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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Exploring the Use of Flexible Circuit Boards to the Increase Power Density of a Rotary Triboelectric Nanogenerator

EExpansion on previous triboelectric nanogenerator (TENG) research that investigated a freestanding rotary TENG. The previous prototype used a single printed circuit board (PCB) stator with exposed copper electrodes and an arcylic rotor with vinyl-cut fluorinated ethylene propylene (FEP) wedges. The second generation prototype again used a PCB stator but used a flexible PCB rotor consisting of alternating polyamide and copper wedges. This prototype was assembled in a stacked configuration, with the intent of increasing current output. Results indicated that the internal resistance of the prototype was decreased, allowing for higher current output. However, degradation of the power output was observed, which led to decay testing of the prototypes. To overcome charge decay, a self-exciting design is suggested as further work.

42 ENGINEERING↗
DOE OSTI2021

Performance of a Natural Gas Solid Oxide Fuel Cell System With and Without Carbon Capture

The fuel cell program at the United States Department of Energy (DOE) National Energy Technology Laboratory (NETL) is focused on the development of low-cost, highly efficient, and reliable fossil-fuel-based solid oxide fuel cell (SOFC) power systems that can generate environmentally-friendly electric power with at least 90 percent carbon capture. NETL’s SOFC technology development roadmap is aligned with near-term market opportunities in the distributed generation sector to validate and advance the technology while paving the way for utility-scale natural gas (NG)- and coal-derived synthesis gas-fueled applications via progressively larger system demonstrations. The present study represents a part of a series of system evaluations being carried out at NETL to aid in prioritizing technological advances along research pathways to the realization of utility-scale SOFC systems, a transformational goal of the fuel cell program. In particular, the system performance of utility-scale NG fuel cell (NGFC) systems with and without carbon dioxide (CO2) capture is presented. The NGFC system analyzed features an external auto-thermal reformer (ATR) feeding the fuel to the SOFC system consisting of planar anode-supported SOFC with separated anode and cathode off-gas streams. In systems with CO2 capture, an air separation unit (ASU) is used to provide the oxygen for the ATR and for the combustion of unutilized fuel in the SOFC anode exhaust along with a CO2 purification unit to provide a nearly pure CO2 stream suitable for transport for usage in enhanced oil recovery operations or for storage in underground saline formations. Remaining thermal energy in the exhaust gases is recovered in a bottoming steam Rankine cycle while supplying any process heat requirements. A reduced order model (ROM) developed at the Pacific Northwest National Laboratory (PNNL) is used to predict the SOFC performance. The ROM, while being computationally effective for system studies, provides other detailed information about the state of the stack, such as the internal temperature gradient, generally not available from simple performance models often used to represent the SOFC. Such additional information can be important in system optimization studies to preclude operation under off-design conditions that can adversely impact overall system reliability. The NGFC system performance was analyzed by varying salient system parameters, including the percent of internal (to the SOFC module) NG reformation—ranging from 0 to 100 percent—fuel utilization, and current density. The impact of advances in underlying SOFC technology on electrical performance was also explored.

solid oxide fuel cell (SOFC), natural gas fuel cel↗
DOE OSTI2020

Isoreticular Linker Substitution in Conductive Metal–Organic Frameworks with Through‐Space Transport Pathways

Abstract The extension of reticular chemistry concepts to electrically conductive three‐dimensional metal–organic frameworks (MOFs) has been challenging, particularly for cases in which strong interactions between electroactive linkers create the charge transport pathways. Here, we report the successful replacement of tetrathiafulvalene (TTF) with a nickel glyoximate core in a family of isostructural conductive MOFs with Mn 2+ , Zn 2+ , and Cd 2+ . Different coordination environments of the framework metals lead to variations in the linker stacking geometries and optical properties. Single‐crystal conductivity data are consistent with charge transport along the linker stacking direction, with conductivity values only slightly lower than those reported for the analogous TTF materials. These results serve as a case study demonstrating how reticular chemistry design principles can be extended to conductive frameworks with significant intermolecular contacts.

Xie, Lilia S.↗
DOE OSTI2022

Semiconducting Copolymers with Naphthalene Imide/Amide π‐Conjugated Units: Synthesis, Crystallography, and Systematic Structure‐Property‐Mobility Correlations

Abstract In a series of n‐type semiconducting naphthalene tetracarboxydiimide ( NDI )‐dithiophene ( T2 ) copolymers, structural and electronic properties trends are systematically evaluated as the number of NDI carbonyl groups is reduced from 4 in NDI to 3 in NBL (1‐amino‐4,5‐8‐naphthalene‐tricarboxylic acid‐1,8‐lactam‐4,5‐imide) to 2 in NBA (naphthalene‐bis(4,8‐diamino‐1,5‐dicarboxyl)‐amide). As the NDI ‐ T2 backbone torsional angle falls the LUMO energy rises. However, the thienyl attachment regiochemistry also plays an important role in less symmetric NBL and NBA . Electron mobility is greatest for N2200 (0.17 cm 2 V −1 s −1 ) followed by PNBL‐3,8‐T2 and PNBA‐2,6‐T2 (0.11 cm 2 V −1 s −1 ), 0.02 cm 2 V −1 s −1 in PNBL‐4,8‐T2 , and negligible in PNBA‐3,7‐T2 . Charge transport reflects a delicate balance between electronic backbone communication (optimum for N2200 and PNBL‐4,8‐T2 ), backbone planarity (optimum for PNBA‐2,6‐T2 and PNBL‐3,8‐T2 ), LUMO energy (optimum for N2200 ), π–π stacking distance (optimum for PNBA‐2,6‐T2 ), and film crystallinity (optimum for PNBA‐2,6‐T2 and N2200 ). These results offer generalizable insight into semiconducting copolymer design.

Chen, Yao↗
DOE OSTI2022

Semiconducting Copolymers with Naphthalene Imide/Amide π-Conjugated Units: Synthesis, Crystallography, and Systematic Structure-Property-Mobility Correlations

Here, in a series of n-type semiconducting naphthalene tetracarboxydiimide (NDI)-dithiophene (T2) copolymers, structural and electronic properties trends are systematically evaluated as the number of NDI carbonyl groups is reduced from 4 in NDI to 3 in NBL (1-amino-4,5-8-naphthalene-tricarboxylic acid-1,8-lactam-4,5-imide) to 2 in NBA (naphthalene-bis(4,8-diamino-1,5-dicarboxyl)-amide). As the NDI-T2 backbone torsional angle falls the LUMO energy rises. However, the thienyl attachment regiochemistry also plays an important role in less symmetric NBL and NBA. Electron mobility is greatest for N2200 (0.17 cm 2 V –1 s –1 ) followed by PNBL-3,8-T2 and PNBA-2,6-T2 (0.11 cm 2 V –1 s –1 ), 0.02 cm 2 V –1 s –1 in PNBL-4,8-T2, and negligible in PNBA-3,7-T2. Charge transport reflects a delicate balance between electronic backbone communication (optimum for N2200 and PNBL-4,8-T2), backbone planarity (optimum for PNBA-2,6-T2 and PNBL-3,8-T2), LUMO energy (optimum for N2200), π–π stacking distance (optimum for PNBA-2,6-T2), and film crystallinity (optimum for PNBA-2,6-T2 and N2200). These results offer generalizable insight into semiconducting copolymer design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The mesoscale order of nacreous pearls

A pearl’s distinguished beauty and toughness are attributable to the periodic stacking of aragonite tablets known as nacre. Nacre has naturally occurring mesoscale periodicity that remarkably arises in the absence of discrete translational symmetry. Gleaning the inspiring biomineral design of a pearl requires quantifying its structural coherence and understanding the stochastic processes that influence formation. By characterizing the entire structure of pearls (~3 mm) in a cross-section at high resolution, we show that nacre has medium-range mesoscale periodicity. Self-correcting growth mechanisms actively remedy disorder and topological defects of the tablets and act as a countervailing process to long-range disorder. Nacre has a correlation length of roughly 16 tablets (~5.5 µm) despite persistent fluctuations and topological defects. For longer distances (>25 tablets ~8.5 µm), the frequency spectrum of nacre tablets follows f –1.5 behavior, suggesting that growth is coupled to external stochastic processes—a universality found across disparate natural phenomena, which now includes pearls.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Trilinos: Enabling Scientific Computing across Diverse Hardware Architectures at Scale

Trilinos is a community-developed, open-source software framework that facilitates building large-scale, complex, multiscale, multiphysics simulation code bases for scientific and engineering problems. Since the Trilinos framework has undergone substantial changes to support new applications and new hardware architectures, this document is an update to “An Overview of the Trilinos project” by Heroux et al. (ACM Transactions on Mathematical Software, 31(3):397–423, 2005). It describes the design of Trilinos, introduces its new organization in product areas, and highlights established and new features available in Trilinos. Particular focus is put on the modernized software stack based on the Kokkos ecosystem to deliver performance portability across heterogeneous hardware architectures. This article also outlines the organization of the Trilinos community and the contribution model to help onboard interested users and contributors.

Heterogeneous Hardware Architectures↗
DOE OSTI2025

Manufacturing Cost Analysis for PEM Electrolyzers and Perspectives for Future Cost Reduction

Electrolyzer capital costs strongly influence the total levelized cost of hydrogen production and have implications for hydrogen deployment. Current electrolyzer costs are high, and large cost reductions may be needed to achieve competitive hydrogen costs and targets. Understanding pathways for cost reduction via R&D and deployment is a critical research area for informed energy planning and enabling hydrogen use. This work presents bottom-up cost estimates of polymer electrolyte membrane (PEM) electrolyzer systems tied to design specifications and discusses perspectives for cost reduction opportunities based on ongoing research. We use a detailed manufacturing and process model for a 1 MW PEM electrolyzer stack and balance of plant (BOP) for rigorous cost estimation. This allows for robust estimates of component and manufacturing costs and examination of key cost contributors. Stack costs are dominated by material costs such as iridium and platinum catalysts, especially at high manufacturing rates; power electronics and hydrogen purification equipment are the largest contributors to BOP cost. At higher manufacturing rates, better equipment utilization could reduce stack costs significantly, and we estimate that experience and bulk purchasing will allow for cost reductions to some BOP components. Still, many well-established BOP technologies and stack material costs are less likely to see significant cost reductions at high manufacturing rates. As such, manufacturing scale is limited in how much it can reduce electrolyzer costs, and additional advances for cost reduction may be needed to achieve cost targets. It will likely take many combined strategies to achieve significant cost reductions for electrolyzers and enable low-cost hydrogen production. We can use our manufacturing cost model to quantify potential cost reductions from the considerations described above and demonstrate pathways to lower cost electrolyzers. This allows for better understanding of cost reduction strategies and enables more informed research, development, and deployment for electrolyzers.

cost↗
DOE OSTI2021

Peptide nucleic acid Hoogsteen strand linker design for major groove recognition of DNA thymine bases

Sequence-specific targeting of double-stranded DNA and non-coding RNA via triple-helix-forming peptide nucleic acids (PNAs) has attracted considerable attention in therapeutic, diagnostic and nanotechnological fields. An E-base (3-oxo-2,3-dihydropyridazine), attached to the polyamide backbone of a PNA Hoogsteen strand by a side-chain linker molecule, is typically used in the hydrogen bond recognition of the 4-oxo group of thymine and uracil nucleic acid bases in the major groove. We report on the application of quantum chemical computational methods, in conjunction with spatial constraints derived from the experimental structure of a homopyrimidine PNA·DNA-PNA hetero-triplex, to investigate the influence of linker flexibility on binding interactions of the E-base with thymine and uracil bases in geometry-optimised model systems. Hydrogen bond formation between the N2 E-base atom and target pyrimidine base 4-oxo groups in model systems containing a β-alanine linker (J Am Chem Soc 119:11116, 1997) was found to incur significant internal strain energy and the potential disruption of intra-stand aromatic base stacking interactions in an oligomeric context. Additionally, in geometry-optimised model systems containing a 3-trans olefin linker (Bioorg Med Chem Lett 14:1551, 2004) the E-base swung out away from the target pyrimidine bases into the solvent. These findings are in qualitative agreement with calorimetric measurements in hybridisation experiments at T–A and U–A inversion sites. In contrast, calculations on a novel 2-cis olefin linker design indicate that it could permit simultaneous E-base hydrogen bonding with the thymine 4-oxo group, circumvention and solvent screening of the thymine 5-methyl group, and maintenance of triplex intra-stand base stacking interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Leveraging operational information from wastewater injection wells to evaluate CO 2 injection performance for carbon storage applications in the Appalachian Basin

Abstract Geologic parameters, geophysical logging, injection testing, and operational metrics from wastewater injection wells were integrated to develop a preliminary design of a carbon storage facility in the Appalachian Basin. A scattered group of 10–20 commercial wastewater injection wells dispose off produced water from oil and gas wells in the region, utilizing a sequence of stacked deep saline formations for injection zones. These wastewater injection wells provide practical benchmarks for understanding the feasibility of carbon dioxide (CO 2 ) storage. Geologic models were developed based on characterization data from the wastewater injection wells. Reservoir simulations were calibrated according to injection testing and operational data from the wastewater injection wells. Long‐term operational data on injection flow rates and pressures measured in the wastewater injection wells were especially useful to evaluate the performance of carbon storage applications. The simulations were used to estimate injection pressures, radius of CO 2 saturation, and pressure response for industrial scale CO 2 storage applications. Results were also used to provide a design basis in terms of number of injection wells, well spacing, area of review, injection system components, monitoring plan, and CO 2 pipeline distribution system. The analysis demonstrates that there is sufficient injectivity in the deep saline formations in the west‐central Appalachian Basin to store commercial volumes of anthropogenic CO 2 . The geologic system appears suitable for supporting CO 2 injection rates of 0.5–1.0 million metric tons per year at injection pressures below formation fracture pressure in a single well. The long‐term operational data of wastewater injection wells within the study area suggested a lower permeability‐thickness values than indicated by initial reservoir tests. A workflow for developing realistic permeability values for input into reservoir simulations is presented. © 2020 Society of Chemical Industry and John Wiley & Sons, Ltd.

Valluri, Manoj↗
DOE OSTI2022

3rd harmonic magnetometry assessment of NbTiN-based SIS structures

In the quest for alternative superconducting materials to bring accelerator cavity performance beyond the bulk niobium (Nb) intrinsic limits, a promising concept proposes that superconductor-insulator-superconductor (SIS) thin film structures can delay magnetic flux penetration in accelerator cavities to higher fields [1]. NbTiN is a candidate superconductor for such structures. We have demonstrated high quality NbTiN and AlN deposited by reactive direct current magnetron sputtering (DCMS), both for individual layers and multilayers. Interface quality has been assessed for bi-layer stacks with various NbTiN and AlN thicknesses from 500 and 30 nm down to 3 and 1 nm. These SIS structures show continued sharp interfaces. The Hfp enhancement of the films was examined with 3rd harmonic magnetometry. The system was designed and built in an ongoing collaboration with CEA Saclay. It can measure 1? to 2? samples on a temperature controlled stage. This contribution presents the assessment of the first penetration field enhancement with 3rd harmonic magnetometry for standalone films and multilayer nanostructures.

Valente, Anne-Marie↗
DOE OSTI2025

Minimizing Energy Loss by Designing Multifunctional Solid Additives to Independent Regulation of Donor and Acceptor Layers for Efficient LBL Polymer Solar Cells

Solid additives are crucial in layer-by-layer (LBL) polymer solar cells (PSCs). Despite its importance, the simultaneous application of solid additives into both donor and acceptor layers has been largely overlooked. In this work, two multifunctional solid additives are actively designed, and investigated the synergistic effect on both donor and acceptor layers. Incorporating the multifunctional solid additives into the donor layer could effectively enhance the aggregation and molecular stacking of the donor polymer, leading to reduced energy disorder and minimizing ΔE 2 . When the multifunctional solid additives are introduced into the acceptor layer, they just play a role in optimizing the morphology, thereby reducing the ΔE 3 . Excitedly, the simultaneous addition of the multifunctional solid additives into both donor and acceptor layers produced a synergistic effect for decreasing ΔE 2 and ΔE 3 simultaneously, especially adding SA2, thus enabling an excellent power conversion efficiency (PCE) of 19.95% (certified as 19.68%) with an open-circuit voltage (V oc ) of 0.921 V, a short circuit current density (J sc ) of 27.08 mA cm -2 and a fill factor (FF) of 79.98%. The work highlights the potential of multifunctional solid additives in independently regulating the properties of donor and acceptor layers, which is expected as a promising approach for further developing higher performance PSCs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Locally developed electronic conduction in a yttria stabilized zirconia (YSZ) electrolyte for durable solid oxide fuel cells

In the present work, anode supported solid oxide fuel cells (SOFCs) based on a YSZ single layer electrolyte with locally developed electronic conduction near the anode side is fabricated to improve the cell durability under negative voltage conditions. A ceria added Ni/YSZ anode functional layer is utilized and co-sintered with the YSZ electrolyte at 1460 °C. Cerium ions are diffused into a limited region of the YSZ layer (~6 μm), establishing a ceria doped YSZ region. We successfully demonstrate that this YSZ single layer cell can operate stably for ~100 h without anode/electrolyte interface delamination, even under a negative voltage. The embedded probe technique and theoretical calculation reveal that the internal oxygen partial pressure (near the anode) is substantially reduced (stabilized) by means of local electronic conduction of ceria doped YSZ. Thus, we propose an SOFC electrolyte design comprising a YSZ single layer with a ceria added anode functional layer (locally formed ceria doped YSZ in the electrolyte) as a protection method against fuel cell stack degradation caused by negative voltage operation.

25 ENERGY STORAGE↗
DOE OSTI2023

Higher order topological superconductivity in magnet-superconductor hybrid systems

Abstract Quantum engineering of topological superconductors and of the ensuing Majorana zero modes might hold the key for realizing topological quantum computing and topology-based devices. Magnet-superconductor hybrid (MSH) systems have proven to be experimentally versatile platforms for the creation of topological superconductivity by custom-designing the complex structure of their magnetic layer. Here, we demonstrate that higher order topological superconductivity (HOTSC) can be realized in two-dimensional MSH systems by using stacked magnetic structures. We show that the sensitivity of the HOTSC to the particular magnetic stacking opens an intriguing ability to tune the system between trivial and topological phases using atomic manipulation techniques. We propose that the realization of HOTSC in MSH systems, and in particular the existence of the characteristic Majorana corner modes, allows for the implementation of a measurement-based protocols for topological quantum computing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Hydrogen Production Cost with Alkaline Electrolysis

Rigorous stakeholder-vetted techno-economic analysis was performed to assess the cost of hydrogen (H 2 ) produced using state-of-the-art Liquid Alkaline (LA) electrolysis. Projected high-volume, untaxed levelized cost of hydrogen (LCOH) range from 2020US $\$ 1.84$ to $\$ 2.88$/kg-H 2 depending on technology year, process design, and electrolyzer project scale, assuming an electricity price of $\$ 0.03$/kWh. The total installed capital cost for a LA electrolysis plant was estimated from bottom-up stack and installed cost models that account for purchased equipment, installation costs, site preparation, and general overhead costs. For this study, the LA electrolysis plant is assumed to be a stick-built, greenfield project developed by an EPC firm with electrolysis stacks purchased directly from an electrolysis stack manufacturer. The price of the electrolysis stacks is based on a bottom-up cost assessment with business markup for the electrolysis company fabricator. Methods from the Hydrogen Analysis (H 2 A) production model, a peer-reviewed national laboratory-developed discounted cash flow model, were used to calculate the LCOH production in 2020$/kg-H 2 . The baseline electricity price case ($\$ 0.03$/kWh) corresponds to average wholesale electricity prices currently possible in U.S. markets with plentiful wind. Similar low-cost electricity pricing is possible from solar Power Purchase Agreements (PPA) although these prices are typically limited by renewable energy capacity factors.

08 HYDROGEN↗
DOE OSTI2020

Extended Finite Element Based Approach in Additive Manufacturing Modeling for Optimizing Highly Complex Manifold in Protonic Ceramic Electrochemical Cells

The objective of this project is to develop a novel numerical approach based on the extended finite element method (XFEM) for modeling moving boundaries of material deposited in additive manufacturing (AM) process with improved accuracy and reduced computational cost. One of the major challenges in simulating AM processes is that the boundaries of the computational domain need to change as material is deposited. Previous approaches have achieved this by activating new finite elements, but this requires a high level of mesh refinement to capture small movement of the boundary. XFEM allows the solution boundary to move independently of the mesh, permitting smooth representation of the evolution of the boundary as material is deposited. As a result, this new method will significantly improve the simulation accuracy while reducing the computational cost compared with existing approaches. Furthermore, this project will bring significant improvements for the design and AM process optimization in an iterative fashion among numerical simuation, parameter optimization, and experimental validation. Specifically, this project will support the protonic ceramic electrochemical cells (PCEC) stack development at INL by providing insights into the density, residual stress, thermal and mechanical properties of the PCEC manifold and interconnect, which is critical in enhancing the system lifetime and reducing the overall cost. Upon the success of proposed development and validation of the proposed approach, simulation will be applied to determine an optimal set of AM process parameters for the PCEC manifold production. This project will consolidate Idaho National Laboratory (INL)’s simulation capabilities provided by the MOOSE framework and the Valhalla AM simulation application, with encouraging expansion to emerging PCEC applications and AM technologies at INL and beyond.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

High-Temperature SiC Cladding End Plug Irradiation Design and HFIR Readiness

This report documents the design of a High Flux Isotope Reactor (HFIR) irradiation experiment intended to evaluate irradiation effects on the hermeticity of silicon carbide (SiC) end plug specimens under a radial fast neutron flux gradient at representative light-water reactor (LWR) temperatures of approximately 300 °C. The overarching goal of this work is to statistically evaluate SiC end plug hermeticity and mechanical properties following irradiation using the high-throughput irradiation capability discussed here. Each specimen consists of a short section of SiC fiber–reinforced SiC (SiC/SiC) tube with a single monolithic SiC end plug joined to one end. The experiment allows up to 66 specimens to be irradiated in six different stacks within a dry, sealed irradiation capsule derived from the previously developed high-temperature SiC/SiC cladding bowing experiment. The neutronics basis, thermal analysis, and HFIR readiness of the experiment are discussed in this report for two possible design cases. The first design case is based on existing approval documentation and components that are on hand and approved for use, so the experiment insertion would require only specimen receipt, specimen pre-irradiation characterization, experiment assembly, and final fabrication package approval. The second design case provides improved thermal robustness and the preferred end plug geometry but requires fabrication of a modified holder and revisions to the HFIR approval documentation, in addition to the other activities required for the first design case, before insertion.

Hott, Daniel [Oak Ridge National Laboratory (ORNL)↗
DOE OSTI2022

Probabilistic Neural Computing with Stochastic Devices

Abstract The brain has effectively proven a powerful inspiration for the development of computing architectures in which processing is tightly integrated with memory, communication is event‐driven, and analog computation can be performed at scale. These neuromorphic systems increasingly show an ability to improve the efficiency and speed of scientific computing and artificial intelligence applications. Herein, it is proposed that the brain's ubiquitous stochasticity represents an additional source of inspiration for expanding the reach of neuromorphic computing to probabilistic applications. To date, many efforts exploring probabilistic computing have focused primarily on one scale of the microelectronics stack, such as implementing probabilistic algorithms on deterministic hardware or developing probabilistic devices and circuits with the expectation that they will be leveraged by eventual probabilistic architectures. A co‐design vision is described by which large numbers of devices, such as magnetic tunnel junctions and tunnel diodes, can be operated in a stochastic regime and incorporated into a scalable neuromorphic architecture that can impact a number of probabilistic computing applications, such as Monte Carlo simulations and Bayesian neural networks. Finally, a framework is presented to categorize increasingly advanced hardware‐based probabilistic computing technologies.

Misra, Shashank↗