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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Utilization of Carbon Supply Chain Wastes and Byproducts to Manufacture Graphite for Energy Storage Applications

This project explored how coal and waste coal can be transformed into high-value graphite used in batteries for electric vehicles and power grids. A manufacturing technique that converts coal into carbon foam and subsequently graphite was developed and refined to improve the thermal and mechanical properties of the resulting materials. Cost-effectiveness and environmental impacts were also evaluated. Coal-derived graphite, especially when processed at high temperatures, was shown to perform comparably to commercial graphite in battery tests. Advanced computer simulations were used to model battery behavior and predict long-term performance, demonstrating that coal-based graphite has the potential to support electric vehicle deployment while reducing reliance on imported materials. This work offers a promising pathway for cleaner energy storage solutions and creates economic opportunities for coal-reliant communities by generating new uses for mining byproducts.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Aerodynamic Characterization of 3D Scanned Wind Turbine Blades Using Experimental and Computational Methods

This study presents an aerodynamic characterization of 3D scanned wind turbine blades using both experimental and computational methods. The research was conducted by Gulf Wind Technology and Sandia National Laboratories. The primary objective was to investigate the aerodynamic impacts of leading-edge manufacturing defects on wind turbine blades. The study utilized the Stratasys NEO 800 3D Printer for high-precision manufacturing and the GWT Accelerator Wind Tunnel for experimental testing. Computational simulations were performed using COMSOL Multiphysics to model the wind tunnel and analyze flow characteristics and OpenFOAM to study the aerodynamic impacts of leading-edge defects. OpenFAST was used to estimate how these defects can lead to revenue losses for wind farm operators as high as 6%. The results demonstrated significant aerodynamic performance variations due to defects, with detailed analysis provided through wind tunnel and CFD data. The findings contribute to the understanding of defect impacts on wind turbine blade performance and offer insights for future design improvements.

17 WIND ENERGY↗
DOE OSTI2025

Strong Correlation DMRG and DFT

This project developed new ways to improve computer simulations of materials where electrons interact strongly with each other, a challenge for today’s most widely used method, density functional theory (DFT). We used an exact numerical method, the density matrix renormalization group (DMRG), to create highly accurate reference results for simple model systems, and used these to test DFT, prove when it will converge, and even train machine-learned functionals. We also invented new kinds of localized basis functions (“gausslets” and “multi-sliced gausslets”) and a “sliced-basis” approach that make high-accuracy simulations faster and more practical. These methods were applied to extended hydrogen systems, enabling the direct derivation of accurate low-energy models from first-principles calculations. We also introduced a new formalism, Conditional-Probability DFT, which could bypass traditional approximations. The tools and results from this work, including open-source software releases, will help scientists design and understand complex quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Solar Spectrum Conversion for an Algae Bioreactor (CRADA Final Report)

This project focused on developing advanced optical coatings to improve solar energy utilization. The research aimed to create lanthanide-doped upconversion nanoparticles (UCNPs) capable of capturing unused near-infrared (NIR) light from the sun and converting it into visible light (blue and red photons) that can be used for photosynthesis. The primary goal was to identify, synthesize, and integrate highly efficient UCNPs into a transparent thin-film device. Through a comprehensive workflow involving computer simulations, high-throughput robotic synthesis, and detailed optical characterization, the project successfully developed a high-performance material. The key technical achievement was the creation of a core-shell UCNP (NaYF₄:20%Yb³⁺, 2%Er³⁺ coated with a 10 nm NaYF₄ shell) that demonstrated a quantum yield of 3.2% for converting 980 nm NIR light into visible light. Transparent thin films fabricated from these nanoparticles showed excellent optical properties, confirming their potential for practical applications. This research adds to the scientific understanding of energy transfer in lanthanide materials and demonstrates a technically effective method for creating efficient light-converting coatings. The primary benefit to the public lies in the potential for these coatings to enhance the efficiency of solar-driven processes, such as boosting the growth of algae in photobioreactors for biofuel production.

14 SOLAR ENERGY↗
DOE OSTI2026

Aviation Fuel Characterization at Operationally Relevant Conditions

To accelerate approval and potentially expand the allowable property range for aviation fuels, we are using high performance computing simulations to reveal fuel property effects on aviation combustor performance. These simulations are supported by fuel property measurements over temperatures and pressures that the fuel experiences in an aircraft engine and by validated chemical kinetics models for SAF combustion. Here we report density, viscosity, and surface tension results for conventional jet fuel and multiple synthetic fuels from -30 degrees Celsius to 200 degrees Celsius (-40 degrees Celsius for viscosity) and 1 atm to 70 atm including an assessment of method repeatability. Properties of surrogate mixtures are also investigated. Distillation, ICN, LHV, flashpoint, and Cp are also reported, and data are being used to develop models to predict fuel properties from composition (GCxGC).

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Williston Basin Resource Study for Commercial-Scale Subsurface Hydrogen Storage

This closeout presentation summarizes a Department of Energy–funded study that evaluated whether large amounts of hydrogen can be safely stored underground in the North Dakota portion of the Williston Basin. The project combined lab testing, computer simulations, and basin‑wide analysis to assess saline formations, depleted oil and gas reservoirs, and salt formations for hydrogen storage capacity, recovery, and risks. Results show that underground hydrogen storage is technically feasible across multiple formation types, with depleted oil and gas reservoirs offering higher recovery and saline formations providing large long‑term storage potential. The study also identifies key challenges—such as wellbore material durability and gas purity management—and recommends pilot projects and further site‑specific studies to support future commercialization.

08 HYDROGEN↗
DOE OSTI2022

The ParFlow Sandtank: An interactive educational tool making invisible groundwater visible

Physical aquifer models are a highly effective teaching tool for hydrology education, however they come with inherent limitations that include the high cost to purchase, the static configuration of the model materials, the time required to visualize hydrogeological phenomena, and the effort to reset and clean them over time. To address these and other limitations, we have developed an interactive computer simulation of a physical aquifer model called the ParFlow Sandtank. In this gamified interface, users run the simulation using a familiar web-app like interface with sliders and buttons while learning real hydrologic concepts. Our user interface allows participants to dive into the world of hydrology, understanding assumptions about model parameters such as hydraulic conductivity, making decisions about inputs to groundwater aquifer systems such as pumping rates, visualizing outputs such as stream flow, transport, and saturation, and exploring various factors that impact real environmental systems such as climate change. The ParFlow Sandtank has already been used in a variety of educational settings with more than 9,000 users per year, and we feel this emerging educational tool can be used broadly in educational environments and can be scaled-up to provide greater accessibility for students and educators. Here we present the capabilities and workflow of the ParFlow Sandtank, two use cases, and additional tools and custom templates that have been developed to support and enhance the reach of the ParFlow Sandtank.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Fundamental physics studies in time domain and multi-messenger astronomy

The era of ime domain and multi-messenger astronomy is not only leading to the development of a much broader set of detectors and instruments for astrophysical observations, but is also providing the means for astronomy to tie directly to cutting-edge studies in physics. In this manner, fundamental physics (theory and experiment) coupled with a strong theoretical understanding of astrophysical phenomena (guided by high-performance computing simulations) can tie directly to the amazing new observations in astronomy. This paper discusses how physics, astrophysical models, and observations can not only help astronomy probe fundamental physics but guide the needs for next-generation astrophysical missions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Effects of Central Cut Width on the Dynamical Characteristics of Box Assembly Structure

An investigation into the Box Assembly with Removable Component (BARC) structure is conducted by utilizing computational simulations and experimental structural testing in order to determine the complex dynamical responses instigated by the central cut of the system. Because the dynamics of the BARC system is complex, this study focuses primarily on analyzing the behavior of the box assembly (BA) system. The investigation explores the dynamics of the BA system by varying the central cut widths, ranging from a cut as wide as 0.5” cut to a 0.25” cut system, as well as a 0.1” cut and a system with no cut at all. Experimental testing is performed on each system including a free vibration test using an impact hammer to excite and identify the dominant frequencies of each structure. This testing is followed by pseudo-random vibration tests and swept sinusoidal excitation tests to determine the nonlinear aspects of these systems, such as the possible existence of nonlinear softening, hardening, and/or damping. The results show that nonlinear softening and nonlinear damping are present in each system. The no-cut system demonstrated the highest peak frequencies throughout all the tests, being the most rigid structure. The 0.25” cut system was shown to have the highest peak frequencies among all the cut systems in both the finite elemenet analysis (FEA) and impact testing. This trend did not continue, though, in the random and harmonic testing, possibly due to the added stiffness of the test setup with the slip table and stinger. The results show the importance of accurately measuring the central cut width and how possible geometric uncertainties change the overall dynamical behaviors of complex systems, such as natural characteristics, nonlinear responses, coupling of modes, and oscillating amplitudes.

Padilla, Christopher (ORCID:000900033446732X)↗
DOE OSTI2020

Pressure-Induced Phase Transformations

The study of phase transitions in solids under high pressure conditions is a very active and vigorous research field. In recent decades, thanks to the development of experimental techniques and computer simulations, a plethora of important discoveries has been made under high-pressure conditions. Many of the achievements accomplished in recent years a affect various research fields, from solid-state physics to chemistry, materials science, and geophysics. They not only contribute to a deeper understanding of solid-sold phase transitions but also to a better understanding of melting under compression.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Intrinsic Defect-Induced Local Semiconducting-to-Metallic Regions Within Monolayer 1T-TiS2 Displayed by First-Principles Calculations and Scanning Tunneling Microscopy

Using density functional theory (DFT) and scanning tunneling microscopy (STM), the intrinsic point defects, formation energy, and electronic structure of 1T-TiS2 were investigated. Defect systems include single-atom vacancies, interstitial and adatom additions, and direct atomic substitution. Using a collective approach for analyzing realistic systems for point defect investigation, we provide a more straightforward comparison to the experimental measurements, reproducing more realistic environmental conditions related to thin film growth. STM images are compared to computationally simulated electron density images to identify specific geometries that result from favorable point defects. DFT suggests that titanium interstitials are the most energetically favorable intrinsic defect, and sulfur vacancies are more likely to form than titanium vacancies within this realistic analysis, which is in agreement with STM data. A pristine, stoichiometric monolayer system is calculated to have a direct band gap of 0.422 eV, which varies based on local point defects. Local semiconducting-to-metallic electronic transitions are predicted to occur based on the presence of Ti interstitials.

Keeney, P. J.↗
DOE OSTI2023

The Dynamic Tunability of Memristor-Based Active Filters

When the memristor was fabricated for the first time, it launched an entirely new field of research. Many of the published papers regarding memristors are primarily theoretical and are based on computer simulations. Some recent papers analyze the memristor’s programming circuits, but to the best of the authors’ knowledge, no memristor has been embedded into a commercial analog circuit. This paper is practically oriented and it is based on the experimental results obtained by measurements on the circuit prototype. We present a solution for automated programming of a commercially available memristor and its implementation in tunable active bandpass filter design. The novelty of this paper is that the active bandpass filter’s central frequency could be programmed during the filter operation, so a pause for memristor state-switching is not required. The experimental results are promising, and open up possibilities for the memristor’s application in analog systems.

42 ENGINEERING↗
DOE OSTI2024

Exploring Mixed Ionic–Electronic-Conducting PVA/PEDOT:PSS Hydrogels as Channel Materials for Organic Electrochemical Transistors

Here, we report the preparation and evaluation of PVA/PEDOT:PSS-conducting hydrogels working as channel materials for OECT applications, focusing on the understanding of their charge transport and transfer properties. Our conducting hydrogels are based on crosslinked PVA with PEDOT:PSS interacting via hydrogen bonding and exhibit an excellent swelling ratio of ~180–200% w/w. Our electrochemical impedance studies indicate that the charge transport and transfer processes at the channel material based on conducting hydrogels are not trivial compared to conducting polymeric films. The most relevant feature is that the ionic transport through the swollen hydrogel is clearly different from the transport through the solution, and the charge transfer and diffusion processes govern the low-frequency regime. In addition, we have performed in operando Raman spectroscopy analyses in the OECT devices supported by first-principle computational simulations corroborating the doping/de-doping processes under different applied gate voltages. The maximum transconductance (gm~1.05 μS) and maximum volumetric capacitance (C*~2.3 F.cm -3 ) values indicate that these conducting hydrogels can be promising candidates as channel materials for OECT devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structure of the Diphtheria Toxin at Acidic pH: Implications for the Conformational Switching of the Translocation Domain

Diphtheria toxin, an exotoxin secreted by Corynebacterium that causes disease in humans by inhibiting protein synthesis, enters the cell via receptor-mediated endocytosis. The subsequent endosomal acidification triggers a series of conformational changes, resulting in the refolding and membrane insertion of the translocation (T-)domain and ultimately leading to the translocation of the catalytic domain into the cytoplasm. Here, we use X-ray crystallography along with circular dichroism and fluorescence spectroscopy to gain insight into the mechanism of the early stages of pH-dependent conformational transition. For the first time, we present the high-resolution structure of the diphtheria toxin at a mildly acidic pH (5–6) and compare it to the structure at neutral pH (7). We demonstrate that neither catalytic nor receptor-binding domains change their structure upon this acidification, while the T-domain undergoes a conformational change that results in the unfolding of the TH2–3 helices. Surprisingly, the TH1 helix maintains its conformation in the crystal of the full-length toxin even at pH 5. This contrasts with the evidence from the new and previously published data, obtained by spectroscopic measurements and molecular dynamics computer simulations, which indicate the refolding of TH1 upon the acidification of the isolated T-domain. The overall results imply that the membrane interactions of the T-domain are critical in ensuring the proper conformational changes required for the preparation of the diphtheria toxin for the cellular entry.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

CT584 Is Not a Protective Vaccine Antigen against Respiratory Chlamydial Challenge in Mice

Background: Chlamydia trachomatis is the most prevalent bacterial sexually transmitted pathogen in humans worldwide. Since chlamydial infection is largely asymptomatic with the potential for serious complications, a preventative vaccine is likely the most viable long-term answer to this public health threat. Cell-free protein synthesis (CFPS) utilizes the cellular protein manufacturing machinery decoupled from the requirement for maintaining cellular viability, offering the potential for flexible, rapid, and decentralized production of recombinant protein vaccine antigens. Methods: Here, we use CFPS to produce the full-length putative chlamydial type three secretion system (T3SS) needle-tip protein, CT584, for evaluation as a vaccine antigen in mouse models. High-speed atomic force microscopy (HS-AFM) (RIBM, Tsukuba, Japan) imaging and computer simulations confirm that CFPS-produced CT584 retains a native-like structure prior to immunization. Female mice were primed with CT584 adjuvanted with CpG-1826 intranasally (i.n.) or CpG-1826 + Montanide ISA 720 intramuscularly (i.m.), followed four weeks later by an i.m. boost before respiratory challenge with 10 4 inclusion forming units (IFU) of Chlamydia muridarum. Results: Immunization with CT584 generated robust antibody responses but weak cell-mediated immunity and failed to protect against i.n. challenge as demonstrated by body weight loss, increased lung weights, and the presence of high numbers of IFUs in the lungs. Conclusion: While CT584 was not a protective vaccine candidate, the speed and flexibility with which CFPS can be used to produce other potential chlamydial antigens make it an attractive technique for antigen production.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Cosmic Reionization On Computers: The Galaxy-Halo Connection between $5 \leq z \leq10$

We explore the connection between the stellar component of galaxies and their host halos during the epoch of reionization (5 ≤ z ≤ 10) using the CROC (Cosmic Reionization on Computers) simulations. We compare simulated galaxies with observations and find that CROC underpredicts the abundance of luminous galaxies when compared to observed UV luminosity functions, and analogously the most massive galaxies when compared to observed stellar mass functions. We can trace the deficit of star formation to high redshifts, where the slope of the star formation rate to stellar mass relation is consistent with observations, but the normalization is systematically low. This results in a star formation rate density and stellar mass density that are systematically offset from observations. However, the less luminous or lower stellar mass objects have luminosities and stellar masses that agree fairly well with observational data. We explore the stellar-to-halo mass ratio (SHMR), a key quantity that is difficult to measure at high redshifts and that models do not consistently predict. In CROC, the SHMR decreases with redshift, a trend opposite to some abundance-matching studies. These discrepancies uncover where future effort should be focused in order to improve the fidelity of modeling cosmic reionization. We also compare the CROC galaxy bias with observational measurements using Lyman-break galaxy samples, finding reasonable consistency.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Cosmic Reionization on Computers: Evolution of the Flux Power Spectrum

We explore the evolution of the flux power spectrum in the Cosmic Reionization On Computers simulations. We find that, contrary to some previous studies, the shape of the flux power spectrum is rather insensitive to the timing of reionization. However, the amplitude of the flux power spectrum does strongly evolve with time, and that evolution is almost perfectly correlated with the timing of reionization. We show how such correlation can be used in a (futuristic) measurement to determine the redshift of overlap of ionized bubbles.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Measuring the Density Fields around Bright Quasars at z ~ 6 with XQR-30 Spectra

Measuring the density of the intergalactic medium using quasar sight lines in the epoch of reionization is challenging due to the saturation of Ly α absorption. Near a luminous quasar, however, the enhanced radiation creates a proximity zone observable in the quasar spectra where the Ly α absorption is not saturated. In this study, we use 10 high-resolution ( R ≳ 10,000) z ~ 6 quasar spectra from the extended XQR-30 sample to measure the density field in the quasar proximity zones. We find a variety of environments within 3 pMpc distance from the quasars. We compare the observed density cumulative distribution function (CDF) with models from the Cosmic Reionization on Computers simulation and find a good agreement between 1.5 and 3 pMpc from the quasar. This region is far away from the quasar hosts and hence approaching the mean density of the universe, which allows us to use the CDF to set constraints on the cosmological parameter σ 8 = 0.6 ± 0.3. The uncertainty is mainly due to the limited number of high-quality quasar sight lines currently available. Utilizing the more than 200 known quasars at z ≳ 6, this method will allow us to tighten the constraint on σ 8 to the percent level in the future. In the region closer to the quasar within 1.5 pMpc, we find that the density is higher than predicted in the simulation by 1.23 ± 0.17, suggesting that the typical host dark matter halo mass of a bright quasar ( M 1450 < -26.5) at z ~ 6 is .

79 ASTRONOMY AND ASTROPHYSICS↗