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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Combined Structural Analysis of Core and Image Log of TGH 76-31 South East of Mt Baker, Washington State

Despite active volcanism, few geothermal energy resources have been developed in the Cascades Range. Temperature Gradient Hole 76-31 was drilled to ~440 m measured depth to probe for zones where fractures provide fluid conduits that transport deep volcanic heat to shallow depths that could support baseload, carbon neutral electrical generation. These zones were predicted by a Play Fairway assessment (PFA) of resource potential along a zone 11 km west-southwest of the summit of Mount Baker Volcano. Rock core, temperature logs, and an acoustic image log were obtained. By comparison to outcrops, the core has been initially interpreted as the Chilliwack group comprised of partially metamorphosed basaltic to andesitic volcanics. Core mapping reveals complex, steeply dipping networks of fractures and brecciation along slickensided strike slip faults; clay alteration is common in many of these structures. The majority of fractures are thoroughly healed by layers of chlorite and calcite; preservation of pyrite indicates anoxic conditions. The majority of fracture porosity resides in very dense fractures a few centimeters or less in length. The image log provides good insights into attitude of fractures that fully transect the core, but generally underestimates fracture density. The combination of complex, non-planar fracture zones containing many short fractures and healing promote misinterpretation of natural fracture attitude and density in the image log. The healing and anoxic minerals are consistent with the conductive temperature gradient measured in the well below a shallow isothermal zone, although, several fractures are open or only partially healed and resulted in fluid entries into the well. Here, the equilibrated measured temperature gradient of 64ºC/km and calculated heat flow of 145 mW/m2 is more than twice the regional average, indicating local influence of the Mt Baker magmatic system at the Little Park Creek TGH site.

Cascades↗
DOE OSTI2023

Density functional based methods for light harvesting molecules

The goal of the proposal was to computationally study the photoinduced charge transfer excited states of organic molecules. The systems of interest are the large organic supramolecules that have potential for photovoltaic applications. The simulation of the charge transfer excited states in large supramolecular assemblies require quantum mechanical methods that can be applied to systems with hundreds of atoms. Through this project we have implemented a perturbative delta-self-consistent field method that can easily describe the charge transfer excited states with regular density functionals without range separation. The cost of the calculations of an excited state is similar to that of the ground state. The method also allows for calculation of the energy gradients of the excited state. The developed method was applied to study a number of different supramolecular systems containing hundreds of atoms with excellent agreement with experiment. The absorption characteristics and the influence of density functional approximations were also examined. These led to several studies on the variety of organic electron donor and acceptor molecules. Apart from these developments through this project we also improved the code capabilities by implementing new meta-GGA functionals. This was a major step since the code is purely density functional and earlier the functional capabilities were limited only to generalized gradient approximations. A total of 23 peer-reviewed publications in top chemical physics journals resulted from this grant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Fragmentation Prediction for a Brittle Ceramic: An Integrated Two-Scale Model Approach

A new implementation of a multi-scale fragmentation model is introduced that combines existing independent macro and micro-scale models into a single material model within the Library of Advanced Materials for Engineering (LAME) that can be used directly by the finite element structural mechanics code SIERRA/SM, developed at Sandia National Laboratories. The implementation not only joins existing independent fragmentation models into a single framework, but also enables further development by virtue of being integrated into SIERRA/SM. Integration with a finite element structural mechanics code for a true two-way coupling of the fragmentation models that were previously independent. Hereafter, the prior implementation will be referred to as the sequentially applied fragmentation model. In contrast, the newly developed model will be called the integrated two-scale model. The sequentially applied fragmentation model consists of two independent models applied sequentially to account for the macro-scale and microscale fragmentation. The macro-scale fragmentation behavior is calculated using an elastic gradient damage explicit material model developed to model fracture in brittle materials. The micro-scale fragmentation model is an implementation of the 1D cohesive-zone model developed by Zhou, et al. The micro-scale model is implemented by post-processing the macro-scale data that provides initial conditions for the 1D analysis. The micro-scale model is necessary to predict the resulting fragment size distribution at length scales inaccessible to the finite element based macro-scale model. The full range of fragmentation behavior is then predicted by combining the results from the two independent models. The sequentially applied fragmentation model was used to predict the fragments that result from impact loading of a brittle material, which in that case was a ceramic cylinder of commercial UO{sub 2} nuclear fuel. Understanding the fragmentation behavior of such materials is important for evaluating the risk of airborne particulate release under impact loading scenarios. This work will verify the implementation of the integrated two-scale model using the same experiment modeled by the existing sequentially applied model. The purpose of this manuscript is to introduce the new integrated two-scale fragmentation model and validate the implementation against the existing sequentially applied model for a specific case of impact loading of a brittle material. This validation case will not fully utilize the benefits of having the model integrated into the finite element code as a material model. Rather, this study will demonstrate consistency between the two fragmentation models to ensure that the success of the sequentially applied model will be duplicated by the integrated two-scale approach. Once validated, further development of the model can be made by utilizing the integration into the finite element code to create a fully two-way coupled fragmentation model that will be extended to include higher fidelity models.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Investigation on Microsegregation of IN718 Alloy During Additive Manufacturing via Integrated Phase-Field and Finite-Element Modeling

In this work, we apply a multi-scale model combining finite-element method (FEM) and phase-field model (PFM) to simulate the evolution of solidification microstructures at different locations within a molten pool of an additively manufactured IN718 alloy. Specifically, the FEM is used to calculate the shape of molten pool and the relative thermal gradient G at the macroscale. Then, the calculated thermal information is input into PFM for microstructure simulation. Finally, the morphology of solidification structures and formation of Laves phase at different sites are studied and compared. We found that the solidification site with a large angle between the temperature gradient and the preferred crystalline orientation could build up a high niobium (Nb) concentration in the liquid during solidification but has less possibility of forming continuous long chain morphology of Laves phase particles. This finding provides an understanding of the microstructure evolution inside the molten pool of IN718 alloy during solidification. Further, the finding indicates that the site with a large misorientation angle will have a good hot cracking resistance after solidification.

36 MATERIALS SCIENCE↗
NASA NTRS1988

On the origin of steep edges and filaments in vorticity and potential vorticity fields

High-resolution numerical calculations are shown which capture the fundamental process responsible for the intensification of vorticity gradients in an isolated vortex subject to externally imposed distrubances. Imposition of almost any weak strain or shear field in stripping away the relatively weak vorticity at the edge of the vortex and leaves it with gradients four to six orders of magnitude greater than in the initial state. Calculations displaying such enormous gradients have never been reported previously, because of the artificial eddy diffusivities that always limit such gradients in standard numerical models. The present calculations, which have no such limitations, have been made possible by the development of a novel and robust new numerical technique for vortex dynamics called contour surgery.

Dritschel, D. G.↗
DOE OSTI2015

The running coupling of the minimal sextet composite Higgs model

We compute the renormalized running coupling of SU(3) gauge theory coupled to N f = 2 flavors of massless Dirac fermions in the 2-index-symmetric (sextet) representation. This model is of particular interest as a minimal realization of the strongly interacting composite Higgs scenario. A recently proposed finite volume gradient flow scheme is used. The calculations are performed at several lattice spacings with two different implementations of the gradient flow allowing for a controlled continuum extrapolation and particular attention is paid to estimating the systematic uncertainties. For small values of the renormalized coupling our results for the β-function agree with perturbation theory. For moderate couplings we observe a downward deviation relative to the 2-loop β-function but in the coupling range where the continuum extrapolation is fully under control we do not observe an infrared fixed point. The explored range includes the locations of the zero of the 3-loop and the 4-loop β-functions in the $\overline{MS}$ scheme. The absence of a non-trivial zero in the β-function in the explored range of the coupling is consistent with our earlier findings based on hadronic observables, the chiral condensate and the GMOR relation. The present work is the first to report continuum non-perturbative results for the sextet model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1984

183 GHz water line variation: An energetic outburst in orion KL

Observations of the 3(13)-2(20) transition of water vapor in the direction of Ori MC1 in 1980 February show a 50% flux increase and an apparent additional red shift of approximately 2 km/s relative to the line observed in 1977 December. From a detailed examination of the amplitude and frequency calibration, it appears unlikely that the effect is due to systematic error. The increase is attributed to the appearance of a new component at a velocity of 12 km/s with respect to the local standard of rest. The new component also has broad wings. Increased emission from a region in the high-velocity core of Ori MC1 can be due either to additional far-IR radiation to pump the 1983 GHz transition or to a change in the physical conditions in the gas. Statistical equilibrium calculations using the large-velocity-gradient formalism were carried out to develop a model for the emission. The calculations support a model in which the gas in the region of enhanced emission is hotter than the dust. The temporal coincidence between the 183 GHZ increase and the 22 GH1 water maser outburst suggests a common, impulsive cause, which has heated the gas in a part of the HV source, enhancing the emission in both transitions.

Kuiper, T. B. H.↗
NASA NTRS1984

183 GHz water line variation - An energetic outburst in Orion KL

Observations of the 3(13)-2(20) transition of water vapor in the direction of Ori MC1 in 1980 February show a 50 percent flux increase and an apparent additional red shift of approximately 2 km/s relative to the line observed in 1977 December. From a detailed examination of the amplitude and frequency calibration, it appears unlikely that the effect is due to systematic error. The increase is attributed to the appearance of a new component at a velocity of 12 km/s with respect to the local standard of rest. The new component also has broad wings. Increased emission from a region in the high-velocity core of Ori MC1 can be due either to additional far-IR radiation to pump the 1983 GHz transition or to a change in the physical conditions in the gas. Statistical equilibrium calculations using the large-velocity-gradient formalism were carried out to develop a model for the emission. The calculations support a model in which the gas in the region of enhanced emission is hotter than the dust. The temporal coincidence between the 183 GHz increase and the 22 GH1 water maser outburst suggests a common, impulsive cause, which has heated the gas in a part of the HV source, enhancing the emission in both transitions.

Kuiper, T. B. H.↗
NASA NTRS1985

Drift and observations in cosmic-ray modulation, 2

The significant effect of drift on the radial and latitudinal dependence of cosmic rays for consecutive solar minimum periods is illustrated. Compared with the integral radial gradient observed in 1976, the calculated value seems too small. A detailed comparison will however have to await the forthcoming solar minimum. The same applies to the latitudinal gradient which is as yet inconclusive about drift effects. Searching the literature for observations related to the IMF polarity reversal, distinct differences were found in neutron monitor response functions for consecutive solar minimum periods, and also in the annual variations of cosmic rays observed before and after polarity reversals. Whether drift is the predominant effect is however not yet clear. Better correlation was found between variations in the cosmic ray intensity and solar activity parameters over a much wider range of heliolatitude during 1970-80 compared to before this period.

Potgieter, M. S.↗
NASA NTRS1976

Coronal temperatures and temperature gradients from OSO-7 spectroheliograms

Temperatures and temperature gradients for the outer corona are obtained from brightness gradients of EUV lines that were measured with the spectroheliograph on OSO-7. Brightness gradients show considerable deviations from isothermal model calculations that include collisional excitation and photoexcitation. A negative temperature gradient that gives both positive and negative ion-abundance gradients appears to be able to account for the discrepancy. For the 284-A of Fe XV, perhaps the strongest line from the outer corona, measurements during 1972 appear to be consistent with a temperature near 2.3 million K near the equator at about 1.3 solar radii from the solar center and with temperature-gradient values near -0.7 that extend from as low as 1.2 to about 1.8 solar radii. Temperatures from strong lines of Fe XIV and Fe XVI indicate that variations of about 200,000 K exist along lines of sight where emission is appreciable. There appears to be some agreement between these results and temperature measurements from ion abundances in the solar wind and the Doppler width of the 5303-A line.

Nakada, M. P.↗
DOE OSTI2016

Deep Vadose Zone Respiration Contributions to Carbon Dioxide Fluxes from a Semiarid Floodplain

Core Ideas A significant fraction of CO 2 fluxes from a semiarid floodplain originates from below the root zone. Measured and calculated field CO 2 fluxes are consistent. Laboratory‐measured respiration rates are consistent with field results. Although CO 2 fluxes from soils are often assumed to originate within shallow soil horizons (<1‐m depth), relatively little is known about respiration rates at greater depths. We compared measured and calculated CO 2 fluxes at the Rifle floodplain along the Colorado River and measured CO 2 production rates of floodplain sediments to determine the relative importance of deeper vadose zone respiration. Calculations based on measured CO 2 gradients and estimated effective diffusion coefficients yielded fluxes that are generally consistent with measurements obtained at the soil surface (326 g C m −2 yr −1 ). Carbon dioxide production from the 2.0‐ to 3.5‐m depth interval was calculated to contribute 17% of the total floodplain respiration, with rates that were larger than some parts of the shallower vadose zone and underlying aquifer. Microbial respiration rates determined from laboratory incubation tests of the sediments support this conclusion. The deeper unsaturated zone typically maintains intermediate water and air saturations, lacks extreme temperatures and salinities, and is annually resupplied with organic carbon from snowmelt‐driven recharge and by water table decline. This combination of favorable conditions supports deeper unsaturated zone microbial respiration throughout the year.

Tokunaga, Tetsu K.↗
DOE OSTI2015

SU-E-T-39: A Logistic Function-Based Model to Predict Organ-At-Risk (OAR) DVH in IMRT Treatment Planning

Purpose: To investigate the feasibility of a logistic function-based model to predict organ-at-risk (OAR) DVH for IMRT planning. The predicted DVHs are compared to achieved DVHs by expert treatment planners. Methods: A logistic function is used to model the OAR dose-gradient function. This function describes the percentage of the prescription dose as a function of the normal distance to PTV surface. The slope of dose-gradient function is function of relative spatial orientation of the PTV and OARs. The OAR DVH is calculated using the OAR dose-gradient function assuming that the dose is same for voxels with same normal distance to PTV. Ten previously planned prostate IMRT plans were selected to build the model, and the following plan parameters were calculated as possible features to the model: the PTV maximum/minimum dose, PTV volume, bladder/rectum volume in the radiation field, percentage of bladder/rectum overlapping with PTV, and the distance between the bladder/rectum centroid and PTV. The bladder/rectum dose-gradient function was modeled and applied on 10 additional test cases, and the predicted and achieved clinical bladder/rectum DVHs were compared: V70 (percentage of volume receiving 70Gy and above), V65, V60, V55, V50, V45, V40. Results: The following parameters were selected as model features: PTV volume, and distance of centroid of rectum/bladder to PTV. The model was tested with 10 additional patients. For bladder, the absolute difference (mean±standard deviation) between predicted and clinical DVHs is V70=−0.3±3.2, V65=−0.8±3.9, V60=1.5±4.3, V55=1.7±5.3, V50=−0.6±6.4, V45=0.6±6.5, and V40=0.9±5.7, the correlation coefficient is 0.96; for rectum, the difference is V70=1.5±3.8, V65=1.2±4.2, V60=−0.1±5.3, V55=1.0±6.6, V50=1.6±8.7, V45=1.9±9.8, and V40=1.5±10.1, and the correlation coefficient is 0.87. Conclusion: The OAR DVH can be accurately predicted using the OAR dose-gradient function in IMRT plans. This approach may be used as a quality control tool and aid less experienced planners determine benchmarks for plan quality.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Density functional investigation of intermolecular effects on {sup 13}C NMR chemical-shielding tensors modeled with molecular clusters

A quantum-chemical method for modeling solid-state nuclear magnetic resonance chemical-shift tensors by calculations on large symmetry-adapted clusters of molecules is demonstrated. Four hundred sixty five principal components of the {sup 13}C chemical-shielding tensors of 24 organic materials are analyzed. The comparison of calculations on isolated molecules with molecules in clusters demonstrates that intermolecular effects can be successfully modeled using a cluster that represents a local portion of the lattice structure, without the need to use periodic-boundary conditions (PBCs). The accuracy of calculations which model the solid state using a cluster rivals the accuracy of calculations which model the solid state using PBCs, provided the cluster preserves the symmetry properties of the crystalline space group. The size and symmetry conditions that the model cluster must satisfy to obtain significant agreement with experimental chemical-shift values are discussed. The symmetry constraints described in the paper provide a systematic approach for incorporating intermolecular effects into chemical-shielding calculations performed at a level of theory that is more advanced than the generalized gradient approximation. Specifically, NMR parameters are calculated using the hybrid exchange-correlation functional B3PW91, which is not available in periodic codes. Calculations on structures of four molecules refined with density plane waves yield chemical-shielding values that are essentially in agreement with calculations on clusters where only the hydrogen sites are optimized and are used to provide insight into the inherent sensitivity of chemical shielding to lattice structure, including the role of rovibrational effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Microgravity Experiments and Numerical Modeling of Rotating Buoyant Convection in a Spherical Shell with Latitudinal Thermal Gradients

The results of numerical model calculations are compared with space laboratory experiments for rotating, thermally driven flow in a hemispherical shell, and various flow regimes are described. A spherically symmetric body force, analogous to gravity, is imposed in the radial direction through the use of a dielectric fluid and an electrostatic potential difference across the gap. The spherical boundaries are maintained at constant temperature profiles (with the pole and the inner sphere being the warmer surfaces), and the equatorial wall is an insulator. Typical parameter combinations result in highly nonlinear, but laminar, flow. For weak enough buoyant forcing, the flow is axisymmetric. It consists of a single meridional cell, rising in warm latitudes (in this case, near the pole) and sinking in cool latitudes, with prograde flow in the equatorial region and near the inner hemisphere for other latitudes, and retrograde motion elsewhere. For fast rotation, the first transition due to the instability of this simple flow is also axisymmetric, consisting of rings of convection in the polar region, which propagate poleward. The first nonaxisymmetric convection occurs at Rayleigh numbers which increase with rotation rate. The form of the convection near the transition also depends upon the rate of rotation. Selected flow patterns near the transition as well as those beyond it are studied numerically. For those cases where there exist laboratory experiments with which to compare, the numerical and experimental results agree very well.

Leslie, Fred W.↗
NASA NTRS1985

Kinetic separation of phototropism from blue-light inhibition of stem elongation

These experiments tested the hypothesis that phototropic bending arises when a light gradient across the stem differentially inhibits cell elongation because of direct inhibition of cell elongation by light (the Blaauw hypothesis). Continuous irradiation of dark-grown cucumber seedlings (Cucumis sativus L.) with unilateral blue light inhibited hypocotyl elongation within 30 s, but did not induce phototropic curvature until 4.5 h after the start of irradiation. Marking experiments showed that curvature began simultaneously at the top and bottom of the growing region. In situ measurements of the light gradient across the stem with a glass fiber optic indicated that a 5- to 6-fold difference in fluence rate was established on the two sides of the stem. The light gradient established at the start of irradiation was the same as that after 6 h of irradiation. Changes in gravitropic responsiveness during this period were also ruled out. Calculations show that the light gradient should have caused curvature which would be detectable within 30 to 60 min and which would extrapolate to the start of irradiation--if the Blaauw hypothesis were correct. The long lag for phototropism in this case indicates that rapid inhibition of cell elongation by blue light does not cause the asymmetrical growth of phototropism. Rather, phototropism is superimposed upon this separate light growth response.

NASA Discipline Number 40-30↗
DOE OSTI2024

Topological Optimization with Big Steps

Using persistent homology to guide optimization has emerged as a novel application of topological data analysis. Existing methods treat persistence calculation as a black box and backpropagate gradients only onto the simplices involved in particular pairs. We show how the cycles and chains used in the persistence calculation can be used to prescribe gradients to larger subsets of the domain. In particular, we show that in a special case, which serves as a building block for general losses, the problem can be solved exactly in linear time. This relies on another contribution of this paper, which eliminates the need to examine a factorial number of permutations of simplices with the same value. Here, we present empirical experiments that show the practical benefits of our algorithm: the number of steps required for the optimization is reduced by an order of magnitude.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2016

First-principles study of electronic states in LiBe{sub 2}

By coupling structure prediction methods with first-principles total energy calculations we find lattice constant and bulk modulus of hcp LiBe{sub 2}. Structural and electronic properties are investigated using Linear Combination of Atomic Orbital’s method. The generalized gradient approximation based density functional calculations are attempted to look for the ground state. Thereafter ground state electronic band structure, total density of states and anisotropies in directional Compton profiles are computed. Step like behavior seen broadly in density of states (DOS) is appreciated by band structure suggesting 2D features. Anisotropic behavior of electronic states around Fermi level is also reflected in anisotropies of directional Compton profiles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2013

Satellite Observations of Desert Dust-induced Himalayan Snow Darkening

The optically thick aerosol layer along the southern edge of the Himalaya has been subject of several recent investigations relating to its radiative impacts on the South Asian summer monsoon and regional climate forcing. Prior to the onset of summer monsoon, mineral dust from southwest Asian deserts is transported over the Himalayan foothills on an annual basis. Episodic dust plumes are also advected over the Himalaya, visible as dust-laden snow surface in satellite imagery, particularly in western Himalaya. We examined spectral surface reflectance retrieved from spaceborne MODIS observations that show characteristic reduction in the visible wavelengths (0.47 nm) over western Himalaya, associated with dust-induced solar absorption. Case studies as well as seasonal variations of reflectance indicate a significant gradient across the visible (0.47 nm) to near-infrared (0.86 nm) spectrum (VIS-NIR), during premonsoon period. Enhanced absorption at shorter visible wavelengths and the resulting VIS-NIR gradient is consistent with model calculations of snow reflectance with dust impurity. While the role of black carbon in snow cannot be ruled out, our satellite-based analysis suggests the observed spectral reflectance gradient dominated by dust-induced solar absorption during premonsoon season. From an observational viewpoint, this study underscores the importance of mineral dust deposition toward darkening of the western Himalayan snow cover, with potential implications to accelerated seasonal snowmelt and regional snow albedo feedbacks.

Remote Sensing↗