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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Model spread in tropical low cloud feedback tied to overturning circulation response to warming

Among models participating in the Coupled Model Intercomparison Project phase 6 (CMIP6), here we show that the magnitude of the tropical low cloud feedback, which contributes considerably to uncertainty in estimates of climate sensitivity, is intimately linked to tropical deep convection and its effects on the tropical atmospheric overturning circulation. First, a reduction in tropical ascent area and an increased frequency of heavy precipitation result in high cloud reduction and upper-tropospheric drying, which increases longwave cooling and reduces subsidence weakening, favoring low cloud reduction (Radiation-Subsidence Pathway). Second, increased longwave cooling decreases tropospheric stability, which also reduces subsidence weakening and low cloudiness (Stability-Subsidence Pathway). In summary, greater high cloud reduction and upper-tropospheric drying (negative longwave feedback) lead to a more positive cloud feedback among CMIP6 models by contributing to a greater reduction in low cloudiness (positive shortwave feedback). Varying strengths of the two pathways contribute considerably to the intermodel spread in climate sensitivity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Permutable SOS (symmetry operational similarity)

Abstract Based on symmetry consideration, quasi-one-dimensional (1D) objects, relevant to numerous observables or phenomena, can be classified into eight different types. We provide various examples of each 1D type and discuss their symmetry operational similarity (SOS) relationships, which are often permutable. A number of recent experimental observations, including current-induced magnetization in polar or chiral conductors, non-linear Hall effect in polar conductors, spin-polarization of tunneling current to chiral conductors, and ferro-rotational domain imaging with linear gyration are discussed in terms of (permutable) SOS. In addition, based on (permutable) SOS, we predict a large number of new phenomena in low symmetry materials that can be experimentally verified in the future.

Materials Science↗
DOE OSTI2024

A multiscale model of immune surveillance in micrometastases gives insights on cancer patient digital twins

Abstract Metastasis is the leading cause of death in patients with cancer, driving considerable scientific and clinical interest in immunosurveillance of micrometastases. We investigated this process by creating a multiscale mathematical model to study the interactions between the immune system and the progression of micrometastases in general epithelial tissue. We analyzed the parameter space of the model using high-throughput computing resources to generate over 100,000 virtual patient trajectories. We demonstrated that the model could recapitulate a wide variety of virtual patient trajectories, including uncontrolled growth, partial response, and complete immune response to tumor growth. We classified the virtual patients and identified key patient parameters with the greatest effect on the simulated immunosurveillance. We highlight the lessons derived from this analysis and their impact on the nascent field of cancer patient digital twins (CPDTs). While CPDTs could enable clinicians to systematically dissect the complexity of cancer in each individual patient and inform treatment choices, our work shows that key challenges remain before we can reach this vision. In particular, we show that there remain considerable uncertainties in immune responses, unreliable patient stratification, and unpredictable personalized treatment. Nonetheless, we also show that in spite of these challenges, patient-specific models suggest strategies to increase control of clinically undetectable micrometastases even without complete parameter certainty.

Mathematical & Computational Biology↗
DOE OSTI2021

The impact of surface composition on the interfacial energetics and photoelectrochemical properties of BiVO{sub 4}.

The ability to engineer a photoelectrode surface is pivotal for optimizing the properties of any photoelectrode used for solar fuel production. Altering crystal facets exposed on the surface of photoelectrodes has been a major strategy to modify their surface structure. However, there exist numerous ways to terminate the surface even for the same facet, which can considerably alter the photoelectrode properties. Here we report tightly integrated experimental and computational investigations of epitaxial BiVO4 photoelectrodes with vanadium- and bismuth-rich (010) facets. Our study demonstrates that even for the same facet the surface Bi:V ratio has a remarkable impact on the interfacial energetics and photoelectrochemical properties. We also elucidate the microscopic origins of how the surface composition can affect the photoelectrochemical properties. This study opens an unexplored path for understanding and engineering surface energetics via tuning the surface termination/composition of multinary oxide photoelectrodes.

Lee, Dongho↗
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 OSTI2023

Integrated global assessment of the natural forest carbon potential

Forests are a substantial terrestrial carbon sink, but anthropogenic changes in land use and climate have considerably reduced the scale of this system. Remote-sensing estimates to quantify carbon losses from global forests are characterized by considerable uncertainty and we lack a comprehensive ground-sourced evaluation to benchmark these estimates. Here we combine several ground-sourced and satellite-derived approaches to evaluate the scale of the global forest carbon potential outside agricultural and urban lands. Despite regional variation, the predictions demonstrated remarkable consistency at a global scale, with only a 12% difference between the ground-sourced and satellite-derived estimates. At present, global forest carbon storage is markedly under the natural potential, with a total deficit of 226 Gt (model range = 151–363 Gt) in areas with low human footprint. Most (61%, 139 Gt C) of this potential is in areas with existing forests, in which ecosystem protection can allow forests to recover to maturity. The remaining 39% (87 Gt C) of potential lies in regions in which forests have been removed or fragmented. Although forests cannot be a substitute for emissions reductions, our results support the idea that the conservation, restoration and sustainable management of diverse forests offer valuable contributions to meeting global climate and biodiversity targets.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Integrative Quantitative-Phase and Airy Light-Sheet Imaging

Light-sheet microscopy enables considerable speed and phototoxicity gains, while quantitative-phase imaging confers label-free organelle recognition and metabolic information that are inaccessible by conventional methods. We report the fusion of these two modalities onto a standard inverted microscope that retains compatibility with microfluidics. We describe the utilization of an accelerating Airy-beam light-sheet yielding identical imaging areas with interferometry, and an application in unmasking the effects of cellular noise on metabolic compartmentalization.

Biological sciences, Biological techniques, Micros↗
DOE OSTI2024

Theoretical modeling of hepatitis C acute infection in liver-humanized mice support pre-clinical assessment of candidate viruses for controlled-human-infection studies

Designing and carrying out a controlled human infection (CHI) model for hepatitis C virus (HCV) is critical for vaccine development. However, key considerations for a CHI model protocol include understanding of the earliest viral-host kinetic events during the acute phase and susceptibility of the viral isolate under consideration for use in the CHI model to antiviral treatment before any infections in human volunteers can take place. Humanized mouse models lack adaptive immune responses but provide a unique opportunity to obtain quantitative understanding of early HCV kinetics and develop mathematical models to further understand viral and innate immune response dynamics during acute HCV infection. We show that the models reproduce the measured HCV kinetics in humanized mice, which are consistent with early acute HCV-host dynamics in immunocompetent chimpanzees. Our findings suggest that humanized mice are well-suited to support development of a CHI model. In-silico and in-vivo modeling estimates provide a starting point to characterize candidate viruses for testing in CHI model studies.

Agent-based modeling↗
DOE OSTI2022

First-principles theory of the rate of magnetic reconnection in magnetospheric and solar plasmas

Abstract The rate of magnetic reconnection is of the utmost importance in a variety of processes because it controls, for example, the rate energy is released in solar flares, the speed of the Dungey convection cycle in Earth’s magnetosphere, and the energy release rate in harmful geomagnetic substorms. It is known from numerical simulations and satellite observations that the rate is approximately 0.1 in normalized units, but despite years of effort, a full theoretical prediction has not been obtained. Here, we present a first-principles theory for the reconnection rate in non-relativistic electron-ion collisionless plasmas, and show that the same prediction explains why Sweet-Parker reconnection is considerably slower. The key consideration of this analysis is the pressure at the reconnection site (i.e., the x-line). We show that the Hall electromagnetic fields in antiparallel reconnection cause an energy void, equivalently a pressure depletion, at the x-line, so the reconnection exhaust opens out, enabling the fast rate of 0.1. If the energy can reach the x-line to replenish the pressure, the exhaust does not open out. In addition to heliospheric applications, these results are expected to impact reconnection studies in planetary magnetospheres, magnetically confined fusion devices, and astrophysical plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Using geometric simulation software ‘GASP’ to model conformational flexibility in a family of zinc metal–organic frameworks

Here, a new tripodal tricarboxylic acid ligand, 4,4'-(4'-(4'-carboxy-[1,1'-biphenyl]-4-yl)-[2,2':6',2''-terpyridine]-5,5''-diyl)-dibenzoic acid (H 3 cbt ), was synthesised using a three-step convergent strategy. Subsequent reactions with zinc( II ) nitrate hexahydrate yielded three metal–organic frameworks (MOFs). The three MOFs, [Zn(H cbt )]·4DMF ( 1 ), [Zn(H cbt )]·4DMSO·1.5H 2 O·DMF ( 2 ), and [Zn(H cbt )]·2DMF·3H 2 O ( 3 ), each adopt flexible interdigitated 2D net topologies. Framework 1 has DMF-filled channels that retain porosity upon desolvation, with a measured BET surface area of 248 m 2 g -1 . Framework 2 possesses larger DMSO-containing channels that collapse upon desolvation, resulting in near-equivalent porosity values to framework 1 . In silico calculations and topological considerations determined using the geometric simulation software GASP dictate that framework 2 can feasibly alter conformation to approximate 1 , but cannot perfectly replicate the interdigitated motif. Framework 3 formed when wet solvents were used to synthesise 1 . Interestingly, the interdigitated structure of 3 contains a unique carboxylate binding mode that precludes its subsequent adoption by either 1 or 2 upon their exposure to water. This diverse array of structural considerations recommends this MOF family for modelling using GASP. Interrogating frameworks 1–3 using this software provided insights that justified experimentally observed conformational trends, as well as barriers to interconversion between members of this MOF family. In a broader sense, this work demonstrates the wider applicability of GASP software to modelling structural changes within flexible MOF materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Facet-dependent growth and dissolution of hematite resulting from autocatalytic interactions with Fe(II) and oxalic acid

The ability to simultaneously monitor the flux of iron atoms within the solution and solid phases can provide considerable insight into mechanisms of iron oxide mineral transformations. The autocatalytic interaction between hematite and Fe(II)-oxalate has long been of interest for its environmental and industrial relevance. In this study we take advantage of iron isotopic labelling and mass-sensitive imaging at the single particle scale to determine how changes in solution composition correlate with the morphologic evolution of faceted, micrometer-sized hematite platelets. Net dissolution is confirmed through analyses of aqueous iron chemistry, as well as by quantitative atomic force microscopy. Isotopic mapping techniques show that Fe(II) readily adsorbs to (001) and (012) surfaces in the absence of oxalate, but when oxalate is present selective dissolution of the (001) surface prevails and 57Fe deposition via recrystallization is not observed. Comparison between particle microtopographies following reaction with Fe(II), oxalate, and Fe(II)-oxalate show substantially different behavior, consistent with distinct mechanisms of interaction with hematite surfaces. The extensive characterization conducted on the coupled solution/solid dynamics in this system provides new insight for distinguishing crystal growth, dissolution, and recrystallization processes.

Taylor, Sandra D. [BATTELLE (PACIFIC NW LAB)]↗
DOE OSTI2020

Transient pulse‐based impedance characterisation of DC‐link capacitor for EV systems

In this study, a method for impedance characterisation of DC‐link capacitors based on transient pulse analysis is proposed. The fundamentals of the concept are presented and design considerations are discussed. The functionality of the proposed approach is supported by SPICE simulation with two different commercial capacitors from different manufacturers and validated with experimental results. Experimental results for equivalent series resistance, equivalent series inductance (ESL) and capacitance estimation are presented for commercial DC‐link capacitors and compared with component analyser results. The simulation and experimental results show that the proposed method is a promising candidate for capacitance and ESL estimation of capacitors in EV traction systems.

Gurpinar, Emre↗
DOE OSTI2025

Equitable Urban Electric Vehicle Charging: Feasibility and Benefits of Streetlight Charging in Kansas City Right-of-Way

With an increasing global emphasis on sustainability, electric vehicles (EVs) play a crucial role in reducing urban pollution and carbon emissions. For EVs to be widely adopted, equitable and convenient access to charging infrastructure is essential. Equity in this paper refers to the proactive engagement with the community to ensure that the benefits of streetlight charging are distributed equitably across diverse neighborhoods in Kansas City, providing fair charging opportunities and resources to all community members. This research explores the potential of utilizing streetlights—ubiquitous elements of urban electrical infrastructure—as low-cost, equitable EV charging solutions. Compared with conventional chargers, streetlight charging offers several notable advantages, including proximity to roadways, potential boosts to the local economy, and easier usage due to city ownership. These chargers also leverage existing power setups to minimize costs and maximize efficiency by reutilizing existing structures. In this manuscript, we introduce a systematic framework to develop, analyze, and evaluate a scalable and cost-effective streetlight charging solution. Initially, we employ a two-tiered site selection framework that accounts for both charging demand and equity considerations to identify optimal locations for streetlight chargers. We then assess the feasibility of these chargers through observational data from 23 units installed in Kansas City, Missouri, comparing their performance with traditional chargers. Here, our evaluation extends to the environmental impact, comparing reduced gasoline consumption and greenhouse gas (GHG) emission reductions between streetlights and regular charging stations. Our findings reveal that streetlight charging stations offer faster charging speeds than conventional stations, validating their viability for EV charging. Additionally, the duration of stay at streetlight chargers tends to be shorter, likely due to parking constraints or associated costs. Furthermore, streetlight-powered chargers demonstrate considerable environmental advantages, achieving 11.94% greater avoided gasoline consumption and 11.24% higher GHG reductions compared with regular charging stations, highlighting their substantial environmental benefits.

42 ENGINEERING↗
DOE OSTI2020

Role of sheared E × B flow in self-organized, improved confinement states in magnetized plasmas

A great scientific success story of magnetic fusion research in the past several decades is the theoretical development and experimental testing of the process of turbulence decorrelation and stabilization by sheared E×B flow which shows that E×B shear effects are ubiquitous in magnetized plasmas. This concept of turbulence decorrelation and stabilization has the universality needed to explain the H-mode edge transport barriers seen in limiter and divertor tokamaks, stellarators, and mirror machines; the broader edge transport barrier seen in VHmode plasmas; and the core transport barriers formed in tokamaks. Similar effects are seen in linear devices. These examples of confinement improvement are of considerable physical interest; it is not often that a system self-organizes to reduce transport when an additional source of free energy is applied to it. The transport decrease associated with E×B velocity shear is also of great practical benefit to fusion research, since it contributed to substantially increased fusion yield in all DT magnetic fusion experiments conducted to date. The fundamental physics involved in transport reduction is the effect of E×B shear on the growth, radial extent, and phase correlation of turbulent eddies in the plasma. The same basic transport reduction process can be operational in various portions of the plasma because there are a number of ways to change the radial electric field Er. An important secondary theme in this area is the synergistic effect of E×B velocity shear and magnetic shear. Although the E×B velocity shear appears to have an effect on broader classes of microturbulence, magnetic shear can mitigate some potentially harmful effects of E×B velocity shear and facilitate turbulence stabilization. Our present understanding in this area is the result of a multi-decade, intertwined effort in theory, modeling and diagnostic development combined with continuing experimental investigations. These experiments have clearly demonstrated that increased E×B shear causes reductions in turbulence and transport. Finally, the experimental findings are generally consistent with the basic theoretical models although considerable work remains to be done before we have a fully predictive theory of transport in magnetized plasmas including E×B shear effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Enhanced charge carrier lifetime and mobility as a result of Rb and Cs incorporation in hybrid perovskite

Alkali addition in organic–inorganic perovskite has become the standard recipe for achieving solar cells with efficiencies exceeding 20%, but the mechanism is not well understood. We use non-contact carrier lifetime measurements, mobility measurements, and synchrotron-based x-ray characterization techniques to show that there is a unique benefit to adding hybrid perovskite samples with Rb and Cs simultaneously. When either Rb or Cs is added, charge carrier mobility increases with alkali concentration. Charge carrier lifetime benefits from alkali incorporation as well, but is optimized with only moderate concentration at 1%. When both Rb and Cs are introduced, however, the high mobility is maintained and the charge carrier lifetime increases considerably. Our results show that when incorporated alone, Rb and Cs have very similar roles in a perovskite crystal, but when co-added, halide distribution becomes homogenized correlating with improved charge transport properties.

Erodici, Matthew P.↗
DOE OSTI2023

Machine learning for modern power distribution systems: Progress and perspectives

The application of machine learning (ML) to power and energy systems (PES) is being researched at an astounding rate, resulting in a significant number of recent additions to the literature. As the infrastructure of electric power systems evolves, so does interest in deploying ML techniques to PES. However, despite growing interest, the limited number of reported real-world applications suggests that the gap between research and practice is yet to be fully bridged. To help highlight areas where this gap could be narrowed, this article discusses the challenges and opportunities in developing and adapting ML techniques for modern electric power systems, with a particular focus on power distribution systems. These systems play a crucial role in transforming the electric power sector and accommodating emerging distributed technologies to mitigate the impacts of climate change and accelerate the transition to a sustainable energy future. The objective of this article is not to provide an exhaustive overview of the state-of-the-art in the literature, but rather to make the topic accessible to readers with an engineering or computer science background and an interest in the field of ML for PES, thereby encouraging cross-disciplinary research in this rapidly developing field. To this end, the article discusses the ways in which ML can contribute to addressing the evolving operational challenges facing power distribution systems and identifies relevant application areas that exemplify the potential for ML to make near-term contributions. At the same time, key considerations for the practical implementation of ML in power distribution systems are discussed, along with suggestions for several potential future directions.

Marković, Marija (ORCID:0000000247839837)↗
DOE OSTI2024

Effects of mosaic crystal instrument functions on x-ray Thomson scattering diagnostics

Mosaic crystals, with their high integrated reflectivities, are widely employed in spectrometers used to diagnose high energy density systems. X-ray Thomson scattering (XRTS) has emerged as a powerful diagnostic tool of these systems, providing in principle direct access to important properties such as the temperature via detailed balance. However, the measured XRTS spectrum is broadened by the spectrometer instrument function (IF), and without careful consideration of the IF one risks misdiagnosing system conditions. Here, we consider in detail the IF of 40 and 100 μm mosaic Highly Annealed Pyrolytic Graphite crystals, and how the broadening varies across the spectrometer in an energy range of 6.7–8.6 keV. Notably, we find a strong asymmetry in the shape of the IF toward higher energies. As an example, we consider the effect of the asymmetry in the IF on the temperature inferred via XRTS for simulated 80 eV CH plasmas and find that the temperature can be overestimated if an approximate symmetric IF is used. We, therefore, expect a detailed consideration of the full IF will have an important impact on system properties inferred via XRTS in both forward modeling and model-free approaches.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Disentangling direct from indirect relationships in association networks

Networks are vital tools for understanding and modeling interactions in complex systems in science and engineering, and direct and indirect interactions are pervasive in all types of networks. However, quantitatively disentangling direct and indirect relationships in networks remains a formidable task. Here, we present a framework, called iDIRECT (Inference of Direct and Indirect Relationships with Effective Copula-based Transitivity), for quantitatively inferring direct dependencies in association networks. Using copula-based transitivity, iDIRECT eliminates/ameliorates several challenging mathematical problems, including ill-conditioning, self-looping, and interaction strength overflow. With simulation data as benchmark examples, iDIRECT showed high prediction accuracies. Application of iDIRECT to reconstruct gene regulatory networks in Escherichia coli also revealed considerably higher prediction power than the best-performing approaches in the DREAM5 (Dialogue on Reverse Engineering Assessment and Methods project, #5) Network Inference Challenge. In addition, applying iDIRECT to highly diverse grassland soil microbial communities in response to climate warming showed that the iDIRECT-processed networks were significantly different from the original networks, with considerably fewer nodes, links, and connectivity, but higher relative modularity. Further analysis revealed that the iDIRECT-processed network was more complex under warming than the control and more robust to both random and target species removal ( P < 0.001). As a general approach, iDIRECT has great advantages for network inference, and it should be widely applicable to infer direct relationships in association networks across diverse disciplines in science and engineering.

59 BASIC BIOLOGICAL SCIENCES↗