allows for a high density of very small multi-atom clusters. Catalysts were physically characterized using a wide array of techniques and tested for their ORR and HOR activity both ex-situ and integrated into operating AEMFCs. The PGM loading was reduced by a factor of 14 while achieving comparable performance to commercial catalysts. AEMFCs were also assembled with ultralow PGM loading (0.05 mgPGM cm -2 ), where PtRu anodes were paired with Fe–N–C cathodes to achieve a specific power of 25 W/mg PGM (40 W/mg Pt ).

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

High-performance all-solid-state Li–S batteries enabled by an all-electrochem-active prelithiated Si anode

The development of all-solid-state Li–S batteries has been greatly impeded by dendrite growth and dendrite penetration, which are both related to the Li metal anode. As a compromised alternative, we report lithium silicide (Li x Si) as a dendrite-free and high-capacity anode with Li source. Here, the as-synthesized Li x Si is relatively soft, highly electronically conductive, and with a high Li diffusivity. These distinctive properties make Li x Si anode viable as an “all-electrochem-active” electrode (consisted of 100 wt.% Li x Si). Compared with the typical composite electrode, the all-electrochem-active electrode not merely maximizes the electrode-level energy density but also minimizes the electrolyte-related interfacial degradation. Li x Si symmetric cell demonstrates a reversible cycling at 4 mA cm –2 for over 320 h. Stress change and morphological evolution of the Li x Si electrode are investigated upon dealloying/alloying. When paired with a S cathode (active mass loading of 3 mg cm –2 ), Li x Si–S full cell shows a good cycling behavior over 500 cycles and rate performance (69% capacity retained at 1.2C) even at 25 °C.

25 ENERGY STORAGE↗
DOE OSTI2020

High-Entropy Metal Sulfide Nanoparticles Promise High-Performance Oxygen Evolution Reaction

Transition metal sulfide with a multi-elemental nature represents a class of promising catalysts for oxygen evolution reaction (OER) owing to its good catalytic activity. However, its synthesis remains a grand challenge due to the thermodynamic immiscibility of the constituent multimetallic elements in a sulfide structure. Herein, we for the first time report a high-entropy metal sulfide (HEMS, i.e., (CrMnFeCoNi)Sx) solid solution nanoparticles. Computational and X-ray photoelectron spectroscopy analysis suggest that the (CrMnFeCoNi)S x exhibits a synergistic effect among metal atoms that leads to desired electronic states to enhance OER activity. The (CrMnFeCoNi)Sx nanoparticles showed one of the best activities (low overpotential 295 mV at 100 mA cm -2 in 1 M KOH solution) and good durability (only slight polarization after 10 hours by chronopotentiometry) compared with the unary, binary, ternary, and quaternary sulfide counterparts. This work opens up a new synthesis paradigm for high-entropy compound nanoparticles for highly efficient electrocatalysis applications.

25 ENERGY STORAGE↗
DOE OSTI2023

Effects of Laser Bandwidth in Direct-Drive High-Performance DT-Layered Implosions on the OMEGA Laser

In direct-drive inertial confinement fusion, the laser bandwidth reduces the laser imprinting seed of hydrodynamic instabilities. The impact of varying bandwidth on the performance of direct-drive DT-layered implosions was studied in targets with different hydrodynamic stability properties. The stability was controlled by changing the shell adiabat from (α F ≃ 5) (more stable) to (α F ≃ 3.5) (less stable). Herein these experiments show that the performance of lower adiabat implosions improves considerably as the bandwidth is raised indicating that further bandwidth increases, beyond the current capabilities of OMEGA, would be greatly beneficial. These results suggest that the future generation of ultra-broadband lasers could enable achieving high convergence and possibly high gains in direct drive ICF.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

A High Performance Sparse Tensor Algebra Compiler in MLIR

Sparse tensor algebra is widely used in many applications, including scientific computing, machine learning, and data analytics. The performance of sparse tensor algebra kernels strongly depends on the intrinsic characteristics of the input tensors, hence many storage formats are designed for tensors to achieve optimal performance for particular applications/architectures, which makes it challenging to implement and optimize every tensor operation of interest on a given architecture. We propose a tensor algebra domain-specific language (DSL) and compiler framework to automatically generate kernels for mixed sparse-dense tensor algebra operations. The proposed DSL provides high-level programming abstractions that resemble the familiar Einstein notation to represent tensor algebra operations. The compiler introduces a new Sparse Tensor Algebra dialect built on top of LLVM's extensible MLIR compiler infrastructure for efficient code generation while covering a wide range of tensor storage formats. Our compiler also leverages input-dependent code optimization to enhance data locality for better performance. Our results show that the performance of automatically generated kernels outperforms the state-of-the-art sparse tensor algebra compiler, with up to 20.92x, 6.39x, and 13.9x performance improvement over state-of-the-art tensor algebra compilers, for parallel SpMV, SpMM, and TTM, respectively.

Tian, Ruiqin↗
DOE OSTI2022

Design study of an edge current density diagnostic using new high-performance single-channel beam emission spectrometers at DIII-D

A novel Motional Stark Effect spectroscopy system has been designed for application at the DIII-D tokamak. The system is optimized for studies of the poloidal and toroidal magnetic field in the plasma pedestal region with frame rates of up to 10 kHz. Further, light from an existing high-photon-throughput collection lens is analyzed using four single-channel f/2.8 Czerny–Turner spectrometers that use custom-made lens systems instead of mirrors. Each spectrometer has two separate outgoing legs and is operated in a positive grating order, which allows for simultaneous observations of D-alpha and D-beta spectra. Forward modeling using the code FIDASIM shows a radial resolution of the system close to 0.6 cm and sufficiently good spectral resolution when masking the high throughput light collection lens in the horizontal direction to avoid overly strong Doppler broadening of beam emission lines. Moreover, a detailed sensitivity study considering realistic levels of readout and photon noise shows that the poloidal and toroidal magnetic field strengths can be inferred with an uncertainty of less than 1%, which will allow the inference of changes of the plasma current during transient events.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

A Perspective on Scalable AI on High-Performance Computing and Leadership Class Supercomputing Facilities [Industrial and Governmental Activities]

Many scientific applications that support the mission of the US Department of Energy (US-DoE) require modeling complex engineering and/or physical systems. Here, examples of such complex systems arise from: (a) materials science to develop new compounds with exceptional mechanical and thermodynamical properties (e.g., resistance to mechanical stresses and high temperatures), (b) structural and nuclear engineering to model the temporal evolution of the structural damage of concrete shields exposed to continuous neutron and gamma radiations emitted by the nuclear reactor core, (c) urban sciences (e.g., transportation and smart buildings), and (d) power grid systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Upcycling Polyethylene Waste Into Hybrid Graphitic Porous Carbon Materials Used in High-Performance Zinc-Ion Hybrid Capacitors

Polyethylene (PE) waste is a challenge to upcycle into useful materials because this plastic tends to decompose into volatile compounds when heated at relatively low temperatures. In this work, we report a chemical process that addresses this challenge by converting mixtures of linear low-density polyethylene (LLDPE), low-density polyethylene (LDPE), and high-density polyethylene (HDPE) waste into a hybrid graphitic porous carbon (HGPC) that can be used as a zinc-ion hybrid capacitor cathode. The process uses a low temperature thermal oxidation pre-treatment step, with assistance of an inert solid additive (KCl) to increase the effective surface area of the PE melt, to functionalize, cross-link, and stabilize the PE waste followed by carbonization and catalytic graphitization steps at higher temperatures with a potassium carbonate (K2CO3) catalyst. The PE waste derived HPGC (PW-HPGC) has a hybrid structure composed of graphene-like carbon nanosheets grown on the surface of carbon particles, high porosity with the Brunauer–Emmett–Teller (BET) specific surface area up to 1,763 m2g-1, and good graphitic degree with average Raman I2D/IG ratios of 0.53. When used as a cathode material for zinc-ion hybrid capacitors, this PW-HGPC exhibits an excellent specific capacity up to 126.7 mAhg-1 at high mass loading of 10 mgcm-2. Moreover, PW-HGPC exhibits remarkable cycling stability with capacity retention of >94% after 10,000 cycles at a current density of 2.0 A g-1.

hybrid graphitic porous carbon↗
DOE OSTI2025

High‐Performance Low‐Emissivity Paints Enabled by N‐Doped Poly(benzodifurandione) (n‐PBDF) for Energy‐Efficient Buildings

Abstract Low‐emissivity (low‐e) paints reduce radiative heat exchange between buildings and the environment, stabilizing indoor climates and lowering air conditioning demand. However, low‐cost, durable, and colored low‐e paints have yet to be demonstrated. Here, an approach is proposed using n‐doped poly(benzodifurandione) (n‐PBDF), a transparent organic conducting polymer, coated over colored commercial paints. This achieves a low thermal emissivity of 0.19 in the mid‐infrared spectrum, attributed to the efficient charge transport of delocalized π‐electrons in n‐PBDF structure. The reduction in thermal emissivity aids in regulating building temperatures by minimizing heat transfer between buildings and their surroundings across diverse climate zones and seasons. The n‐PBDF coating preserves the underlying paint's color due to its high visible transparency, meeting aesthetic requirements. It also shows strong stability in accelerated indoor weathering tests, ensuring long‐term performance. Simulations estimate annual HVAC energy savings of over 10,800 kWh in San Francisco and 5,500 kWh in Chicago for the typical mid‐rise apartments. The paint's versatility, scalability, and durability make it suitable for buildings, vehicles, and greenhouses, aiding urban heat island mitigation.

Liu, Xiaojie [School of Mechanical Engineering and↗
DOE OSTI2026

Improvements in optical metrology for high-performance variable-line-spacing x-ray gratings

Here, we discuss a project to develop a precision metrology system for variable-line-spacing x-ray gratings using interferometric microscopes. We are developing test standards and calibration techniques to measure and correct for geometrical distortion and blur, and data processing techniques to combine multiple measurements and measure line spacing with high accuracy.

Calibration methods↗
DOE OSTI2025

NiAl–MoO 2 S 2 Nanoparticles: Structural Evolution and Mechanistic Insights into High-Performance Selenium Oxyanion Removal across Diverse pH Conditions

Advancing sorbent materials for the selective removal of toxic oxyanions from water requires synthetic control, tunable chemistry, and an atomic-level understanding of structure–function relationships. Here, we report the synthesis and detailed characterization of NiAl–MoO 2 S 2 , a novel layered double hydroxide (LDH) nanomaterial designed for the efficient sequestration of selenium oxoanions (SeO 3 2– and SeO 4 2– ) from complex aqueous environments. The material is synthesized through a room-temperature ion-exchange process, wherein interlayer NO 3 – anions in NiAl–LDH are replaced with MoO 2 S 2 2– clusters, forming high-surface-area, flower-like nanoparticles. Comprehensive structural analysis using the synchrotron X-ray pair distribution function, X-ray absorption spectroscopy, and X-ray photoelectron spectroscopy reveals a distinct chemical transformation of intercalated [MoO 2 S 2 ] 2– into [Mo 2 O 2 S 6 ] 2– -like clusters, generating redox-active interlayers that drive selenium capture. This tailored interfacial chemistry underpins the material’s exceptional sorption performance, achieving distribution coefficients (K d ) ≥ 10 6 mL/g and maximum capacities of 343 mg/g for SeO 4 2– and 514 mg/g for SeO 3 2– , outperforming state-of-the-art inorganic sorbents. Importantly, NiAl–MoO 2 S 2 maintains high selectivity and capacity across acidic, neutral, and alkaline pH, efficiently removing selenium from ppm to sub-10 ppb trace levels, even in the presence of competing ions typical of natural and industrial waters. The selenium uptake proceeds via reductive precipitation coupled with the oxidation of molybdenum and sulfide within the LDH framework. This study highlights the power of strategic synthetic modification and interlayer functionalization in LDHs to unlock new structural motifs and redox chemistries, offering a scalable route to advanced materials for environmental remediation.

Adsorption↗
DOE OSTI2021

Design and processing for high performance Li ion battery electrodes with double-layer structure

A two-layer LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) cathode has been designed and fabricated containing a “power layer” and “energy layer”, with corresponding porosity and particle size prescribed to each layer to achieve best utilization of electrode material (maximum integrated depth of discharge across the electrode thickness) at high applied current. The cathode showed a 17% improvement in capacity when tested in symmetric cells. When applying the design to a full cell, where both positive and negative electrodes contain power and energy layers, a 74% increase in discharge capacity at 2C was achieved compared to the cell with conventional electrodes. Furthermore, this demonstrates an avenue to increase energy and power density of lithium–ion batteries and enable fast charging capability.

25 ENERGY STORAGE↗
DOE OSTI2023

A high-performance implementation of atomistic spin dynamics simulations on x86 CPUs

Atomistic spin dynamics simulations provide valuable information about the energy spectrum of magnetic materials in different phases, allowing one to identify instabilities and the nature of their excitations. However, the time cost of evaluating the dynamical correlation function S(q,t) increases quadratically as the number of spins N, leading to significant computational effort, making the simulation of large spin systems very challenging. In this work, here, we propose to use a highly optimized general matrix multiply (GEMM) subroutine to calculate the dynamical spin-spin correlation function that can achieve near-optimal hardware utilization. Furthermore, we fuse the element-wise operations in the calculation of S(q,t) into the in-house GEMM kernel, which results in further performance improvements of 44\% - 71\% on several relatively large lattice sizes when compared to the implementation that uses the GEMM subroutine in OpenBLAS, which is the state-of-the-art open source library for Basic Linear Algebra Subroutine (BLAS).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers

The race to meet the challenges of the global pandemic has served as a reminder that the existing drug discovery process is expensive, inefficient and slow. There is a major bottleneck screening the vast number of potential small molecules to shortlist lead compounds for antiviral drug development. New opportunities to accelerate drug discovery lie at the interface between machine learning methods, in this case, developed for linear accelerators, and physics-based methods. The two in silico methods, each have their own advantages and limitations which, interestingly, complement each other. Here, we present an innovative infrastructural development that combines both approaches to accelerate drug discovery. The scale of the potential resulting workflow is such that it is dependent on supercomputing to achieve extremely high throughput. We have demonstrated the viability of this workflow for the study of inhibitors for four COVID-19 target proteins and our ability to perform the required large-scale calculations to identify lead antiviral compounds through repurposing on a variety of supercomputers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Rapid advances enabling high-performance inverted perovskite solar cells

Perovskite solar cells (PSCs) that have a positive–intrinsic–negative (p–i–n, or often referred to as inverted) structure are becoming increasingly attractive for commercialization owing to their rapid increase in power conversion efficiency, easily scalable fabrication, reliable operation and compatibility with various perovskite-based tandem device configurations. In this report we review key material and device considerations for making highly efficient and stable p–i–n PSCs. First, we summarize key advances in charge transport materials, which were critical to the rapid power conversion efficiency progress. Second, we discuss promising perovskite compositions and fabrication methods. We highlight various additive engineering approaches to improve the perovskite layer as well as interface engineering strategies that target either the buried or top perovskite surface layer. Third, we review progress in tandem devices, focusing on optimization of the interconnection layer. Next, we summarize the status and strategies for improving p–i–n PSC stability, especially considering the challenges of outdoor applications. We also provide prospects for future research directions and challenges.

14 SOLAR ENERGY↗
DOE OSTI2022

Recent Developments of Tin (II) Sulfide/Carbon Composites for Achieving High-Performance Lithium Ion Batteries: A Critical Review

The ever-increasing worldwide energy demand and the limited resources of fossil have forced the urgent adoption of renewable energy sources. Additionally, concerns over CO 2 emissions and potential increases in fuel prices have boosted technical efforts to make hybrid and electric vehicles more accessible to the public. Rechargeable batteries are undoubtedly a key player in this regard, especially lithium ion batteries (LIBs), which have high power capacity, a fast charge/discharge rate, and good cycle stability, while their further energy density improvement has been severely limited, because of the relatively low theoretical capacity of the graphite anode material which is mostly used. Among various high-capacity anode candidates, tin (II) sulfide (SnS 2 ) has been attracted remarkable attention for high-energy LIBs due to its enormous resource and simplicity of synthesis, in addition to its high theoretical capacity. However, SnS 2 has poor intrinsic conductivity, a big volume transition, and a low initial Coulombic efficiency, resulting in a short lifespan. SnS 2 /carbon composites have been considered to be a most promising approach to addressing the abovementioned issues. Therefore, this review summarizes the current progress in the synthesis of SnS 2 /carbon anode materials and their Li-ion storage properties, with special attention to the developments in Li-based technology, attributed to its immense current importance and promising prospects. Finally, the existing challenges within this field are presented, and potential opportunities are discussed.

25 ENERGY STORAGE↗
DOE OSTI2025

Dielectric Engineering of ZnO@ZIF‐8 for High‐Performance Triboelectric Nanogenerators and Self‐Powered Humidity Sensors

Porous metal oxide–metal-organic framework (MO x @MOF) hybrids offer synergistic effects that enhance surface charge density, electronic structure, and textural properties, making them ideal for self-powered sensing applications. Here, uniform, and pinhole-free ternary porous ZnO–PTFE@ZIF-8 hybrid films are developed on room-temperature co-sputtered ZnO–polytetrafluoroethylene (PTFE) composite films, where ZnO serves as a self-sacrificial precursor to precisely regulate ZIF-8 (Zn-MeIm 2 ) growth through solvothermal methods. The resulting TENG achieves a high output power density of 0.67 mW cm −2 , attributed to the synergistic effects of fluorine-rich PTFE and methyl-functionalized ZIF-8, which enhance surface charge density and dielectric response. By tuning PTFE content in the ZnO–PTFE composite, the dielectric constant and triboelectric output is optimized. The ZP60@ZIF-8-based device also demonstrates excellent humidity sensing performance, with a wide detection range (20–99% RH) and ultrahigh sensitivity (R V % of 19 900%, R I % of 19 325% at 99% RH). These results position ZP@ZIF-8-based TENGs as promising platforms for next-generation self-powered sensors and smart wearable electronics.

42 ENGINEERING↗