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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Controlling and Optimizing Photoinduced Charge Transfer across Ultrathin Silica Separation Membrane with Embedded Molecular Wires for Artificial Photosynthesis

Ultrathin amorphous silica membranes with embedded organic molecular wires (oligo( p -phenylenevinylene), three aryl units) provide chemical separation of incompatible catalytic environments of CO 2 reduction and H 2 O oxidation while maintaining electronic and protonic coupling between them. For an efficient nanoscale artificial photosystem, important performance criteria are high rate and directionality of charge flow. Here, the visible-light-induced charge flow from an anchored Ru bipyridyl light absorber across the silica nanomembrane to Co 3 O 4 water oxidation catalyst is quantitatively evaluated by photocurrent measurements. Charge transfer rates increase linearly with wire density, with 5 nm -2 identified as an optimal target. Accurate measurement of wire and light absorber densities is accomplished by the polarized FT-IRRAS method. Guided by density functional theory (DFT) calculations, four wire derivatives featuring electron-donating (methoxy) and -withdrawing groups (sulfonate, perfluorophenyl) with highest occupied molecular orbital (HOMO) potentials ranging from 1.48 to 0.64 V vs NHE were synthesized and photocurrents evaluated. Charge transfer rates increase sharply with increasing driving force for hole transfer from the excited light absorber to the embedded wire, followed by a decrease as the HOMO potential of the wire moves beyond the Co 3 O 4 valence band level toward more negative values, pointing to an optimal wire HOMO potential around 1.3 V vs NHE. Comparison with photocurrents of samples without nanomembrane indicates that silica layers with optimized wires are able to approach undiminished electron flux at typical solar intensities. Combined with the established high proton conductivity and small-molecule blocking property, the charge transfer measurements demonstrate that oxidation and reduction catalysis can be efficiently integrated on the nanoscale under separation by an ultrathin silica membrane.

photocurrent measurements↗
DOE OSTI2023

Thiol‐Functionalized Conjugated Metal–Organic Frameworks for Stable and Efficient Perovskite Photovoltaics

Abstract Metal–organic frameworks (MOFs) have been investigated recently in perovskite photovoltaics owing to their potential to boost optoelectronic performance and device stability. However, the impact of variations in the MOF side chain on perovskite characteristics and the mechanism of MOF/perovskite film formation remains unclear. In this study, three nanoscale thiol‐functionalized UiO‐66‐type Zr‐based MOFs (UiO‐66‐(SH) 2 , UiO‐66‐MSA, and UiO‐66‐DMSA) are systematically employed and examined in perovskite solar cells (PSCs). Among these MOFs, UiO‐66‐(SH) 2 , with its rigid organic ligands, exhibited a strong interaction with perovskite materials with more efficient suppression of perovskite vacancy defects. More importantly, A detailed and in‐depth discussion is provided on the formation mechanism of UiO‐66‐(SH) 2 ‐assisted perovskite film upon in situ GIWAXS performed during the annealing process. The incorporation of UiO‐66‐(SH) 2 additives substantially facilitates the conversion of PbI 2 into the perovskite phase, prolongs the duration of stage I, and induces a delayed phase transformation pathway. Consequently, the UiO‐66‐(SH) 2 ‐assisted device demonstrates reduced defect density and superior optoelectronic properties with optimized power conversion efficiency of 24.09% and enhanced long‐term stability under ambient environment and continuous light illumination conditions. This study acts as a helpful design guide for desired MOF/perovskite structures, enabling further advancements in MOF/perovskite optoelectronic devices.

14 SOLAR ENERGY↗
DOE OSTI2021

Recommended methods for conducting human factors experiments on the subjective evaluation of colour rendition

This article explores the best practices for conducting psychophysical experiments that investigate how colour rendition influences the perception of architectural environments. Here, we offer guidance that covers all stages of research from preliminary development to publication, focusing especially on experiments that investigate qualities such as perceived naturalness, vividness, preference or acceptability in response to changes in the spectral power distribution of light sources. This article is intended to be a consolidated guide for researchers and reviewers of this type of research. Key recommendations include: (1) New work should be motivated by clearly expressed research questions and, when possible, explicit hypotheses that build on the existing body of knowledge, (2) visual stimuli comprising spectral power distributions and visual targets should be deliberately engineered to probe the research questions, (3) experiments should be designed to lessen potential biases, (4) reporting of experimental conditions and statistical analyses should be thorough and (5) Results should be contextual, resisting overgeneralization that cannot be supported by the data. Our motivation is to encourage high-quality research that is credible and discourage poor quality research that slows scientific progress and misuses resources.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2023

Exploring and Embracing Heterogeneity in Atomically Thin Energy Materials

Atomically thin semiconductors offer extraordinary opportunities for the manipulation of charge carriers, many-body optical excitations, quantum light emitters, and non-charge based quantum numbers. Confinement and reduced dielectric screening in these two-dimensional (2D) materials give rise to large characteristic energies so that many-body and quantum effects are important even at room temperature. Optical excitations in extended homogeneous areas have been investigated intensely, albeit mostly focusing on a limited set of materials, particularly transition metal dichalcogenides. Much less understood are light-matter interactions for other classes of 2D semiconductors, as well as effects that arise in heterogeneous materials, either near naturally occurring defects, impurities, edges and grain boundaries, or as a result of intentional interface formation in heterostructures. Addressing such systems experimentally involves significant challenges: Understanding the atomistic growth mechanisms of 2D semiconductors, so that novel systems with designed properties, specific ‘imperfections’, or controlled interfaces can be realized; and probing of local excitations at scales that match the relevant (micrometer to nanometer) length scales in heterogeneous materials. In this research project, we addressed these challenges by harnessing quantitative in-situ microscopy to study the growth of 2D and layered semiconductors and heterostructures, combined with local spectroscopic measurements of quasiparticles excited at the nanometer scale. An integral part of the research has been the development of novel experimental approaches, both for in-situ microscopy of synthesis and for nanometer-scale spectroscopy. In particular, advanced techniques were developed for cathodoluminescence in scanning transmission electron microscopy (STEM-CL) where a nanometer-focused electron beam is used to locally excite electron-hole pairs, excitons, as well as propagating hybrid light-matter modes such as exciton-polaritons. Experiments were guided and analyzed via computations of structure, chemistry, and excitation spectra. The particular materials focus has been on group IV chalcogenides, a family of less explored 2D/layered semiconductors whose diversity in crystal structure and properties promises access to novel materials architectures and the discovery of phenomena that can support emerging technology needs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Model Year 2021 Fuel Economy Guide

The Fuel Economy Guide is published by the U.S. Department of Energy as an aid to consumers considering the purchase of a new vehicle. The Guide lists estimates of miles per gallon (mpg) for each vehicle available for the new model year. These estimates are provided by the U.S. Environmental Protection Agency in compliance with Federal Law. By using this Guide, consumers can estimate the average yearly fuel cost for any vehicle. The Guide is intended to help consumers compare the fuel economy of similarly sized cars, light duty trucks and special purpose vehicles.

2017 EPA fuel economy↗
DOE OSTI2020

Model Year 2019 Fuel Economy Guide: EPA Fuel Economy Estimates

The Fuel Economy Guide is published by the U.S. Department of Energy as an aid to consumers considering the purchase of a new vehicle. The Guide lists estimates of miles per gallon (mpg) for each vehicle available for the new model year. These estimates are provided by the U.S. Environmental Protection Agency in compliance with Federal Law. By using this Guide, consumers can estimate the average yearly fuel cost for any vehicle. The Guide is intended to help consumers compare the fuel economy of similarly sized cars, light duty trucks and special purpose vehicles.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Model Year 2020 Fuel Economy Guide: EPA Fuel Economy Estimates

The Fuel Economy Guide is published by the U.S. Department of Energy as an aid to consumers considering the purchase of a new vehicle. The Guide lists estimates of miles per gallon (mpg) for each vehicle available for the new model year. These estimates are provided by the U.S. Environmental Protection Agency in compliance with Federal Law. By using this Guide, consumers can estimate the average yearly fuel cost for any vehicle. The Guide is intended to help consumers compare the fuel economy of similarly sized cars, light duty trucks and special purpose vehicles.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Studying light–matter interactions and energy transfer at the nanoscale with a trapped–ion quantum computer

A grand challenge in materials sciences is to control energy transduction, transfer and dissipation at the nanoscale. Meeting this challenge requires progress in nanoscale fabrication and synthesis, but equally importantly, also progress in our understanding of how nanoscale structure influences these phenomena. Although detailed quantum mechanical models exist that capture the structure and physics of materials and molecular species, solving these models to calculate the relevant emergent phenomena, which often occur over vastly different time and energy scales, has so far proven difficult. In this project, we studied how to model energy transfer and light-matter interactions using trapped-ion quantum computers. Our studies focused on emulation of critical processes in natural systems, such as the well-known photosynthetic pigment-protein complexes responsible for capturing and transducing light to electrons. In addition, we implemented proof-of-principle experiments demonstrating that such calculations are possible on trapped-ion quantum computing hardware. These studies and experiments pave the way to investigate energy transport and transduction in a detail not accessible with classical computing technologies. We expect that our studies will allow to extract important guiding principles on how to improve the efficiency of nano-scale light-harvesting and transduction devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Unveiling mechanism of surface-guided platinum nanowire growth

We report surface-guided growth of non-planar nanowires on functional substrates offers the new opportunity to precisely control their diameter, length, density and alignment, which will greatly benefit their direct integration into practical devices for large-scale applications. However, control of noble metal nanowires growth and arrangement remains a great challenge, and the mechanistic understanding is still limited. Herein, we choose Pt as a model material system to study the synthesis conditions required to control the in situ growth of aligned Pt nanowires on flat titanium substrate via a one-step and room-temperature green chemical synthesis process in aqueous solution. Most importantly, it is for the first time discovered that ordered nanoarrays and self-assembled nanoflowers can be directly grown on flat Ti substrate by merely adjusting the reaction times, without use of any soft/hard templates, surfactants and organic solvents. The proposed surface-guided growth mechanisms for nanoarray and nanoflower formation in this study may shed light on understanding of oriented arrangement/assembly of one-dimensional Pt nanowires into desirable morphologies for a variety of practical device applications.

Pt nanoflower↗
DOE OSTI2023

Thermodynamic Limit for Excitonic Light-Emitting Diodes

Here, we derive the thermodynamic limit for organic light-emitting diodes (OLEDs), and show that strong exciton binding in these devices requires a higher voltage to achieve the same luminance as a comparable inorganic LED. The OLED overpotential, which does not reduce the power conversion efficiency, is minimized by having a small exciton binding energy, a long exciton lifetime, and a large Langevin coefficient for electron-hole recombination. Based on these results, it seems likely that the best phosphorescent and thermally activated delayed fluorescence OLEDs reported to date approach their thermodynamic limit. The framework developed here is broadly applicable to other excitonic materials, and should therefore help guide the development of low voltage LEDs for display and solid-state lighting applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Optimized matching conditions for self-guided laser wakefield accelerators

We revisit the matching conditions for self-guided laser pulse propagation in plasma and refine their formulation to maximize the energy of electrons produced via laser wakefield acceleration. Bayesian optimization, combined with particle-in-cell simulations carried out in a quasi-three-dimensional geometry and a Lorentz-boosted frame, is employed. The optimization identifies the maximum electron energy that a self-guided laser wakefield accelerator, driven by a laser of a given energy, can produce, together with the corresponding acceleration distance. Our results further demonstrate that electrons with energies close to the maximum value can be obtained across a relatively wide range of input parameters and without the need for their precise tuning. This provides substantial flexibility for experimental implementation and significantly relaxes the operational constraints associated with self-guided laser wakefield accelerators.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

A High-level Design for Bidirectional Data Streaming to High-Performance Computing Systems from External Science Facilities

Cutting-edge science is increasingly data-driven due to the emergence of scientific machine learning models that can guide scientists toward fruitful areas of exploration. Experimental science facilities such as light and neutron sources, particle colliders, and radio astronomy telescopes are also producing raw measurement data at rates that exceed available data storage and computing capacity at those facilities. As a result, scientific workflows are being developed that concurrently couple experiments at science facilities with high-performance computing (HPC) facilities to enable analysis of experimental data while the experiment is ongoing, and where analysis results are potentially fed back to the experiment for use in experimental control and/or steering in a time-sensitive manner. Our goal is to design, prototype, and deploy a new capability for the Oak Ridge Leadership Computing Facility (OLCF) that enables such workflows through support for bidirectional, memory-based streaming of data from external experiments into and out of OLCF HPC systems. This high-level design document describes the related work and motivating use cases that inform our understanding of the technical requirements for this capability, and describes a proposed architectural solution that meets these requirements and our plans for demonstrating the capability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Synthesis and Observation of Emergent Phenomena in Epitaxial Heusler Compound Heterostructures

The proposal was on the synthesis and observation of emergent phenomena in epitaxial Heusler compound heterostructures. The large range of properties and number of Heusler compounds opens up a wide number of potential compounds that will exhibit emergent phenomena. The similarity, large range of relatively inexpensive, large area, high crystal quality, III-V bulk substrates, lattice parameters and the ability to tune the lattice parameters through ternary or quaternary III-V compound semiconductor epitaxial growth, makes III-V semiconductors an ideal choice for substrates for epitaxial growth of Heusler compounds. A number of half Heusler compounds have been predicted to exhibit band inversion, making them topological and are therefore expected to exhibit spin-momentum locked topological surface states with linear dispersion. Others are predicted to be semimetals with Weyl points and others semiconducting and magnetic. During the course of this grant, emphasis has been on investigating Heusler compounds with emergent phenomena and demonstrating the ability to tune their properties through alloying and strain. We have grown toplogical semimetal (PtLuSb, PtMnBi), Weyl (Co 2 MnAl, Co 2 TiGe), half metal (PtMnSb, Co 2 MnSi, Co 2 MnAl x Si 1-x , Co2FeAl), and semiconducting (CoTiSb, NiTiSn) and tuned their properties through alloying and epitaxial strain. We also investigated the closely related materials of rare-earth monopnictide, some of which have also been predicted to be topological. During the attempts to grow the PtMnBi, it was discovered that Bi, another predicted topological material when ultrathin, could be grown epitaxially on InSb, results for which are also reported here. The main focus for this effort has been on using variable photon energy and spin-dependent angle resolved photoemission (ARPES) to determine bulk band structure and surface states of pristine epitaxial films grown on III-V semiconductor and MgO substrates and correlate results with theory and transport measurements. Theory has been critical to interpretation of experimental results and has been essential in guiding experiments. The research benefited from several strong collaborations between the PIs and the beamline scientists at the Advanced Light Source at Lawrence Berkeley Laboratory, the Stanford Linear Accelerator Center (SLAC) at Stanford and at the Max Lab at Lund University in Sweden. The strong experiment - theory collaboration between the PI’s groups, the Palmstrøm group at UCSB and the Janotti group at the University of Delaware, has been critical for interpreting the experimental ARPES and magnetotransport measurements results and making predictions to guide experiments. Weekly interactive Zoom meetings made this work well. A collaboration between the Palmstrøm group and Dr. Alexei Fedorov at the Advanced Light Source (ALS) resulted in significant modifications to his end chamber to accommodate the vacuum suitcase that was designed and constructed in the Palmstrøm group at UCSB. In collaboration with beamline scientists, Drs. Makoto Hashimoto and Donghui Lu at SLAC, Palmstrøm made modifications to the vacuum suitcase and developed special sample holders that allowed samples to be grown in the Palmstrøm MBE systems at UCSB and transported in the UHV vacuum suitcase to SLAC for ARPES measurements. The development of the vacuum suitcase was essential for this grant as it has allowed variable photon energies to be used to identify surface versus bulk states on samples that could not be capped and decapped using As- or Sb-capping layers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

IceNet for FireBox - A Berkeley Warehouse-Scale Computer

Berkeley’s FireBox is a next-generation warehouse-scale computer (WSC) that utilizes the energy-efficiency and bandwidth density of integrated silicon-photonic interconnects to enable a new high-bandwidth and low-latency network fabric connecting thousands of compute nodes to petabytes of DRAM and Flash storage. The high bandwidth, low latency and high connectivity of FireBox’s WSC network fabric (IceNet) will enable dramatic improvements in the overall system energy efficiency enabling fine-grain power control on system resources (processors, links and memory/storage components). IceNet is a special 3-stage photonic Clos network architected to achieve ultra-low-latency connectivity between processor nodes and memory, drastically cutting down on the energy wasted in resource idling (processors and memory stalled due to pending network requests). This is achieved by integration of the first and last switch stages into processor/memory hub clients and by heavy over-provisioning of the high-radix middle switches (FlareSwitches). A key hardware component developed in this program is an active laser power management photonic integrated circuits called LightSpark. It interacts with the FlareSwitch and provides laser power to a subset of occupied switch ports, increasing the utilization of laser light in the photonic network by an order of magnitude. In addition to guiding the laser power where it is needed, the laser-power management module enables both wavelength and laser redundancy, significantly increasing the robustness of the system. The goal of the IceNet fabric is to enable communication between 1000s of processor nodes and PBs of memory/storage with <100ns latency, <10pJ/b wall-plug energy cost at multiple Pb/s of available connectivity bandwidth. These metrics represent two-orders of magnitude improvement with respect to the status of current data-center technology.

42 ENGINEERING↗
DOE OSTI2022

What can data science tell us about finding new superconductors?

Can data science guide researchers toward understanding superconductivity or discover new superconductors? We examine this question in light of a study in this issue of Patterns by Liu et al., who find that the superconducting transition temperature and certain computed energy intervals of the valence band are correlated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Peptides from human BNIP5 and PXT1 and non-native binders of pro-apoptotic BAK can directly activate or inhibit BAK-mediated membrane permeabilization

Apoptosis is important for development and tissue homeostasis, and its dysregulation can lead to diseases, including cancer. As an apoptotic effector, BAK undergoes conformational changes that promote mitochondrial outer membrane disruption, leading to cell death. This is termed “activation” and can be induced by peptides from the human proteins BID, BIM, and PUMA. To identify additional peptides that can regulate BAK, we used computational protein design, yeast surface display screening, and structure-based energy scoring to identify 10 diverse new binders. We discovered peptides from the human proteins BNIP5 and PXT1 and three non-native peptides that activate BAK in liposome assays and induce cytochrome c release from mitochondria. Crystal structures and binding studies reveal a high degree of similarity among peptide activators and inhibitors, ruling out a simple function-determining property. Our results shed light on the vast peptide sequence space that can regulate BAK function and will guide the design of BAK-modulating tools and therapeutics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Validation and Sensitivity Analysis of a 1-D Lake Model Across Global Lakes

Lakes have important influence on weather and climate from local to global scales. However, their prediction using numerical models is notoriously difficult because lakes are highly heterogeneous across the globe, but observations are sparse. In this study, we assessed the performance of a 1-D lake model in simulating the thermal structures of 58 lakes with diverse morphometric and geographic characteristics by following the phase 2a local lake protocol of the Inter-sectoral Impact Model Intercomparison Project (ISIMIP2a). After calibration, the root-mean-square errors (RMSE) were below 2 °C for 70% and 75% of the lakes for epilimnion and full-profile temperature simulations, with an average of 1.71 °C and 1.43 °C, respectively. The model performance mainly depended on lake shape rather than location, supporting the possibility of grouping model parameters by lake shape for global applications. Furthermore, through machine-learning based parameter sensitivity tests, we identified turbulent heat fluxes, wind-driven mixing and water transparency as the major processes controlling lake thermal and mixing regimes. Snow density was also important for modeling the ice phenology of high-latitude lakes. The relative influence of the key processes and the corresponding parameters mainly depended on lake latitude and depth. Turbulent heat fluxes showed a decreasing importance in affecting epilimnion temperature with increasing latitude. Wind-driven mixing was less influential to lake stratification for deeper lakes while the impact of light extinction, on the contrary, showed a positive correlation with depth. Our findings may guide improvements in 1-D lake model parameterizations to achieve higher fidelity in simulating global lake thermal dynamics.

54 ENVIRONMENTAL SCIENCES↗