Results for “consistent scheme” — Page 87

DOE OSTI2021

NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts

In this work, we present NENCI-2021, a benchmark database of ~8000 Non-Equilibirum Non-Covalent Interaction energies for a large and diverse selection of intermolecular complexes of biological and chemical relevance. To meet the growing demand for large and high-quality quantum mechanical data in the chemical sciences, NENCI-2021 starts with the 101 molecular dimers in the widely used S66 and S101 databases and extends the scope of these works by (i) including 40 cation–π and anion–π complexes, a fundamentally important class of non-covalent interactions that are found throughout nature and pose a substantial challenge to theory, and (ii) systematically sampling all 141 intermolecular potential energy surfaces (PESs) by simultaneously varying the intermolecular distance and intermolecular angle in each dimer. Designed with an emphasis on close contacts, the complexes in NENCI-2021 were generated by sampling seven intermolecular distances along each PES (ranging from 0.7× to 1.1× the equilibrium separation) and nine intermolecular angles per distance (five for each ion–π complex), yielding an extensive database of 7763 benchmark intermolecular interaction energies (E int ) obtained at the coupled-cluster with singles, doubles, and perturbative triples/complete basis set [CCSD(T)/CBS] level of theory. The E int values in NENCI-2021 span a total of 225.3 kcal/mol, ranging from -38.5 to +186.8 kcal/mol, with a mean (median) E int value of -1.06 kcal/mol (-2.39 kcal/mol). In addition, a wide range of intermolecular atom-pair distances are also present in NENCI-2021, where close intermolecular contacts involving atoms that are located within the so-called van der Waals envelope are prevalent—these interactions, in particular, pose an enormous challenge for molecular modeling and are observed in many important chemical and biological systems. A detailed symmetry-adapted perturbation theory (SAPT)- based energy decomposition analysis also confirms the diverse and comprehensive nature of the intermolecular binding motifs present in NENCI-2021, which now includes a significant number of primarily induction-bound dimers (e.g., cation–π complexes). NENCI-2021 thus spans all regions of the SAPT ternary diagram, thereby warranting a new four-category classification scheme that includes complexes primarily bound by electrostatics (3499), induction (700), dispersion (1372), or mixtures thereof (2192). A critical error analysis performed on a representative set of intermolecular complexes in NENCI-2021 demonstrates that the E int values provided herein have an average error of ±0.1 kcal/mol, even for complexes with strongly repulsive E int values, and maximum errors of ±0.2–0.3 kcal/mol (i.e., ~±1.0 kJ/mol) for the most challenging cases. For these reasons, we expect that NENCI-2021 will play an important role in the testing, training, and development of next-generation classical and polarizable force fields, density functional theory approximations, wavefunction theory methods, and machine learning based intra- and inter-molecular potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2023

Neural-Based Compression Scheme for Solar Image Data

Studying the solar system and especially the Sun relies on the data gathered daily from space missions. These missions are data-intensive and compressing this data to make them efficiently transferable to the ground station is a twofold decision to make. Stronger compression methods, by distorting the data, can increase data throughput at the cost of accuracy which could affect scientific analysis of the data. On the other hand, preserving subtle details in the compressed data requires a high amount of data to be transferred, reducing the desired gains from compression. In this work, we propose a neural network-based lossy compression method to be used in NASA’s data-intensive imagery missions. We chose NASA’s Solar Dynamics Observatory (SDO) mission which transmits 1.4 terabytes of data each day as a proof of concept for the proposed algorithm. In this work, we propose an adversarially trained neural network, equipped with local and non-local attention modules to capture both the local and global structure of the image resulting in a better trade-off in rate-distortion (RD) compared to conventional hand-engineered codecs. The RD variational autoencoder used in this work is jointly trained with a channel-dependent entropy model as a shared prior between the analysis and synthesis transforms to make the entropy coding of the latent code more effective. We also studied how optimizing perceptual losses could help our neural compressor to preserve high-frequency details of the data in the reconstructed compressed image. Our neural image compression algorithm outperforms currently-in-use and state-of-the-art codecs such as JPEG and JPEG-2000 in terms of the RD performance when compressing extreme-ultraviolet (EUV) data. As a proof of concept for use of this algorithm in SDO data analysis, we have performed coronal hole (CH) detection using our compressed images, and generated consistent segmentations, even at a compression rate of ∼ 0.1 bits per pixel (compared to 8 bits per pixel on the original data) using EUV data from SDO.

Image coding↗

NASA NTRS2019

Multiabsorber Transition-Edge Sensors for X-Ray Astronomy

We are developing arrays of position-sensitive microcalorimeters for future x-ray astronomy applications. These position-sensitive devices commonly referred to as hydras consist of multiple x-ray absorbers, each with a different thermal coupling to a single-transition-edge sensor microcalorimeter. Their development is motivated by a desire to achieve very large pixel arrays with some modest compromise in performance. We report on the design, optimization, and first results from devices with small pitch pixels (<75 μm) being developed for a high-angular and energy resolution imaging spectrometer for Lynx. The Lynx x-ray space telescope is a flagship mission concept under study for the National Academy of Science 2020 decadal survey. Broadband full-width-half-maximum (FWHM) resolution measurements on a 9-pixel hydra have demonstrated ΔE(FWHM) = 2.23 ± 0.14 eV at Al-Kα, ΔE(FWHM) = 2.44 ± 0.29 eV at Mn-Kα, and ΔE(FWHM) = 3.39 ± 0.23 eV at Cu-Kα. Position discrimination is demonstrated to energies below <1 keV and the device performance is well-described by a finite-element model. Results from a prototype 20-pixel hydra with absorbers on a 50-μm pitch have shown ΔE(FWHM) = 3.38 ± 0.20 eV at Cr-Kα1. We are now optimizing designs specifically for Lynx and extending the number of absorbers up to 25/hydra. Numerical simulation suggests optimized designs could achieve ∼3 eV while being compatible with the bandwidth requirements of the state-of-the art multiplexed readout schemes, thus making a 100,000 pixel microcalorimeter instrument a realistic goal.

Smith, Stephen J.↗

NASA NTRS2011

An Accuracy Assessment of the CALIOP/CALIPSO Version 2/Version 3 Daytime Aerosol Extinction Product Based on a Detailed Multi-Sensor, Multi-Platform Case Study

The Cloud Aerosol LIdar with Orthogonal Polarization (CALIOP), on board the CALIPSO platform, has measured profiles of total attenuated backscatter coefficient (level 1 products) since June 2006. CALIOP s level 2 products, such as the aerosol backscatter and extinction coefficient profiles, are retrieved using a complex succession of automated algorithms. The goal of this study is to help identify potential shortcomings in the CALIOP version 2 level 2 aerosol extinction product and to illustrate some of the motivation for the changes that have been introduced in the next version of CALIOP data (version 3, released in June 2010). To help illustrate the potential factors contributing to the uncertainty of the CALIOP aerosol extinction retrieval, we focus on a one-day, multi-instrument, multiplatform comparison study during the CALIPSO and Twilight Zone (CATZ) validation campaign on 4 August 2007. On that day, we observe a consistency in the Aerosol Optical Depth (AOD) values recorded by four different instruments (i.e. spaceborne MODerate Imaging Spectroradiometer, MODIS: 0.67 and POLarization and Directionality of Earth s Reflectances, POLDER: 0.58, airborne High Spectral Resolution Lidar, HSRL: 0.52 and ground-based AErosol RObotic NETwork, AERONET: 0.48 to 0.73) while CALIOP AOD is a factor of two lower (0.32 at 532 nm). This case study illustrates the following potential sources of uncertainty in the CALIOP AOD: (i) CALIOP s low signal-to-noise ratio (SNR) leading to the misclassification and/or lack of aerosol layer identification, especially close to the Earth s surface; (ii) the cloud contamination of CALIOP version 2 aerosol backscatter and extinction profiles; (iii) potentially erroneous assumptions of the aerosol extinction-to-backscatter ratio (Sa) used in CALIOP s extinction retrievals; and (iv) calibration coefficient biases in the CALIOP daytime attenuated backscatter coefficient profiles. The use of version 3 CALIOP extinction retrieval for our case study seems to partially fix factor (i) although the aerosol retrieved by CALIOP is still somewhat lower than the profile measured by HSRL; the cloud contamination (ii) appears to be corrected; no particular change is apparent in the observation-based CALIOP Sa value (iii). Our case study also showed very little difference in version 2 and version 3 CALIOP attenuated backscatter coefficient profiles, illustrating a minor change in the calibration scheme (iv).

Kacenelenbogen, M.↗

NASA NTRS2016

Mars Sample Thermal Control During Mars Ascent and Orbit

Although NASA has no official plans at this time for a mission to return samples from Mars, the Program Formulation Office of the Mars Exploration Program sponsors ongoing mission concept studies, systems analyses, and technology investments which explore different strategies for the potential return of samples from Mars, consistent with the charter of the program and stated priorities of the science community. Maintaining the thermal integrity of collected samples would be very important. In general, samples would be collected, sealed inside tubes, and left on the surface for later retrieval. They would then be inserted into an OS (Orbiting Sample), and carried to a Mars or Solar orbit via a MAV (Mars Ascent Vehicle). Subsequently, an Earth return vehicle would rendezvous with the OS and bring it back to Earth. During ascent from Mars, the OS could serve as the nose cone of the MAV and would be subjected to significant aerodynamic heating from the Martian atmosphere. Once the OS is released from the MAV, its external surface would be exposed to potentially several years of sunlight, eclipse, planetary IR, albedo, and space. The challenge is to ensure that these samples are kept at thermally moderate conditions to preserve their integrity in these widely different environments. Various thermal techniques have been investigated to achieve sample thermal control: use of thermal protection shields and surfaces (ablative and non-ablative) to protect them from adverse exposure to ascent heating, as well combinations of thermo-optical coatings during the orbital phase. The work described herein is part of this ongoing effort & will describe the key challenges related to the thermal control of the potential Mars samples during these phases and the corresponding schemes to overcome them.

Bhandari, Pradeep↗

NASA NTRS1995

Energization and transport of ions of ionospheric origin in the terrestrial magnetosphere

The work of this grant has been predominantly focused on ion outflows from two data sets: Prognoz 7 and Dynamics Explorer. The Prognoz analysis studied ion densities, temperatures, and flow velocities in the magnetotail. The work performed under this contract consisted of developing a program to load the raw data, computing the background subtraction of a strong sun pulse, and using the net count to calculate the low order moments of the distribution function. The study confirms the results of ISEE with regard to the supply of plasma from the cusp as a major source of plasmasheet plasma and goes beyond this to discuss the use of ion velocities as a way to examine the motions of the magnetotail. The abstract of the work to be reported is included as an appendix. The work on the DE/Retarding Ion Mass Spectrometer is separated into two categories: (1) classification of low-energy ion flows from high-latitudes, and (2) studies of the polar wind. Major publications resulting from this work are also included as an appendix to this report. The polar wind is in a category by itself as a result of the thermal escape of hydrogen and helium because of ambipolar diffusion through the heavier, oxygen-dominated topside ionosphere. The analysis of the polar wind reports the flux variability as a function of season, magnetic activity, etc. Much effort has been expended under this grant to complete a follow on study of the thermal structure of the polar wind. Extensive display tools and analysis software have been developed and used in an attempt to carry out this thermal analysis. The present work uses a constrained fit scheme that combines the ion densities and flow velocities derived from Chandler et al. and a spacecraft potential derived from an empirical relation to the total ion density to determine the remaining fit parameter, the ion temperature, via a least squares fit to the RIMS data.

Waite, J. Hunter JR.↗

NASA NTRSDate not supplied

Satellite-Assisted Particulate Matter (SAPM) for the Models, In situ, and Remote Sensing of Aerosols (MIRA) Working Group

Models, In situ, and Remote sensing of Aerosols (MIRA) is an international working group that provides a forum for collaborations amongst these three atmospheric aerosol communities. MIRA consists of a collection of interdisciplinary and independently funded Topic/Project groups with clear goals and generally characterized by requests for additional scientific data. The Satellite-Assisted Particulate Matter (SAPM) Topic group focuses on the study of fine particulate matter (PM2.5), as it is a major contributor to air pollution and negatively impacts human health. Our group aims to provide intercomparisons of various methods and techniques for estimating surface PM2.5 assisted by satellite remote sensors (passive and active), global aerosol models, and in situ aerosol measurements. The overall motivation of our work is to enhance PM2.5 coverage beyond in situ ground stations, which can be limited. In this presentation, we provide an overview of various PM2.5 estimation approaches by current SAPM team members, as each approach has its own strengths and limitations. One approach uses near-surface aerosol extinction retrievals from the spaceborne Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP) and an assumed value of mass extinction efficiency to derive PM2.5 concentrations (Toth et al 2019). A study using this method found a promising agreement (R=0.60; slope=0.89) with U.S. Environmental Protection Agency (EPA) in situ PM2.5 measurements over the contiguous United States (CONUS) for a 12-year (2007-2018) period (Toth et al 2022). In a different approach combining spaceborne lidar and a model, the Cloud Aerosol Transport System (CATS) lidar and Goddard Earth Observing System (GEOS) model are blended in an ensemble variational assimilation scheme to retrieve aerosol extinction and convert speciated mass concentrations to total PM2.5. A recent study (Matus et al in prep.) found agreement within 2 μg/m3 over the CONUS on the 2016 annual mean when compared to EPA ground-based measurements. Another study explored trends in city aerosol optical depth (AOD) from a spaceborne passive remote sensor, Moderate Resolution Imaging Spectroradiometer (MODIS), and found that these trends agree well with trends in city surface PM2.5, which provides confidence in the use of city AOD for city PM2.5 trend studies (Vohra et al 2021). In a follow-on study, steep and significant trends (~2.5 to 7.8% a-1) in AOD are found for several South Asian cities (e.g., Bangalore and Hyderabad), suggesting rapid growth in PM2.5 (Vohra et al 2022). Also in this presentation, we report results on our current collective SAPM study of India, a country that exhibits high levels of PM2.5 pollution. We show the temporal (i.e., seasonal) and spatial variability of PM2.5 over India using the CALIOP and CATS+model approaches, comparisons between the estimated PM2.5 from the retrieval schemes, and validation with in situ PM2.5 ground-based observations from the Central Pollution Control Board in India. This region provides us with an excellent case study to test our PM2.5 retrievals in heavily polluted scenes and over a complex and varying topography. The SAPM Topic group actively seeks international participants/collaborators in our group, including those working with in situ aerosol measurements (e.g., ACTRIS). We are interested in aerosol datasets in order to either improve our PM2.5 estimates from various approaches (e.g., using in situ mass scattering/absorption coefficient and aerosol hygroscopic properties for various aerosol species) and/or validate the PM2.5 estimates (e.g., using in situ ground-based PM2.5 concentrations).

Travis D Toth↗

NASA NTRSDate not supplied

Modeling and Simulation of Tank Pressure Control using Zero-Boil Off Active Thermal Control for LOXSAT Technology Demonstration Mission

To-date, research and modeling of cryogenic fluid management technologies (CFM) for spaceflight has been limited to ground tests, short-duration zero-g simulations (e.g. drop towers), and small-scale experiments on-orbit. There has not been a large-scale flight demonstration of a flight-like system. As future NASA missions to take humans further from Earth will require large, in-space cryogenic propulsion vehicles, it is imperative to begin collecting flight data for these systems to accurately model and design future vehicles. To meet this goal, NASA awarded tipping point technology demonstration awards to Eta Space, Lockheed Martin, Space Exploration Technologies (SpaceX), and United Launch Alliance (ULA) to demonstrate on-orbit storage and transfer of cryogenic propellant. For its award, Eta Space is developing LOXSAT-1. It is a small satellite that will be launched on a Rocket Lab Electron rocket. The spacecraft consists of a Rocket Lab Photon spacecraft bus with a primary payload of a spherical liquid oxygen (LOX) storage tank with thermodynamic control systems. The primary objective of the mission is to demonstrate zero-boil-off storage of liquid oxygen. To accomplish this objective, the payload is equipped with an active thermal control system fluid loop that consists of propellant management device (PMD), positive-displacement pump, heat exchanger connected to a cryocooler, and a spray bar mixing injector. When the fluid loop is operating, fluid is drawn from the tank by the PMD and pumped through the heat exchanger, lowering the fluid temperature below the fluid temperature in the tank. This subcooled liquid is then injected back into the tank through the spray bar. The subcooled injected liquid has two effects. If it is sprayed into the ullage space, the injected liquid will form into jets or droplets and exchange heat with the ullage gas. This will cool and condense the gas, reducing the pressure in the tank. Additionally, the liquid that is not sprayed through the ullage, as well as any remaining liquid spray from the ullage, will rejoin the liquid mass of the tank, lowering the bulk temperature of the liquid. These combines effects provide for zero-boil off pressure control by lowering the tank pressure and the liquid saturation pressure simultaneously, ensuring the liquid stays subcooled. To model these complex mechanics and predict the performance of the active thermal control system, NASA is providing Eta Space with 3 parallel models of the tank. The approach of providing 3 different models allows for cross-checking and comparisons between the three to better understand how different modeling assumptions and selection semi-empirical factors affects the modeling result. Additionally, developing 3 models provides three different schemes for numerical simulation, providing confidence that results depict real physical phenomenon and not numerical quirks of the program. Within the tank thermodynamics, there are two primary areas of heat transfer we concern ourselves with: the heat transfer between the ullage space and the droplet spray, and between the ullage space and bulk liquid. For the droplet heat transfer, there are multiple sets of assumptions that can be made and correlations that can be used. Currently, two working models - the TankSIM model and Easy5 model – provide for an overview of the different approaches available. The TankSIM model and Easy5 model use two different models for droplet heating and evaporation that illustrate how the models use different types of mechanisms to arrive at the same answer. For the TankSIM model, droplets are treated as spheres of constant radius. Heat is transferred from the ullage to the droplet and warms the droplet until it reaches saturation, then the droplet begins evaporating and reducing its radius and mass. To calculate the heat transfer coefficient between the droplet and ullage, the Ranz-Marshall correlation is used. To determine the number of droplets in the ullage, a resident mass approach is used. This approach averages the number of droplets such that residuals at the start-up and shut-off of the spray bar cancel out. This same approach is used in the Easy5 model. The GFSSP model implements a linked list to track individual droplet “nodes” within the model. For the Easy5 model, the droplet is assumed to have an interface at a temperature equal to the saturation temperature corresponding to the pressure of the gas phase. The heat transfer from the gas to the interface and the interface to the droplet bulk is then calculated, and the net mass transfer between the droplet and interface is determined by performing an energy balance across the interface. For the gas side of the interface, the Ranz-Marshall correlation is used. For the liquid side of the interface, a variety of correlations were tried, including Kronig and Brink (1950) and effective conductivity models. As a result of these assumptions, the Easy5 model currently predicts faster depressurization, as at saturated vapor conditions, the heat transfer coeffect on the liquid side for the Easy5 model is greater than the heat transfer coefficient predicted by Ranz-Marshall used in the TankSIM code. This greater heat flux translates into faster condensation of the saturated ullage gas. At the bulk liquid to ullage interface, the models are in much closer agreement. Both models model the ullage as a sphere centered within the bulk liquid in the tank, and both use the energy-jumping boundary condition to model heat and mass transfer across the interface. There are slight differences in how the interface temperature is calculated, however. The Easy5 model assumes the temperature of the interface is equal to the saturation temperature associated with the pressure of the gas phase. The TankSIM model calculates this temperature with Alabovskii’s equation, which provides a correction factor for interface temperatures. Analysis tasks are focused on determining rates of depressurization within the tank during active cooling operation. To maintain net positive suction head at the pump inlet, the tank pressure cannot fall faster than the saturation pressure associated with the temperature of the bulk liquid. Additionally, there is interest in analyzing the performance of the loop at different pump speeds and cryocooler input powers. Adjusting the flowrate affects both the performance of the heat exchanger between the cryocooler and pumped liquid, and the heat transfer between the droplet spray and the ullage. Ideally, a pump speed and cryocooler power can be selected that will allow the tank to operate in zero-boil-off mode with a very narrow range of storage pressure.

Cameron J. Hines↗

NASA NTRSDate not supplied

Modeling and Simulation of Tank Pressure Control using Zero-Boil Off Active Thermal Control for LOXSAT Technology Demonstration Mission

To-date, research and modeling of cryogenic fluid management technologies (CFM) for spaceflight has been limited to ground tests, short-duration zero-g simulations (e.g. drop towers), and small-scale experiments on-orbit. There has not been a large-scale flight demonstration of a flight-like system. As future NASA missions to take humans further from Earth will require large, in-space cryogenic propulsion vehicles, it is imperative to begin collecting flight data for these systems to accurately model and design future vehicles. To meet this goal, NASA awarded tipping point technology demonstration awards to Eta Space, Lockheed Martin, Space Exploration Technologies (SpaceX), and United Launch Alliance (ULA) to demonstrate on-orbit storage and transfer of cryogenic propellant. For its award, Eta Space is developing LOXSAT-1. It is a small satellite that will be launched on a Rocket Lab Electron rocket. The spacecraft consists of a Rocket Lab Photon spacecraft bus with a primary payload of a spherical liquid oxygen (LOX) storage tank with thermodynamic control systems. The primary objective of the mission is to demonstrate zero-boil-off storage of liquid oxygen. To accomplish this objective, the payload is equipped with an active thermal control system fluid loop that consists of propellant management device (PMD), positive-displacement pump, heat exchanger connected to a cryocooler, and a spray bar mixing injector. When the fluid loop is operating, fluid is drawn from the tank by the PMD and pumped through the heat exchanger, lowering the fluid temperature below the fluid temperature in the tank. This subcooled liquid is then injected back into the tank through the spray bar. The subcooled injected liquid has two effects. If it is sprayed into the ullage space, the injected liquid will form into jets or droplets and exchange heat with the ullage gas. This will cool and condense the gas, reducing the pressure in the tank. Additionally, the liquid that is not sprayed through the ullage, as well as any remaining liquid spray from the ullage, will rejoin the liquid mass of the tank, lowering the bulk temperature of the liquid. These combines effects provide for zero-boil off pressure control by lowering the tank pressure and the liquid saturation pressure simultaneously, ensuring the liquid stays subcooled. To model these complex mechanics and predict the performance of the active thermal control system, NASA is providing Eta Space with 3 parallel models of the tank. The approach of providing 3 different models allows for cross-checking and comparisons between the three to better understand how different modeling assumptions and selection semi-empirical factors affects the modeling result. Additionally, developing 3 models provides three different schemes for numerical simulation, providing confidence that results depict real physical phenomenon and not numerical quirks of the program. Within the tank thermodynamics, there are two primary areas of heat transfer we concern ourselves with: the heat transfer between the ullage space and the droplet spray, and between the ullage space and bulk liquid. For the droplet heat transfer, there are multiple sets of assumptions that can be made and correlations that can be used. Currently, two working models - the TankSIM model and Easy5 model – provide for an overview of the different approaches available. The TankSIM model and Easy5 model use two different models for droplet heating and evaporation that illustrate how the models use different types of mechanisms to arrive at the same answer. For the TankSIM model, droplets are treated as spheres of constant radius. Heat is transferred from the ullage to the droplet and warms the droplet until it reaches saturation, then the droplet begins evaporating and reducing its radius and mass. To calculate the heat transfer coefficient between the droplet and ullage, the Ranz-Marshall correlation is used. To determine the number of droplets in the ullage, a resident mass approach is used. This approach averages the number of droplets such that residuals at the start-up and shut-off of the spray bar cancel out. This same approach is used in the Easy5 model. The GFSSP model implements a linked list to track individual droplet “nodes” within the model. For the Easy5 model, the droplet is assumed to have an interface at a temperature equal to the saturation temperature corresponding to the pressure of the gas phase. The heat transfer from the gas to the interface and the interface to the droplet bulk is then calculated, and the net mass transfer between the droplet and interface is determined by performing an energy balance across the interface. For the gas side of the interface, the Ranz-Marshall correlation is used. For the liquid side of the interface, a variety of correlations were tried, including Kronig and Brink (1950) and effective conductivity models. As a result of these assumptions, the Easy5 model currently predicts faster depressurization, as at saturated vapor conditions, the heat transfer coeffect on the liquid side for the Easy5 model is greater than the heat transfer coefficient predicted by Ranz-Marshall used in the TankSIM code. This greater heat flux translates into faster condensation of the saturated ullage gas. At the bulk liquid to ullage interface, the models are in much closer agreement. Both models model the ullage as a sphere centered within the bulk liquid in the tank, and both use the energy-jumping boundary condition to model heat and mass transfer across the interface. There are slight differences in how the interface temperature is calculated, however. The Easy5 model assumes the temperature of the interface is equal to the saturation temperature associated with the pressure of the gas phase. The TankSIM model calculates this temperature with Alabovskii’s equation, which provides a correction factor for interface temperatures. Analysis tasks are focused on determining rates of depressurization within the tank during active cooling operation. To maintain net positive suction head at the pump inlet, the tank pressure cannot fall faster than the saturation pressure associated with the temperature of the bulk liquid. Additionally, there is interest in analyzing the performance of the loop at different pump speeds and cryocooler input powers. Adjusting the flowrate affects both the performance of the heat exchanger between the cryocooler and pumped liquid, and the heat transfer between the droplet spray and the ullage. Ideally, a pump speed and cryocooler power can be selected that will allow the tank to operate in zero-boil-off mode with a very narrow range of storage pressure.

zero boil-off↗

NASA NTRSDate not supplied

Modeling and Simulation of Tank Pressure Control using Zero-Boil Off Active Thermal Control for LOXSAT Technology Demonstration Mission

To-date, research and modeling of cryogenic fluid management technologies (CFM) for spaceflight has been limited to ground tests, short-duration zero-g simulations (e.g. drop towers), and small-scale experiments on-orbit. There has not been a large-scale flight demonstration of a flight-like system. As future NASA missions to take humans further from Earth will require large, in-space cryogenic propulsion vehicles, it is imperative to begin collecting flight data for these systems to accurately model and design future vehicles. To meet this goal, NASA awarded tipping point technology demonstration awards to Eta Space, Lockheed Martin, Space Exploration Technologies (SpaceX), and United Launch Alliance (ULA) to demonstrate on-orbit storage and transfer of cryogenic propellant. For its award, Eta Space is developing LOXSAT-1. It is a small satellite that will be launched on a Rocket Lab Electron rocket. The spacecraft consists of a Rocket Lab Photon spacecraft bus with a primary payload of a spherical liquid oxygen (LOX) storage tank with thermodynamic control systems. The primary objective of the mission is to demonstrate zero-boil-off storage of liquid oxygen. To accomplish this objective, the payload is equipped with an active thermal control system fluid loop that consists of propellant management device (PMD), positive-displacement pump, heat exchanger connected to a cryocooler, and a spray bar mixing injector. When the fluid loop is operating, fluid is drawn from the tank by the PMD and pumped through the heat exchanger, lowering the fluid temperature below the fluid temperature in the tank. This subcooled liquid is then injected back into the tank through the spray bar. The subcooled injected liquid has two effects. If it is sprayed into the ullage space, the injected liquid will form into jets or droplets and exchange heat with the ullage gas. This will cool and condense the gas, reducing the pressure in the tank. Additionally, the liquid that is not sprayed through the ullage, as well as any remaining liquid spray from the ullage, will rejoin the liquid mass of the tank, lowering the bulk temperature of the liquid. These combines effects provide for zero-boil off pressure control by lowering the tank pressure and the liquid saturation pressure simultaneously, ensuring the liquid stays subcooled. To model these complex mechanics and predict the performance of the active thermal control system, NASA is providing Eta Space with 3 parallel models of the tank. The approach of providing 3 different models allows for cross-checking and comparisons between the three to better understand how different modeling assumptions and selection semi-empirical factors affects the modeling result. Additionally, developing 3 models provides three different schemes for numerical simulation, providing confidence that results depict real physical phenomenon and not numerical quirks of the program. Within the tank thermodynamics, there are two primary areas of heat transfer we concern ourselves with: the heat transfer between the ullage space and the droplet spray, and between the ullage space and bulk liquid. For the droplet heat transfer, there are multiple sets of assumptions that can be made and correlations that can be used. Currently, two working models - the TankSIM model and Easy5 model – provide for an overview of the different approaches available. The TankSIM model and Easy5 model use two different models for droplet heating and evaporation that illustrate how the models use different types of mechanisms to arrive at the same answer. For the TankSIM model, droplets are treated as spheres of constant radius. Heat is transferred from the ullage to the droplet and warms the droplet until it reaches saturation, then the droplet begins evaporating and reducing its radius and mass. To calculate the heat transfer coefficient between the droplet and ullage, the Ranz-Marshall correlation is used. To determine the number of droplets in the ullage, a resident mass approach is used. This approach averages the number of droplets such that residuals at the start-up and shut-off of the spray bar cancel out. This same approach is used in the Easy5 model. The GFSSP model implements a linked list to track individual droplet “nodes” within the model. For the Easy5 model, the droplet is assumed to have an interface at a temperature equal to the saturation temperature corresponding to the pressure of the gas phase. The heat transfer from the gas to the interface and the interface to the droplet bulk is then calculated, and the net mass transfer between the droplet and interface is determined by performing an energy balance across the interface. For the gas side of the interface, the Ranz-Marshall correlation is used. For the liquid side of the interface, a variety of correlations were tried, including Kronig and Brink (1950) and effective conductivity models. As a result of these assumptions, the Easy5 model currently predicts faster depressurization, as at saturated vapor conditions, the heat transfer coeffect on the liquid side for the Easy5 model is greater than the heat transfer coefficient predicted by Ranz-Marshall used in the TankSIM code. This greater heat flux translates into faster condensation of the saturated ullage gas. At the bulk liquid to ullage interface, the models are in much closer agreement. Both models model the ullage as a sphere centered within the bulk liquid in the tank, and both use the energy-jumping boundary condition to model heat and mass transfer across the interface. There are slight differences in how the interface temperature is calculated, however. The Easy5 model assumes the temperature of the interface is equal to the saturation temperature associated with the pressure of the gas phase. The TankSIM model calculates this temperature with Alabovskii’s equation, which provides a correction factor for interface temperatures. Analysis tasks are focused on determining rates of depressurization within the tank during active cooling operation. To maintain net positive suction head at the pump inlet, the tank pressure cannot fall faster than the saturation pressure associated with the temperature of the bulk liquid. Additionally, there is interest in analyzing the performance of the loop at different pump speeds and cryocooler input powers. Adjusting the flowrate affects both the performance of the heat exchanger between the cryocooler and pumped liquid, and the heat transfer between the droplet spray and the ullage. Ideally, a pump speed and cryocooler power can be selected that will allow the tank to operate in zero-boil-off mode with a very narrow range of storage pressure.

zero boil-off↗

NASA NTRSDate not supplied

Modeling and Simulation of Tank Pressure Control using Zero-Boiloff Active Thermal Control for LOXSAT Technology Demonstration Mission

To-date, research and modeling of cryogenic fluid management technologies (CFM) for spaceflight has been limited to ground tests, short-duration zero-g simulations (e.g. drop towers), and small-scale experiments on-orbit. There has not been a large-scale flight demonstration of a flight-like system. As future NASA missions to take humans further from Earth will require large, in-space cryogenic propulsion vehicles, it is imperative to begin collecting flight data for these systems to accurately model and design future vehicles. To meet this goal, NASA awarded tipping point technology demonstration awards to Eta Space, Lockheed Martin, Space Exploration Technologies (SpaceX), and United Launch Alliance (ULA) to demonstrate on-orbit storage and transfer of cryogenic propellant. For its award, Eta Space is developing LOXSAT-1. It is a small satellite that will be launched on a Rocket Lab Electron rocket. The spacecraft consists of a Rocket Lab Photon spacecraft bus with a primary payload of a spherical liquid oxygen (LOX) storage tank with thermodynamic control systems. The primary objective of the mission is to demonstrate zero-boil-off storage of liquid oxygen. To accomplish this objective, the payload is equipped with an active thermal control system fluid loop that consists of propellant management device (PMD), positive-displacement pump, heat exchanger connected to a cryocooler, and a spray bar mixing injector. When the fluid loop is operating, fluid is drawn from the tank by the PMD and pumped through the heat exchanger, lowering the fluid temperature below the fluid temperature in the tank. This subcooled liquid is then injected back into the tank through the spray bar. The subcooled injected liquid has two effects. If it is sprayed into the ullage space, the injected liquid will form into jets or droplets and exchange heat with the ullage gas. This will cool and condense the gas, reducing the pressure in the tank. Additionally, the liquid that is not sprayed through the ullage, as well as any remaining liquid spray from the ullage, will rejoin the liquid mass of the tank, lowering the bulk temperature of the liquid. These combines effects provide for zero-boil off pressure control by lowering the tank pressure and the liquid saturation pressure simultaneously, ensuring the liquid stays subcooled. To model these complex mechanics and predict the performance of the active thermal control system, NASA is providing Eta Space with 3 parallel models of the tank. The approach of providing 3 different models allows for cross-checking and comparisons between the three to better understand how different modeling assumptions and selection semi-empirical factors affects the modeling result. Additionally, developing 3 models provides three different schemes for numerical simulation, providing confidence that results depict real physical phenomenon and not numerical quirks of the program. Within the tank thermodynamics, there are two primary areas of heat transfer we concern ourselves with: the heat transfer between the ullage space and the droplet spray, and between the ullage space and bulk liquid. For the droplet heat transfer, there are multiple sets of assumptions that can be made and correlations that can be used. Currently, two working models - the TankSIM model and Easy5 model – provide for an overview of the different approaches available. The TankSIM model and Easy5 model use two different models for droplet heating and evaporation that illustrate how the models use different types of mechanisms to arrive at the same answer. For the TankSIM model, droplets are treated as spheres of constant radius. Heat is transferred from the ullage to the droplet and warms the droplet until it reaches saturation, then the droplet begins evaporating and reducing its radius and mass. To calculate the heat transfer coefficient between the droplet and ullage, the Ranz-Marshall correlation is used. To determine the number of droplets in the ullage, a resident mass approach is used. This approach averages the number of droplets such that residuals at the start-up and shut-off of the spray bar cancel out. This same approach is used in the Easy5 model. The GFSSP model implements a linked list to track individual droplet “nodes” within the model. For the Easy5 model, the droplet is assumed to have an interface at a temperature equal to the saturation temperature corresponding to the pressure of the gas phase. The heat transfer from the gas to the interface and the interface to the droplet bulk is then calculated, and the net mass transfer between the droplet and interface is determined by performing an energy balance across the interface. For the gas side of the interface, the Ranz-Marshall correlation is used. For the liquid side of the interface, a variety of correlations were tried, including Kronig and Brink (1950) and effective conductivity models. As a result of these assumptions, the Easy5 model currently predicts faster depressurization, as at saturated vapor conditions, the heat transfer coeffect on the liquid side for the Easy5 model is greater than the heat transfer coefficient predicted by Ranz-Marshall used in the TankSIM code. This greater heat flux translates into faster condensation of the saturated ullage gas. At the bulk liquid to ullage interface, the models are in much closer agreement. Both models model the ullage as a sphere centered within the bulk liquid in the tank, and both use the energy-jumping boundary condition to model heat and mass transfer across the interface. There are slight differences in how the interface temperature is calculated, however. The Easy5 model assumes the temperature of the interface is equal to the saturation temperature associated with the pressure of the gas phase. The TankSIM model calculates this temperature with Alabovskii’s equation, which provides a correction factor for interface temperatures. Analysis tasks are focused on determining rates of depressurization within the tank during active cooling operation. To maintain net positive suction head at the pump inlet, the tank pressure cannot fall faster than the saturation pressure associated with the temperature of the bulk liquid. Additionally, there is interest in analyzing the performance of the loop at different pump speeds and cryocooler input powers. Adjusting the flowrate affects both the performance of the heat exchanger between the cryocooler and pumped liquid, and the heat transfer between the droplet spray and the ullage. Ideally, a pump speed and cryocooler power can be selected that will allow the tank to operate in zero-boil-off mode with a very narrow range of storage pressure.

zero boil-off↗

DOE OSTI2026

FLASH-therapy suitable single-pulse proton generation using TiH 2 under nanosecond laser irradiation

We investigated proton emission from titanium hydride (TiH 2 ) targets irradiated in vacuum by a 6-ns, 1064-nm Nd:YAG laser. Time-of-flight measurements with a Faraday cup and an electrostatic ion analyzer resolved distinct proton peaks at high pulse energies, with yields on the order of 10 9 protons per shot. Systematic scans over pulse energy and up to 1000 repeated shots showed that, while the peak amplitude gradually decreased, the integrated proton number remained nearly constant. This behavior is consistent with surface-induced broadening of the plasma expansion while bulk hydrogen is replenished by diffusion and repeated ablation of fresh TiH 2 layers. Using the measured proton numbers and pulse widths, a simple direct-plasma-injection-style scaling indicates peak currents of ∼100 mA and sub-microsecond pulse durations. The pulse structure and yield satisfy key ultra-high-dose-rate criteria and, together with sustained output over 1000 shots, support TiH 2 -based laser ion sources as practical candidates for FLASH-therapy (ultra-high-dose-rate)-oriented studies and injector development using direct plasma injection.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

Calibration of energy density functionals with deformed nuclei

Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or multireference level), the predictive power of the theory depends strongly on how the parameters of the energy functionals have been calibrated with experimental data. Expanded algorithms and computing power have enabled recent optimization protocols to include data in deformed nuclei in order to optimize the coupling constants of the energy functional. The primary motivation of this work is to test the robustness of such protocols with respect to some of the technical and numerical details of the underlying calculations, especially when the calibration explores a large parameter space. To this end, we quantify the effect of these uncertainties on both the optimization and statistical emulation of composite objective functions. We also emphasize that Bayesian calibration can provide better estimates of the theoretical errors used to define objective functions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Autoignition behavior of gasoline/ethanol blends at engine-relevant conditions

Ethanol is an attractive oxygenate increasingly used for blending with petroleum-derived gasoline yielding beneficial combustion and emissions behavior for a range of internal combustion engine schemes, including stoichiometric spark-ignition and low temperature combustion (LTC). As such, it is important to fundamentally understand the autoignition behavior of gasoline/ethanol blends. This work utilizes a rapid compression machine (RCM) and a homogeneous charge compression ignition (HCCI) engine to experimentally quantify changes in fuel reactivity, through ignition delay times and preliminary heat release, for blends of 0 to 30% vol./vol. into a full boiling range research gasoline (FACE-F). Diluted/stoichiometric and undiluted/fuel-lean conditions are explored covering a wide range of compressed temperatures and pressures relevant to conventional and advanced, gasoline combustion engines. Detailed chemical kinetic modeling is undertaken using a recently updated gasoline surrogate model in conjunction with a five-component surrogate to model the RCM experiments and provide chemical insight into the perturbative effects of ethanol on the autoignition process. The diluted/stoichiometric RCM measurements reveal that within the low-temperature regime ethanol retards first-stage and main ignition delay times, and suppresses both the rates and extents of low-temperature heat release (LTHR), while within the intermediate-temperature regime ethanol only causes slight changes. Good agreement of ignition delay time and preliminary heat release prediction is found between model and experimental results. Sensitivity and flux analyses further show that ethanol blending effects are dominated by the competition between the H-atom abstraction from ethanol and other fuel components by OH radical at low temperatures and by HO 2 radical at intermediate temperatures. These findings are consistent across both fuel loading conditions explored in this study. In addition, when HCCI engine experiments are mapped onto undiluted/lean RCM measurements under a constant combustion phasing scenario, good correspondence between the two apparatuses is observed for LTHR and start of high-temperature heat release. Finally, the current study highlights the importance of characterizing LTHR in predicting fuel behaviors in high-boost/low-temperature engines, and demonstrates that RCM experiments can provide an alternative, and more-efficient avenue for such characterization.

02 PETROLEUM↗

NASA NTRS1994

Basalt generation at the Apollo 12 site. Part 1: New data, classification, and re-evaluation

New data are reported from five previously unanalyzed Apollo 12 mare basalts that are incorporated into an evaluation of previous petrogenetic models and classification schemes for these basalts. This paper proposes a classification for Apollo 12 mare basalts on the basis of whole-rock Mg# (molar 100*(Mg/(Mg+Fe))) and Rb/Sr ratio (analyzed by isotope dilution), whereby the ilmenite, olivine, and pigeonite basalt groups are readily distinguished from each other. Scrutiny of the Apollo 12 feldspathic 'suite' demonstrates that two of the three basalts previously assigned to this group (12031, 12038, 12072) can be reclassified: 12031 is a plagioclase-rich pigeonite basalt; and 12072 is an olivine basalt. Only basalt 12038 stands out as a unique sample to the Apollo 12 site, but whether this represents a single sample from another flow at the Apollo 12 site or is exotic to this site is equivocal. The question of whether the olivine and pigeonite basalt suites are co-magmatic is addressed by incompatible trace-element chemistry: the trends defined by these two suites when Co/Sm and Sm/Eu ratios are plotted against Rb/Sr ratio demonstrate that these two basaltic types cannot be co-magmatic. Crystal fractionation/accumulation paths have been calculated and show that neither the pigeonite, olivine, or ilmenite basalts are related by this process. Each suite requires a distinct and separate source region. This study also examines sample heterogeneity and the degree to which whole-rock analyses are representative, which is critical when petrogenetic interpretation is undertaken. Sample heterogeneity has been investigated petrographically (inhomogeneous mineral distribution) with consideration of duplicate analyses, and whether a specific sample (using average data) plots consistently upon a fractionation trend when a number of different compostional parameters are considered. Using these criteria, four basalts have been identified where reported analyses are not representative of the whole-rock composition: 12005, an ilmenite basalt; 12006 and 12036, olivine basalts; and 12031 previously classified as a feldspathic basalt, but reclassified as part of the pigeonite suite.

Neal, Clive R.↗

NASA NTRS1995

Modeling and numerical simulation of microwave pulse propagation in air breakdown environment

It is shown that ionization occurs wherever the field intensity of the pulse exceeds the local breakdown threshold field of the background air. The produced plasma then attenuates the pulse and gives rise to a tail erosion phenomenon that plays the primary role in limiting the energy transfer of the pulse from source to destination. A theoretical model describing the propagation of an intense microwave pulse in an air breakdown environment is developed that includes the possible focusing effect introduced by either using phase array antennas or the other arrangements. The self-consistent description of the propagation process is provided by a set of two modal equations. These include a continuity equation (Poynting's equation) for the energy density of the pulse and a rate equation of the electron density. A forward wave approximation is used to simplify Poynting's equation, and a semiempirical formula is used for the ionization frequency, nu(sub i). This frequency provides the coupling between the two modal equations, and is used to express the electron rate equation explicitly. In terms of the relevant parameters of the atmosphere, these two equations are normalized for numerical analysis of pulse propagation in the atmosphere. The dependencies of the propagation characteristics of the pulse on intensity, frequency, width, and shape of the pulse are determined. The numerical simulations lead to a useful empirical relation p(exp 3)w = alpha = constant, where p and w are the incident power and width of the pulse and alpha depends on the percentage of pulse energy transferred from the source point to a destined position. The density distribution of the pulse's self-generated plasma is also evaluated. The results also show that for ionization caused by a single unfocused microwave pulse transmitted upwards from the ground, the maximum electron density produced at, for example, 50 km altitude is limited by the tail erosion effect to below 10(exp 6) cm(exp -3). Repetitive pulse and focused beam approaches are also examined. Both approaches can increase the maximum electron density by no more than an order of magnitude. A scheme using two obliquely propagating pulses intersecting at the destined height, e.g. 50 km, is considered. It is shown that the electron density generated at the lowest intersecting position can easily reach a value of 6.6 x 10(exp 8) cm(exp -3), which is considered to be high enough for artificial ionospheric mirror (AIM) application.

Kim, J.↗

NASA NTRS1997

Kinetics and Mechanism of the Reaction of Hydoxyl Radicals with Acetonitrile under Atmospheric Conditions

The pulsed laser photolysis-pulsed laser induced fluorescence technique has been employed to determine absolute rate coefficients for the reaction OH + CH3CN (1) and its isotopic variants, OH + CD3CN (2), OD + CH3CN (3), and OD + CD3CN (4). Reactions 1 and 2 were studied as a function of pressure and temperature in N2, N2/O2, and He buffer gases. In the absence of O2 all four reactions displayed well-behaved kinetics with exponential OH decays and pseudo-first rate constants which were proportional to substrate concentration. Data obtained in N2 over the range 50-700 Torr at 298 K are consistent with k(sub 1), showing a small pressure dependence. The Arrhenius expression obtained by averaging data at all pressures in k(sub 1)(T) = (1.1(sup +0.5)/(sub -0.3)) x 10(exp -12) exp[(-1130 +/- 90)/T] cu cm /(molecule s). The kinetics of reaction 2 are found to be pressure dependent with k(sub 2) (298 K) increasing from (1.21 +/- 0.12) x 10(exp -14) to (2.16 +/- 0.11) x 10(exp -14) cm(exp 3)/ (molecule s) over the pressure range 50-700 Torr of N2 at 298 K. Data at pressures greater than 600 Torr give k(sub 2)(T) = (9.4((sup +13.4)(sub -5.0))) x 10(exp -13) exp[(-1180 +/- 250)/T] cu cm/(molecule s). The rates of reactions 3 and 4 are found to be independent of pressure over the range 50-700 Torr of N2 with 298 K rate coefficient given by k(sub 3) =(3.18 +/- 0.40) x 10(exp -14) cu cm/(molecule s) and k(sub 4) = (2.25 +/-0.28) x 10(exp -14) cu cm/(molecule s). In the presence of O2 each reaction shows complex (non-pseudo-first-order) kinetic behavior and/or an apparent decrease in the observed rate constant with increasing [O2], indicating the presence of significant OH or OD regeneration. Observation of regeneration of OH in (2) and OD in (3) is indicative of a reaction channel which proceeds via addition followed by reaction of the adduct, or one of its decomposition products, with O2. The observed OH and OD decay profiles have been modeled by using a simple mechanistic scheme to extract kinetic information about the adduct reations with O2 and branching ratios for OH regeneration. A plausible mechanism for OH regeneration in (2) involves OH addition to the nitrogen atom followed by O2 addition to the cyano carbon atom, isomeriazation and decomposition to D2CO + DOCN + OH. Our results suggest that the OH + CH3CN reaction occurs via a complex mechanism involving both bimolecular and termolecular pathways, analogous to the mechanisms for the the important atmospheric reactions of OH with CO and HNO3.

Hynes, A. J.↗

NASA NTRS1992

Modal identification experiment

The Modal Identification Experiment (MIE) is a proposed on-orbit experiment being developed by NASA's Office of Aeronautics and Space Technology wherein a series of vibration measurements would be made on various configurations of Space Station Freedom (SSF) during its on-orbit assembly phase. The experiment is to be conducted in conjunction with station reboost operations and consists of measuring the dynamic responses of the spacecraft produced by station-based attitude control system and reboost thrusters, recording and transmitting the data, and processing the data on the ground to identify the natural frequencies, damping factors, and shapes of significant vibratory modes. The experiment would likely be a part of the Space Station on-orbit verification. Basic research objectives of MIE are to evaluate and improve methods for analytically modeling large space structures, to develop techniques for performing in-space modal testing, and to validate candidate techniques for in-space modal identification. From an engineering point of view, MIE will provide the first opportunity to obtain vibration data for the fully-assembled structure because SSF is too large and too flexible to be tested as a single unit on the ground. Such full-system data is essential for validating the analytical model of SSF which would be used in any engineering efforts associated with structural or control system changes that might be made to the station as missions evolve over time. Extensive analytical simulations of on-orbit tests, as well exploratory laboratory simulations using small-scale models, have been conducted in-house and under contract to develop a measurement plan and evaluate its potential performance. In particular, performance trade and parametric studies conducted as part of these simulations were used to resolve issues related to the number and location of the measurements, the type of excitation, data acquisition and data processing, effects of noise and nonlinearities, selection of target vibration modes, and the appropriate type of data analysis scheme. The purpose of this talk is to provide an executive-summary-type overview of the modal identification experiment which has emerged from the conceptual design studies conducted to-date. Emphasis throughout is on those aspects of the experiment which should be of interest to those attending the subject utilization conference. The presentation begins with some preparatory remarks to provide background and motivation for the experiment, describe the experiment in general terms, and cite the specific technical objectives. This is followed by a summary of the major results of the conceptual design studies conducted to define the baseline experiment. The baseline experiment which has resulted from the studies is then described.

Kvaternik, Raymond G.↗