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DOE OSTI2024

Machine-Learned Force Field Modeling of Metal Organic Frameworks for CO2 Direct Air Capture

To cope with legacy greenhouse gas emissions and to achieve net-zero emissions by 2050, the U.S. Department of Energy (DOE) is funding efforts to develop direct air capture (DAC), a method for removing CO2 directly from air. Metal organic frameworks (MOFs) have been studied as DAC sorbent materials because of their structural and chemical diversity. Thermodynamic calculations using classical force fields are often used to screen MOFs for their performance in separations such as CO2 capture. Machine-learned force fields (MLFFs) can use machine learning to form quantitative relationships between a material’s chemical structure and the forces and energies predicted by more accurate quantum mechanical calculations, such as dispersion-corrected density functional theory (DFT). These descriptions of forces and energies can be used to improve the accuracy of adsorption calculations. In this work, MLFF models were developed for MOFs to achieve DFT-level accuracy for the forces and energies associated with MOF flexibility and CO2 adsorption. These methods were parametrized based on thousands of DFT calculations of CO2 in flexible MOFs and used to predict MOF structural properties as well as CO2 adsorption properties.

Findley, John↗

NASA NTRS1974

Design, fabrication and acceptance testing of a zero gravity whole body shower

Recent research and development programs have established the ability of the zero gravity whole body shower to maintain a comfortable environment in which the crewman can safely cleanse and dry the body. The purpose of this program was to further advance the technology of whole body bathing and to demonstrate technological readiness including in-flight maintenance by component replacement for flight applications. Three task efforts of this program are discussed. Conceptual designs and system tradeoffs were accomplished in task 1. Task 2 involved the formulation of preliminary and final designs for the shower, while task 3 included the fabrication and test of the shower assembly. Particular attention is paid to the evaluation and correction of test anomalies during the final phase of the program.

Schumacher, E. A.↗

NASA NTRS2019

Trends in Human Spaceflight: Failure Tolerance, High Reliability and Correlated Failure History

In a half century of human spaceflight, NASA has continuously refined agency safety and reliability requirements in response to mission demands, critical failures, and technology development. Early spacecraft, including Mercury, Gemini and Apollo vehicles, were highly reliant on dissimilar redundancy and demonstrated test margins. Later programs, such as the reusable Space Transportation System (STS) and International Space Station (ISS), introduced probabilistic studies and isolated two-failure tolerance to improve robustness at the expense of added complexity. More recently, the Orion Multi-Program Crew Vehicle (MPCV) program adopted universal single-failure tolerance with two categorical exceptions; Zero-Failure Tolerant (0FT) and Design for Minimum Risk (DFMR) hardware. Failure tolerance variances are defined and managed in accordance with agency human-rating requirements, and require concurrence from program Technical Authorities (TA) as well as the MPCV Safety and Mission Assurance Safety and Engineering Review Panel (MSERP). To understand and reaffirm standards applied to Apollo, Space Shuttle and Orion vehicles, Orion and Deep Space Gateway Safety and Mission Assurance (S&MA) representatives conducted accelerated research to compare unique safety and reliability criteria against ground and flight anomalies, based on information contained in post-mission reports and the Problem Reporting and Corrective Action (PRACA) database. In some cases, high-profile failures and narrow escapes have reinforced decisions to maintain or adapt safety requirements. In others, empirical trends have highlighted the need for vigilance and innovative safety guidelines. Given the inability to achieve absolute compliance with evolving safety and reliability requirements, the team conducted a targeted review of DFMR and 0FT propulsion elements within the framework of changing system design, inspection, materials and process developments to formulate conclusions on technological maturity, failure density, and net changes in safety risk. Based on the aggregate performance of high-reliability and failure-tolerant systems, the authors have attempted to establish best practices and guidelines to inform future program decisions. On a somewhat cautionary note, this study is not intended to direct a universal set of requirements for future missions based on prior lessons learned. Spacecraft safety is a multi-variable problem, and attempts to mitigate past failures will not guarantee future success. However, this assessment offers a retrospective review of policy changes, implementation and effectiveness. In the future, NASA, European Space Agency (ESA) and industry partners may benefit from a more robust correlation between requirements and performance, as space-faring nations work toward more challenging, complex and long-duration commercial and deep-space ventures.

Green, Carrie↗

DOE OSTI2024

A machine learning approach for determining temperature-dependent bandgap of metal oxides utilizing Allen–Heine–Cardona theory and O’Donnell model parameterization

To evaluate the high temperature sensing properties of metal oxide and perovskite materials suitable for use in combustion environments, it is necessary to understand the temperature dependence of their bandgaps. Although such temperature-driven changes can be calculated via the Allen–Heine–Cardona (AHC) theory, which assesses electron–phonon coupling for the bandgap correction at given temperatures, this approach is computationally demanding. Another approach to predict bandgap temperature-dependence is the O’Donnell model, which uses analytical expressions with multiple fitting parameters that require bandgap information at 0 K. This work employs data-driven Gaussian process regression (GPR) to predict the parameters employed in the O’Donnell model from a set of physical features. We use a sample of 54 metal oxides for which density functional theory has been performed to calculate the bandgap at 0 K, and the AHC calculations have been carried out to determine the shift in the bandgap at non-zero temperatures. As the AHC calculations are impractical for high-throughput screening of materials, the developed GPR model attempts to alleviate this issue by predicting the O'Donnell parameters purely from physical features. To mitigate the reliability issues arising from the very small size of the dataset, we apply a Bayesian technique to improve the generalizability of the data-driven models as well as quantify the uncertainty associated with the predictions. The method captures well the overall trend of the O’Donnell parameters with respect to a reduced feature set obtained by transforming the available physical features. Quantifying the associated uncertainty helps us understand the reliability of the predictions of the O’Donnell parameters and, therefore, the bandgap as a function of temperature for any novel material.

36 MATERIALS SCIENCE↗

NASA NTRS2001

Isolating Curvature Effects in Computing Wall-Bounded Turbulent Flows

The flow over the zero-pressure-gradient So-Mellor convex curved wall is simulated using the Navier-Stokes equations. An inviscid effective outer wall shape, undocumented in the experiment, is obtained by using an adjoint optimization method with the desired pressure distribution on the inner wall as the cost function. Using this wall shape with a Navier-Stokes method, the abilities of various turbulence models to simulate the effects of curvature without the complicating factor of streamwise pressure gradient can be evaluated. The one-equation Spalart-Allmaras turbulence model overpredicts eddy viscosity, and its boundary layer profiles are too full. A curvature-corrected version of this model improves results, which are sensitive to the choice of a particular constant. An explicit algebraic stress model does a reasonable job predicting this flow field. However, results can be slightly improved by modifying the assumption on anisotropy equilibrium in the model's derivation. The resulting curvature-corrected explicit algebraic stress model possesses no heuristic functions or additional constants. It lowers slightly the computed skin friction coefficient and the turbulent stress levels for this case (in better agreement with experiment), but the effect on computed velocity profiles is very small.

Rumsey, Christopher L.↗

DOE OSTI2024

ALICE luminosity determination for Pb–Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

Luminosity determination within the ALICE experiment is based on the measurement, in van der Meer scans, of the cross sections for visible processes involving one or more detectors (visible cross sections). In 2015 and 2018, the Large Hadron Collider provided Pb–Pb collisions at a centre-of-mass energy per nucleon pair of $\sqrt{s_{NN}}$ = 5.02 TeV. Two visible cross sections, associated with particle detection in the Zero Degree Calorimeter (ZDC) and in the V0 detector, were measured in a van der Meer scan. This article describes the experimental set-up and the analysis procedure, and presents the measurement results. The analysis involves a comprehensive study of beam-related effects and an improved fitting procedure, compared to previous ALICE studies, for the extraction of the visible cross section. The resulting uncertainty of both the ZDC-based and the V0-based luminosity measurement for the full sample is 2.5%. The inelastic cross section for hadronic interactions in Pb–Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV, obtained by efficiency correction of the V0-based visible cross section, was measured to be 7.67 ± 0.25 b, in agreement with predictions using the Glauber model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2021

Mars 2020 Perseverance trajectory reconstruction and performance from launch through landing

The Mars 2020 (M2020) Mission carrying Perseverance, the most advanced rover ever sent to Mars, successfully launched on an Atlas V 541 (AV-088) launch vehicle from the Eastern Test Range (ETR) at Cape Canaveral Air Force Station (CCAFS) in Florida at 11:50:00 UTC (T-Zero time) on July 30, 2020. After some station reconfiguration, carrier/telemetry were locked at both Deep Space Network (DSN) Canberra and Goldstone stations. Perseverance entered the Martian atmosphere at 20:36:50 Spacecraft Event Time (SCET) UTC, and landed inside Jezero Crater at 20:43:49 SCET UTC on February 18, 2021. Confirmation of nominal landing was received at the DSN Goldstone and Madrid tracking stations via the Mars Reconnaissance Orbiter at 20:55:11 Earth Received Time (ERT) UTC. This paper summarizes in detail the actual vs. predicted performance in terms of launch vehicle events, launch vehicle injection performance, actual DSN spacecraft lockup, trajectory correction maneuver performance, Entry, Descent, and Landing events, and overall trajectory and geometric characteristics.

Abilleira, Fernando↗

NASA NTRS2021

Mars 2020 Perseverance Trajectory Reconstruction and Performance from Launch through Landing

Wong, Mau↗

NASA NTRS1950

The Boundary Layers in Fluids with Little Friction

The vortices forming in flowing water behind solid bodies are not represented correctly by the solution of the potential theory nor by Helmholtz's jets. Potential theory is unable to satisfy the condition that the water adheres at the wetted bodies, and its solutions of the fundamental hydrodynamic equations are at variance with the observation that the flow separates from the body at a certain point and sends forth a highly turbulent boundary layer into the free flow. Helmholtz's theory attempts to imitate the latter effect in such a way that it joins two potential flows, jet and still water, nonanalytical along a stream curve. The admissibility of this method is based on the fact that, at zero pressure, which is to prevail at the cited stream curve, the connection of the fluid, and with it the effect of adjacent parts on each other, is canceled. In reality, however, the pressure at these boundaries is definitely not zero, but can even be varied arbitrarily. Besides, Helmholtz's theory with its potential flows does not satisfy the condition of adherence nor explain the origin of the vortices, for in all of these problems, the friction must be taken into account on principle, according to the vortex theorem.

Blasius, H.↗

NASA NTRS1998

Charging in the ac Conductance of a Double Barrier Resonant Tunneling Structure

There have been many studies of the linear response ac conductance of a double barrier resonant tunneling structure (DBRTS), both at zero and finite dc biases. While these studies are important, they fail to self consistently include the effect of the time dependent charge density in the well. In this paper, we calculate the ac conductance at both zero and finite do biases by including the effect of the time dependent charge density in the well in a self consistent manner. The charge density in the well contributes to both the flow of displacement currents in the contacts and the time dependent potential in the well. We find that including these effects can make a significant difference to the ac conductance and the total ac current is not equal to the simple average of the non-selfconsistently calculated conduction currents in the two contacts. This is illustrated by comparing the results obtained with and without the effect of the time dependent charge density included correctly. Some possible experimental scenarios to observe these effects are suggested.

Anantram, M. P.↗

NASA NTRSDate not supplied

A Misperception in Reliability Growth Modelling

The Duane reliability growth model is n(t)/t = k t^-alpha (1) The reliability growth rate is alpha, the downward slope of n(t)/t versus t. It usually varies from 0.2 to 0.6. k is a constant. Crow used a 56-failure data set to illustrate reliability growth.1 A graphical Duane model fit to this data gives n(t)/t = 0.640 t^-0.283 (2) A problem in using the Duane-Crow reliability growth model is that it assumes that reliability growth continues and the failure rate decreases throughout the test period. It is more usual that reliability growth stops when the failure rated is low enough. Growth testing is often followed by testing with a low constant failure rate due to rare or uncorrectable failure modes. As more and more low constant rate acceptable failures accumulate after the period of reliability growth, the reliability growth time exponent alpha decreases toward zero. This occurs if constant rate failures are treated as occurring during the reliability growth period. It is more accurate to model a period of initial reliability growth followed by testing without repair to more accurately determine the final constant failure rate. This is done in the abcd model. n(t)/t = a t^-b + c from t = 0 to td (3) = c + d after td, where d = a td^-b (4) The term a t^-b describes the continuous reliability growth that continues out to time td and c is the constant uncorrected failure rate. The parameter d represents an additional constant failure rate due to correctable but uncorrected failure modes. After the reliability growth process is terminated, the failure rate n(t)/t = c + d.

Harry W Jones↗

DOE OSTI2022

Chemical abundances in Seyfert galaxies – Ⅸ. Helium abundance estimates

For the first time, the helium abundance relative to hydrogen (He/H), which relied on direct measurements of the electron temperature, has been derived in the narrow line regions (NLRs) from a local sample of Seyfert 2 nuclei. In view of this, optical emission line intensities [3000 < λ(Å) < 7000] of 65 local Seyfert 2 nuclei (z < 0.2), taken from Sloan Digital Sky Survey Data Release 15 and additional compilation from the literature, were considered. Here we used photoionization model grid to derive an Ionization Correction Factor (ICF) for the neutral helium. The application of this ICF indicates that the NLRs of Seyfert 2 present a neutral helium fraction of ~50 percent in relation to the total helium abundance. We find that Seyfert 2 nuclei present helium abundance ranging from 0.60 to 2.50 times the solar value, while ~85 percent of the sample present oversolar abundance values. The derived (He/H)–(O/H) abundance relation from the Seyfert 2 is stepper than that of star-forming regions (SFs) and this difference could be due to excess of helium injected into the interstellar medium by the winds of Wolf–Rayet stars. From a regression to zero metallicity, by using Seyfert 2 estimates combined with SFs estimates, we obtained a primordial helium mass fraction Y p = 0.2441 ± 0.0037, a value in good agreement with the one inferred from the temperature fluctuations of the cosmic microwave background by the Planck Collaboration, i.e. $Y_{p}^{Planck}$ =0.2471 ± 0.0003.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1992

Determining stress states using dike swarms: The Lauma Dorsa example

Initial examination of the Magellan coverage of Venus has revealed between 150 and 300 large, radially lineated landforms distributed across the planet's surface. Where the lineaments have been examined in detail, the majority fail to exhibit signatures indicative of relief at or above the resolution of the radar; however, when the sense of topographic relief may be ascertained, the lineaments commonly appear as fissures or flat-floored trenches interpreted as graben. Individual lineaments can display graben, fissure, and zero relief behavior along their length, suggesting either that these differences are a function of the resolution of the radar, or that the morphological distinctions are real but somehow genetically linked. In many instances, radial lineaments exhibiting these characteristics are directly associated with surface volcanism, including flanking and terminal flows, superimposed shield domes and pit chains, and central, calderalike topographic lows. These observable characteristics, as well as theoretical studies and comparison with similar terrestrial features, have led to the working hypothesis that many of the radial fracture systems on Venus are the surface manifestation of subsurface dikes propagating laterally from a central magma source. If this interpretation is correct, studies of terrestrial dikes suggest that the lineament directions, with localized exceptions and barring subsequent deformation, should be perpendicular to the orientation of the least compressive stress at the time of their formation. To test this hypothesis, we briefly examine a radial fracture system (63.7 degrees N, 195 degrees E) located between two deformation belts in Vinmara Planitia, and verify that the lineaments to the east behave in the expected manner. We have also chosen this feature, however, because of its proximity to Lauma Dorsa to the west. On the basis of Venera 15/16 data, both compressional and extensional origins for this deformation belt have been proposed. By examining the stratigraphy and applying our interpretation that the fracture system is linked to the presence of subsurface dikes, we present an independent evaluation of the stress state associated with Lauma Dorsa, and thus contribute to the assessment of its origin.

Grosfils, Eric B.↗

NASA NTRS2003

Re-Examination of a Simplified Model for Positronium-Helium Scattering

Using a local effective potential to account for electron exchange, R J Drachman and S K Houston analyzed the zero-energy scattering of ortho-positronium by helium atoms in 1970. The idea was to use the existing static-exchange results to fit the parameters of the local potential and then to use the potential in a variational target-elastic calculation. The results were remarkably good, both for the scattering length and the annihilation parameter. Recently, however, a rigorous target-elastic calculation by Blackwood et al disagreed so strongly with these old results that we have undertaken a re-examination. We find that the assumption made in the earlier work, that the direct potential is negligible compared with the exchange potential, is not quantitatively correct. But the original idea that omission of the direct potential might compensate approximately for the omission of the van der Waals potential still seems reasonable.

Drachman, Richard J.↗

NASA NTRS2010

Concerning the Development of the Wide-Field Optics for WFXT Including Methods of Optimizing X-Ray Optical Prescriptions for Wide-Field Applications

We present a progress report on the various endeavors we are undertaking at MSFC in support of the Wide Field X-Ray Telescope development. In particular we discuss assembly and alignment techniques, in-situ polishing corrections, and the results of our efforts to optimize mirror prescriptions including polynomial coefficients, relative shell displacements, detector placements and tilts. This optimization does not require a blind search through the multi-dimensional parameter space. Under the assumption that the parameters are small enough so that second order expansions are valid, we show that the performance at the detector can be expressed as a quadratic function with numerical coefficients derived from a ray trace through the underlying Wolter I optic. The optimal values for the parameters are found by solving the linear system of equations creating by setting derivatives of this function with respect to each parameter to zero.

Weisskopf, M. C.↗

NASA NTRS2013

X1: A Robotic Exoskeleton for In-Space Countermeasures and Dynamometry

Bone density loss and muscle atrophy are among the National Aeronautics and Space Administration's (NASA) highest concerns for crew health in space. Countless hours are spent maintaining an exercise regimen aboard the International Space Station (ISS) to counteract the effect of zero-gravity. Looking toward the future, NASA researchers are developing new compact and innovative exercise technologies to maintain crew health as missions increase in length and take humans further out into the solar system. The X1 Exoskeleton, initially designed for assisted mobility on Earth, was quickly theorized to have far-reaching potential as both an in-space countermeasures device and a dynamometry device to measure muscle strength. This lower-extremity device has the ability to assist or resist human movement through the use of actuators positioned at the hips and knees. Multiple points of adjustment allow for a wide range of users, all the while maintaining correct joint alignment. This paper discusses how the X1 Exoskeleton may fit NASA's onorbit countermeasures needs.

Rea, Rochelle↗

DOE OSTI2020

High precision 5 MeV Mott polarimeter

We report on the design and performance of a Mott polarimeter optimized for a nominal 5-MeV electron beam from the Continuous Electron Beam Accelerator Facility (CEBAF) injector. The rf time structure of this beam allows the use of time of flight in the scattered electron detection, making it possible to cleanly isolate those detected electrons that originate from the scattering foil, and resulting in measured scattering asymmetries which are exceptionally stable over a broad range of beam conditions, beam currents, and foil thicknesses. In two separate series of measurements from two different photocathode electron sources, we have measured the Mott scattering asymmetries produced by an approximately 86% transversely polarized electron beam incident on ten gold foils with nominal thicknesses between 50 and 1000 nm. The statistical uncertainty of the measured asymmetry from each foil is below 0.25%. Within this statistical precision, the measured asymmetry was unaffected by ±1-mm shifts in the beam position on the target foil, and by beam current changes and dead-time effects over a wide range of beam currents. The overall uncertainty of our beam polarization measurement, arising from the uncertainty in the value of the scattering asymmetry at zero foil thickness as determined from our fits to the measured asymmetries versus scattering foil thicknesses, the estimated systematic effects, and the (dominant) uncertainty from the calculation of the theoretical Sherman function, is 0.61%. A simulation of the polarimeter using geant4 has confirmed that double scattering in the target foil is the sole source of the dependence of the measured asymmetry on foil thickness, and gives a result for the asymmetry versus foil thickness in good agreement with both our measurements and a simple calculation. Future measurements at different beam energies and with target foils of different atomic numbers will seek to bound uncertainties from small effects such as radiative corrections to the calculation of the polarimeter analyzing power. A simultaneous high-precision measurement of the beam polarization with a different polarimeter, AESOP (Accurate Electron Spin Optical Polarimeter), under development at the University of Nebraska, clearly possible at the CEBAF accelerator, will allow a high-precision comparison of our measured asymmetries with theoretical calculations of the Mott analyzing power. Finally, the improved precision of the current Mott polarimeter along with similar improvements to other Jefferson Lab polarimeters warrants another precision comparison of all of these polarimeters when measuring a beam of the same polarization.

Grames, J. M. (ORCID:0000000193908752)↗

NASA NTRS1973

A theory for scattering by density fluctuations based on three-wave interaction

The theory of scattering by charged particle fluctuations of a plasma is developed for the case of zero magnetic field. The source current is derived on the basis of: (1) a three wave interaction between the incident and scattered electromagnetic waves and one electrostatic plasma wave (either Langmuir or ion acoustic), and (2) a synchronous interaction between the same two electromagnetic waves and the discrete components of the charged particle fluctuations. Previous work is generalized by no longer making the assumption that the frequency of the electromagnetic waves in large compared to the plasma frequency. The general result is then applied to incoherent scatter, and to scatter by strongly driven plasma waves. An expansion is carried out for each of those cases to determine the lower order corrections to the usual high frequency scattering formulas.

Harker, K. J.↗