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All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

Entropy Generation/Availability Energy Loss Analysis Inside MIT Gas Spring and "Two Space" Test Rigs

The results of the entropy generation and availability energy loss analysis under conditions of oscillating pressure and oscillating helium gas flow in two Massachusetts Institute of Technology (MIT) test rigs piston-cylinder and piston-cylinder-heat exchanger are presented. Two solution domains, the gas spring (single-space) in the piston-cylinder test rig and the gas spring + heat exchanger (two-space) in the piston-cylinder-heat exchanger test rig are of interest. Sage and CFD-ACE+ commercial numerical codes are used to obtain 1-D and 2-D computer models, respectively, of each of the two solution domains and to simulate the oscillating gas flow and heat transfer effects in these domains. Second law analysis is used to characterize the entropy generation and availability energy losses inside the two solution domains. Internal and external entropy generation and availability energy loss results predicted by Sage and CFD-ACE+ are compared. Thermodynamic loss analysis of simple systems such as the MIT test rigs are often useful to understand some important features of complex pattern forming processes in more complex systems like the Stirling engine. This study is aimed at improving numerical codes for the prediction of thermodynamic losses via the development of a loss post-processor. The incorporation of loss post-processors in Stirling engine numerical codes will facilitate Stirling engine performance optimization. Loss analysis using entropy-generation rates due to heat and fluid flow is a relatively new technique for assessing component performance. It offers a deep insight into the flow phenomena, allows a more exact calculation of losses than is possible with traditional means involving the application of loss correlations and provides an effective tool for improving component and overall system performance.

Ebiana, Asuquo B.↗
DOE OSTI2023

A semiempirical transparency model for dual energy cargo radiography applications

Cargo containers passing through ports are scanned by non-intrusive inspection systems to search for concealed illicit materials. By using two photon beams with different energy spectra, dual energy inspection systems are sensitive to both the area density and the atomic number of cargo contents. Most literature on the subject assumes a simple exponential attenuation model for photon intensity in which only free streaming photons are detected. However, this approximation neglects second order effects such as scattering, leading to a biased model and thus incorrect material predictions. This work studies the accuracy of the free streaming model by comparing it to simulation outputs, finding that the model shows poor atomic number reconstruction accuracy at high- Z and suffers significantly if the source energy spectra and detector response function are not known exactly. To address these challenges, this work introduces a semiempirical transparency model which modifies the free streaming model by rescaling different components of the mass attenuation coefficient, allowing the model to capture secondary effects ignored by the free streaming model. The semiempirical model displays improvement agreement with simulated results at high- Z and shows excellent extrapolation to materials and thicknesses which were not included during the calibration step. Furthermore, this work demonstrates that the semiempirical model yields accurate atomic number predictions even when the source spectra and detector response are not known exactly. In conclusion, using the semiempirical model, manufacturers can perform a simple calibration to enable more precise Z reconstruction capabilities, which has the potential to significantly improve the performance of existing dual energy radiographic systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1995

Effect of mesh distortion on the accuracy of transverse shear stresses and their sensitivity coefficients in multilayered composites

A study is made of the effect of mesh distortion on the accuracy of transverse shear stresses and their first-order and second-order sensitivity coefficients in multilayered composite panels subjected to mechanical and thermal loads. The panels are discretized by using a two-field degenerate solid element, with the fundamental unknowns consisting of both displacement and strain components, and the displacement components having a linear variation throughout the thickness of the laminate. A two-step computational procedure is used for evaluating the transverse shear stresses. In the first step, the in-plane stresses in the different layers are calculated at the numerical quadrature points for each element. In the second step, the transverse shear stresses are evaluated by using piecewise integration, in the thickness direction, of the three-dimensional equilibrium equations. The same procedure is used for evaluating the sensitivity coefficients of transverse shear stresses. Numerical results are presented showing no noticeable degradation in the accuracy of the in-plane stresses and their sensitivity coefficients with mesh distortion. However, such degradation is observed for the transverse shear stresses and their sensitivity coefficients. The standard of comparison is taken to be the exact solution of the three-dimensional thermoelasticity equations of the panel.

Noor, Ahmed K.↗
NASA NTRS1994

Transverse shear stresses and their sensitivity coefficients in multilayered composite panels

A computational procedure is presented for the accurate determination of transverse shear stresses and their sensitivity coefficients in flat multilayered composite panels subjected to mechanical and thermal loads. The sensitivity coefficients measure the sensitivity of the transverse shear stresses to variations in the different lamination and material parameters of the panel. The panel is discretized by using either a three-field mixed finite element model based on a two-dimensional first- order shear deformation plate theory or a two-field degenerate solid element with each of the displacement components having a linear variation throughout the thickness of the laminate. The evaluation of transverse shear stresses can be conveniently divided into two phases. The first phase consists of using a superconvergent recovery technique for evaluating the in-plane stresses in the different layers. In the second phase, the transverse shear stresses are evaluated by using piecewise integration, in the thickness direction, of the three-dimensional equilibrium equations. The same procedure is used for evaluating the sensitivity coefficients of the transverse shear stresses. The effectiveness of the computational procedure is demonstrated by means of numerical examples of multilayered cross-ply panels subjected to transverse loading, uniform temperature change, and uniform temperature gradient through the thickness of the panel. In each case the standard of the comparison is taken to be the exact solution of the three dimensional thermoelasticity equations of the panel.

Noor, Ahmed K.↗
NASA NTRS1995

Flow-aligned jets in the magnetospheric cusp: Results from the Geospace Environment Modeling Pilot program

The extended flight of the Airborne Ionospheric Observatory during the Geospace Environment Modeling (GEM) Pilot program on January 16, 1990, allowed continuous all-sky monitoring of the two-dimensional ionospheric footprint of the northward interplanetary magnetic field (IMF) cusp in several wavelengths. Especially important in determining the locus of magnetosheath electron precipitation was the 630.0-nm red line emission. The most striking morphological change in the images was the transient appearance of zonally elongated regions of enhanced 630.0-nm emission which resembled 'rays' emanating from the centroid of the precipitation. The appearance of these rays was strongly correlated with the Y component of the IMF: when the magnitude of B(sub y) was large compared to B(sub z), the rays appeared; otherwise, the distribution was relatively unstructured. Late in the flight the field of view of the imager included the field of view of flow measurements from the European incoherent scatter radar (EISCAT). The rays visible in 630.0-nm emission exactly aligned with the position of strong flow jets observed by EISCAT. We attribute this correspondence to the requirement of quasi-neutrality; namely, the soft electrons have their largest precipitating fluxes where the bulk of the ions precipitate. The ions, in regions of strong convective flow, are spread out farther along the flow path than in regions of weaker flow. The occurrence and direction of these flow bursts are controlled by the IMF in a manner consistent with newly opened flux tubes; i.e., when absolute value of B(sub y) greater than absolute value of B(sub z), tension in the reconnected field lines produce east-west flow regions downstream of the ionospheric projection of the x line. We interpret the optical rays (flow bursts), which typically last between 5 and 15 min, as evidence of periods of enhanced dayside (or lobe) reconnection when absolute value of B(sub y) greater than absolute value of B(sub z). The length of the reconnection pulse is difficult to determine, however, since strong zonal flows would be expected to persist until the tension force in the field line has decayed, even if the duration of the enhanced reconnection was relatively short.

Weiss, L. A.↗
NASA NTRSDate not supplied

Preliminary Results Cycling GEOS-JEDI with GSI-based Background Errors

The first phase of transitioning the NASA GMAO GEOS atmospheric data assimilation capabilities to JEDI involves the replacement of the Grid-point Statistical Interpolation (GSI) with a corresponding JEDI analysis. This includes taking JEDI's Unified Observation Operator (UFO), its underlying dependencies, and the JEDI solver that enables a hybrid 4DEnVar strategy similar to what is used in the current GEOS-GSI system. Variational analysis involves at least two main components associated with the observation and background cost function terms. The first is directly related to the UFO, which is being carefully validated in a joint collaboration between GMAO and NCEP to demonstrate consistency with corresponding observations usage in GSI. The second component is the background term, which in a hybrid system involves the ability to set up both a climatologically-based term and an ensemble-based term. JEDI provides the means to implement both terms through its BUMP component. Use of BUMP would require a complete re-tune of both climatological and ensemble, which is a non-trivial exercise we would prefer to avoid. As an alternative, the work here studies the results of interfacing the GSI-background error capability (GSIBEC) into JEDI through SABER. With this, the exact same background error covariance formulation used in GSI can be employed in JEDI without need for re-tuning. This brief summary covers the work done to interface GSIBEC into JEDI and shows preliminary results where the background error covariances of the control (GEOS-GSI) and experiment (GEOS-JEDI) are identical in corresponding cycling experiments. The cycling exercise is obviously preliminary and so much can be expected from GEOS-JEDI when compared to GEOS-GSI. There is still a number of features that need closer attention and although in some cases in principle ready to cycle have been intentionally either turned off or not fully exercised (e.g., VarBC is applied but not cycled). Other features are still pending implementation, one such example is the implementation of the Tangent Linear Normal Mode Constraint. Still, results are quite encouraging as hopefully the discussion here illustrates.

Ricardo Todling↗
NASA NTRS2017

Science in a Team Environment (AKA, How to Play Nicely with Others)

So you want to do NASA funded research in a spaceflight analog? There are several things about participating in an HRP managed analog that may be different from the way you normally do work in your laboratory. The purpose of this presentation is to highlight those differences and explain some of the unique aspects of doing this research. Participation in an HRP funded analog study complement, even if initially selected for funding, is not automatic and involves numerous actions from ISSMP, HRP, and the PI. There are steps that have to be taken and processes to follow before approval and ISSMP-FA integration. After the proposal and acceptance process the Investigator works closely with the Flight Analog team to ensure full integration of their study requirements into a compliment. A complement is comprised of a group of studies requiring a common platform and/or scenario that are able to be integrated on a non-interference basis for implementation. Full integration into the analog platform can be broken down into three phases: integration, preparation, and implementation. These phases occur in order with some overlap in the integration and preparation phase. The ISSMP-FA team integrates, plans and implements analog study complements. Properly defining your research requirements and getting them documented is one of the most critical components to ensure successful integration and implementation of your study, but is also one of the most likely to be neglected by PIs. Requirements that are not documented, or that are documented poorly are unlikely to get done, no matter how much you push. The process to document requirements is two-fold, consisting of an initial individual requirements integration and then a compliment requirements integration. Understanding the requirements in detail and early ensures that the science is not compromised by outside influences. This step is vital to the integration, preparation, and implementation phases. The individual requirements integration is the first step in ensuring that the research fits into an available analog platform or allows for the Flight Analog team to provide information on structural study changes for participation in the analog. At this early point investigators need to understand exactly what their requirements are to produce relevant data and convey their must have needs to the Flight Analog team. The fluid nature of analog platforms allow for minor alterations to the operational structure. Participation in analog research requires flexibility from the investigator to ensure implementation of their research into a flight like analog platform. The compliment integration requires plasticity; investigators are asked to work closely with one another and the Flight Analog team to combine research studies into a single study plan. This study plan's ultimate goal is to facilitate multiple study participation with minimal scientific impact to each individual study. The Flight Analogs team works to find the best compromise for all parties while protecting the flight like atmosphere of a particular analog. Additional restrictions, limitations and constraints may be required by the analog in order to make all of the science work. Many studies need to be combined into each complement and there are a limited number of hours available for data collection. Through data/sample sharing, we can reduce the burden on the test subject, while usually avoiding significant science impacts. Restrictions on food, exercise, medications and sleep cycle are important to consider for your research.

Platts, S. H.↗
NASA NTRS1990

Aerodynamics support of research instrument development

A new velocimetry system is currently being developed at NASA LaRC. The device, known as a Doppler global velocimeter (DGV), can record three velocity components within a plane simultaneously and in near real time. To make measurements the DGV, like many other velocimetry systems, relies on the scattering of light from numerous small particles in a flow field. The particles or seeds are illuminated by a sheet of laser light and viewed by two CCD cameras. The scattered light from the particles will have a frequency which is a function of the source laser light frequency, the viewing angle, and most importantly the seed velocities. By determining the scattered light intensity the velocity can be measured at all points within the light sheet simultaneously. Upon completion of DGV component construction and initial check out a series of tests in the Basic Aerodynamic Research (wind) Tunnel (BART) are scheduled to verify instrument operation and accuracy. If the results are satisfactory, application of the DGV to flight measurements on the F-18 High Alpha Research Vehicle (HARV) are planned. The DGV verification test in the BART facility will utilize a 75 degree swept delta wing model. A major task undertaken this summer included evaluation of previous results for this model. A specific series of tests matching exactly the previous tests and exploring new DGV capabilities were developed and suggested. Another task undertaken was to study DGV system installation possibilities in the F-18 HARV aircraft. In addition, a simple seeding system modification was developed and utilized to make Particle Imaging Velocimetry (PIV) measurements in the BART facility.

Miller, L. Scott↗
NASA NTRS1992

Orbit-determination performance of Doppler data for interplanetary cruise trajectories. Part 2: 8.4-GHz performance and data-weighting strategies

A consider error covariance analysis was performed in order to investigate the orbit-determination performance attainable using two-way (coherent) 8.4-GHz (X-band) Doppler data for two segments of the planned Mars Observer trajectory. The analysis includes the effects of the current level of calibration errors in tropospheric delay, ionospheric delay, and station locations, with particular emphasis placed on assessing the performance of several candidate elevation-dependent data-weighting functions. One weighting function was found that yields good performance for a variety of tracking geometries. This weighting function is simple and robust; it reduces the danger of error that might exist if an analyst had to select one of several different weighting functions that are highly sensitive to the exact choice of parameters and to the tracking geometry. Orbit-determination accuracy improvements that may be obtained through the use of calibration data derived from Global Positioning System (GPS) satellites also were investigated, and can be as much as a factor of three in some components of the spacecraft state vector. Assuming that both station-location errors and troposphere calibration errors are reduced simultaneously, the recommended data-weighting function need not be changed when GPS calibrations are incorporated in the orbit-determination process.

Ulvestad, J. S.↗
NASA NTRS2003

Kalman Filtering with Inequality Constraints for Turbofan Engine Health Estimation

Kalman filters are often used to estimate the state variables of a dynamic system. However, in the application of Kalman filters some known signal information is often either ignored or dealt with heuristically. For instance, state variable constraints (which may be based on physical considerations) are often neglected because they do not fit easily into the structure of the Kalman filter. This paper develops two analytic methods of incorporating state variable inequality constraints in the Kalman filter. The first method is a general technique of using hard constraints to enforce inequalities on the state variable estimates. The resultant filter is a combination of a standard Kalman filter and a quadratic programming problem. The second method uses soft constraints to estimate state variables that are known to vary slowly with time. (Soft constraints are constraints that are required to be approximately satisfied rather than exactly satisfied.) The incorporation of state variable constraints increases the computational effort of the filter but significantly improves its estimation accuracy. The improvement is proven theoretically and shown via simulation results. The use of the algorithm is demonstrated on a linearized simulation of a turbofan engine to estimate health parameters. The turbofan engine model contains 16 state variables, 12 measurements, and 8 component health parameters. It is shown that the new algorithms provide improved performance in this example over unconstrained Kalman filtering.

Simon, Dan↗
DOE OSTI2024

Mechanistic Studies of a Primitive Homolog of Nitrogenase Involved in Coenzyme F430 Biosynthesis

Methyl-coenzyme M reductase (MCR) is the key enzyme in the biological formation and anaerobic oxidation of methane (AOM). Methane is a potent greenhouse gas and the major component of natural gas. Given the abundance of natural gas reserves in remote areas, there is great current interest in a scalable bio-based process for the conversion of methane to liquid fuel or other high-value commodity chemicals. MCR holds much promise for use in such a methane bioconversion strategy. However, MCR cannot currently be produced in an active form in a heterologous host, due in large part to the lack of genetic and biochemical information about the production of holo MCR. In an effort to overcome this deficiency, our laboratory elucidated the biosynthetic pathway of the unique nickel-containing coenzyme of MCR, F430. The key step in coenzyme F430 biosynthesis (Cfb) was found to involve an unprecedented reductive cyclization reaction that converts Ni-sirohydrochlorin a , c -diamide to 15,17 3 -seco-F430-17 3 -acid. This remarkable transformation, which involves a 6-electron reduction of the isobacteriochlorin ring system, cyclization of the c -acetamide side chain to form a γ-lactam ring, and the formation of 7 stereocenters, is catalyzed by a primitive homolog of nitrogenase (CfbCD). Nitrogenase is a two-component metalloenzyme that catalyzes the ATP-dependent reduction of dinitrogen to ammonia (nitrogen fixation). Homologs of nitrogenase are also involved in the biosynthesis of the photosynthetic pigments chlorophyll and bacteriochlorophyll. Phylogenetic analysis of the CfbCD complex suggests that it is representative of a more ancient lineage of the nitrogenase superfamily, and a thorough investigation of its structure and function is likely to shed light on the mechanisms and evolution of these important metalloenzymes that catalyze multi-electron redox reactions. Moreover, a detailed understanding of the mechanism of the CfbCD complex may aid in the development of specific inhibitors to help reduce natural greenhouse gas emissions and can be exploited for the heterologous production of MCR for methane bioconversion. Towards these goals, the following Specific Aims will be pursued to determine the: 1) Identity of the CfbCD reaction product. The exact reaction catalyzed by CfbCD, including the number of electrons transferred and whether it involves enzymatic cyclization, is unclear. Several approaches, including reaction stoichiometry measurements, spectroelectrochemistry, and magnetic resonance spectroscopy will be applied to elucidate the structure of the reaction product and establish whether CfbCD is a reductase or reductive cyclase. 2) Structure, conformational dynamics, and oligomerization state changes of CfbCD. Significant insight into the mechanism and allosteric regulation of CfbCD can be obtained by assessing changes in the structure and dynamics of the complex during the catalytic cycle. To accomplish this, a combination of size-exclusion chromatography, hydrogen-deuterium exchange mass spectrometry, molecular dynamics simulations, and high-resolution structural methods will be employed. 3) Source, order, and stereochemistry of proton additions during CfbCD catalysis. Details regarding the order and stereochemistry of proton additions during the CfbCD reaction will be uncovered using a combined spectroscopic and computational approach. Complementary mechanistic studies employing site-directed mutagenesis and substrate analogs will establish the identity of active site acid residues and the possible involvement of substrate-assisted catalysis during the CfbCD reaction.

09 BIOMASS FUELS↗
NASA NTRS2020

Integrated Silicon Platform for Co-planar Design of Vertically Stacked 2.06 THz Mixer Module

The process for fabricating and utilizing the threedimensional Si stack receiver front-end is described in this paper. The capability to have exact dimensionality becomes essential as frequency scales due to the complexity arising in assembly and finer tolerances. Total process yields can be improved through Si fabrication by verifying achievement of specified tolerances lithographically and compatibility to rapid process changes and design fine-tuning. The integrated Si platform with the mounted device is shown in Figure 1. Signal I/O and alignment modalities enable lownoise measurements. Silicon micromachining provides the necessary accuracy for integration at the several THz regime. Particularly, processing and etch recipes have demonstrated smooth surfaces of < 1 μm surface roughness. In consideration is pre-compensating for minute offsets, matching mechanical strain on all interfaces, and including passive alignment verification in the design. As compared to metal blocks, computer numerical controlled (CNC) milling can produce slight burrs in the interfaces resulting in misalignment and resultant strain between two pieces of components. Furthermore, Si integration can make possible arrays of pixel transceivers through compact subsystems for the purpose of measuring multiple lines of spectral content simultaneously in space.

Mehdi, Imran↗
NASA NTRS1984

Fourier analysis of polar cap electric field and current distributions

A theoretical study of high-latitude electric fields and currents, using analytic Fourier analysis methods, is conducted. A two-dimensional planar model of the ionosphere with an enhanced conductivity auroral belt and field-aligned currents at the edges is employed. Two separate topics are treated. A field-aligned current element near the cusp region of the polar cap is included to investigate the modifications to the convection pattern by the east-west component of the interplanetary magnetic field. It is shown that a sizable one-cell structure is induced near the cusp which diverts equipotential contours to the dawnside or duskside, depending on the sign of the cusp current. This produces characteristic dawn-dusk asymmetries to the electric field that have been previously observed over the polar cap. The second topic is concerned with the electric field configuration obtained in the limit of perfect shielding, where the field is totally excluded equatorward of the auroral oval. When realistic field-aligned current distributions are used, the result is to produce severely distorted, crescent-shaped equipotential contours over the cap. Exact, analytic formulae applicable to this case are also provided.

Barbosa, D. D.↗
NASA NTRS1998

Radio-Frequency Illuminated Superconductive Disks: Reverse Josephson Effects and Implications for Precise Measuring of Proposed Gravity Effects

We have previously reported results using a high precision gravimeter to probe local gravity changes in the neighborhood of large bulk-processed high-temperature superconductors. It have been indicated three essential components to achieve anomalous gravity effects, namely large, two-layer high-temperature YBCO superconductors, magnetic levitation and AC input in the form of radio-frequency (RF) electromagnetic fields. We report experiments on RF-illuminated (1-15 MHz) superconducting disks with corresponding gravity readings indicating an apparent increase in observed gravity of approximately 3-5 x l0(exp -5)cm/sq s, above and to the side of the superconductor. In this preliminary study, RF- illumination is achieved using a series of large radius (15 cm) spiral antenna with RF power inputs equal to or greater than 90 W. The observed gravitational modification range is significantly lower than the 2.1% gravity modification. The error analyses of thermal and electromagnetic interference in a magnetically shielded gravimeter with vacuum enclosures, Faraday cages and shielded instrument leads, are outlined both experimentally and theoretically. The nearly exact correspondence between the peak gravity effects reported and the well-known peak in AC resistance in superconductors (2-7 MHz, owing to reverse Josephson quantum effects) suggests that electrical resistance will arise in this frequency range and subsequently any trapped magnetic fields in the superconductor may disperse partially into the measuring instrument's local environment. Implications for propulsion initiatives and RF-heating in superconductors will be discussed.

Noever, David A.↗
NASA NTRS2013

Optical Device for Converting a Laser Beam into Two Co-aligned but Oppositely Directed Beams

Optical systems consisting of a series of optical elements require alignment from the input end to the output end. The optical elements can be mirrors, lenses, sources, detectors, or other devices. Complex optical systems are often difficult to align from end-to-end because the alignment beam must be inserted at one end in order for the beam to traverse the entire optical path to the other end. The ends of the optical train may not be easily accessible to the alignment beam. Typically, when a series of optical elements is to be aligned, an alignment laser beam is inserted into the optical path with a pick-off mirror at one end of the series of elements. But it may be impossible to insert the beam at an end-point. It can be difficult to locate the pick-off mirror at the desired position because there is not enough space, there is no mounting surface, or the location is occupied by a source, detector, or other component. Alternatively, the laser beam might be inserted at an intermediate location (not at an end-point) and sent, first in one direction and then the other, to the opposite ends of the optical system for alignment. However, in this case, alignment must be performed in two directions and extra effort is required to co-align the two beams to make them parallel and coincident, i.e., to follow the same path as an end-to-end beam. An optical device has been developed that accepts a laser beam as input and produces two co-aligned, but counter-propagating beams. In contrast to a conventional alignment laser placed at one end of the optical path, this invention can be placed at a convenient position within the optical train and aligned to send its two beams simultaneously along precisely opposite paths that, taken together, trace out exactly the same path as the conventional alignment laser. This invention allows the user the freedom to choose locations within the optical train for placement of the alignment beam. It is also self-aligned by design and requires almost no adjustment.

Jennings, Donald↗
NASA NTRS2012

Test of Shi et al. Method to Infer the Magnetic Reconnection Geometry from Spacecraft Data: MHD Simulation with Guide Field and Antiparallel Kinetic Simulation

When analyzing data from an array of spacecraft (such as Cluster or MMS) crossing a site of magnetic reconnection, it is desirable to be able to accurately determine the orientation of the reconnection site. If the reconnection is quasi-two dimensional, there are three key directions, the direction of maximum inhomogeneity (the direction across the reconnection site), the direction of the reconnecting component of the magnetic field, and the direction of rough invariance (the "out of plane" direction). Using simulated spacecraft observations of magnetic reconnection in the geomagnetic tail, we extend our previous tests of the direction-finding method developed by Shi et al. (2005) and the method to determine the structure velocity relative to the spacecraft Vstr. These methods require data from four proximate spacecraft. We add artificial noise and calibration errors to the simulation fields, and then use the perturbed gradient of the magnetic field B and perturbed time derivative dB/dt, as described by Denton et al. (2010). Three new simulations are examined: a weakly three-dimensional, i.e., quasi-two-dimensional, MHD simulation without a guide field, a quasi-two-dimensional MHD simulation with a guide field, and a two-dimensional full dynamics kinetic simulation with inherent noise so that the apparent minimum gradient was not exactly zero, even without added artificial errors. We also examined variations of the spacecraft trajectory for the kinetic simulation. The accuracy of the directions found varied depending on the simulation and spacecraft trajectory, but all the directions could be found within about 10 for all cases. Various aspects of the method were examined, including how to choose averaging intervals and the best intervals for determining the directions and velocity. For the kinetic simulation, we also investigated in detail how the errors in the inferred gradient directions from the unmodified Shi et al. method (using the unperturbed gradient) depended on the amplitude of the calibration errors. For an accuracy of 3 for the maximum gradient direction, the calibration errors could be as large as 3% of reconnection magnetic field, while for the same accuracy for the minimum gradient direction, the calibration errors could only be as large as 0.03% of the reconnection magnetic field. These results suggest that the maximum gradient direction can normally be determined by the unmodified Shi et al. method, while the modified method or some other method must be used to accurately determine the minimum gradient direction. The structure velocity was found with magnitude accurate to 2% and direction accurate to within 5%.

Denton, R.↗
DOE OSTI2025

Evaluating an Earth system model from a water manager perspective

Abstract. The large spatial scale of global Earth system models (ESMs) is often cited as an obstacle to using the output by water resource managers in localized decisions. Recent advances in computing have improved the fidelity of hydrological responses in ESMs through increased connectivity between model components. However, the models are seldom evaluated for their ability to reproduce metrics that are important for and resonate with practitioners or that allow practitioners to situate higher-resolution model outputs within a cascade of uncertainty stemming from different models and scenarios. We draw on the combined experience of the author team and water manager workshop participants to identify salient water management metrics and evaluate whether they are credibly reproduced over the conterminous USA by the Community Earth System Model v2 (CESM2) Large Ensemble. We find that, while the exact values may not match the observations, aspects such as interannual variability can be reproduced by CESM2 for the mean wet day precipitation and length of dry spells. CESM2 also captures the proportion of total annual precipitation that derives from the heaviest rain days in watersheds that are not snow-dominated. Aggregating the 7 d mean daily runoff to two-digit Hydrological Unit Code (HUC2) watersheds also shows that rain-dominated regions capture the timing and interannual variability of annual maximum and minimum flows. We conclude that there is potential for far greater use of large-ensemble ESMs, such as CESM2, in long-range water management decisions to supplement high-resolution regional projections.

Tye, Mari R. (ORCID:0000000324911020)↗
DOE OSTI2023

Coupled Cluster Study of the Heats of Formation of UF 6 and the Uranium Oxyhalides, UO 2 X 2 (X = F, Cl, Br, I, and At)

The atomization enthalpies of the U(VI) species UF6 and the uranium oxyhalides UO 2 X 2 (X=F, Cl, Br, I, At) were calculated using a composite relativistic Feller-Peterson-Dixon (FPD) approach based on scalar relativistic DKH3-CCSD(T) with extrapolations to the CBS limit. The inherent multideterminantal nature of the U atom was mitigated by utilizing the singly charged atomic cation in all calculations with correction back to the neutral asymptote via the accurate ionization energy of the U atom. The effects of SO coupling were recovered using full 4-component CCSD(T) with contributions due to the Gaunt Hamiltonian calculated using Dirac-Hartree-Fock. The final atomization enthalpy for UF 6 (752.2 kcal/mol) was within 2.5 kcal/mol of the experimental value, but unfortunately the latter carries a ±2.4 kcal/mol uncertainty that is predominantly due to the experimental uncertainty in the formation enthalpy of U atom. The analogous value for UO 2 F 2 (607.6 kcal/mol) was in nearly exact agreement with experiment, but the latter has a stated experimental uncertainty of ±4.3 kcal/mol. The FPD atomization enthalpy for UO 2 Cl 2 (540.4 kcal/mol) was within the experimental error limits of ±5.5 kcal/mol. FPD atomization energies for the non-U-containing molecules (used for reaction enthalpies) H 2 O and HX (X=F, Cl, Br, I, At) were within at most 0.3 kcal/mol of their experimental values where available. The FPD atomization enthalpies, together with FPD reaction enthalpies for two different reactions, were used to determine heats of formation for all species of this work with estimated uncertainties of ±4 kcal/mol. The calculated heat of formation for UF 6 (-511.0 kcal/mol) is within 2.5 kcal/mol of the accurately-known (±0.45 kcal/mol) experimental value.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗