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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Bayesian estimation of HIV acquisition dates for prevention trials

Accurate timing estimates of when participants acquire HIV in HIV prevention trials are necessary for determining antibody levels at acquisition. The Antibody-Mediated Prevention (AMP) Studies showed that a passively administered broadly neutralizing antibody can prevent the acquisition of HIV from a neutralization-sensitive virus. We developed a pipeline for estimating the date of detectable HIV acquisition (DDA) in AMP Study participants using diagnostic and viral sequence data. Using a Bayesian strategy that combines three streams of data (REN [rev/vpu/env/Δnef] sequence, GP [gag/Δpol] sequence, and diagnostic) where their 95% credible intervals overlap based on pre-specified criteria and decision rules. We evaluated the performance of our AMP pipeline using PacBio viral sequence data from 41 participants across two prospective acute HIV acquisition cohort studies, FRESH and RV217, with twice-weekly sampling. These cohort studies enrolled young women in South Africa and men and women in Kenya and Thailand, respectively, with a high likelihood of HIV acquisition. In evaluating performance, “true DDA” was the center of bounds between last-negative and first-positive RNA diagnostic tests (median time 4 days, range 2–7 days); bias was the mean difference between estimated and true DDA. Using diagnostic data alone yielded timing estimates with a bias of 2.4 days and root mean square error (RMSE) of 7.9 days. These results were improved using sequence + diagnostic data (bias 1.5 days, RMSE 6.9 days), as well as by restricting sequence-based estimation to samples from ≤5 weeks post-DDA (bias 0.2 days, RMSE 7.8 days).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Rhodotorula toruloides Nitrogen Limitation PTM Profiling Multi-Omics (TZ-DP1)

The purpose of this experiment was to evaluate the regulatory stress response of Oleaginous yeast species Rhodotorula toruloides NBRC 0880 (JGI strain IFO0880 v4.0) under nitrogen-rich and nitrogen-limited conditions over time. Time course experimental samples (0, 24, 48, and 72 hours after inoculation) were prepared using a semi-automated multi-PTM proteomic approach, using tandem mass tag 18-plex (TMT18), and lipidome remodeling for downstream multi-omics analysis. Processed datasets are openly accessible from PNNL DataHub and contain secondary processed proteomic (redox, phospho, and global TMT) and lipidomic (positive and negative ion mode) results files and experimental design metadata.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Pacific Northwest National Laboratory Annual Site Environmental Report for Calendar Year 2024

The report provides a synopsis of ongoing environmental management performance and compliance activities for operations that occur at the PNNL-Richland campus in Richland, Washington, and at the PNNL-Sequim campus near Sequim, Washington. It describes the location of and background for each facility; addresses compliance with applicable DOE, federal, state, and local regulations, and site-specific permits; documents environmental monitoring efforts and their status; presents potential radiation doses to staff and the public in the surrounding areas; and describes DOE-required data quality assurance methods used for data verification.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

The Energy Exascale Earth System Model Version 3: 1. Overview of the Atmospheric Component

This paper describes the atmospheric component of the US Department of Energy's Energy Exascale Earth System Model (E3SM) version 3. Significant updates have been made to the atmospheric physics compared to earlier versions. Specifically, interactive gas chemistry has been implemented, along with improved representations of aerosols and dust emissions. A new stratiform cloud microphysics scheme more physically treats ice processes and aerosol‐cloud interactions. The deep convection parameterization has been largely improved with sophisticated microphysics for convective clouds, making model convection sensitive to large‐scale dynamics, and incorporating the dynamical and physical effects of organized mesoscale convection. Improvements in aerosol wet removal processes and parameter re‐tuning of key aerosol and cloud processes have improved model aerosol radiative forcing. The model's vertical resolution has increased from 72 to 80 layers with the extra eight layers added in the lower stratosphere to better simulate the Quasi‐Biennial Oscillation. These improvements have enhanced E3SM's capability to couple aerosol, chemistry, and biogeochemistry and reduced some long‐standing biases in simulating tropical variability. Compared to its predecessors, the model shows a much stronger signal for the Madden‐Julian Oscillation, Kelvin waves, mixed Rossby‐gravity waves, and eastward inertia‐gravity waves. Aerosol radiative forcing has been considerably reduced and is now better aligned with community best estimates, leading to significantly improved skill in simulating historical temperature records. Its simulated mean‐state climate is largely comparable to E3SMv2, but with some notable degradation in shortwave cloud radiative effect, precipitable water, and surface wind stress, which will be addressed in future updates.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

NEPATEC v2.0: Standardized Metadata and Text Corpus of National Environmental Policy Act Documents

The National Environmental Policy Act of 1969, as amended (NEPA), is a major environmental law in the United States, requiring Federal agencies to consider and document potential environmental impacts before deciding on a proposed action. Modernization of NEPA and permitting processes faces significant challenges due to the lack of standardized formats and interoperable systems for organizing and sharing NEPA-related information across agencies. Much of the information gathered during NEPA reviews is written into documents such as categorical exclusions, environmental assessments, and environmental impact statements, then filed in predominately independent agency file stores that may or may not be publicly accessible. The application of metadata and data standards, such as those recommended by the Council on Environmental Quality (CEQ), to NEPA documents offers a shared vocabulary and structure for key entities like projects, processes, and documents that can streamline information exchange and enhance collaboration across systems. In this work, we publicly release NEPATEC2.0, an expanded corpus of NEPA documents with associated metadata. NEPATEC2.0 encompasses approximately 120,000 documents from 60,000 projects prepared by more than 60 different agencies. Modeled to align with CEQ metadata standards, NEPATEC2.0 promotes consistency in environmental reviews and supports the ongoing effort to modernize permitting technologies by facilitating more transparent, efficient, and data-driven decision-making. Importantly, NEPATEC2.0 demonstrates the possibilities and limitations of large language model-based prompting to extract information from NEPA documents at scale.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Computationally efficient models for aqueous organic redox flow batteries

The rising usage of intermittent energy has garnered the need for large scale energy storage systems. Redox flow batteries (RFB) based energy storage system shows promising potential. Numerical simulations and machine learning approaches have been widely used to study RFB performance. The development of autonomous material discovery framework and digital twin of energy storage system usually needs to query cell performance through fast response models. In this study, two computationally efficient models are introduced: a physics-based analytical flow battery model (EZBattery), and a machine learning operator model (Deep Operator Network, denoted by DeepONet). Both models can provide cell performance near instantly, and prediction accuracy was systematically examined on an application of evaluating the performances of a 780 cm 2 aqueous organic redox flow battery (AORFB), using potential anolyte candidates in dihydroxyphenazine (DHP)-based family of organic materials. A validated computationally expansive 3-dimensional multi-physics finite element model by COMSOL was used as the ground truth and provided the training data set for the DeepONet. 1280 samples were generated with 10 properties to mimic the different possible anolyte candidates, and the cell performances were evaluated under 10 different combined operating conditions. The accuracy comparisons for the two computationally efficient models show that both models can provide comparable accuracy in predicting cell charging/discharging voltage curves. DeepONet can provide slightly higher overall accuracy than EZBattery with faster calculation speed, but highly relies on the training dataset. EZBattery does not need a training dataset and can provide interpretable physics-based explanations of the results, while being more flexible to adjust to adapt any different cell designs, flow battery architectures, and electrolyte materials.

Analytical model↗
DOE OSTI2025

A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical Qubits

The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource requirements for simulating quantum systems, quantum chemistry has long been recognized as a natural candidate for quantum computation. This perspective focuses on identifying scientifically meaningful use cases where early fault-tolerant quantum computers, which are considered to be equipped with approximately 25-100 logical qubits, could deliver tangible impact. While recent advances in classical computing have pushed the boundaries of tractable simulations to unprecedented scales, this logical-qubit regime represents the first window where quantum devices can pursue qualitatively distinct strategies, such as polynomial-scaling phase estimation, direct simulation of quantum dynamics, and active-space embedding, that remain challenging for classical solvers, such as multireference charge-transfer and conical-intersection states central to photochemistry and materials design. We highlight near-term opportunities in algorithm and software design, discuss representative chemical problems suited for quantum acceleration, and propose strategic roadmaps and collaborative pathways for advancing practical quantum utility in quantum chemistry.

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

Transition Zones at the Changing Coastal Terrestrial‐Aquatic Interface

Coastal soils are a significant but highly uncertain component of global biogeochemical cycles. These systems experience spatial and temporal variability in biogeochemical processes, driven by marsh‐to‐upland gradients and hydrological fluctuations. These fluctuations make it difficult to understand and predict biogeochemical processes in these highly dynamic systems. We studied coastal soil biogeochemistry and its variability (a) at regional scales and (b) across transects from upland forest to marsh, in two contrasting regions—Lake Erie, a freshwater lacustrine system, and Chesapeake Bay, a saltwater estuarine system. Salinity‐related analytes were a key source of variability in soil biogeochemistry, not just in the saltwater system, but surprisingly, also in the freshwater system. We had hypothesized linear trends in biogeochemical parameters along the TAI—however, contrary to expectations, transition soils were not consistently intermediate between upland and marsh endmembers; the non‐monotonic trends of C, P, Fe along our transects suggest that these do not behave as expected and may be difficult to model and predict—thus these are key analytes to study in our regions. Rapidly changing soil factors across coastal gradients (e.g., Ca, K, CEC, and TS) may act as precursors to ecosystem shifts. Our comprehensive soil characterization represents a snapshot of a single timepoint of surface soils and provides essential data for mechanistic modeling of ecosystem dynamics across coastal transects.

Patel, Kaizad F. [Pacific Northwest National Labor↗
DOE OSTI2025

Radiative impact of record-breaking wildfires from integrated ground-based data

The radiative effects of wildfires have been traditionally estimated by models using radiative transfer calculations. Assessment of model-predicted radiative effects commonly involves information on observation-based aerosol optical properties. However, lack or incompleteness of this information for dense plumes generated by intense wildfires reduces substantially the applicability of this assessment. Here we introduce a novel method that provides additional observational constraints for such assessments using widely available ground-based measurements of shortwave and spectrally resolved irradiances and aerosol optical depth (AOD) in the visible and near-infrared spectral ranges. We apply our method to quantify the radiative impact of the record-breaking wildfires that occurred in the Western US in September 2020. For our quantification we use integrated ground-based data collected at the Atmospheric Measurements Laboratory in Richland, Washington, USA with a location frequently downwind of wildfires in the Western US. We demonstrate that remarkably dense plumes generated by these wildfires strongly reduced the solar surface irradiance (up to 70% or 450 Wm -2 for total shortwave flux) and almost completely masked the sun from view due to extremely large AOD (above 10 at 500 nm wavelength). We also demonstrate that the plume-induced radiative impact is comparable in magnitude with those produced by a violent volcano eruption occurred in the Western US in 1980 and continental cumuli.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Controlling Host Responses to Infection

Pathogen invasion of host cells causes a myriad of functional changes including alterations of chromatin accessibility often limiting defense responses, shunting of cellular resources to centers of viral replication, and rearrangement of intracellular membranes to facilitate genome reproduction and progeny release. Systems biology approaches provide global snapshots of pathogen induced changes following infection and provide a variety of tools to begin to define how cellular homeostasis is disrupted, but improvements on these tools are required to determine how cellular functions are altered post infection. Chromatin accessibility techniques, biochemical assays to assess the activity of epigenetic enzymes, scalable sample collection platforms, and activity-based probes were used to characterize how human respiratory viruses modify host responses in infected human lungs over time. These studies enhanced our knowledge of how pathogens usurp the host environment during infection and identify additional targets for future evaluations of medical countermeasures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Spectroscopic Online Monitoring: Using a Multi-Track Visible Spectrometer to Facilitate a Mass Balance Study in a Simulated TALSPEAK Process

Nuclear energy is a promising low-carbon energy candidate to meet the increased demand for green energy, where the integration of fuel recycling can have significant benefits for material usage and waste reduction. Utilizing in situ monitoring tools can provide ample opportunities to better control and safeguard nuclear material recycle processes while also offering knowledge and insight into real-time solution properties. The simultaneous measurement of analytical targets in multiple process locations can enable real-time mass balance and material accountancy calculations. This is demonstrated here with a mass balance study of Nd 3+ on countercurrent aqueous/organic metal extraction within a single centrifugal contactor. The Nd 3+ concentration was simultaneously monitored at the inlets and outlets of both aqueous and organic phases using a visible absorbance detector that allowed for the simultaneous measurement of up to six locations. The Nd 3+ concentration was calculated by using chemical data science algorithms, where model training sets were collected on a single track of the detector. The discussion includes addressing the challenges of using a model collected on a single track and applying it as a model across the other tracks on the detector. Each track of the detector corresponds to one measurement location on the contactor. The difference in the integrated moles of Nd 3+ between the inlet and outlet at the end of the experiment was near zero, indicating that the mass balance of this experiment was maintained. Overall, the online spectroscopic monitoring was able to follow changing solution conditions and accurately measure the concentration of Nd 3+ in different locations within the contactor system.

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

Integration and Validation of Multi-Layer Mitigation Strategies for Cyber Physical Systems Resilience (RD2C Capstone I Project) (Technical Report)

This project demonstrated the effectiveness of RD2C-developed, resilience-driven control strategies on high-fidelity system models with high penetrations of inverter-based resources, under the impacts of unexpected natural events and cyber-physical attacks. Controller performance and overall system resilience were quantified using data from a comprehensive suite of scenarios, and provided a clear understanding on how to operate and deploy these mitigation strategies.

42 ENGINEERING↗
DOE OSTI2025

Achieving Electrode Smoothing by Controlling the Nucleation Phase of Metal Deposition Through Polymer‐Substrate Binding

Polymer additives [like polyethylene oxide (PEO)] are widely used for smooth electrode deposition in aqueous zinc and many other battery systems. However, the precise mechanism by which they regulate morphology and suppress dendrite formation remains unclear. In this study, the knowledge gap is addressed by using in situ electrochemical atomic force microscopy to directly observe the interfacial evolution during Zn electrodeposition and polymer adsorption on Cu substrates in the presence of varying concentrations of ZnSO 4 and PEO. Contrary to previous literature assumptions, which emphasize the binding to the growing Zn crystal surfaces or Zn 2+ ions, the results demonstrate that PEO smooths Zn films by promoting nucleation of (002)-oriented Zn platelets through interactions with the Cu substrate. Density functional theory simulations support this finding by showing that PEO adsorption on Cu modifies the interfacial energy of Zn/Cu/electrolyte interfaces, favoring the stabilization of Zn (002) on the Cu substrate, as well as confines Zn electrodeposition to a narrow near-surface region. In conclusion, these findings elucidate a novel design principle for electrode smoothing, emphasizing the importance of substrate selection paired with polymer additives that exhibit an attractive interaction with the substrate but minimal interaction with growing crystals, offering a mechanistic perspective for improved battery performance.

Electrodeposition↗
DOE OSTI2025

Designing Moderately‐Solvating Electrolytes for High‐Performance Lithium–Sulfur Batteries

New electrolytes are critical for high‐energy lithium (Li)–sulfur (S) batteries (LSBs) to ensure their stability against Li metal anode and polysulfides (PSs) shuttling which hinder the large‐scale application of LSBs. In this study, the design principle of moderately solvating electrolytes (MSEs) for LSBs is demonstrated by using a multiple‐solvent system comprising of a highly solvating solvent, a weakly solvating solvent, and a non‐solvating solvent to create a well‐balanced electrolyte system. This resulting electrolyte significantly improves the cycle life of LSBs, achieving 300 cycles, which is twice as long as that of similar cells with the conventional electrolyte and it also ensures stable calendar life for at least seven months. The optimal MSE forms robust passivation layers enhancing the structural integrity of both S and Li metal electrodes after cycling. These virtues effectively hinder parasitic side reactions and self‐discharge behavior of LSBs. This electrolyte design principle is versatile and can be applied to other battery chemistries, providing a potential path toward the development of a more efficient and stable battery system. By addressing key challenges such as the instability of electrodes and shuttling of polysulfides, this electrolyte approach offers promising solutions for advancing LSB technology.

25 ENERGY STORAGE↗
DOE OSTI2025

Boosting Hydrogenation of CO 2 Using Cationic Cu Atomically Dispersed on 2D γ‐Al 2 O 3 Nanosheets

The continuous development of novel catalytic approaches is crucial for advancing efficient CO 2 hydrogenation processes. Drawing inspiration from single-atom catalysis and 2D materials, we designed a new 2D single-atom catalyst with excellent thermal stability by thermally treating Cu-adsorbed γ-AlOOH nanosheets, which yielded a Cu/γ-Al 2 O 3 catalyst with high activity in the hydrogenation of CO 2 -yielding methanol (CH 3 OH), dimethyl ether (DME), and CO as products. The active Cu sites are monodispersed and highly stable due to their cationic oxidation state and their substitution for pentacoordinated aluminum (Al P ) sites on particle surfaces. This study demonstrates an efficient approach for achieving a high CO 2 hydrogenation rate (30.45 mol mol −1 h −1 ) using a catalyst system that lacks metallic Cu centers, traditionally considered essential for H₂ dissociation, and employs what was previously thought to be an inert metal oxide (γ-Al 2 O 3 ) for CO and CH 3 OH production. Ongoing mechanistic studies aim to elucidate the synergy between cationic Cu single atoms and γ-Al 2 O 3 , a Lewis acid support, in facilitating hydrogen (H 2 ) activation and methanol formation.

2D catalyst↗
DOE OSTI2025

The real-time data processing and acquisition system for Project 8 Phase II

In Phase II of the Project 8 neutrino mass experiment, electrons from the decays of tritium or 83m Kr are detected via their ≈26 GHz cyclotron radiation while contained within a circular waveguide. The signal from a given electron is characterized as a brief chirp, lasting ≲10 ms and changing in frequency by ≲1 MHz/ms. To detect these signals, the Project 8 collaboration developed a Data Acquisition (DAQ) system tailored to the signal properties. The DAQ is responsible for simultaneously selecting up to three 100 MHz-wide frequency windows to study, detect, and trigger on likely signals from different electron kinetic energies, and for writing the relevant data to disk. Finally, we describe the Phase II DAQ system in detail and address how the system was used for data-taking operations.

Data acquisition↗