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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 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Effect of temperature on the hydration of Portland cement blended with siliceous fly ash

The effect of temperature on the hydration of Portland cement pastes blended with 50 wt.% of siliceous fly ash is investigated within a temperature range of 7 to 80 °C. The elevation of temperature accelerates both the hydration of OPC and fly ash. Due to the enhanced pozzolanic reaction of the fly ash, the change of the composition of the C–S–H and the pore solution towards lower Ca and higher Al and Si concentrations is shifted towards earlier hydration times. Above 50 °C, the reaction of fly ash also contributes to the formation of siliceous hydrogarnet. At 80 °C, ettringite and AFm are destabilised and the released sulphate is partially incorporated into the C–S–H. The observed changes of the phase assemblage in dependence of the temperature are confirmed by thermodynamic modelling. The increasingly heterogeneous microstructure at elevated temperatures shows an increased density of the C–S–H and a higher coarse porosity. -- Highlights: •The reaction of quartz powder at 80 °C strongly enhances the compressive strength. •Almost no strength increase of fly ash blended OPC at 80 °C was found after 2 days. •Siliceous hydrogarnet is formed upon the reaction of fly ash at high temperatures. •Temperature dependent change of the system was simulated by thermodynamic modelling. •Destabilisation of ettringite above 50 °C correlates with sulphate content of C–S–H.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Behaviour related flight speeds of Sandwich Terns and their implications for wind farm collision rate modelling and impact assessment

Highlights: • Flight speeds of Sandwich Terns vary with behavioural states. • Flight speed is a vital part of wind turbine collision rate models (CRM) for birds. • The variation in flight speed has major consequences for CRM output. • CRM output is vital for adequate Environmental Impact Assessments. - Abstract: Accurate quantification of flight speeds is a prerequisite to accurately predict the numbers of collision victims of proposed wind farms using collision rate models that are a vital part of Environmental Impact Assessments. We used GPS-loggers on Sandwich Terns to collect novel data on instantaneous flight speeds during foraging trips, separated for different behavioural stages, and applied these estimates in a widely used collision rate model. Average flight speed during a foraging trip corrected for individual variation and flight type was 36.9 ± 12.3 SD km h{sup −1} and flight speed was highest during inbound commuting (44.4 ± 12.0 km h{sup −1}) and lowest during foraging (29.9 ± 10.7 km h{sup −1}). Our results show significant differences in flight speeds of Sandwich Terns between behaviour stages during foraging trips, which resulted in divergent estimates of collision victims due to wind turbines depending on the function of the area in which wind farms are proposed. Since these conclusions are likely to hold for many other bird species, we conclude that behaviour of birds in a proposed wind farm is a factor to take into account when modelling collision rates as part of the Environmental Impact Assessment.

17 WIND ENERGY↗
DOE OSTI2023

The influence of permeability anisotropy in the upper ocean crust on advective heat transport by a ridge-flank hydrothermal system

Here, in this study, we highlight the importance of permeability anisotropy on the hydrogeological regime of a ridge-flank hydrothermal system. Our study site, North Pond, is a marine sediment pond on ~8 Ma seafloor in the North Atlantic, and represents a low-temperature, end-member ridge-flank hydrothermal system. Previous simulations of North Pond elucidated long-standing hypotheses concerning hydrothermal fluid and heat transport in the upper volcanic crust but failed to fully explain observed patterns of seafloor heat flux in this area. Here we use variography, a geostatistical method, to quantify relations between seafloor heat-flux measurements, and coupled numerical simulations of fluid and heat flow to simulate the hydrogeologic regime. Directional variography shows that heat-flux observations are correlated along-strike of the regional crustal fabric. Three-dimensional simulations that include permeability anisotropy are able to replicate seafloor heat-flux patterns across North Pond. The simulations that result in the best match to thermal data incorporate permeability anisotropy in the horizontal plane. We find that the feedback between permeability anisotropy and the asymmetric geometry of North Pond combine to promote advective removal of heat and mass within the crustal aquifer. These findings suggest that permeability anisotropy in the oceanic crust may influence ridge-flank hydrothermal circulation more broadly.

58 GEOSCIENCES↗
DOE OSTI2014

Towards quantifying the reaction network around the sulfate–methane-transition-zone in the Ulleung Basin, East Sea, with a kinetic modeling approach

We present a kinetic model based upon pore water data collected from eight sites drilled during the second Ulleung Basin gas hydrate drilling expedition (UBGH2) in 2010. Three sites were drilled at locations where acoustic chimneys were identified in seismic data, and the rest were drilled on non-chimney (i.e. background) environments. Our model, coupled a comprehensive compositional and isotopic data set, is used to illustrate the different biogeochemical processes at play in those two environments, in terms of reactions around the sulfate-methane-transition-zone (SMTZ). Organic matter decomposition is an important process for production of methane, dissolved inorganic carbon (DIC) and consumption of sulfate in the non-chimney sites, whereas anaerobic oxidation of methane (AOM) dominates both carbon and sulfur cycles in the chimney environment. Different sources of methane mediate AOM in the two settings. Internally produced methane through CO₂ reduction (CR) and methanogenesis fuels AOM in the non-chimney sites, whereas AOM is sustained by methane from external sources in the chimney sites. We also simulate the system evolution from non-chimney to chimney conditions by increasing the bottom methane supply to a non-chimney setting. We show that the higher CH₄ flux leads to a higher microbial activity of AOM, and more organic matter decomposition through methanogenesis. A higher methanogenesis rate and a smaller CR contribution relative to AOM in the chimney sites is responsible for the isotopically light DIC and heavy methane in this environment, relative to the non-chimney sites.

58 GEOSCIENCES↗
DOE OSTI2013

A Biodistribution and Toxicity Study of Cobalt Dichloride-N-Acetyl Cysteine in an Implantable MRI Marker for Prostate Cancer Treatment

Purpose: C4, a cobalt dichloride-N-acetyl cysteine complex, is being developed as a positive-signal magnetic resonance imaging (MRI) marker to localize implanted radioactive seeds in prostate brachytherapy. We evaluated the toxicity and biodistribution of C4 in rats with the goal of simulating the systemic effects of potential leakage from C4 MRI markers within the prostate. Methods and Materials: 9-μL doses (equivalent to leakage from 120 markers in a human) of control solution (0.9% sodium chloride), 1% (proposed for clinical use), and 10% C4 solution were injected into the prostates of male Sprague-Dawley rats via laparotomy. Organ toxicity and cobalt disposition in plasma, tissues, feces, and urine were evaluated. Results: No C4-related morbidity or mortality was observed in the biodistribution arm (60 rats). Biodistribution was measurable after 10% C4 injection: cobalt was cleared rapidly from periprostatic tissue; mean concentrations in prostate were 163 μg/g and 268 μg/g at 5 and 30 minutes but were undetectable by 60 minutes. Expected dual renal-hepatic elimination was observed, with percentages of injected dose recovered in tissues of 39.0 ± 5.6% (liver), >11.8 ± 6.5% (prostate), and >5.3 ± 0.9% (kidney), with low plasma concentrations detected up to 1 hour (1.40 μg/mL at 5-60 minutes). Excretion in urine was 13.1 ± 4.6%, with 3.1 ± 0.54% recovered in feces by 24 hours. In the toxicity arm, 3 animals died in the control group and 1 each in the 1% and 10% groups from surgical or anesthesia-related complications; all others survived to scheduled termination at 14 days. No C4-related adverse clinical signs or organ toxicity were observed. Conclusion: C4-related toxicity was not observed at exposures at least 10-fold the exposure proposed for use in humans. These data demonstrating lack of systemic toxicity with dual routes of elimination in the event of in situ rupture suggest that C4 warrants further investigation as an MRI marker for prostate brachytherapy.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Widmannstätten laths in Ti48Al2Cr2Nb alloy by undercooled solidification

Widmannstätten laths in Ti48Al2Cr2Nb alloy were obtained by containerless electromagnetic levitation during undercooled solidification rather than heat treatments in most cases. The nucleation of γ{sub Widmannstätten} is confirmed by the thermal history of the second recalescence behaviour. High dislocation density, stacking faults and dislocation slip are observed by transmission electron microscopy. By quantitative analysis of the transformation energy, the driving force for γ{sub Widmannstätten} in the solid state phase transformation is calculated, compared with that of heat treatments. Meanwhile, the proper undercoolings (ΔT = 257–300 K), post-solidification cooling rates (11.1–29.1 K/s), the fine lamellar colony sizes (306–467 μm) and proper undercoolings in the solid state phase transformation are in favour of promoting the formation of Widmannstätten laths at moderate undercoolings. - Graphical abstract: Display Omitted - Highlights: • Widmannstätten laths were observed in undercooled TiAl alloy. • The influencing factors were discussed in undercooled TiAl alloy. • An analysis of the nucleation of γ{sub Widmannstätten} is carried out.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Matlab implementation of a novel semi-structured kinetic model for methanotroph-photoautotroph cocultures

This paper presents the MatLab implementation details of a novel semi-structured kinetic model for methanotroph-photoautotroph cocultures. This includes the parameterization of the modeling equations, and the initialization of the simulation based on experimental conditions. More importantly, it provides details on how the differential equations governing mass balances in both gas and liquid phases are integrated together to simulate the system dynamics over time. The semi-structured kinetic model for methanotroph-photoautotroph coculture is validated using a wide range of experimental conditions. The model: Accurate predicts both the coculture growth in liquid phase and the gas composition changes in head space over time; Explicitly models the exchange of in situ produced O 2 and CO 2 within the coculture; Considers the self-shading effect on the growth of photoautotroph.

42 ENGINEERING↗
DOE OSTI2024

Nuclear safety Enhanced: A Deep dive into current and future RAVEN applications

As the horizon of nuclear energy expands with the advent of small modular reactors, IV generation reactors, and fusion reactors, there is a growing perspective that the licensing process could benefit from a more comprehensive approach. Moving beyond traditional deterministic and PRA analysis might pave the way for a novel safety analysis paradigm propelled by the increasing computational power at our disposal. This paper explores different methodologies that can improve the outcomes of nuclear safety analysis. These range from uncertainty quantification techniques, aimed at enhancing the precision of safety margins, to deploying dynamic event trees by driving system code simulations, capturing the potential evolutions of severe accidents. These methodologies introduce innovative dimensions to safety analysis, considering the consequences of postulated events and the dynamics of accident sequences. However, they also bring forth challenges, especially in managing the complexity and sheer volume of potential scenarios. The paper touches upon some strategies to counter these challenges, emphasizing the importance of adaptability and continuous evolution in the face of emerging nuclear safety concerns. Additionally, the paper sheds light on the need for advanced tools to apply these methodologies. Among these tools is RAVEN, an open-source software designed for parametric and probabilistic analyses. Its core components, including distribution, sampler, and reduced order model, enable various applications, from risk assessment and mitigation to dynamic learning and plant control logic simulations.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Thermalization of nuclear matter in heavy-ion collisions at Fermi energies

We analyze the time evolution of the kinetic properties of nuclear matter produced in heavy-ion collisions at Fermi energies. The collision system is simulated using Constrained Molecular Dynamics (CoMD) transport calculations whose output is the isospin, position, and momentum of the nucleons. Focusing on central 35 A·MeV 40 Ca+ 40 Ca collisions we utilize this information to extract localized momentum distributions in volume elements of 8 fm 3 and time steps of 5 fm/$c$. We then parameterize the single-particle momentum distributions with thermally motivated fit functions in the local rest frame of each cell. While the transverse-momentum distributions are well reproduced by thermal ones, the longitudinal ones carry a marked imprint of the initial nuclear motion which we capture by introducing a centroid motion into our fit functions. In particular, we find that Fermi distributions yield significantly better fits than Boltzmann ones, a consequence of the Pauli blocking implemented in CoMD. From the fits we extract the time dependence of the thermodynamic and collective properties of the excited nuclear medium. We find that the transverse temperature gradually rises to about 6 MeV, which is accompanied by a dissipation of the initial centroid motion of the incoming nuclei which vanishes at about 100 fm/c after initial impact. In conclusion, we are therefore able to track the transition of beam energy into random kinetic energy for nucleons, suggesting a three-dimensional equilibration of energy in the late stages of the collision.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Scalable self attraction and loading calculations for unstructured ocean tide models

Self attraction and earth-loading effects are important for accurately modeling global tides. A common approach of handling this forcing is to expand mass anomalies into spherical harmonics, which are scaled by load Love numbers to account for elastic earth deformation. We investigate two different approaches to perform these calculations for ocean models that employ unstructured meshes and distributed memory parallelization. The first approach leverages a highly efficient spherical harmonics library, but requires all-to-one and one-to-all communications and interpolation operations between the unstructured and a structured mesh. This approach is compared to a parallel algorithm that computes the spherical harmonic transformations directly on the unstructured mesh with an all-reduce communication. Here, our results show that although the unstructured mesh calculations are more expensive, the scalability of the unstructured mesh approach allows for more efficient spherical harmonics transforms for high-resolution meshes and large processor counts. This methodology enables the efficient inclusion of tidal dynamics large-scale Earth system model simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Bio-inspired bistable piezoelectric energy harvester for powering animal telemetry tags: Conceptual design and preliminary experimental validation

Here, this paper presents the conceptual design, preliminary experimental validation, and performance evaluation of a novel bio-inspired bi-stable piezoelectric energy harvester for self-powered animal telemetry tags. The overall conceptual design, which includes a bio-inspired attachment and a bi-stable piezoelectric energy harvester, is introduced firstly with a specific application example of marine fish tracking. The self-powered telemetry tag can be externally deployed on fish (dorsal fin) to monitor fish habitats, population, and underwater environment. Inspired by the Venus flytrap's rapid shape transition, a bi-stable piezoelectric energy harvester is developed to scavenge energy from fish maneuvering and the surrounding fluid flow for a sustainable power supply. The bistability of the harvester is characterized by the measured force-displacement curve and double potential wells. A bluff body is integrated to the free end of the bistable piezoelectric energy harvester to enhance the structure-fluid interaction for the large-amplitude snap-through vibrations and higher voltage output. Controlled laboratory experiments are conducted in a water tank on the bio-inspired bi-stable piezoelectric energy harvester using a servo motor system to simulate fish swing motion at various conditions to evaluate the power generation performance. The preliminary underwater experimental results demonstrated that the proposed bio-inspired bi-stable piezoelectric energy harvester could effectively convert fish swing motions into electricity. The device collected 17.25 mJ of energy over 130 s under a peak-to-peak swing angle of 30° at 1.5 Hz in the capacitor charging experiments.

Animal tracking↗
DOE OSTI2023

Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics

When molecules are coupled to an optical cavity, new light–matter hybrid states, so-called polaritons, are formed due to quantum light–matter interactions. With the experimental demonstrations of modifying chemical reactivities by forming polaritons under strong light–matter interactions, theorists have been encouraged to develop new methods to simulate these systems and discover new strategies to tune and control reactions. This review summarizes some of these exciting theoretical advances in polariton chemistry, in methods ranging from the fundamental framework to computational techniques and applications spanning from photochemistry to vibrational strong coupling. Even though the theory of quantum light–matter interactions goes back to the midtwentieth century, the gaps in the knowledge of molecular quantum electrodynamics (QED) have only recently been filled. We review recent advances made in resolving gauge ambiguities, the correct form of different QED Hamiltonians under different gauges, and their connections to various quantum optics models. Then, we review recently developed ab initio QED approaches which can accurately describe polariton states in a realistic molecule–cavity hybrid system. We then discuss applications using these method advancements. We review advancements in polariton photochemistry where the cavity is made resonant to electronic transitions to control molecular nonadiabatic excited state dynamics and enable new photochemical reactivities. When the cavity resonance is tuned to the molecular vibrations instead, ground-state chemical reaction modifications have been demonstrated experimentally, though its mechanistic principle remains unclear. We present some recent theoretical progress in resolving this mystery. Finally, we review the recent advances in understanding the collective coupling regime between light and matter, where many molecules can collectively couple to a single cavity mode or many cavity modes. We also lay out the current challenges in theory to explain the observed experimental results. We hope that this review will serve as a useful document for anyone who wants to become familiar with the context of polariton chemistry and molecular cavity QED and thus significantly benefit the entire community.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand Docking

A critical step in structure-based drug discovery is predicting whether and how a candidate molecule binds to a model of a therapeutic target. However, substantial protein side chain movements prevent current screening methods, such as docking, from accurately predicting the ligand conformations and require expensive refinements to produce viable candidates. Here, we present the development of a high-throughput and flexible ligand pose refinement workflow, called “tinyIFD”. The main features of the workflow include the use of specialized high-throughput, small-system MD simulation code mdgx.cuda and an actively learning model zoo approach. We show the application of this workflow on a large test set of diverse protein targets, achieving 66% and 76% success rates for finding a crystal-like pose within the top-2 and top-5 poses, respectively. We also applied this workflow to the SARS-CoV-2 main protease (M pro ) inhibitors, where we demonstrate the benefit of the active learning aspect in this workflow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti 3 C 2 MXenes

Protons display a high chemical activity and strongly affect the charge storage capability in confined interlayer spaces of two-dimensional (2D) materials. As such, an accurate representation of proton dynamics under confinement is important for understanding and predicting charge storage dynamics in these materials. While often ignored in atomistic-scale simulations, nuclear quantum effects (NQEs), e.g., tunneling, can be significant under confinement even at room temperature. Here, using the thermostatted ring polymer molecular dynamics implementation of path integral molecular dynamics (PIMD) in conjunction with the ReaxFF force field, density functional tight binding (DFTB), and NequIP neural network potential simulations, we investigate the role of NQEs on proton and water transport in bulk water and aqueous electrolytes under confinement in Ti 3 C 2 MXenes. Although overall NQEs are relatively small, especially in bulk, we find that they can alter both quantitative values and qualitative trends on both proton transport and water self-diffusion under confinement relative to classical MD predictions. Therefore, our results suggest the need for NQEs to be considered to simulate aqueous systems under confinement for both qualitative and quantitative accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗