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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

First steps toward a multiphysics exemplars and benchmarks suite

A workshop report (Keyes et al., 2012) summarizes challenges and opporunities in multiphysics simulations from algorithmic and architectural perspectives, where "algorithmic" includes both mathematical analysis and computational complexity and "architectural" includes both software and hardware environments. The report discusses the significant and still remaining key needs for conducting the mathematical analysis and developing the corresponding flexible software necessary to ensure that coupling schemes are accurate, stable, robust, consistent, and are implemented correctly, as prerequisites for developing predictive multiphysics simulations. Such work is essential for exploiting emerging extreme-scale computing resources for scientific discovery.

Keyes, D. E.↗
DOE OSTI2026

Establishment of a Vertically Integrated Domestic Manufacturing Process for Production of Substrates Needed for Manufacture of Gas Diffusion Layers

In this project, AvCarb, LLC evaluated the baseline performance metrics of commercial carbon veils and their corresponding Gas Diffusion Layers (GDLs) with the goal of establishing an optimized, vertically integrated production system for wet-laid nonwoven substrates used in gas diffusion media for electrochemical energy storage and conversion devices. Mechanical testing and microstructural characterization were conducted and used to develop a multiscale computational model capable of simulating and predicting the performance of GDLs in fuel cells. Although the project successfully generated foundational transport and modeling data, it was terminated prior to identifying the critical GDL design parameters necessary for full optimization. The program aimed to improve carbon veil fabrication through enhanced fiber dispersion, fiber-fiber adhesion control, and improved web formation, enabling the production of high-quality, uniform substrates. Simulations were intended to guide mixing and solution delivery system design and process conditions, followed by production-scale trials to evaluate fiber dispersion, web uniformity, and mechanical robustness. At full deployment, the proposed production line would have been capable of producing approximately 650,000 m² of carbon veil annually. This capability remains strategically important, as the United States currently lacks a domestic source of wet-laid nonwoven carbon substrates that satisfy the stringent quality requirements for fuel-cell GDLs and electrolyzers representing an ongoing supply-chain vulnerability. Beyond supply-chain benefits, the project established a robust benchmarking dataset for existing commercial carbon veils while advancing next-generation material concepts targeting improved performance and manufacturing consistency.

Olson, Cynthia Lemay↗
DOE OSTI2024

An Empirical Model For Intrinsic Alignments: Insights From Cosmological Simulations

We extend current models of the halo occupation distribution (HOD) to include a flexible, empirical framework for the forward modeling of the intrinsic alignment (IA) of galaxies. A primary goal of this work is to produce mock galaxy catalogs for the purpose of validating existing models and methods for the mitigation of IA in weak lensing measurements. This technique can also be used to produce new, simulation-based predictions for IA and galaxy clustering. Our model is probabilistically formulated, and rests upon the assumption that the orientations of galaxies exhibit a correlation with their host dark matter (sub)halo orientation or with their position within the halo. We examine the necessary components and phenomenology of such a model by considering the alignments between (sub)halos in a cosmological dark matter only simulation. We then validate this model for a realistic galaxy population in a set of simulations in the Illustris-TNG suite. We create an HOD mock with Illustris-like correlations using our method, constraining the associated IA model parameters, with the $\mathcal{X}$$^{2}_{dof}$ between our model’s correlations and those of Illustris matching as closely as 1.4 and 1.1 for orientation–position and orientation–orientation correlation functions, respectively. By modeling the misalignment between galaxies and their host halo, we show that the 3-dimensional two-point position and orientation correlation functions of simulated (sub)halos and galaxies can be accurately reproduced from quasi-linear scales down to 0.1 $\mathcal{h}$ –1 Mpc. We also find evidence for environmental influence on IA within a halo. Our publicly-available software provides a key component enabling efficient determination of Bayesian posteriors on IA model parameters using observational measurements of galaxy-orientation correlation functions in the highly nonlinear regime.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Improvement in the Modeled Representation of North American Monsoon Precipitation Using a Modified Kain–Fritsch Convective Parameterization Scheme

A commonly noted problem in the simulation of warm season convection in the North American monsoon region has been the inability of atmospheric models at the meso-β scales (10 s to 100 s of kilometers) to simulate organized convection, principally mesoscale convective systems. With the use of convective parameterization, high precipitation biases in model simulations are typically observed over the peaks of mountain ranges. To address this issue, the Kain–Fritsch (KF) cumulus parameterization scheme has been modified with new diagnostic equations to compute the updraft velocity, the convective available potential energy closure assumption, and the convective trigger function. The scheme has been adapted for use in the Weather Research and Forecasting (WRF). A numerical weather prediction-type simulation is conducted for the North American Monsoon Experiment Intensive Observing Period 2 and a regional climate simulation is performed, by dynamically downscaling. In both of these applications, there are notable improvements in the WRF model-simulated precipitation due to the better representation of organized, propagating convection. The use of the modified KF scheme for atmospheric model simulations may provide a more computationally economical alternative to improve the representation of organized convection, as compared to convective-permitting simulations at the kilometer scale or a super-parameterization approach.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

INTEGRATION OF COST MODELS AND PROCESS SIMULATION TOOLS FOR OPTIMUM COMPOSITE MANUFACTURING PROCESS

Manufacturing cost of resin transfer molded composite parts is significantly influenced by the cycle time, which is strongly related to the time for both filling and curing of the resin in the mold. The time for filling can be optimized by various injection strategies, and by suitably reducing the length of the resin flow distance during the injection. The curing time can be reduced by the usage of faster curing resins, but it requires a high pressure injection equipment, which is capital intensive. Predictive manufacturing simulation tools that are being developed recently for composite materials are able to provide various scenarios of processing conditions virtually well in advance of manufacturing the parts. In the present study, we integrate the cost models with process simulation tools to study the influence of various parameters such as injection strategies, injection pressure, compression control to minimize high pressure injection, resin curing rate, and demold time on the manufacturing cost as affected by the annual part volume. A representative automotive component was selected for the study and the results are presented in this paper

42 ENGINEERING↗
DOE OSTI2021

Ocean fronts and eddies force atmospheric rivers and heavy precipitation in western North America

Atmospheric rivers (ARs) are responsible for over 90% of poleward water vapor transport in the mid-latitudes and can produce extreme precipitation when making landfall. However, weather and climate models still have difficulty simulating and predicting landfalling ARs and associated extreme precipitation, highlighting the need to better understand AR dynamics. Here, using high-resolution climate models and observations, we demonstrate that mesoscale sea-surface temperature (SST) anomalies along the Kuroshio Extension can exert a remote influence on landfalling ARs and related heavy precipitation along the west coast of North America. Inclusion of mesoscale SST forcing in the simulations results in approximately a 40% increase in landfalling ARs and up to a 30% increase in heavy precipitation in mountainous regions and this remote impact occurs on two-week time scales. The asymmetrical response of the atmosphere to warm vs. cold mesoscale SSTs over the eddy-rich Kuroshio Extension region is proposed as a forcing mechanism that results in a net increase of moisture flux above the planetary boundary layer, prompting AR genesis via enhancing moisture transport into extratropical cyclones in the presence of mesoscale SST forcing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A spall and diffraction study of nanosecond pressure release across the iron ε-α phase boundary

The extreme response of polycrystalline iron at high pressures and high strain rates is revealed by means of high-power laser pulses. The compression portion of the pulse coupled with x-ray diffraction identifies the expected body-centered cubic (α) to hexagonal close packed (ε) displacive transformation. Upon release, observation shows that the complete reverse transformation takes approximately 8 ns and that the structure returns to its initial microstructural configuration, in a reversible transformation path. This is in good agreement with molecular dynamics (MD) simulations which predict an inverse dependence between transformation time and strain rate. The grain size is reduced from μm to nm range during compression and begins increasing back to the original grain size on decompression. The kinetics of the transition is dictated by heterogenous nucleation as it follows the Johnson-Mehl-Avrami-Kolmogorov equation with the appropriate time exponent of ~1. This is confirmed by MD simulations which also identify profuse twinning and dislocation generation. Here, the tensile pulse generated upon reflection at the free surface is captured by time-resolved free surface velocity measurements from which a peak tensile stress of 7 GPa is obtained, in stark contrast with its quasi-static value of ~200 MPa. At these strain rates, the strength of grain interiors, which is determined by twinning and slip exceeds the strength of the boundaries, and failure initiates preferentially in the latter.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Accessing metal-specific orbital interactions in C–H activation with resonant inelastic X-ray scattering

Photochemically prepared transition-metal complexes are known to be effective at cleaving the strong C–H bonds of organic molecules in room temperature solutions. There is also ample theoretical evidence that the two-way, metal to ligand (MLCT) and ligand to metal (LMCT), charge-transfer between an incoming alkane C–H group and the transition metal is the decisive interaction in the C–H activation reaction. What is missing, however, are experimental methods to directly probe these interactions in order to reveal what determines reactivity of intermediates and the rate of the reaction. Here, using quantum chemical simulations we predict and propose future time-resolved valence-to-core resonant inelastic X-ray scattering (VtC-RIXS) experiments at the transition metal L-edge as a method to provide a full account of the evolution of metal–alkane interactions during transition-metal mediated C–H activation reactions. For the model system cyclopentadienyl rhodium dicarbonyl (CpRh(CO) 2 ), we demonstrate, by simulating the VtC-RIXS signatures of key intermediates in the C–H activation pathway, how the Rh-centered valence-excited states accessible through VtC-RIXS directly reflect changes in donation and back-donation between the alkane C–H group and the transition metal as the reaction proceeds via those intermediates. We benchmark and validate our quantum chemical simulations against experimental steady-state measurements of CpRh(CO) 2 and Rh(acac)(CO)2 (where acac is acetylacetonate). Our study constitutes the first step towards establishing VtC-RIXS as a new experimental observable for probing reactivity of C–H activation reactions. More generally, the study further motivates the use of time-resolved VtC-RIXS to follow the valence electronic structure evolution along photochemical, photoinitiated and photocatalytic reactions with transition metal complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The importance of accurate adiabatic interaction potentials for the correct description of electronically nonadiabatic vibrational energy transfer: A combined experimental and theoretical study of NO(v = 3) collisions with a Au(111) surface

We present a combined experimental and theoretical study of NO(v = 3 → 3, 2, 1) scattering from a Au(111) surface at incidence translational energies ranging from 0.1 to 1.2 eV. Experimentally, molecular beam–surface scattering is combined with vibrational overtone pumping and quantum-state selective detection of the recoiling molecules. Theoretically, we employ a recently developed first-principles approach, which employs an Independent Electron Surface Hopping (IESH) algorithm to model the nonadiabatic dynamics on a Newns-Anderson Hamiltonian derived from density functional theory. This approach has been successful when compared to previously reported NO/Au scattering data. The experiments presented here show that vibrational relaxation probabilities increase with incidence energy of translation. The theoretical simulations incorrectly predict high relaxation probabilities at low incidence translational energy. We show that this behavior originates from trajectories exhibiting multiple bounces at the surface, associated with deeper penetration and favored (N-down) molecular orientation, resulting in a higher average number of electronic hops and thus stronger vibrational relaxation. The experimentally observed narrow angular distributions suggest that mainly single-bounce collisions are important. Restricting the simulations by selecting only single-bounce trajectories improves agreement with experiment. The multiple bounce artifacts discovered in this work are also present in simulations employing electronic friction and even for electronically adiabatic simulations, meaning they are not a direct result of the IESH algorithm. This work demonstrates how even subtle errors in the adiabatic interaction potential, especially those that influence the interaction time of the molecule with the surface, can lead to an incorrect description of electronically nonadiabatic vibrational energy transfer in molecule-surface collisions.

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

Galaxy Zoo: kinematics of strongly and weakly barred galaxies

ABSTRACT We study the bar pattern speeds and corotation radii of 225 barred galaxies, using integral field unit data from MaNGA and the Tremaine–Weinberg method. Our sample, which is divided between strongly and weakly barred galaxies identified via Galaxy Zoo, is the largest that this method has been applied to. We find lower pattern speeds for strongly barred galaxies than for weakly barred galaxies. As simulations show that the pattern speed decreases as the bar exchanges angular momentum with its host, these results suggest that strong bars are more evolved than weak bars. Interestingly, the corotation radius is not different between weakly and strongly barred galaxies, despite being proportional to bar length. We also find that the corotation radius is significantly different between quenching and star-forming galaxies. Additionally, we find that strongly barred galaxies have significantly lower values for $\mathcal {R}$, the ratio between the corotation radius and the bar radius, than weakly barred galaxies, despite a big overlap in both distributions. This ratio classifies bars into ultrafast bars ($\mathcal {R} \lt $ 1.0; 11 per cent of our sample), fast bars (1.0 $\lt \mathcal {R} \lt $ 1.4; 27 per cent), and slow bars ($\mathcal {R} \gt $ 1.4; 62 per cent). Simulations show that $\mathcal {R}$ is correlated with the bar formation mechanism, so our results suggest that strong bars are more likely to be formed by different mechanisms than weak bars. Finally, we find a lower fraction of ultrafast bars than most other studies, which decreases the recently claimed tension with Lambda cold dark matter. However, the median value of $\mathcal {R}$ is still lower than what is predicted by simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Doppler shift measurement of Balmer-alpha line spectrum emission from a plasma in a negative hydrogen ion source

Balmer-α light emission from the extraction region of the LHD one-third ion source has shown a characteristic Doppler broadening in the wavelength spectrum detected by a high resolution spectrometer. The spectrum resembles Gaussian distribution near the wavelength of the intensity peak, while it has an additional component of a broader foot. The measured broadening near the wavelength of the intensity peak corresponds to 0.6 eV hydrogen atom temperature. The spectrum exhibits a larger expansion in the blue wing which becomes smaller when the line of sight is tilted toward the driver region from the original observation axis parallel to the plasma grid. A surface collision simulation model predicts the possibility of hydrogen reflection at the plasma grid surface to form a broad Balmer-α light emission spectrum.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A WISER way for simulating the performance of gratings

Soft X-ray monochromators for synchrotron radiation sources have been continuously developed over the years, improving energy resolution and stability. Great effort has been made in improving the surface quality of the optics involved, reaching values permitting diffraction-limited images. Still, one problem has not been solved, nor fully understood, yet: groove placing errors. Nowadays, these are one of the major factors responsible for resolving the power reduction of diffraction-gratings-based X-ray monochromators. Despite decades of use of gratings, there is not yet a universally established method for predicting and simulating the effect of groove placing errors on monochromator performance. This is especially important in the new scenario of high-coherent X-ray sources, i.e. diffraction-limited storage rings and free-electron lasers. To address this problem, in this article an approach based on WISER (Wavefront propagatIon Simulation codE libRary) is presented. WISER is a physical optics simulation package, also available in the user-friendly Orange Synchrotron Radiation Suite – OASYS. Even though it was originally conceived to assess the focusing performance of X-ray mirrors in the presence of height defects, it perfectly simulates the performance of a periodic (or quasi-periodic) structure like a diffraction grating. In this article, the way to use WISER and its application to a specific case, e.g. the design of a monochromator for the upgrade of a beamline at the Advanced Light Source, are shown. A simple rule for estimating how well the grooves are placed on a grating, based on calculation of the Strehl ratio, is also presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2012

Confinement Vessel Assay System: Design and Implementation Report

Los Alamos National Laboratory has a number of spherical confinement vessels remaining from tests involving nuclear materials. These vessels have an inner diameter of 6 feet with 1- to 2-inch thick steel walls. The goal of the Confinement Vessel Disposition (CVD) project is to remove debris and reduce contamination inside the vessels. We have developed a neutron assay system for the purposes of Materials Control and Accountability (MC&A) measurements of the vessel prior to and after cleanout. We present our approach to confronting the challenges in designing, building, and testing such a system. The system was designed to meet a set of functional and operational requirements. A Monte Carlo model was developed to aid in optimizing the detector design as well as to predict the systematic uncertainty associated with confinement vessel measurements. Initial testing was performed to optimize and determine various measurement parameters, and then the system was characterized using 252 Cf placed a various locations throughout the measurement system. Measurements were also performed with a 252 Cf source placed inside of small steel and HDPE shells to study the effect of moderation. These measurements compare favorably with their MCNPX model equivalent, making us confident that we can rely on the Monte Carlo simulation to predict the systematic uncertainty due to variations in response to material that may be localized at different points within a vessel.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Arecibo pulsar survey using ALFA. III. Precursor survey and population synthesis

The Pulsar Arecibo L-band Feed Array (PALFA) Survey uses the ALFA 7-beam receiver to search both inner and outer Galactic sectors visible from Arecibo (32° ≲ ℓ ≲ 77° and 168° ≲ ℓ ≲ 214°) close to the Galactic plane (|b| ≲ 5°) for pulsars. The PALFA survey is sensitive to sources fainter and more distant than have previously been seen because of Arecibo's unrivaled sensitivity. In this paper we detail a precursor survey of this region with PALFA, which observed a subset of the full region (slightly more restrictive in ℓ and |b| ≲ 1°) and detected 45 pulsars. Detections included 1 known millisecond pulsar and 11 previously unknown, long-period pulsars. In the surveyed part of the sky that overlaps with the Parkes Multibeam Pulsar Survey (36° ≲ ℓ ≲ 50°), PALFA is probing deeper than the Parkes survey, with four discoveries in this region. For both Galactic millisecond and normal pulsar populations, we compare the survey's detections with simulations to model these populations and, in particular, to estimate the number of observable pulsars in the Galaxy. We place 95% confidence intervals of 82,000 to 143,000 on the number of detectable normal pulsars and 9000 to 100,000 on the number of detectable millisecond pulsars in the Galactic disk. These are consistent with previous estimates. Given the most likely population size in each case (107,000 and 15,000 for normal and millisecond pulsars, respectively), we extend survey detection simulations to predict that, when complete, the full PALFA survey should have detected 1000{sub −230}{sup +330} normal pulsars and 30{sub −20}{sup +200} millisecond pulsars. Identical estimation techniques predict that 490{sub −115}{sup +160} normal pulsars and 12{sub −5}{sup +70} millisecond pulsars would be detected by the beginning of 2014; at the time, the PALFA survey had detected 283 normal pulsars and 31 millisecond pulsars, respectively. We attribute the deficiency in normal pulsar detections predominantly to the radio frequency interference environment at Arecibo and perhaps also scintillation—both effects that are currently not accounted for in population simulation models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Using the MCNP6.2 Correlated Fission Multiplicity Models, CGMF and FREYA

The culmination of a multi-year, collaborative effort by researchers at Los Alamos National Laboratory (LANL), Lawrence Berkeley National Laboratory (LBNL), Lawrence Livermore National Laboratory (LLNL) and the University of Michigan, led to the delivery of two new correlated fission multiplicity models available within the latest release of MCNP{sup R} version 6.2. The needs within the nuclear nonproliferation community, particularly in simulating and predicting the neutron and gamma-ray signatures of special nuclear materials (SNM), provided the motivation for this major collaborative effort. From LANL, the CGMF code has been implemented as an upgrade to the original Cascading Gamma-ray Multiplicity (CGM) code. Additionally, the LLNL Fission Library has been upgraded from the original implementation released in prior versions of MCNP6/X to include the LBNL/LLNL Fission Reaction Event Yield Algorithm (FREYA) code. Both new codes are capable of simulating fission events with correlated neutron and gamma-ray emissions. Due to the release of these new models within MCNP6.2, the purpose of this paper is to describe the differences between these new models and existing capabilities, demonstrate their use in the context of simulation inputs and outputs, and to discuss some of the ongoing work directed toward the next generation of these features.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Whipple Bumper Shield Simulations [Book Chapter]

The Whipple bumper is a space shield designed to protect a space station from the most hazardous orbital space debris environment. A series of numerical simulations has been performed using the multi-dimensional hydrodynamics code CTH to estimate the effectiveness of the thin Whipple bumper design. These simulations are performed for impact velocities of ~ 10 km/s which are now accessible by experiments using the Sandia hypervelocity launcher facility. For a ~ 10 km/s impact by a 0.7 gm aluminum flier plate, the experimental results indicate that the debris cloud resulting upon impact of the bumper shield by the flier plate, completely penetrates the sub-structure. The CTH simulations also predict complete penetration by the subsequent debris cloud.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Analysis and modeling of Nannochloropsis growth in lab, greenhouse, and raceway experiments

Efficient production of algal biofuels could reduce dependence on foreign oil by providing a domestic renewable energy source. Moreover, algae-based biofuels are attractive for their large oil yield potential despite decreased land use and natural resource (e.g., water and nutrients) requirements compared to terrestrial energy crops. Important factors controlling algal lipid productivity include temperature, nutrient availability, salinity, pH, and the light-to-biomass conversion rate. Here, computational approaches allow for inexpensive predictions of algae growth kinetics for various bioreactor sizes and geometries without the need for multiple, expensive measurement systems. Parametric studies of algal species include serial experiments that use off-line monitoring of growth and lipid levels. Such approaches are time consuming and usually incomplete, and studies on the effect of the interaction between various parameters on algal growth are currently lacking. However, these are the necessary precursors for computational models, which currently lack the data necessary to accurately simulate and predict algae growth. In this work, we conduct a lab-scale parametric study of the marine alga Nannochloropsis salina and apply the findings to our physics-based computational algae growth model. We then compare results from the model with experiments conducted in a greenhouse tank and an outdoor, open-channel raceway pond. Results show that the computational model effectively predicts algae growth in systems across varying scale and identifies the causes for reductions in algal productivities. Applying the model facilitates optimization of pond designs and improvements in strain selection.

09 BIOMASS FUELS↗
DOE OSTI2015

The Dynamic Conformational Cycle of the Group I Chaperonin C-Termini Revealed via Molecular Dynamics Simulation

Chaperonins are large ring shaped oligomers that facilitate protein folding by encapsulation within a central cavity. All chaperonins possess flexible C-termini which protrude from the equatorial domain of each subunit into the central cavity. Biochemical evidence suggests that the termini play an important role in the allosteric regulation of the ATPase cycle, in substrate folding and in complex assembly and stability. Despite the tremendous wealth of structural data available for numerous orthologous chaperonins, little structural information is available regarding the residues within the C-terminus. Herein, molecular dynamics simulations are presented which localize the termini throughout the nucleotide cycle of the group I chaperonin, GroE, from Escherichia coli. The simulation results predict that the termini undergo a heretofore unappreciated conformational cycle which is coupled to the nucleotide state of the enzyme. As such, these results have profound implications for the mechanism by which GroE utilizes nucleotide and folds client proteins.

59 BASIC BIOLOGICAL SCIENCES↗