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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

The Odd Power of Dispersion

In ancient China, water has been regarded as one of the five vital components of life. It has been observed that water has many fascinating properties: water is ‘soft’ yet it can penetrate a hard rock; water is ‘pure’ yet it can tolerate other beings. Because of its unique properties, water is often associated with good quality and has been given the highest praise by Laozi in his book Tao Te Ching saying: the highest/best quality that one can have is being like water. However, little did people understand why and how water possesses such fascinating properties. Modern scientific developments made people realize that the macroscopic liquid water is made of a large number of water molecules held together via a network of hydrogen bonds. And those wonderful properties of water are merely the macroscopic manifestations of the interactions between water molecules and other molecules. For example, the dissolving ability of water is due to the fact that the interaction between a water molecule and the other molecular species is stronger than the interactions among their own molecular species. In fact the interactions between any two molecules are governed by the same physics and are termed intermolecular interaction (or intermolecular forces in some literature, although technically ‘force’ is incorrect usage here). Although the very existence of the intermolecular interactions is easily proved, e.g. the mere presence of the solid phase of matter, and scientists today have recognized that the seemingly weak intermolecular interactions essentially hold the world together through a delicate and cooperative process, the theoretical understanding of various intermolecular interactions is still far from satisfactory. On the practical side, theoreticians need to balance computational cost and accuracy. Because of the relatively small magnitudes of the intermolecular interactions, errors that appear tiny compared to the usual chemical (covalent) bonding may change conclusions qualitatively. High-level ab initio methods including explicit description of electron correlation can achieve the desired accuracy at very high computational cost. (Chapter 5 and 6) However the cooperative network of hundreds of thousands of molecules that reflects the true power of intermolecular interactions cannot be modeled easily by ab initio methods. Deeper understanding of intermolecular interactions yields better theoretical models; better theoretical models facilitate and even deepen the understanding of intermolecular interactions. With the aforementioned motivation in mind, a significant portion of this dissertation is dedicated to developing a method to describe the intermolecular interactions accurately with affordable computational resources.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Interrelationships between information and energy using knowledge management tools

Edward Fredkin was an enthusiastic advocate of information-based theoretical physics, who, in the early 1980s, proposed a new theory of physics based on the idea that the universe is ultimately composed of software. According to Fredkin, reality should be considered as being composed not of particles, matter and forces or energy but of bits of data or information modified according to computational rules. Fredkin went on to demonstrate that, while energy is necessary for storing and retrieving information, it can be arbitrarily reduced in order to carry out any particular instance of information processing, and this operation does not have a lower bound. This implies that it is information rather than matter or energy that should be considered at the ultimate fundamental constituent of reality. This possibility had already been suggested by other scientists. Norbert Wiener heralded a fundamental shift from energy to information and suggested that the universe was founded essentially on the transformation of information, not energy. However, Konrad Zuse was the first, back in 1967, to defend the idea that a digital computer is computing the universe. Richard P. Feynman showed this possibility in a similar light in his reflections on how information related to matter and energy. Other pioneering research on the theory of digital physics was published by Kantor in 1977 and more recently by Stephen Wolfram in 2002, who thereby joined the host of voices upholding that it is patterns of information, not matter and energy, that constitute the cornerstones of reality. In this paper, we introduce the use of knowledge management tools for the purpose of analysing this topic.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

SU-E-J-254: Utility of Pinnacle Dynamic Planning Module Utilizing Deformable Image Registration in Adaptive Radiotherapy

Purpose For certain highly conformal treatment techniques, changes in patient anatomy due to weight loss and/or tumor shrinkage can result in significant changes in dose distribution. Recently, the Pinnacle treatment planning system added a Dynamic Planning module utilizing Deformable Image Registration (DIR). The objective of this study was to evaluate the effectiveness of this software in adapting to altered anatomy and adjusting treatment plans to account for it. Methods We simulated significant tumor response by changing patient thickness and altered chin positions using a commercially-available head and neck (H and N) phantom. In addition, we studied 23 CT image sets of fifteen (15) patients with H and N tumors and eight (8) patients with prostate cancer. In each case, we applied deformable image registration through Dynamic Planning module of our Pinnacle Treatment Planning System. The dose distribution of the original CT image set was compared to the newly computed dose without altering any treatment parameter. Result was a dose if we did not adjust the plan to reflect anatomical changes. Results For the H and N phantom, a tumor response of up to 3.5 cm was correctly deformed by the Pinnacle Dynamic module. Recomputed isodose contours on new anatomies were within 1 mm of the expected distribution. The Pinnacle system configuration allowed dose computations resulting from original plans on new anatomies without leaving the planning system. Original and new doses were available side-by-side with both CT image sets. Based on DIR, about 75% of H and N patients (11/15) required a re-plan using new anatomy. Among prostate patients, the DIR predicted near-correct bladder volume in 62% of the patients (5/8). Conclusions The Dynamic Planning module of the Pinnacle system proved to be an accurate and useful tool in our ability to adapt to changes in patient anatomy during a course of radiotherapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Exact wave solver for nonparaxial laser beam propagation

Simulations of inertial confinement fusion (ICF) experiments require high-fidelity models for laser beam propagation in a nonuniform plasma with varying index of refraction. We describe a new numerical wave solver that is applicable to centimeter-scale length plasmas encountered in indirect drive ICF applications. The one-way Helmholtz equation (OHE) generalizes the time-harmonic paraxial wave equation to large angles. Here, we present a methodology to numerically evaluate the exact solution to the OHE. This solution is computed by analytically advancing eigenfunctions of the one-way Helmholtz operator along a propagation direction and is applicable to any given index of a refraction profile. We compare our exact method with a commonly used approximate split-step technique for solving the OHE. As a test problem, we consider nonparaxial propagation of Gaussian and speckled beams in a plasma density channel with internal reflection. We find that the split-step approach incurs significant errors compared to the exact solution computed using the novel algorithm.

Belyaev, Mikhail A. (ORCID:0000000224908887)↗
DOE OSTI2015

Speckle contrast diffuse correlation tomography of complex turbid medium flow

Purpose: Developed herein is a three-dimensional (3D) flow contrast imaging system leveraging advancements in the extension of laser speckle contrast imaging theories to deep tissues along with our recently developed finite-element diffuse correlation tomography (DCT) reconstruction scheme. This technique, termed speckle contrast diffuse correlation tomography (scDCT), enables incorporation of complex optical property heterogeneities and sample boundaries. When combined with a reflectance-based design, this system facilitates a rapid segue into flow contrast imaging of larger, in vivo applications such as humans. Methods: A highly sensitive CCD camera was integrated into a reflectance-based optical system. Four long-coherence laser source positions were coupled to an optical switch for sequencing of tomographic data acquisition providing multiple projections through the sample. This system was investigated through incorporation of liquid and solid tissue-like phantoms exhibiting optical properties and flow characteristics typical of human tissues. Computer simulations were also performed for comparisons. A uniquely encountered smear correction algorithm was employed to correct point-source illumination contributions during image capture with the frame-transfer CCD and reflectance setup. Results: Measurements with scDCT on a homogeneous liquid phantom showed that speckle contrast-based deep flow indices were within 12% of those from standard DCT. Inclusion of a solid phantom submerged below the liquid phantom surface allowed for heterogeneity detection and validation. The heterogeneity was identified successfully by reconstructed 3D flow contrast tomography with scDCT. The heterogeneity center and dimensions and averaged relative flow (within 3%) and localization were in agreement with actuality and computer simulations, respectively. Conclusions: A custom cost-effective CCD-based reflectance 3D flow imaging system demonstrated rapid acquisition of dense boundary data and, with further studies, a high potential for translatability to real tissues with arbitrary boundaries. A requisite correction was also found for measurements in the fashion of scDCT to recover accurate speckle contrast of deep tissues.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2011

THERMAL MODEL CALIBRATION FOR MINOR PLANETS OBSERVED WITH WIDE-FIELD INFRARED SURVEY EXPLORER/NEOWISE

With the Wide-field Infrared Survey Explorer (WISE), we have observed over 157,000 minor planets. Included in these are a number of near-Earth objects, main-belt asteroids, and irregular satellites which have well measured physical properties (via radar studies and in situ imaging) such as diameters. We have used these objects to validate models of thermal emission and reflected sunlight using the WISE measurements, as well as the color corrections derived in Wright et al. for the four WISE bandpasses as a function of effective temperature. We have used 50 objects with diameters measured by radar or in situ imaging to characterize the systematic errors implicit in using the WISE data with a faceted spherical near-Earth asteroid thermal model (NEATM) to compute diameters and albedos. By using the previously measured diameters and H magnitudes with a spherical NEATM model, we compute the predicted fluxes (after applying the color corrections given in Wright et al.) in each of the four WISE bands and compare them to the measured magnitudes. We find minimum systematic flux errors of 5%-10%, and hence minimum relative diameter and albedo errors of {approx}10% and {approx}20%, respectively. Additionally, visible albedos for the objects are computed and compared to the albedos at 3.4 {mu}m and 4.6 {mu}m, which contain a combination of reflected sunlight and thermal emission for most minor planets observed by WISE. Finally, we derive a linear relationship between subsolar temperature and effective temperature, which allows the color corrections given in Wright et al. to be used for minor planets by computing only subsolar temperature instead of a faceted thermophysical model. The thermal models derived in this paper are not intended to supplant previous measurements made using radar or spacecraft imaging; rather, we have used them to characterize the errors that should be expected when computing diameters and albedos of minor planets observed by WISE using a spherical NEATM model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Shock Propagation through a Stratified Gas

In this work, we investigate the characteristics of a shock wave propagating through a stratified gas. The objective of the work is to understand the formation and evolution of the system of waves that results from the interaction. It is motivated by the need to gain a better understanding of the flow field in rotating detonation engines whereupon the tur- bulent flow field generated by the injection systems is disrupted by the strong detonation wave. In order to gain insight into the highly coupled problem, we conduct a combined analytical, numerical and experimental analysis on a simplified and reduced problem. Ex- perimentally, we consider an isolated turbulent jet subject to an incident transverse normal shock. The response of the jet column is experimentally investigated using cinematographic Schlieren imaging. From a numerical point of view, we constructed a model of the problem using a variable property, 1-D, multi-isentropic method of characteristics formulation that is able to capture the interaction of an incident shock wave with a stratified flow, as well as the induced flow field and the system of reflected compression/rarefaction waves that propagate in a direction opposite to that of the incident shock. The model is compared to equivalent experimental results to assess their validity. Computations from these models capture important physical phenomena observed in experiments and produce results that qualitatively agree with experimental measures of shock distortion and the formation of reflected waves.

Chacon, Fabian↗
DOE OSTI2021

A Computationally Efficient Algorithm for Computing Convex Hull Prices

Electricity markets worldwide allow participants to bid non-convex production offers. While non-convex offers can more accurately reflect a resource's capabilities, they create challenges for market clearing processes. For example, system operators may execute side payments when a participant’s cost is not covered through energy sale settlements from locational marginal pricing schemes, or when a participant incurs lost opportunity costs to follow the dispatch signal. Convex hull pricing minimizes these and other types of side payments while providing uniform (i.e., locationally and temporally consistent) prices. However, computing convex hull prices involves solving either a large-scale linear program - which in turn requires explicit descriptions of market participants’ convex hulls -or the Lagrangian dual of the corresponding non-convex scheduling problem. Here, we propose a computationally feasible and industrially scalable Benders decomposition approach to computing convex hull prices at least an order of magnitude faster than the current state-of-the-art while leveraging recent advances in convex hull formulations for thermal generating units.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2014

Critical Configuration and Physics Measurements for Beryllium Reflected Assemblies of U(93.15)O 2 Fuel Rods (1.506-cm Pitch and 7-Tube Clusters)

Cadmium ratios were measured with enriched uranium metal foils at various locations in the assembly with the fuel tube at the 1.506-cm spacing. They are described in the following subsections. The experiment configuration was the same as the first critical configuration described in HEU-COMP-FAST-004 (Case 1). The experimenter placed 0.75-cm-diameter × 0.010-cm-thick 93.15%-235U-enriched uranium metal foils with and without 0.051-cm-thick cadmium covers at various locations in the core and top reflector. One part of the cadmium cover was cupshape and contained the uranium foil. The other part was a lid that fit over the exposed side of the foil when it was in the cup shaped section of the cover. As can be seen in the logbook, two runs were required to obtain all the measurements necessary for the cadmium ratio. The bare foil measurements within the top reflector were run first as part of the axial foil activation measurements. The results of this run are used for both the axial activation results and the cadmium ratios. Cadmium covered foils were then placed at the same location through the top reflector in a different run. Three pairs of bare and cadmium covered foils were also placed through the core tank. One pair was placed at the axial center of a fuel tube 11.35 cm from the center of the core. Two pairs of foils were placed on top of fuel tubes 3.02 and 12.06 cm from the center of the core. The activation of the uranium metal foils was measured after removal from the assembly using two lead shielded NaI scintillation detectors as follows. The NaI scintillators were carefully matched and had detection efficiencies for counting delayed-fission-product gamma rays with energies above 250 KeV within 5%. In all foil activation measurements, one foil at a specific location was used as a normalizing foil to remove the effects of the decay of fission products during the counting measurements with the NaI detectors. The normalization foil was placed on one NaI scintillator and the other foil on the other NaI detector and the activities measured simultaneously. The activation of a particular foil was compared to that of the normalization foil by dividing the count rate for each foil by that of the normalization foil. To correct for the differing efficiencies of the two NaI detectors, the normalization foil was counted in Detector 1 simultaneously with the foil at position x in Detector 2, and then the normalization foil was counted simultaneously in Detector 2 with the foil from position x in Counter 1. The activity of the foil from position x was divided by the activity of the normalization foil counted simultaneously. This resulted in obtaining two values of the ratio that were then averaged. This procedure essentially removed the effect of the differing efficiencies of the two NaI detectors. Differing efficiencies of 10% resulted in errors in the ratios measured to less than 1%. The background counting rates obatined with the foils used for the measurements on the NaI detectors before their irradiation measurement were subtracted from all count rates. The results of the cadmium ratio measurements are given in Table 1.3-1 and Figure 1.3-1. “No correction has been made for self shielding in the foils” (Reference 3).

reactivity worth measurements↗
DOE OSTI2014

Treating the effect of interface reflections on superdiffusive spin transport in multilayer samples (invited)

Femtosecond laser-induced magnetization dynamics has recently been related to superdiffusive spin transport. With the aim to accurately compute spin superdiffusion in the complex geometries of layered heterostructures and free standing layers, we develop here a dedicated numerical scheme. We introduce a discretization technique to solve the superdiffusive equation numerically on a time and space grid. The discretization scheme facilitates an explicit treatment of the total reflection at the vacuum-material surfaces as well as of partial reflections at the interfaces between two different materials. The advantages of the numerical technique are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Editorial: Advances in computational molecular biophysics

This special issue of BBA is dedicated to Dr. Jeremy C. Smith on the occasion of his 60th birthday and his more than three decades as a practitioner of computational molecular biophysics. The special issue showcases cutting-edge work in computational molecular biophysics. The senior authors of the manuscripts in this issue are Dr. Smith’s previous or present collaborators. Their articles reflect Dr. Smith’s distinguished career integrating experimental and molecular simulation approaches into a unified description of the function, structure, and dynamics of biomolecules. Each of the articles presented here illustrates one aspect of the broad nature of computational molecular biophysics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Mechanisms dominating thixotropy in limestone calcined clay cement (LC3)

Limestone calcined clay cement (LC3) is a green binder with great practical importance for the cement industry. Growing application has increased the need to understand the mechanisms governing its thixotropy for better control of workability. While formation of C-S-H bridges is understood to dominate the thixotropy of ordinary Portland cement, LC3 paste displayed unique thixotropy properties. In this study, focused beam reflectance measurement, zeta potential, 1H nuclear magnetic resonance relaxometry and micro X-ray computed tomography were used to track the colloidal interaction and hydration extent within LC3 paste. Results showed that flocculation due to the negative surface charge and water affinity of calcined clay appears to be the dominating factor. This leads to a reduction of water available to contribute to fluidity of the paste and, in turn, governing the development of thixotropy over time. In addition, the dilution effect due to high clinker substitution diminishes thixotropy growth with time.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A crystal plasticity finite element model embedding strain-rate sensitivities inherent to deformation mechanisms: Application to alloy AZ31

We report the fundamental power-law relationship representing the flow rule in crystal visco-plasticity ensures uniqueness in the selection of slip systems accommodating imposed plastic strain-rates. The power-law relationship also introduces an artificially high strain-rate sensitivity in crystal plasticity simulations, unless a high value of the power-law exponent is used. However, the use of high values for the exponent is limited by numerical tractability. This paper presents a numerical method implemented in a crystal plasticity finite element (CPFE) model for embedding any value of the power-law exponent reflecting the true material strain-rate sensitivity. Importantly, the method does not increase computation time involved in the simulations. The enhanced CPFE model is used to interpret and predict a complex strain-rate sensitive response and microstructural evolution of AZ31 Mg alloy. Measured values of strain-rate sensitivity for slip and twinning modes are used in the simulations. Calculations show that the model successfully captures the phenomena pertaining to the effect of changing applied strain-rate on the mechanical response including flow stress and evolution of texture and twinning for a broad range of strain-rates ranging from 10 -3 s -1 to 10 3 s -1 and loading orientations in tension and compression. It is shown that such predictions are a consequence of not only relative amounts of slip and twinning activities driven by a set of accurately characterized hardening law parameters but also values of the strain-rate sensitivities inherent to individual deformation mechanisms. Besides, the model validates the measured strain-rate dependency of deformation mechanisms while accurately reproducing the mechanical data. Hence, the model can be used to verify and further refine or infer measured strain-rate sensitivity per deformation mechanism by reproducing experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Fast multiscale Gaussian beam methods for wave equations in bounded convex domains

Motivated by fast multiscale Gaussian wavepacket transforms and multiscale Gaussian beam methods which were originally designed for pure initial-value problems of wave equations, we develop fast multiscale Gaussian beam methods for initial boundary value problems of wave equations in bounded convex domains in the high frequency regime. To compute the wave propagation in bounded convex domains, we have to take into account reflecting multiscale Gaussian beams, which are accomplished by enforcing reflecting boundary conditions during beam propagation and carrying out suitable reflecting beam summation. To propagate multiscale beams efficiently, we prove that the ratio of the squared magnitude of beam amplitude and the beam width is roughly conserved, and accordingly we propose an effective indicator to identify significant beams. We also prove that the resulting multiscale Gaussian beam methods converge asymptotically. Numerical examples demonstrate the accuracy and efficiency of the method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Collaborative Project. 3D Radiative Transfer Parameterization Over Mountains/Snow for High-Resolution Climate Models. Fast physics and Applications

Under the support of the aforementioned DOE Grant, we have made two fundamental contributions to atmospheric and climate sciences: (1) Develop an efficient 3-D radiative transfer parameterization for application to intense and intricate inhomogeneous mountain/snow regions. (2) Innovate a stochastic parameterization for light absorption by internally mixed black carbon and dust particles in snow grains for understanding and physical insight into snow albedo reduction in climate models. With reference to item (1), we divided solar fluxes reaching mountain surfaces into five components: direct and diffuse fluxes, direct- and diffuse-reflected fluxes, and coupled mountain-mountain flux. “Exact” 3D Monte Carlo photon tracing computations can then be performed for these solar flux components to compare with those calculated from the conventional plane-parallel (PP) radiative transfer program readily available in climate models. Subsequently, Parameterizations of the deviations of 3D from PP results for five flux components are carried out by means of the multiple linear regression analysis associated with topographic information, including elevation, solar incident angle, sky view factor, and terrain configuration factor. We derived five regression equations with high statistical correlations for flux deviations and successfully incorporated this efficient parameterization into WRF model, which was used as the testbed in connection with the Fu-Liou-Gu PP radiation scheme that has been included in the WRF physics package. Incorporating this 3D parameterization program, we conducted simulations of WRF and CCSM4 to understand and evaluate the mountain/snow effect on snow albedo reduction during seasonal transition and the interannual variability for snowmelt, cloud cover, and precipitation over the Western United States presented in the final report. With reference to item (2), we developed in our previous research a geometric-optics surface-wave approach (GOS) for the computation of light absorption and scattering by complex and inhomogeneous particles for application to aggregates and snow grains with external and internal mixing structures. We demonstrated that a small black (BC) particle on the order of 1 μm internally mixed with snow grains could effectively reduce visible snow albedo by as much as 5–10%. Following this work and within the context of DOE support, we have made two key accomplishments presented in the attached final report.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Spinning Dust Emission from Circumstellar Disks and Its Role In Excess Microwave Emission

Electric dipole emission from rapidly spinning polycyclic aromatic hydrocarbons (PAHs) is widely believed to be an origin of anomalous microwave emission (AME), but recently it has encountered a setback owing to the noncorrelation of AME with PAH abundance seen in a full-sky analysis. Microwave observations for specific regions with well-constrained PAH features would be crucial to test the spinning dust hypothesis. In this paper, we present physical modeling of microwave emission from spinning PAHs from protoplanetary disks (PPDs) around Herbig Ae/Be stars and T Tauri stars where PAH features are well observed. Guided by the presence of 10 μm silicate features in some PPDs, we also model microwave emission from spinning nanosilicates. Thermal emission from big dust grains is computed using the Monte Carlo radiative transfer code (radmc-3d). Our numerical results reflect that microwave emission from either spinning PAHs or spinning nanosilicates dominates over thermal dust at frequencies ν < 60 GHz, even in the presence of significant grain growth. Lastly, we attempt to fit millimeter–centimeter observational data with both thermal dust and spinning dust for several disks around Herbig Ae/Be stars that exhibit PAH features and find that spinning dust can successfully reproduce the observed excess microwave emission (EME). Future radio observations with ngVLA, SKA, and ALMA Band 1 would be valuable for elucidating the origin of EME and potentially open a new window for probing nanoparticles in circumstellar disks.

79 ASTRONOMY AND ASTROPHYSICS↗