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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

JAX-CanVeg: A Differentiable Land Surface Model

Land surface models consider the exchange of water, energy, and carbon along the soil-canopy-atmosphere continuum, which is challenging to model due to their complex interdependency and associated challenges in representing and parameterizing them. Differentiable modeling provides a new opportunity to capture these complex interactions by seamlessly hybridizing process-based models with deep neural networks (DNNs), benefiting both worlds, that is, the physical interpretation of process-based models and the learning power of DNNs. Here, we developed a differentiable land model, JAX-CanVeg. The new model builds on the legacy CanVeg by incorporating advanced functionalities through JAX in the graphic processing unit support, automatic differentiation, and integration with DNNs. We demonstrated JAX-CanVeg's hybrid modeling capability by applying the model at four flux tower sites with varying aridity. To this end, we developed a hybrid version of the Ball-Berry equation that emulates the water stress impact on stomatal closure to explore the capability of the hybrid model in (a) improving the simulations of latent heat fluxes (LE) and net ecosystem exchange (NEE), (b) improving the optimization trade-off when learning observations of both LE and NEE, and (c) benefiting a multi-layer canopy model setup. Our results show that the proposed hybrid model improved the simulations of LE and NEE at all sites, with an improved optimization trade-off over the process-based model. Additionally, the multi-layer canopy set benefited hybrid modeling at some sites. Anchored in differentiable modeling, our study provides a new avenue for modeling land-atmosphere interactions by leveraging the benefits of both data-driven learning and process-based modeling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Genetic interactions between polycystin-1 and Wwtr1 in osteoblasts define a novel mechanosensing mechanism regulating bone formation in mice

Molecular mechanisms transducing physical forces in the bone microenvironment to regulate bone mass are poorly understood. Here, we used mouse genetics, mechanical loading, and pharmacological approaches to test the possibility that polycystin-1 and Wwtr1 have interdependent mechanosensing functions in osteoblasts. We created and compared the skeletal phenotypes of control Pkd1 flox/+ ;Wwtr1 flox/+ , Pkd1 Oc-cKO , Wwtr1 Oc-cKO , and Pkd1/Wwtr1 Oc-cKO mice to investigate genetic interactions. Consistent with an interaction between polycystins and Wwtr1 in bone in vivo, Pkd1/Wwtr1 Oc-cKO mice exhibited greater reductions of BMD and periosteal MAR than either Wwtr1 Oc-cKO or Pkd1 Oc-cKO mice. Micro-CT 3D image analysis indicated that the reduction in bone mass was due to greater loss in both trabecular bone volume and cortical bone thickness in Pkd1/Wwtr1 Oc-cKO mice compared to either Pkd1 Oc-cKO or Wwtr1 Oc-cKO mice. Pkd1/Wwtr1 Oc-cKO mice also displayed additive reductions in mechanosensing and osteogenic gene expression profiles in bone compared to Pkd1 Oc-cKO or Wwtr1 Oc-cKO mice. Moreover, we found that Pkd1/Wwtr1 Oc-cKO mice exhibited impaired responses to tibia mechanical loading in vivo and attenuation of load-induced mechanosensing gene expression compared to control mice. Finally, control mice treated with a small molecule mechanomimetic, MS2 that activates the polycystin complex resulted in marked increases in femoral BMD and periosteal MAR compared to vehicle control. In contrast, Pkd1/Wwtr1 Oc-cKO mice were resistant to the anabolic effects of MS2. These findings suggest that PC1 and Wwtr1 form an anabolic mechanotransduction signaling complex that mediates mechanical loading responses and serves as a potential novel therapeutic target for treating osteoporosis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Coherent helicity-dependent spin-phonon oscillations in the ferromagnetic van der Waals crystal CrI3

Abstract The discovery of two-dimensional systems hosting intrinsic magnetic order represents a seminal addition to the rich landscape of van der Waals materials. CrI 3 is an archetypal example, where the interdependence of structure and magnetism, along with strong light-matter interactions, provides a new platform to explore the optical control of magnetic and vibrational degrees of freedom at the nanoscale. However, the nature of magneto-structural coupling on its intrinsic ultrafast timescale remains a crucial open question. Here, we probe magnetic and vibrational dynamics in bulk CrI 3 using ultrafast optical spectroscopy, revealing spin-flip scattering-driven demagnetization and strong transient exchange-mediated interactions between lattice vibrations and spin oscillations. The latter yields a coherent spin-coupled phonon mode that is highly sensitive to the driving pulse’s helicity in the magnetically ordered phase. Our results elucidate the nature of ultrafast spin-lattice coupling in CrI 3 and highlight its potential for applications requiring high-speed control of magnetism at the nanoscale.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Atomic motifs govern the decoration of grain boundaries by interstitial solutes

Abstract Grain boundaries, the two-dimensional defects between differently oriented crystals, tend to preferentially attract solutes for segregation. Solute segregation has a significant effect on the mechanical and transport properties of materials. At the atomic level, however, the interplay of structure and composition of grain boundaries remains elusive, especially with respect to light interstitial solutes like B and C. Here, we use Fe alloyed with B and C to exploit the strong interdependence of interface structure and chemistry via charge-density imaging and atom probe tomography methods. Direct imaging and quantifying of light interstitial solutes at grain boundaries provide insight into decoration tendencies governed by atomic motifs. We find that even a change in the inclination of the grain boundary plane with identical misorientation impacts grain boundary composition and atomic arrangement. Thus, it is the smallest structural hierarchical level, the atomic motifs, that controls the most important chemical properties of the grain boundaries. This insight not only closes a missing link between the structure and chemical composition of such defects but also enables the targeted design and passivation of the chemical state of grain boundaries to free them from their role as entry gates for corrosion, hydrogen embrittlement, or mechanical failure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Intra- and inter-molecular regulation by intrinsically-disordered regions governs PUF protein RNA binding

PUF proteins are characterized by globular RNA-binding domains. They also interact with partner proteins that modulate their RNA-binding activities. Caenorhabditis elegans PUF protein fem-3 binding factor-2 (FBF-2) partners with intrinsically disordered Lateral Signaling Target-1 (LST-1) to regulate target mRNAs in germline stem cells. Here, we report that an intrinsically disordered region (IDR) at the C-terminus of FBF-2 autoinhibits its RNA-binding affinity by increasing the off rate for RNA binding. Moreover, the FBF-2 C-terminal region interacts with its globular RNA-binding domain at the same site where LST-1 binds. This intramolecular interaction restrains an electronegative cluster of amino acid residues near the 5' end of the bound RNA to inhibit RNA binding. LST-1 binding in place of the FBF-2 C-terminus therefore releases autoinhibition and increases RNA-binding affinity. This regulatory mechanism, driven by IDRs, provides a biochemical and biophysical explanation for the interdependence of FBF-2 and LST-1 in germline stem cell self-renewal.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Crustal permeability generated through microearthquakes is constrained by seismic moment

We link changes in crustal permeability to informative features of microearthquakes (MEQs) using two field hydraulic stimulation experiments where both MEQs and permeability evolution are recorded simultaneously. The Bidirectional Long Short-Term Memory (Bi-LSTM) model effectively predicts permeability evolution and ultimate permeability increase. Our findings confirm the form of key features linking the MEQs to permeability, offering mechanistically consistent interpretations of this association. Transfer learning correctly predicts permeability evolution of one experiment from a model trained on an alternate dataset and locale, which further reinforces the innate interdependency of permeability-to-seismicity. Models representing permeability evolution on reactivated fractures in both shear and tension suggest scaling relationships in which changes in permeability (Δk) are linearly related to the seismic moment (M) of individual MEQs as Δk ∝ M. This scaling relation rationalizes our observation of the permeability-to-seismicity linkage, contributes to its predictive robustness and accentuates its potential in characterizing crustal permeability evolution using MEQs.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Climate change and its influence on water systems increases the cost of electricity system decarbonization

The electric sector simultaneously faces two challenges: decarbonization to mitigate, and adaptation to manage, the impacts of climate change. In many regions, these challenges are compounded by an interdependence of electricity and water systems, with water needed for hydropower generation and electricity for water provision. Here, we couple detailed water and electricity system models to evaluate how the Western Interconnection grid can both adapt to climate change and develop carbon-free generation by 2050, while accounting for interactions and climate vulnerabilities of the water sector. We find that by 2050, due to climate change, annual regional electricity use could grow by up to 2% from cooling and water-related electricity demand, while total annual hydropower generation could decrease by up to 23%. To adapt, we show that the region may need to build up to 139 GW of additional generating capacity between 2030 and 2050, equivalent to nearly thrice California's peak demand, and could incur up to $\$$150 billion (+7%) in extra costs.

13 HYDRO ENERGY↗
DOE OSTI2020

Understanding the metal-to-insulator transition in La1−xSrxCoO3−δ and its applications for neuromorphic computing

Abstract Transition metal oxides that exhibit a metal-to-insulator transition (MIT) as a function of oxygen vacancy concentration are promising systems to realize energy-efficient platforms for neuromorphic computing. However, the current lack of understanding of the microscopic mechanism driving the MIT hinders the realization of effective and stable devices. Here we investigate defective cobaltites and we unravel the structural, electronic, and magnetic changes responsible for the MIT when oxygen vacancies are introduced in the material. We show that, contrary to accepted views, cooperative structural distortions instead of local bonding changes are responsible for the MIT, and we describe the subtle interdependence of structural and magnetic transitions. Finally, we present a model, based on first principles, to predict the required electric bias to drive the transition, showing good agreement with available measurements and providing a paradigm to establish design rules for low-energy cost devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Microstructural impacts on ionic conductivity of oxide solid electrolytes from a combined atomistic-mesoscale approach

Abstract Although multiple oxide-based solid electrolyte materials with intrinsically high ionic conductivities have emerged, practical processing and synthesis routes introduce grain boundaries and other interfaces that can perturb primary conduction channels. To directly probe these effects, we demonstrate an efficient and general mesoscopic computational method capable of predicting effective ionic conductivity through a complex polycrystalline oxide-based solid electrolyte microstructure without relying on simplified equivalent circuit description. We parameterize the framework for Li 7- x La 3 Zr 2 O 12 (LLZO) garnet solid electrolyte by combining synthetic microstructures from phase-field simulations with diffusivities from molecular dynamics simulations of ordered and disordered systems. Systematically designed simulations reveal an interdependence between atomistic and mesoscopic microstructural impacts on the effective ionic conductivity of polycrystalline LLZO, quantified by newly defined metrics that characterize the complex ionic transport mechanism. Our results provide fundamental understanding of the physical origins of the reported variability in ionic conductivities based on an extensive analysis of literature data, while simultaneously outlining practical design guidance for achieving desired ionic transport properties based on conditions for which sensitivity to microstructural features is highest. Additional implications of our results are discussed, including a possible connection between ion conduction behavior and dendrite formation.

25 ENERGY STORAGE↗
DOE OSTI2023

Viruses interact with hosts that span distantly related microbial domains in dense hydrothermal mats

Abstract Many microbes in nature reside in dense, metabolically interdependent communities. We investigated the nature and extent of microbe-virus interactions in relation to microbial density and syntrophy by examining microbe-virus interactions in a biomass dense, deep-sea hydrothermal mat. Using metagenomic sequencing, we find numerous instances where phylogenetically distant (up to domain level) microbes encode CRISPR-based immunity against the same viruses in the mat. Evidence of viral interactions with hosts cross-cutting microbial domains is particularly striking between known syntrophic partners, for example those engaged in anaerobic methanotrophy. These patterns are corroborated by proximity-ligation-based (Hi-C) inference. Surveys of public datasets reveal additional viruses interacting with hosts across domains in diverse ecosystems known to harbour syntrophic biofilms. We propose that the entry of viral particles and/or DNA to non-primary host cells may be a common phenomenon in densely populated ecosystems, with eco-evolutionary implications for syntrophic microbes and CRISPR-mediated inter-population augmentation of resilience against viruses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Automated Construction of a Photocatalysis Dataset for Water-Splitting Applications

We present an automatically generated dataset of 15,755 records that were extracted from 47,357 papers. These records contain water-splitting activity in the presence of certain photocatalysts, along with additional information about the chemical reaction conditions under which this activity was recorded. These conditions include any co-catalysts and additives that were present during water splitting, the length of time for which the photocatalytic experiment was conducted, and the type of light source used, including its wavelength. Despite the text extraction of such a wide range of chemical reaction attributes, the dataset afforded good precision (71.2%) and recall (36.3%). These figures-of-merit were calculated based on a random sample of open-access papers from the corpus. Mining such a complex set of attributes required the development of novel techniques in knowledge extraction and interdependency resolution, leveraging inter- and intra-sentence relations, which are also described in this paper. We present a new version (version 2.2) of the chemistry-aware text-mining toolkit ChemDataExtractor, in which these new techniques are included.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Resilience of Urban Transport Network-of-Networks under Intense Flood Hazards Exacerbated by Targeted Attacks

Natural hazards including floods can trigger catastrophic failures in interdependent urban transport network-of-networks (NoNs). Population growth has enhanced transportation demand while urbanization and climate change have intensified urban floods. However, despite the clear need to develop actionable insights for improving the resilience of critical urban lifelines, the theory and methods remain underdeveloped. Furthermore, as infrastructure systems become more intelligent, security experts point to the growing threat of targeted cyber-physical attacks during natural hazards. Here we develop a hypothesis-driven resilience framework for urban transport NoNs, which we demonstrate on the London Rail Network (LRN). We find that topological attributes designed for maximizing efficiency rather than robustness render the network more vulnerable to compound natural-targeted disruptions including cascading failures. Our results suggest that an organizing principle for post-disruption recovery may be developed with network science principles. Our findings and frameworks can generalize to urban lifelines and more generally to real-world spatial networks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

An orthogonal metabolic framework for one-carbon utilization

Metabolic engineering often entails concurrent engineering of substrate utilization, central metabolism, and product synthesis pathways to maximize the conversion of a carbon substrate into desired product(s). Here, we report an alternative approach using synthetic pathways for C1 bioconversion that are orthogonal to the host metabolic network, thus minimizing interdependency on native metabolism and enabling more efficient biocatalysts. Here, the engineered pathways are based on formyl-CoA elongation (FORCE) reactions catalyzed by the enzyme 2-hydroxyacyl-CoA lyase (HACL) and generate multi-carbon products directly from C1 elongation units in the form of formyl-CoA. Herein, we use thermodynamic and stoichiometric analyses to evaluate different FORCE pathway variants, including aldose elongation, α-reduction, and aldehyde elongation. Promising variants were further prototyped using cell-free systems (purified enzymes and cell extracts) as well as resting and growing cultures of non-methylotrophic bacterium Escherichia coli. We demonstrate that C1 substrates formate, formaldehyde, and methanol can be used as inputs for FORCE pathways and that FORCE reactions can serve as a platform for varied product synthesis including glycolate, ethylene glycol, ethanol, and glycerate. Furthermore, the orthogonal FORCE pathways have the potential to be integrated with host metabolism for synthetic methylotrophy by the production of native growth substrates as demonstrated in a two-strain culture system.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Mechanisms of woody-plant mortality under rising drought, CO 2 and vapour pressure deficit

Drought-associated woody plant mortality may have increased over the past several decades, and is projected to increase in the future, impacting terrestrial climate forcing, biodiversity, and resource availability. The mechanisms underlying such mortality, however, are debated owing to interactions between multiple drivers and mechanisms. In this work, we synthesize knowledge of drought-related tree mortality under a warming and drying atmosphere with rising atmospheric CO 2 . Drought-associated mortality results from the depletion of pools of water and carbon within a plant and declines in their fluxes relative to demand by living tissues. These pools and fluxes are interdependent and underlay plant defenses against biotic agents. Death via failure to maintain a positive water balance is particularly dependent on soil-to-root conductance, capacitance, vulnerability to hydraulic failure, cuticular water losses, and dehydration tolerance, all of which could be exacerbated by reduced carbon supply rates to support cellular survival e.g. the carbon starvation process. The depletion of plant water and carbon pools accelerates under rising vapor pressure deficit; however, increasing CO 2 can mitigate these impacts. Advancing knowledge and reducing predictive uncertainties requires studies that integrate carbon, water, and defensive processes, and utilize a range of experimental and modeling approaches.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Enhanced thermoelectric performance via quantum confinement in a metal oxide semiconductor field effect transistor for thermal management

Abstract The performance of thermoelectric devices is gauged by the dimensionless figure of merit $${{{{{\boldsymbol{ZT}}}}}}$$ ZT . Improving $${{{{{\boldsymbol{ZT}}}}}}$$ ZT has proven to be a formidable challenge given the interdependence of its constitutive quantities, namely Seebeck coefficient, electrical conductivity, thermal conductivity, and temperature. Here, we use quantum confinement to decouple Seebeck coefficient and electrical conductivity to demonstrate an order of magnitude quantum-based enhancement to the thermoelectric figure of merit $${{{{{\boldsymbol{ZT}}}}}}$$ ZT in complimentary metal-oxide-semiconductor field-effect transistors. While most quantum-based enhancement is done through physical confinement using two-dimensional materials, our approach uses electrical confinement. Because of this, our device is more robust than the two-dimensional materials currently used. We further articulate that improvement by as much as a factor of 50 could be achieved in a practical setting. Our approach further provides a path for monolithic integration of on-chip coolers and energy scavengers with virtually no deviation from the fabrication flow of standard electronics.

Oxandale, Samuel W. (ORCID:0000000207484066)↗
DOE OSTI2025

Wildfire and power grid nexus in a changing climate

Global wildfire events have had increasingly severe impacts in recent years, particularly in the western USA, driven by extreme fire-weather conditions, fuel accumulation and multiple ignition sources. Wildfires sparked by power lines tend to be larger and more destructive, as they often occur during high winds, which accelerate the spread of fires. Moreover, efforts to contain wildfires frequently result in power outages, causing considerable economic disruption. Here, in this Review, we examine wildfire risks related to power-line-induced ignitions, infrastructure damage, climate-induced environmental impacts, grid operational risks, real-time grid management risks, vegetation management risks, and financial and funding risks in the context of a changing climate and their interdependence with power grid infrastructures. We then explore the resilience of power grids under wildfire threats, looking at risk analysis, prediction and mitigation strategies. The Review also shares practical insights and experiences in the USA to inform researchers, policymakers and industry professionals.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Computational design of thermoelectric alloys through optimization of transport and dopability

Alloying is a common technique to optimize the functional properties of materials for thermoelectrics, photovoltaics, energy storage etc. Designing thermoelectric (TE) alloys is especially challenging because it is a multi-property optimization problem, where the properties that contribute to high TE performance are interdependent. In this work, we develop a computational framework that combines first-principles calculations with alloy and point defect modeling to identify alloy compositions that optimize the electronic, thermal, and defect properties. We apply this framework to design n-type Ba 2(1–x) Sr 2x CdP 2 Zintl thermoelectric alloys. Our predictions of the crystallographic properties such as lattice parameters and site disorder are validated with experiments. To optimize the conduction band electronic structure, we perform band unfolding to sketch the effective band structures of alloys and find a range of compositions that facilitate band convergence and minimize alloy scattering of electrons. Here, we assess the n-type dopability of the alloys by extending the standard approach for computing point defect energetics in ordered structures. Through the application of this framework, we identify an optimal alloy composition range with the desired electronic and thermal transport properties, and n-type dopability. Such a computational framework can also be used to design alloys for other functional applications beyond TE.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Economic evaluation of infrastructures for thermochemical upcycling of post-consumer plastic waste

Thermochemical technologies, such as pyrolysis, offer a potentially scalable pathway for upcycling diverse types of plastic waste (PW) into value-added chemicals. However, deploying these technologies in waste management infrastructures is not straightforward because such systems involve a wide range of interdependent stakeholders, processing facilities, and products. In this work, we present a holistic optimization framework that integrates value-chain analysis, techno-economic analysis, and life-cycle analysis for investigating the economic viability and environmental benefits of upcycling infrastructures that collect, sort, clean, and process post-consumer PW for producing virgin polymer resins. The framework is applied to a case study in the upper Midwest region of the US. Our analysis reveals that the infrastructures are economically viable and could activate a regional circular economy that generates over 1 billion USD in annual profit. Moreover, our analysis reveals that this economy can reduce the carbon footprint of PW incineration by half. Our framework also determines the inherent values of post-consumer PW and of derived products such as plastic bales and pyrolysis oil; we find that, in these infrastructures, PW becomes a highly valuable feedstock with a market value of 500 USD per tonne. Here, we discuss how this market value can generate incentives that foster more effective waste pre-sorting practices by consumers that can help bypass material recycling facilities and increase total system profit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗