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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Full Concentration Gradient-Tailored Li-Rich Layered Oxides for High-Energy Lithium-Ion Batteries

Lithium-rich layered oxides (LLOs) are prospective cathode materials for next-generation lithium-ion batteries (LIBs), but severe voltage decay and energy attenuation with cycling still hinder their practical applications. In this study, a series of full concentration gradient-tailored agglomerated-sphere LLOs are designed with linearly decreasing Mn and linearly increasing Ni and Co from the particle center to the surface. The gradient-tailored LLOs exhibit noticeably reduced voltage decay, enhanced rate performance, improved cycle stability, and thermal stability. Without any material modifications or electrolyte optimizations, the gradient-tailored LLO with medium-slope shows the best electrochemical performance, with a very low average voltage decay of 0.8 mV per cycle as well as a capacity retention of 88.4% within 200 cycles at 200 mA g –1 . These excellent findings are due to spinel structure suppression, electrochemical stress optimization, and Jahn-Teller effect inhibition. Further investigation shows that the gradient-tailored LLO reduces the thermal release percentage by as much as about 41% when the battery is charged to 4.4 V. This study provides an effective method to suppress the voltage decay of LLOs for further practical utilization in LIBs and also puts forward a bulk-structure design strategy to prepare better electrode materials for different rechargeable batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Design principles for K+ selectivity in membrane transport

Selection among competing alternatives is always interesting, but when organisms select between K + and Na + for transport across biological membranes, it is especially intriguing for a couple of reasons (Hille, 2001). First, the results are physiologically significant. Second, K + and Na + are nearly as similar as they could be while not being the same things. Perhaps the separation of isotopes of the same chemical species is more demanding. Despite decades of research, the question remains: how do K + -selective ion channels catalyze K + movement but recognize the detailed molecular-scale differences of Na + and discriminate against it? Suggestions based on channel size and coordination chemistry (Bezanilla and Armstrong, 1972; Eisenman and Horn, 1983) have been available for a long time, but the determination of a KcsA K + channel crystal structure (Doyle et al., 1998) enabled molecularly specific modeling studies of this K + /Na + selectivity. In the subsequent flood of computational studies, finding consistency in results and interpretations has proven challenging. Here, we describe our perspective on how molecular modeling has advanced our understanding of the specific chemical and structural design elements of biological molecules that enable selective ion transport.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Structural Validation at the NWTC Helps Improve Component Design and Increase System Reliability

Since 1990, the National Wind Technology Center (NWTC) at the National Renewable Energy Laboratory (NREL) has validated more than 150 wind turbine blades, as well as blades and components for marine energy devices. Researchers at the NWTC can experimentally validate full-scale and subcomponent articles, conduct data analyses, and provide engineering expertise to optimize design practices. Structural evaluation of turbine blades enables designers, manufacturers, and owner operators t o assess designs and structural performance under specific extreme loading and dynamic conditions. Rigorous structural validation can reveal design and manufacturing problems at an early state of development that lead to improvements in component design and increase system reliability.

17 WIND ENERGY↗
DOE OSTI2019

Efficient carrier transport in GRIN-SCH transistor lasers

We report analytical and theoretical results of simulation of a graded-base, single quantum well (SQW) transistor laser (TL). Using an appropriate carrier transport model, device performances for different confinement structures are studies. Physical parameters including the diffusion constant and optical confinement factor are calculated, and the dependence of the optical response on both current level and structure design (e.g. base doping and cavity length) is investigated. Simulation results show that using graded index layers of Al{sub ξ}Ga{sub 1 − ξ}As (ξ: 0.1 → 0) in the left-hand side of the QW and Al{sub ξ}Ga{sub 1 − ξ}As (ξ: 0.05 → 0) in the right-hand side of the QW (instead of GaAs in the base region) increases the optical output power by a factor of 3, eliminates completely the resonance peak, and most interestingly increases optical bandwidth by ∼37% compared to the conventional (i.e. non-graded base) structure. (lasers)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Metal oxide candidates for thermochemical water splitting obtained with a generative diffusion model

Generative diffusion models (DMs) for inorganic crystalline materials are being actively investigated for their potential to expand the chemical and structural design spaces for known functional materials. Generative candidates are particularly useful for applications where few functional, let alone commercially viable, materials currently exist, such as metal oxides for thermochemical water-splitting, which have strict requirements for defect thermodynamics and host stability. Here, we critically examine generated metal oxides from the M ATTER G EN DM conditioned on select chemical systems for thermochemical water splitting applications. Perhaps most notably, we find that M ATTER G EN predicts a novel, thermodynamically stable, quinary metal oxide, Ba 2 SrInFeO 6 , although this compound represents an ordered and layered substitution within the same A 3 B 2 O 6 structural prototype as its two ternary end members. Detailed density functional theory calculations and spin configuration sampling for this material and its possible decomposition products—beyond what existed in M ATTER G EN training data—are required to quantitatively validate hull energy predictions and conclusions of stability. Furthermore, the material exhibits oxygen defect formation energies appropriate for thermochemical water splitting, warranting targeted investigation in an experimental validation campaign, along with other future M ATTER G EN candidates in this application space.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Technological Cost-Reduction Pathways for Axial-Flow Turbines in the Marine Hydrokinetic Environment.

This report considers and prioritizes potential technical cost reduction pathways for axial flow turbines designed for tidal, river, and ocean current resources. This report focuses on technical research and development cost reduction pathways related to the device technology rather than environmental monitoring or permitting opportunities. Three sources of information were utilized to understand current cost drivers and develop a list of potential cost reduction pathways: a literature review of technical work related to axial flow turbines, the U.S. Department of Energy Reference Model effort, and informal webinars and other targeted interactions with industry developers. Data from these various information sources were aggregated and prioritized with respect to potential impact on the lifetime levelized cost of energy. The four most promising cost reduction pathways include structural design optimization; improved deployment, maintenance, and recovery; system simplicity and reliability; and array optimization.

Laird, Daniel L.↗
DOE OSTI2024

SMATool: Strength of materials analysis toolkit

The study of the strength of materials is a cornerstone in material science and engineering, playing a critical role in shaping the progress and application of materials in diverse industrial sectors. The strength of a material is meticulously examined to understand the behavior of the material under different stress conditions and environments, thereby guiding material selection and structural design. Herein, we introduce the SMATool, a computational toolkit for the efficient calculation and analysis of material strength at both zero and finite temperatures for 3D, 2D, 1D, and tubular 2D-based nanostructures and nanotubes, as well as 1D nanoribbons. The toolkit is capable of calculating tensile, shear, ultimate, yield, and indentation (Vickers' hardness) strengths in various dimensions, as well as the energy storage capacity. We conducted several calculations both at zero and finite temperatures to validate the accuracy and reliability of the developed software. Here, the results show that the SMATool package provides accurate predictions that align with existing data on material strength. SMATool integrates seamlessly with widely used electronic structure codes like VASP and Quantum Espresso, providing a user-friendly interface catering to academic researchers and industry professionals.

36 MATERIALS SCIENCE↗
DOE OSTI2014

NREL's OpenStudio Helps Design More Efficient Buildings (Fact Sheet)

The National Renewable Energy Laboratory (NREL) has created the OpenStudio software platform that makes it easier for architects and engineers to evaluate building energy efficiency measures throughout the design process. OpenStudio makes energy modeling more accessible and affordable, helping professionals to design structures with lower utility bills and less carbon emissions, resulting in a healthier environment. OpenStudio includes a user-friendly application suite that makes the U.S. Department of Energy's EnergyPlus and Radiance simulation engines easier to use for whole building energy and daylighting performance analysis. OpenStudio is freely available and runs on Windows, Mac, and Linux operating systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2012

Enhanced charge transfer by phenyl groups at a rubrene/C{sub 60} interface

Exciton dynamics at an interface between an electron donor, rubrene, and a C{sub 60} acceptor is studied by nonadiabatic quantum molecular dynamics simulation. Simulation results reveal an essential role of the phenyl groups in rubrene in increasing the charge-transfer rate by an order-of-magnitude. The atomistic mechanism of the enhanced charge transfer is found to be the amplification of aromatic breathing modes by the phenyl groups, which causes large fluctuations of electronic excitation energies. These findings provide insight into molecular structure design for efficient solar cells, while explaining recent experimental observations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Oil‐Free, High-Temperature Heat Transfer Fluid Circulator

A high temperature Heat Transfer Fluid circulator compressor with wide turn down ratio aerodynamic performance was designed, fabricated and tested for application with high pressure super Critical CO2 fluid capable of temperatures and pressures to >750°C and 25 MPa respectively. The modular system decoupled the drive motor system from an independent compressor shaft to provide thermal isolation between the high temperature compressor shaft and the lower temperature capable motor elements. While the thermal management approach appears to be viable there are potential losses in the secondary cooling flows that need to be taken into account and fine-tuned during operation in order to achieve desired overall system efficiencies. The system was also shown to be viable and dynamically stable throughout the entire operating speed range, thereby validating the overall system configuration and structural design approach used. Finally, while it was not possible to achieve specific PTC-10 test points, the compressor performance tests provide sufficient data to indicate that the compressor has the ability to achieve the required performance in practice. The two key factors affecting compressor design and cost are the maximum expected temperature and pressure. The maximum allowable temperatures for current state-of-the-art (SOA) motor driven compressor technology is limited to of approximately 150-200°C, but inlet temperatures >750 °C may be encountered. While the optimal efficiency of compression is in the transcritical region, some concepts require inlet pressures to 225 bar.

14 SOLAR ENERGY↗
DOE OSTI2020

High-Temperature Heat Transfer Fluid Circulator for Concentrating Solar Power Systems

A high temperature Heat Transfer Fluid circulator compressor with wide turn down ratio aerodynamic performance was designed, fabricated and tested for application with high pressure super Critical CO2 fluid capable of temperatures and pressures to >750°C and 25 MPa respectively. The modular system decoupled the drive motor system from an independent compressor shaft to provide thermal isolation between the high temperature compressor shaft and the lower temperature capable motor elements. While the thermal management approach appears to be viable there are potential losses in the secondary cooling flows that need to be taken into account and fine-tuned during operation in order to achieve desired overall system efficiencies. The system was also shown to be viable and dynamically stable throughout the entire operating speed range, thereby validating the overall system configuration and structural design approach used. Finally, while it was not possible to achieve specific PTC-10 test points, the compressor performance tests provide sufficient data to indicate that the compressor has the ability to achieve the required performance in practice. The two key factors affecting compressor design and cost are the maximum expected temperature and pressure. The maximum allowable temperatures for current state-of-the-art (SOA) motor driven compressor technology is limited to of approximately 150-200°C, but inlet temperatures >750 °C may be encountered. While the optimal efficiency of compression is in the transcritical region, some concepts require inlet pressures to 225 bar.

14 SOLAR ENERGY↗
DOE OSTI2021

High-Temperature Heat Transfer Fluid Circulator for Concentrating Solar Power Systems How Mohawk and Velo3Dare Printing the Future of Energy

A high temperature Heat Transfer Fluid circulator compressor with wide turn down ratio aerodynamic performance was designed, fabricated and tested for application with high pressure super Critical CO2 fluid capable of temperatures and pressures to >750°C and 25 MPa respectively. The modular system decoupled the drive motor system from an independent compressor shaft to provide thermal isolation between the high temperature compressor shaft and the lower temperature capable motor elements. While the thermal management approach appears to be viable there are potential losses in the secondary cooling flows that need to be taken into account and fine-tuned during operation in order to achieve desired overall system efficiencies. The system was also shown to be viable and dynamically stable throughout the entire operating speed range, thereby validating the overall system configuration and structural design approach used. Finally, while it was not possible to achieve specific PTC-10 test points, the compressor performance tests provide sufficient data to indicate that the compressor has the ability to achieve the required performance in practice. The two key factors affecting compressor design and cost are the maximum expected temperature and pressure. The maximum allowable temperatures for current state-of-the-art (SOA) motor driven compressor technology is limited to of approximately 150-200°C, but inlet temperatures >750 °C may be encountered. While the optimal efficiency of compression is in the transcritical region, some concepts require inlet pressures to 225 bar.

14 SOLAR ENERGY↗
DOE OSTI2013

Technological cost-reduction pathways for attenuator wave energy converters in the marine hydrokinetic environment.

This report considers and prioritizes the primary potential technical cost reduction pathways for offshore wave activated body attenuators designed for ocean resources. This report focuses on technical research and development costreduction pathways related to the device technology rather than environmental monitoring or permitting opportunities. Three sources of information were used to understand current cost drivers and develop a prioritized list of potential cost reduction pathways: a literature review of technical work related to attenuators, a reference device compiled from literature sources, and a webinar with each of three industry device developers. Data from these information sources were aggregated and prioritized with respect to the potential impact on the lifetime levelized cost of energy, the potential for progress, the potential for success, and the confidence in success. Results indicate the five most promising cost reduction pathways include advanced controls, an optimized structural design, improved power conversion, planned maintenance scheduling, and an optimized device profile.

Bull, Diana L↗
DOE OSTI2023

De novo design of protein structure and function with RFdiffusion

Abstract There has been considerable recent progress in designing new proteins using deep-learning methods 1–9 . Despite this progress, a general deep-learning framework for protein design that enables solution of a wide range of design challenges, including de novo binder design and design of higher-order symmetric architectures, has yet to be described. Diffusion models 10,11 have had considerable success in image and language generative modelling but limited success when applied to protein modelling, probably due to the complexity of protein backbone geometry and sequence–structure relationships. Here we show that by fine-tuning the RoseTTAFold structure prediction network on protein structure denoising tasks, we obtain a generative model of protein backbones that achieves outstanding performance on unconditional and topology-constrained protein monomer design, protein binder design, symmetric oligomer design, enzyme active site scaffolding and symmetric motif scaffolding for therapeutic and metal-binding protein design. We demonstrate the power and generality of the method, called RoseTTAFold diffusion (RFdiffusion), by experimentally characterizing the structures and functions of hundreds of designed symmetric assemblies, metal-binding proteins and protein binders. The accuracy of RFdiffusion is confirmed by the cryogenic electron microscopy structure of a designed binder in complex with influenza haemagglutinin that is nearly identical to the design model. In a manner analogous to networks that produce images from user-specified inputs, RFdiffusion enables the design of diverse functional proteins from simple molecular specifications.

Science & Technology - Other Topics↗
DOE OSTI2022

Novel self-assembled two-dimensional layered oxide structure incorporated with Au nanoinclusions towards multifunctionalities

Two-dimensional (2D) layered oxides have recently attracted wide attention owing to the strong coupling among charges, spins, lattice, and strain, which allows great flexibility and opportunities in structure designs as well as multifunctionality exploration. In parallel, plasmonic hybrid nanostructures exhibit exotic localized surface plasmon resonance (LSPR) providing a broad range of applications in nanophotonic devices and sensors. A hybrid material platform combining the unique multifunctional 2D layered oxides and plasmonic nanostructures brings optical tuning into the new level. Here, a novel self-assembled Bi 2 MoO 6 (BMO) 2D layered oxide incorporated with plasmonic Au nanoinclusions has been demonstrated via one-step pulsed laser deposition (PLD) technique. Comprehensive microstructural characterizations, including scanning transmission electron microscopy (STEM), differential phase contrast imaging (DPC), and STEM tomography, have demonstrated the high epitaxial quality and particle-in-matrix morphology of the BMO-Au nanocomposite film. DPC-STEM imaging clarifies the magnetic domain structures of BMO matrix. Three different BMO structures including layered supercell (LSC) and superlattices have been revealed which is attributed to the variable strain states throughout the BMO-Au film. Owing to the combination of plasmonic Au and layered structure of BMO, the nanocomposite film exhibits a typical LSPR in visible wavelength region and strong anisotropy in terms of its optical and ferromagnetic properties. This study opens a new avenue for developing novel 2D layered complex oxides incorporated with plasmonic metal or semiconductor phases showing great potential for applications in multifunctional nanoelectronics devices.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Manufacturing and Validation of a Novel Composite Component for Aircraft Main Landing Gear Bay

Composite materials may reduce the final weight of the aircraft structural components, in addition to improve fatigue performance and corrosion resistance. In order to achieve the optimization of air transport systems, making them increasingly sustainable, the structural design must be surely reviewed, starting to follow the “composite thinking” philosophy. The present research provides some relevant outcomes concerning the design of a composite sample for the main landing gear bay of a large commercial airplane (EASA CS25 category), within ITEMB (integrated full composite main landing gear bay concept) project, a program of Clean Sky 2 EU research framework. The most ambitious goal is to develop a new generation of lower center fuselage (LCF) with an innovative integrated landing system in the fuselage, which is considered the next frontier in the development of landing systems for medium-haul aircraft, such as the Airbus A320 aircraft family. The development of a different architecture, with the landing gear integrated within the related fuselage bay, could lead to a simplification of the whole subassembly with potential advantage in terms of construction and assembly times. Final target of the project is the manufacturing of an innovative monolithic composite structure that will replace the actual configuration (a mixed structure of metal and composite subassemblies) reducing or actually removing all the cost of assembly and increasing the production rate. This paper presents the main results of the work, introducing the main processing steps and prototype results; in the last part of the work, also some experimental tests on significant element are introduced as the first assessment of the technology readiness level that has been achieved.

36 MATERIALS SCIENCE↗
DOE OSTI2011

H-CANYON AIR EXHAUST TUNNEL INSPECTION VEHICLE DEVELOPMENT

The H-Canyon at Savannah River Site is a large concrete structure designed for chemical separation processes of radioactive material. The facility requires a large ventilation system to maintain negative pressure in process areas for radioactive contamination control and personnel protection. The ventilation exhaust is directed through a concrete tunnel under the facility which is approximately five feet wide and 8 feet tall that leads to a sand filter and stack. Acidic vapors in the exhaust have had a degrading effect on the surface of the concrete tunnels. Some areas have been inspected; however, the condition of other areas is unknown. Experience from historical inspections with remote controlled vehicles will be discussed along with the current challenge of inspecting levels below available access points. The area of interest in the exhaust tunnel must be accessed through a 14 X 14 inch concrete plug in the floor of the hot gang valve corridor. The purpose for the inspection is to determine the condition of the inside of the air tunnel and establish if there are any structural concerns. Various landmarks, pipe hangers and exposed rebar are used as reference points for the structural engineers when evaluating the current integrity of the air tunnel.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗