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All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Titan's stratospheric temperature asymmetry: a radiative origin?

During the 1981 Voyager encounter, Titan's stratosphere exhibited a large thermal asymmetry, with high northern latitudes being colder than comparable southern latitudes. Given the short radiative time constant, this asymmetry would not be expected at the season of the Voyager observations (spring equinox), if the infrared and solar opacity sources were distributed symmetrically. We have investigated the radiative budget of Titan's stratosphere, using two selections of Voyager IRIS spectra recorded at symmetric northern and southern latitudes. In the region 0.1-1 mbar, temperatures are 7 K colder at 50 degrees N than at 53 degrees S and the difference reaches approximately 13 K at 5 mbar. On the other hand, the northern region is strongly enriched in nitriles and hydrocarbons, and the haze optical depth derived from the continuum emission between 8 and 15 micrometers is twice as large as in the south. Cooling rate profiles have been computed at the two locations, using the gas and haze abundances derived from the IRIS measurements. We find that, despite lower temperatures, the cooling rate profiles in the pressure range 0.15-5 mbar are 20 to 40% larger in the north than in the south, because of the enhanced concentrations of infrared radiators. Because the northern hemisphere appears darker than the southern one in the Voyager images, enhanced solar heating is also expected to take place at 50 degrees N. Solar heating rate profiles have been calculated, with two different assumptions on the origin of the hemispheric asymmetry. In the most likely case where it results from a variation in the absorbance of the haze material, the heating rates are found to be 12-15% larger at the northern location than at the southern one, a smaller increase than that in the cooling rates. If the lower albedo in the north results from an increase in the particle number density, a 55 to 75% difference is found for the pressure range 0.15-5 mbar, thus larger than that calculated for the cooling rates. Considering the uncertainties in the haze model, dynamical heat transport may significantly contribute to the meridional temperature gradients observed in the stratosphere. On the other hand, the latitudinal variation in gas and haze composition may be sufficient to explain the entire temperature asymmetry observed, without invoking a lag in the thermal response of the atmosphere due to dynamical inertia.

NASA Program Exobiology↗
NASA NTRS2011

Drop Size Distribution Measurements Supporting the NASA Global Precipitation Measurement Mission: Infrastructure and Preliminary Results

Global Precipitation Measurement Mission (GPM) retrieval algorithm validation requires datasets that characterize the 4-D structure, variability, and correlation properties of hydrometeor particle size distributions (PSD) and accumulations over satellite fields of view (5 -- 50 km). Key to this process is the combined use of disdrometer and polarimetric radar platforms. Here the disdrometer measurements serve as a reference for up-scaling dual-polarimetric radar observations of the PSD to the much larger volumetric sampling domain of the radar. The PSD observations thus derived provide a much larger data set for assessing DSD variability, and satellite-based precipitation retrieval algorithm assumptions, in all three spatial dimensions for a range of storm types and seasons. As one component of this effort, the GPM Ground Validation program recently acquired five 3rd generation 2D Video disdrometers as part of its Disdrometer and Radar Observations of Precipitation Facility (DROP), currently hosted in northern Alabama by the NASA Marshall Space Flight Center and the University of Alabama in Huntsville. These next-generation 2DVDs were operated and evaluated in different phases of data collection under the scanning domain of the UAH ARMOR C-band dual-polarimetric radar. During this period approximately 7500 minutes of PSD data were collected and processed to create gamma size distribution parameters using a truncated method of moments approach. After creating the gamma parameter datasets the DSDs were then used as input to T-matrix code for computation of polarimetric radar moments at C-band. The combined dataset was then analyzed with two basic objectives in mind: 1) the investigation of seasonal variability in the rain PSD parameters as observed by the 2DVDs; 2) the use of combined polarimetric moments and observed gamma distribution parameters in a functional form to retrieve PSD parameters in 4-D using the ARMOR radar for precipitation occurring in different seasons and for different rain system types. Preliminary results suggest that seasonal variations in the DSD parameters do occur, but are most pronounced when comparing tropical PSDs to either winter or summer convective precipitation. For example the previously documented shift to relatively smaller drop diameters in higher number concentrations for equivalent rain rate bins was observed in tropical storm rainbands occurring over Huntsville. On a more inter seasonal basis empirical fits between parameters such as D0 and ZDR do not appear to exhibit robust seasonal biases- i.e., one fit seems to work for all seasons within acceptable standard error (O[10%]) for estimates of D0. In polarimetric retrievals of the vertical variability in PSD (rain layer) for a tropical rainband we find that the Do varies with height when partitioned by specified precipitation categories (e.g., convective or stratiform, heavy and light stratiform etc.) but this variation is of order 10-20% and is smaller than the difference in D0 observed between the basic delineation of convective and stratiform precipitation types. Currently we are expanding our analysis of the vertical structure of the PSD to include several seasonally and/or dynamically-different storm system types (e.g., winter convection and stratiform events; summer mid-latitude convective etc.) sampled by ARMOR. The study will present the results of our combined analyses.

Petersen, Walter A.↗
NASA NTRS2002

CATS-based Air Traffic Controller Agents

This report describes intelligent agents that function as air traffic controllers. Each agent controls traffic in a single sector in real time; agents controlling traffic in adjoining sectors can coordinate to manage an arrival flow across a given meter fix. The purpose of this research is threefold. First, it seeks to study the design of agents for controlling complex systems. In particular, it investigates agent planning and reactive control functionality in a dynamic environment in which a variety perceptual and decision making skills play a central role. It examines how heuristic rules can be applied to model planning and decision making skills, rather than attempting to apply optimization methods. Thus, the research attempts to develop intelligent agents that provide an approximation of human air traffic controller behavior that, while not based on an explicit cognitive model, does produce task performance consistent with the way human air traffic controllers operate. Second, this research sought to extend previous research on using the Crew Activity Tracking System (CATS) as the basis for intelligent agents. The agents use a high-level model of air traffic controller activities to structure the control task. To execute an activity in the CATS model, according to the current task context, the agents reference a 'skill library' and 'control rules' that in turn execute the pattern recognition, planning, and decision-making required to perform the activity. Applying the skills enables the agents to modify their representation of the current control situation (i.e., the 'flick' or 'picture'). The updated representation supports the next activity in a cycle of action that, taken as a whole, simulates air traffic controller behavior. A third, practical motivation for this research is to use intelligent agents to support evaluation of new air traffic control (ATC) methods to support new Air Traffic Management (ATM) concepts. Current approaches that use large, human-in-the-loop simulations are unquestionably valuable for this purpose, but pose considerable logistical, fiscal, and experimental control problems. First, data analysis is extremely complicated, owing simply to the large number of participants and data sources in such simulations. In addition, experienced human air traffic controllers working adjacent sectors tend to flexibly adapt to the evolving control problem - potentially shifting to other strategies than those under investigation. In addition, their performance is tightly coupled to the control interface, which in the development phase may support some concepts and supporting strategies better than others. A simple shift in strategy by one controller can change the character of a particular traffic scenario dramatically, which makes experimental comparison of ATC performance under different traffic scenarios difficult. Training a given team of controllers on operations under a new ATM concept for a sufficient period of time could avert such difficulties, but instituting an adequate training program is expensive and logistically difficult.

Callantine, Todd J.↗
DOE OSTI2021

New Capability at ORNL: High Precision Uranium Titration

Destructive analytical measurements establish a nuclear facility’s nuclear material inventory and inventory differences for Nuclear Material Accountancy and Control. A nuclear laboratory’s ability to perform accurate high-precision analytical measurements is key for tracking large inventories within a facility’s material balance areas and during production to track material movement through dynamic processes. For uranium, these measurements are made by using several established high-precision measurement protocols. These include isotope dilution mass spectrometry, gravimetry, and potentiometric titrations. Whatever measurement technique a nuclear lab chooses to use, reference materials (RMs) with certified attributes and accompanying uncertainties are used to calibrate measurement systems, and are the cornerstone for accurate results. In addition to calibration, RMs provide for metrological traceability, are used for method development and validation, and thus provide critical evaluations of the appropriateness and performance of analytical processes used. Evaluations may include validation that a method is fit-for-purpose, quantification of systematic and random biases, and the evaluation of long-term and short-term performance metrics. High-precision measurement techniques require that measured attributes be certified to a high degree of precision in the RMs used—ultimately, to a higher degree than that of the measurement technique itself. The US authority on the production of special nuclear material Certified Reference Materials is the NBL Program Office (NBLPO), formally known as New Brunswick Laboratory (NBL). The NBLPO is responsible for the sales and distribution of existing NBL certified reference materials (CRMs) and for the production of the next generation of nuclear RMs. To accomplish its mission, NBLPO is establishing key base capabilities within the DOE laboratory complex that formerly existed at the NBL laboratory. The Nuclear Analytical Chemistry (NAC) section within the Chemical Sciences Division (CSD) at Oak Ridge National Laboratory (ORNL) is currently working with NBLPO to set up laboratory and measurement capabilities to provide measurements and capabilities for production and/or recertification of existing and future CRMs for uranium assay. The NBL-developed high-precision titration (HPT) method is a critically-evaluated, extremely precise and accurate primary method utilized for the determination of uranium content in a variety of uranium materials. The HPT method, combined with detailed balance weighing protocols, provides for an analytical methodology that is unsurpassed in precision and one in which all sources of error have been evaluated, a requirement of CRM certification. HPT capability within the United States was lost with the closure of the labs at NBL. The NAC has been collaborating with NBLPO to stand up and demonstrate the capability to perform uranium assay via HPT at ORNL. HPT can produce results with an expanded uncertainty of approximately 0.01% for pure uranium compounds, with typical precisions of <0.006%. The major tasks required to stand up the method at ORNL were the refurbishment of a dedicated lab and equipment setup, procedure development, analyst training, establishing method-specific quality assurance, and qualification of an analyst to perform the method. This report summarizes these tasks, outlines the documents drafted, and gives the outcome of the qualification titrations.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS2011

The Effects of Propellant Slosh Dynamics on the Solar Dynamics Observatory

The Solar Dynamics Observatory (SDO) mission, which is part of the Living With a Star program, was successfully launched and deployed from its Atlas V launch vehicle on February 11, 2010. SDO is an Explorer-class mission now operating in a geosynchronous orbit (GEO). The basic mission is to observe the Sun for a very high percentage of the 5-year mission (10-year goal) with long stretches of uninterrupted observations and with constant, high-data-rate transmission to a dedicated ground station located in White Sands, New Mexico. A significant portion of SDO's launch mass was propellant, contained in two large tanks. To ensure performance with this level of propellant, a slosh analysis was performed. This paper provides an overview of the SDO slosh analysis, the on-orbit experience, and the lessons learned. SDO is a three-axis controlled, single fault tolerant spacecraft. The attitude sensor complement includes sixteen coarse Sun sensors, a digital Sun sensor, three two-axis inertial reference units, two star trackers, and four guide telescopes. Attitude actuation is performed either using four reaction wheels or eight thrusters, depending on the control mode, along with single main engine which nominally provides velocity-change thrust. The attitude control software has five nominal control modes: three wheel-based modes and two thruster-based modes. A wheel-based Safehold running in the Attitude Control Electronics (ACE) box improves the robustness of the system as a whole. All six modes are designed on the same basic proportional-integral-derivative attitude error structure, with more robust modes setting their integral gains to zero. To achieve and maintain a geosynchronous orbit for a 2974-kilogram spacecraft in a cost effective manner, the SDO team designed a high-efficiency propulsive system. This bi-propellant design includes a 100-pound-force main engine and eight 5-pound-force attitude control thrusters. The main engine provides high specific impulse for the maneuvers to attain GEO, while the smaller Attitude Control System (ACS) thrusters manage the disturbance torques of the larger main engine and provide the capability for much smaller orbit adjustment burns. SDO's large solar profile produces a large solar torque disturbance and momentum buildup. This buildup drives the frequency of momentum unloads via ACS thrusters. SDO requires 1409 kilograms (which is approximately half the launch mass) of propellant to achieve and maintain the GEO orbit while performing the momentum unloads for 10 years.

Mason, Paul↗
DOE OSTI2023

Thermal Scattering Law Data Development for Paraffin Wax

Paraffin wax is often used as a nuclear moderator to slow down the fast neutrons in experimental critical assemblies [1]. It is a colorless and soft solid material that consists primarily of straight-chain alkanes (n-alkanes), which are hydrocarbons with the general formula CnH2n+2 [2-3]. The length of the hydrocarbon chain ranges from C20 to C30 and higher [2]. It is distinguished by its solid state at room temperature and begins to melt above approximately 310 K [4]. Paraffin wax is a commonly employed substance in the manufacture of shielding. One of its noteworthy characteristics is its ability to effectively absorb the neutrons. Also, it possesses a high macroscopic cross section, which enables it to efficiently moderate neutrons. As a result, paraffin wax is extensively utilized in various applications where moderation and shielding of neutrons are needed. For simulations, it is necessary to evaluate its thermal scattering law (TSL) and cross sections. Computationally, classical molecular dynamics (CMD) simulations provide the capability of simulating atomic details. For example, several unary, binary, and few multi component mixtures have been investigated of the paraffin model by using molecular dynamics simulations [5-12]. An assessment of thermal neutron scattering in a heavy paraffinic oil treated both as a solid and a viscous fluid containing 25% linear branched paraffin (C30H62), 35% one ring cycloalkane (C30H60), 15% two rings cycloalkane (C30H58), and 25% aromatic (C30H60) chains has been studied using CMD simulations for producing TSL data [13]. Nevertheless, there is lack of TSL and cross section data for paraffin wax as most of the reported analyses focus on the unary and binary mixture of n-alkanes, which is not consistent with actual paraffin wax [2]. In this work, we applied the equilibrium CMD simulations technique to explore the structure and dynamical properties of wax, which are fundamental input to calculate the TSL. A paraffin wax system was modeled using the CMD code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) [14-15] with the semi-empirical COMPASS [16] force field. The density of state (DOS) was calculated from the normalized velocity autocorrelation function (VACF), which is the Fourier transform of the normalized VACF. The DOS was used for the calculation of the TSL and thermal scattering cross sections. The paraffin wax atomic system was constructed by using the MedeA material design platform [17], and was benchmarked using available properties (i.e., density, bond lengths, angles, diffusivity, and viscosity).

Nuclear Criticality Safety Program (NCSP)↗
NASA NTRS2002

Motion of Drops on Surfaces with Wettability Gradients

A liquid drop present on a solid surface can move because of a gradient in wettability along the surface, as manifested by a gradient in the contact angle. The contact angle at a given point on the contact line between a solid and a liquid in a gaseous medium is the angle between the tangent planes to the liquid and the solid surfaces at that point and is measured within the liquid side, by convention. The motion of the drop occurs in the direction of increasing wettability. The cause of the motion is the net force exerted on the drop by the solid surface because of the variation of the contact angle around the periphery. This force causes acceleration of an initially stationary drop, and leads to its motion in the direction of decreasing contact angle. The nature of the motion is determined by the balance between the motivating force and the resisting hydrodynamic force from the solid surface and the surrounding gaseous medium. A wettability gradient can be chemically induced as shown by Chaudhury and Whitesides who provided unambiguous experimental evidence that drops can move in such gradients. The phenomenon can be important in heat transfer applications in low gravity, such as when condensation occurs on a surface. Daniel et al have demonstrated that the velocity of a drop on a surface due to a wettability gradient in the presence of condensation can be more than two orders of magnitude larger than that observed in the absence of condensation. In the present research program, we have begun to study the motion of a drop in a wettability gradient systematically using a model system. Our initial efforts will be restricted to a system in which no condensation occurs. The experiments are performed as follows. First, a rectangular strip of approximate dimensions 10 x 20 mm is cut out of a silicon wafer. The strip is cleaned thoroughly and its surface is exposed to the vapor from an alkylchlorosilane for a period lasting between one and two minutes inside a desiccator. This is done using an approximate line source of the vapor in the form of a string soaked in the alkylchlorosilane. Ordinarily, many fluids, including water, wet the surface of silicon quite well. This means that the contact angle is small. But the silanized surface resists wetting, with contact angles that are as large as 100 degs. Therefore, a gradient of wettability is formed on the silicon surface. The region near the string is highly hydrophobic, and the contact angle decreases gradually toward a small value at the hydrophilic end away from this region. The change in wettability occurs over a distance of several mm. The strip is placed on a platform within a Plexiglas cell. Drops of a suitable liquid are introduced on top of the strip near the hydrophobic end. An optical system attached to a video camera is trained on the drop so that images of the moving drop can be captured on videotape for subsequent analysis. We have performed preliminary experiments with water as well as ethylene glycol drops. Results from these experiments will be presented in the poster. Future plans include the refinement of the experimental system so as to permit images to be recorded from the side as well as the top, and the conduct of a systematic study in which the drop size is varied over a good range. Experiments will be conducted with different fluids so as to obtain the largest possible range of suitably defined Reynolds and Capillary numbers. Also, an effort will be initiated on theoretical modeling of this motion. The challenges in the development of the theoretical description lie in the proper analysis of the region in the vicinity of the contact line, as well as in the free boundary nature of the problem. It is known that continuum models assuming the no slip condition all the way to the contact line fail by predicting that the stress on the solid surface becomes singular as the contact line is approached. One approach for dealing with this issue has been to relax the no-slip boundary condition using the Navier model. Molecular dynamics simulations of the contact line region show that for a non-polar liquid on a solid surface, the no-slip boundary condition is in fact incorrect near the contact line. Furthermore, the same simulations also show that the usual relationship between stress and the rate of deformation breaks down in the vicinity of the contact line. In developing continuum theoretical models of the system, we shall accommodate this knowledge to the extent possible.

Subramanian, R. Shankar↗
NASA NTRS1999

Circadian and sleep-dependent regulation of hormone release in humans

Daily oscillations characterize the release of nearly every hormone. The circadian pacemaker, located in the suprachiasmatic nucleus of the hypothalamus, generates circadian, approximately 24-hour rhythms in many physiologic functions. However, the observed hormonal oscillations do not simply reflect the output of this internal clock. Instead, daily hormonal profiles are the product of a complex interaction between the output of the circadian pacemaker, periodic changes in behavior, light exposure, neuroendocrine feedback mechanisms, gender, age, and the timing of sleep and wakefulness. The interaction of these factors can affect hormonal secretory pulse frequency and amplitude, with each endocrine system differentially affected by these factors. This chapter examines recent advances in understanding the effects on endocrine rhythms of a number of these factors. Sleep exerts a profound effect on endocrine secretion. Sleep is a dynamic process that is characterized by periodic changes in electrophysiologic activity. These electrophysiologic changes, which are used to mark the state and depth of sleep, are associated with periodic, short-term variations in hormonal levels. The secretion of hormones such as renin and human growth hormone are strongly influenced by sleep or wake state, while melatonin and cortisol levels are relatively unaffected by sleep or wake state. In addition, sleep is associated with changes in posture, behavior, and light exposure, each of which is known to affect endocrine secretion. Furthermore, the tight concordance of habitual sleep and wake times with certain circadian phases has made it difficult to distinguish sleep and circadian effects on these hormones. Specific protocols, designed to extract circadian and sleep information semi-independently, have been developed and have yielded important insights into the effects of these regulatory processes. These results may help to account for changes in endocrine rhythms observed in circadian rhythm sleep disorders, including the dyssomnia of shift work and visual impairment. Yet to be fully investigated are the interactions of these factors with age and gender. Characterization of the factors governing hormone secretion is critical to understanding the temporal regulation of endocrine systems and presents many exciting areas for future research.

Non-NASA Center↗
NASA NTRS2013

Hypersonic Inflatable Aerodynamic Decelerator (HIAD) Technology Development Overview

The successful flight of the Inflatable Reentry Vehicle Experiment (IRVE)-3 has further demonstrated the potential value of Hypersonic Inflatable Aerodynamic Decelerator (HIAD) technology. This technology development effort is funded by NASA's Space Technology Mission Directorate (STMD) Game Changing Development Program (GCDP). This paper provides an overview of a multi-year HIAD technology development effort, detailing the projects completed to date and the additional testing planned for the future. The effort was divided into three areas: Flexible Systems Development (FSD), Mission Advanced Entry Concepts (AEC), and Flight Validation. FSD consists of a Flexible Thermal Protection Systems (FTPS) element, which is investigating high temperature materials, coatings, and additives for use in the bladder, insulator, and heat shield layers; and an Inflatable Structures (IS) element which includes manufacture and testing (laboratory and wind tunnel) of inflatable structures and their associated structural elements. AEC consists of the Mission Applications element developing concepts (including payload interfaces) for missions at multiple destinations for the purpose of demonstrating the benefits and need for the HIAD technology as well as the Next Generation Subsystems element. Ground test development has been pursued in parallel with the Flight Validation IRVE-3 flight test. A larger scale (6m diameter) HIAD inflatable structure was constructed and aerodynamically tested in the National Full-scale Aerodynamics Complex (NFAC) 40ft by 80ft test section along with a duplicate of the IRVE-3 3m article. Both the 6m and 3m articles were tested with instrumented aerodynamic covers which incorporated an array of pressure taps to capture surface pressure distribution to validate Computational Fluid Dynamics (CFD) model predictions of surface pressure distribution. The 3m article also had a duplicate IRVE-3 Thermal Protection System (TPS) to test in addition to testing with the Aerocover configuration. Both the Aerocovers and the TPS were populated with high contrast targets so that photogrammetric solutions of the loaded surface could be created. These solutions both refined the aerodynamic shape for CFD modeling and provided a deformed shape to validate structural Finite Element Analysis (FEA) models. Extensive aerothermal testing has been performed on the TPS candidates. This testing has been conducted in several facilities across the country. The majority of the testing has been conducted in the Boeing Large Core Arc Tunnel (LCAT). HIAD is continuing to mature testing methodology in this facility and is developing new test sample fixtures and control methodologies to improve understanding and quality of the environments to which the samples are subjected. Additional testing has been and continues to be performed in the NASA LaRC 8ft High Temperature Tunnel, where samples up to 2ft by 2ft are being tested over representative underlying structures incorporating construction features such as sewn seams and through-thickness quilting. With the successful completion to the IRVE-3 flight demonstration, mission planning efforts are ramping up on the development of the HIAD Earth Atmospheric Reenty Test (HEART) which will demonstrate a relevant scale vehicle in relevant environments via a large-scale aeroshell (approximately 8.5m) entering at orbital velocity (approximately 7km/sec) with an entry mass on the order of 4MT. Also, the Build to Print (BTP) hardware built as a risk mitigation for the IRVE-3 project to have a "spare" ready to go in the event of a launch vehicle delivery failure is now available for an additional sub-orbital flight experiment. Mission planning is underway to define a mission that can utilize this existing hardware and help the HIAD project further mature this technology.

Hughes, Stephen J.↗
DOE OSTI2023

Second Report of the Nuclear Data Subcommittee of the Nuclear Science Advisory Committee

The central importance of the nuclear data curated by the US Nuclear Data Program (USNDP) for clean energy generation, national security, nonproliferation, medical applications, and space exploration as well as basic science was described in a prior report issued by the DOE/NSF Nuclear Science Advisory Committee subcommittee on Nuclear Data (NSAC-ND) in September 2022. In this report, we present a set of fourteen (14) recommendations that will enhance and advance DOE-NP's stewardship of nuclear data. The first three recommendations focus on the existing core USNDP capabilities, namely: 1) Support the nuclear structure evaluation workforce to improve the currency, consistency, and accessibility of the Evaluated Nuclear Structure Data File (ENSDF); 2) Enhance nuclear reaction evaluation within the USNDP in support of the Evaluated Nuclear Data File (ENDF) through expansion of the workforce and integration of high-performance computing, automation, and machine learning and; 3) Continue atomic mass evaluation in support AME and NUBASE databases. This is followed by eight (8) recommendations representing new cross-cutting initiatives involving both measurement and evaluation to address outstanding nuclear data needs. These new initiatives require a highly trained, diverse workforce that includes personnel with expertise from both inside and outside the nuclear physics community from which evaluators have traditionally been recruited. As such, many of these initiatives are accomplished via a Topical Nuclear Data Collaborations (TNDC). A TNDC is made up of domestic and international stakeholders, subject matter and nuclear data experts, and nuclear data evaluators and features a workforce development plan to ensure that nuclear data evaluators maintain currency in the relevant applications and are seen as equity partners in the endeavor. These include: 1) Establish a coordinated effort to improve evaluation and modeling in nuclear astrophysics for stellar dynamics, multi-messenger astronomy and nucleosynthesis; 2) Initiate a TNDC to develop and maintain nuclear structure evaluation beyond discrete states, including nuclear level densities, photon strength functions and photonuclear data for improved reaction modeling, and exploring nuclear structure at finite temperature; 3) Create a TNDC to perform correlated fission data evaluation, including cross sections, fragment yields, v(A), v(E n ) for nuclear energy, national security, nonproliferation and basic science; 4) From a panel of subject matter experts to establish and annually update a roster of key decay data to nurture its accelerated dissemination including both measurement and evaluation for targeted high-value nuclides for national security, nonproliferation and medical applications; 5) Comprehensive, consistent neutron-induced structure and reaction data for nuclear energy, national security, nonproliferation and planetary nuclear spectroscopy; 6) Charged-particle stopping powers for detector design, space effects and ion beam therapy; 7) High-energy reactions for space exploration and medical nuclide production, and; 8) The creation of an infrastructure for open data and data preservation for use by the entire nuclear physics community. All told, these initiatives require approximately $6.5M increase in NP support of the USNDP in fiscal year 2023 dollars and would require at least 3-5 years to carry out due to the length of time needed to recruit and train new nuclear data researchers. This relatively modest investment would help ensure that the fruits of the nuclear data research carried out by DOE-NP and its collaborators would be brought to bear to address some of the most important needs of our nation and the world. To ensure effective execution of this plan, we present an overview of recruitment, training, and retention goals for the USNDP, the centerpiece of which is a mutually agreed upon code of conduct. Finally, we identify the facility and instrumentation needed to perform the recommended experimental activities. This includes a short review of target fabrication capabilities, reactors, neutron beam, light- and heavy-stable ion, gamma-ray, high-energy and radioactive ion beam facilities. Lastly, a more complete appendix of experimental facilities previously compiled is included with new input provided for 6 facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1992

Control-structure-thermal interactions in analysis of lunar telescopes

The lunar telescope project was an excellent model for the CSTI study because a telescope is a very sensitive instrument, and thermal expansion or mechanical vibration of the mirror assemblies will rapidly degrade the resolution of the device. Consequently, the interactions are strongly coupled. The lunar surface experiences very large temperature variations that range from approximately -180 C to over 100 C. Although the optical assemblies of the telescopes will be well insulated, the temperature of the mirrors will inevitably fluctuate in a similar cycle, but of much smaller magnitude. In order to obtain images of high quality and clarity, allowable thermal deformations of any point on a mirror must be less than 1 micron. Initial estimates indicate that this corresponds to a temperature variation of much less than 1 deg through the thickness of the mirror. Therefore, a lunar telescope design will most probably include active thermal control, a means of controlling the shape of the mirrors, or a combination of both systems. Historically, the design of a complex vehicle was primarily a sequential process in which the basic structure was defined without concurrent detailed analyses or other subsystems. The basic configuration was then passed to the different teams responsible for each subsystem, and their task was to produce a workable solution without requiring major alterations to any principal components or subsystems. Consequently, the final design of the vehicle was not always the most efficient, owing to the fact that each subsystem design was partially constrained by the previous work. This procedure was necessary at the time because the analysis process was extremely time-consuming and had to be started over with each significant alteration of the vehicle. With recent advances in the power and capacity of small computers, and the parallel development of powerful software in structural, thermal, and control system analysis, it is now possible to produce very detailed analyses of intermediate designs in a much shorter period of time. The subsystems can thus be designed concurrently, and alterations in the overall design can be quickly adopted into each analysis; the design becomes an iterative process in which it is much easier to experiment with new ideas, configurations, and components. Concurrent engineering has the potential to produce efficient, highly capable designs because the effect of one subystem on another can be assessed in much more detail at a very early point in the program. The research program consisted of several tasks: scale a prototype telescope assembly to a 1 m aperture, develop a model of the telescope assembly by using finite element (FEM) codes that are available on site, determine structural deflections of the mirror surfaces due to the temperature variations, develop a prototype control system to maintain the proper shape of the optical elements, and most important of all, demonstrate the concurrent engineering approach with this example. In addition, the software used for the finite element models and thermal analysis was relatively new within the Program Development Office and had yet to be applied to systems this large or complex; understanding the software and modifying it for use with this project was also required. The I-DEAS software by Structural Dynamics Research Corporation (SDRC) was used to build the finite element models, and TMG developed by Maya Heat Transfer Technologies, Ltd. (which runs as an I-DEAS module) was used for the thermal model calculations. All control system development was accomplished with MATRIX(sub X) by Integrated Systems, Inc.

Thompson, Roger C.↗
NASA NTRS2011

Solar Dynamics Observatory Guidance, Navigation, and Control System Overview

The Solar Dynamics Observatory (SDO) was designed and built at the Goddard Space Flight Center, launched from Cape Canaveral on February 11, 2010, and reached its final geosynchronous science orbit on March 16, 2010. The purpose of SDO is to observe the Sun and continuously relay data to a dedicated ground station. SDO remains Sun-pointing throughout most of its mission for the instruments to take measurements of the Sun. The SDO attitude control system (ACS) is a single-fault tolerant design. Its fully redundant attitude sensor complement includes sixteen coarse Sun sensors (CSSs), a digital Sun sensor (DSS), three two-axis inertial reference units (IRUs), and two star trackers (STs). The ACS also makes use of the four guide telescopes included as a part of one of the science instruments. Attitude actuation is performed using four reaction wheels assemblies (RWAs) and eight thrusters, with a single main engine used to provide velocity-change thrust for orbit raising. The attitude control software has five nominal control modes, three wheel-based modes and two thruster-based modes. A wheel-based Safehold running in the attitude control electronics box improves the robustness of the system as a whole. All six modes are designed on the same basic proportional-integral-derivative attitude error structure, with more robust modes setting their integral gains to zero. This paper details the final overall design of the SDO guidance, navigation, and control (GN&C) system and how it was used in practice during SDO launch, commissioning, and nominal operations. This overview will include the ACS control modes, attitude determination and sensor calibration, the high gain antenna (HGA) calibration, and jitter mitigation operation. The Solar Dynamics Observatory mission is part of the NASA Living With a Star program, which seeks to understand the changing Sun and its effects on the Solar System, life, and society. To this end, the SDO spacecraft carries three Sun-observing instruments: Helioseismic and Magnetic Imager (HMI), led by Stanford University; Atmospheric Imaging Assembly (AIA), led by Lockheed Martin Space and Astrophysics Laboratory; and Extreme Ultraviolet Variability Experiment (EVE), led by the University of Colorado. The basic mission is to observe the Sun for a very high percentage of the 5-year mission (10-year goal) with long stretches of uninterrupted observations and with constant, high-data-rate transmission to a dedicated ground station to be located in White Sands, New Mexico. These goals guided the design of the spacecraft bus that will carry and service the three-instrument payload. Overarching design goals for the bus are geosynchronous orbit, near-constant Sun observations with the ability to fly through eclipses, and constant HGA contact with the dedicated ground station. A three-axis stabilized ACS is needed both to point at the Sun accurately and to keep the roll about the Sun vector correctly positioned with respect to the solar north pole. This roll control is especially important for the magnetic field imaging of HM I. The mission requirements have several general impacts on the ACS design. Both the AIA and HMI instruments are very sensitive to the blurring caused by jitter. Each has an image stabilization system (ISS) with some ability to filter out high frequency motion, but below the bandwidth of the ISS the control system must compensate for disturbances within the ACS bandwidth or avoid exciting jitter at higher frequencies. Within the ACS bandwidth, the control requirement imposed by AIA is to place the center of the solar disk no more than 2 arc sec, 3 , from a body-defined target based on one of the GTs that accompany the instrument. This body-defined target, called the science reference boresight (SRB), was determined from the postlaunch orientation of the GTs by averaging the bounding telescope boresights for pitch to get a pitch SRB coordinate, and by averaging the bounding boresights for yaw toet the yaw SRB coordinate. The location of this SRB in the 0.5-deg field-of-view for each GT then becomes the central target for each telescope; one GT is selected for use as the ACS controlling guide telescope (CGT) at any given time. Fine Sun-pointing is effected based on this SRB for all three instruments when the Sun is within the linear range of the CGT. In addition to limiting jitter, HMI science requires averaging several observations, making the instrument sensitive to low frequency motion that induces differential motion between each observation. This requires the spacecraft attitude to be stable about the roll axis to approximately 10 arcsec over a ten-minute period. Instrument calibrations require that the spacecraft point the SRB up to 2.5 degrees in pitch and yaw away from the center of the Sun, placing the Sun outside the field-of-view of the guide telescopes. In such instances, when the GTs cannot provide the definitive target for the ACS, on-board attitude determination combined with ephemeris prediction of the Sun direction must provide the definitive target. EVE is capable of observing the Sun with less dependence on attitude control. However, the ground data processing needs for calibrations result in the most strict attitude knowledge requirements for the mission: [35,70,70] arcsec, 3 , of knowledge with respect to the center of the solar disk. In addition to driving the ACS sensor selection, the knowledge requirements, which have their effect primarily during Inertial mode calibrations, drive the accuracy requirements for the solar ephemeris. The need to achieve and maintain geosynchronous orbit (GEO) drove the need for high-efficiency propulsive systems and appropriate attitude control. The main engine provided high specific impulse for the maneuvers to attain GEO, while the smaller ACS thrusters managed the disturbance torques of the larger engine and provided the capability for much smaller adjustment burns on orbit. SDO s large solar profile means that solar radiation pressure is a large torque disturbance, and the momentum buildup from this disturbance and the GEO altitude drives the ACS to use thrusters to manage vehicle momentum. The demanding data capture budget for the mission, however, requires SDO to avoid frequent thruster maneuvers, while concerns about on-orbit jitter restrict the maximum desired wheel speeds desired from the RWAs. The plan for on-orbit wheel speed and momentum management will be discussed as well as what is now being done in operation after the jitter environment was characterized. The SDO ACS hardware complement is single-fault tolerant. Two main processors carry virtually identical copies of the command and data handling and ACS software, and two identical attitude control electronics (ACE) boxes carry Coldfire processors with contingency ACS software and other hardware interface cards; the ACE structure allows reaction wheels to be commanded by the Sun-pointing Safehold independent of the Mil Std 1553 data bus. The sixteen Adcole CSSs are grouped into primary and backup sets of eight sensors, each set providing the ability to calculate a sun vector. Each set of eight eyes provides full 4 -steradian coverage. The Adcole DSS comprises an optics head and a separate electronics box providing a 1553 data interface. The electronics box is mounted inside the Faraday cage created by the spacecraft bus module. The DSS head with its 32- deg square FOV is mounted on the instrument module with its boresight along the spacecraft X axis, nearly aligned with the Sun during observations. Adcole has designed the DSS calibration parameters so that the accuracy is 0.24 arcminutes within 10 deg of the boresight, and diminishes to 3 arcminutes as the Sun moves towards the edges of its FOV . This DSS calibration scheme provides higher accuracy attitude determination over the range of the instrument calibration maneuvers.

Morgenstern, Wendy M.↗
NASA NTRS2008

Relating a Spectral Index from MODIS and Tower-based Measurements to Ecosystem Light Use Efficiency for a Fluxnet-Canada Coniferous Forest

As part of the North American Carbon Program effort to quantify the terrestrial carbon budget of North America, we have been examining the possibility of retrieving ecosystem light use efficiency (LUE, the carbon sequestered per unit photosynthetically active radiation) directly from satellite observations. Our novel approach has been to compare LUE derived from tower fluxes with LUE estimated using spectral indices computed from MODIS satellite observations over forests in the Fluxnet-Canada Research Network, using the MODIS narrow ocean bands acquired over land. We matched carbon flux data collected around the time of the MODIS mid-day overpass for over one hundred relatively clear days in five years (2001-2006) from a mature Douglas fir forest in British Columbia. We also examined hyperspectral reflectance data collected diurnally from the tower in conjunction with the eddy correlation fluxes and meteorological measurements made throughout the 2006 growing season at this site. The tower-based flux data provided an opportunity to examine diurnal and seasonal LUE processes and their relationship to spectral indices at the scale of the forest stand. We evaluated LUE in conjunction with the Photochemical Reflectance Index (PRI), a normalized difference spectral index that uses 531 nm and a reference band to capture responses to high light induced stress afforded by the xanthophyll cycle. Canopy structure information, retrieved from airborne laser scanning radar (LiDAR) observations, was used to partition the forest canopy into sunlit and shaded fractions throughout the day, on numerous days during 2006. At each observation period throughout a day, the PRI was examined for the sunlit, shaded, and intermediate canopy segments defined by their instantaneous position relative to the solar principal plane (SPP). The sunlit sector was associated with the illumination "hotspot" (the reflectance backscatter maximum), the shaded sector with the "cold or dark spot" (the reflectance forward scatter minimum), while the intermediate, mixed sunlit/shade sector was located in the cross-plane to the SPP. The PRI indices clearly captured the differences in leaf groups, with sunlit foliage exhibiting the lowest values on sunny days throughout the 2006 season. When tower-based canopy-level LUE was recalculated to estimate foliage-based values (LUE(sub foilage) for the three foliage groups under their incident light environments, a strong linear relationship for PRI:LUE(sub foilage) was demonstrated (0.6 less than or equal to r(sup 2) less than or equal to 0.8, n=822, P<0.0001). The MODIS data represent relatively large areas when acquired at nadir (approx.1 sq km) or at variable off-nadir view angles (greater than or equal to 1 sq km) looking forward or aft. Nevertheless, a similar relationship between MODIS PRI and tower-based LUE was obtained from satellite observations (r(sup 2) = 0.76, n=105, P= 0.026) when the azimuth offsets from the SPP for off-nadir observations were considered. At this relatively high latitude of 50 degrees, the MODIS directional observations were offset from the SPP by approximately 50 degrees, but still represented backscatter or forward scatter sectors of the bidirectional reflectance distribution function (BRDF). The backscatter observations sampled the sunlit forest and provided lower PRI values, in general, than the forward scatter observations from the shaded forest. Since the hotspot and darkspot were not typically directly observed, the dynamic range for MODIS PRI was less than that observed in the SPP at the canopy level; therefore, MODIS PRI values were more similar to those observed in sifu in the BRDF cross-plane. While not ideal in terms of spatial resolution or optimal viewing configuration, the MODIS observations nevertheless provide a means to monitor forest under stress using narrow spectral band indices and off-nadir observations. This research has stimulated several spin-off studies for remote sensinf LUE, and demonstrates the importance of the connection between ecosystem structure and physiological function.

Middleton, Elizabeth M.↗
DOE OSTI2023

Overview of the DESI Milky Way Survey

Abstract We describe the Milky Way Survey (MWS) that will be undertaken with the Dark Energy Spectroscopic Instrument (DESI) on the Mayall 4 m telescope at the Kitt Peak National Observatory. Over the next 5 yr DESI MWS will observe approximately seven million stars at Galactic latitudes ∣ b ∣ > 20°, with an inclusive target selection scheme focused on the thick disk and stellar halo. MWS will also include several high-completeness samples of rare stellar types, including white dwarfs, low-mass stars within 100 pc of the Sun, and horizontal branch stars. We summarize the potential of DESI to advance understanding of the Galactic structure and stellar evolution. We introduce the final definitions of the main MWS target classes and estimate the number of stars in each class that will be observed. We describe our pipelines for deriving radial velocities, atmospheric parameters, and chemical abundances. We use ≃500,000 spectra of unique stellar targets from the DESI Survey Validation program (SV) to demonstrate that our pipelines can measure radial velocities to ≃1 km s −1 and [Fe/H] accurate to ≃0.2 dex for typical stars in our main sample. We find the stellar parameter distributions from ≈100 deg 2 of SV observations with ≳90% completeness on our main sample are in good agreement with expectations from mock catalogs and previous surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1995

Lead-Lag Control for Helicopter Vibration and Noise Reduction

As a helicopter transitions from hover to forward flight, the main rotor blades experience an asymmetry in flow field around the azimuth, with the blade section tangential velocities increasing on the advancing side and decreasing on the retreating side. To compensate for the reduced dynamic pressure on the retreating side, the blade pitch angles over this part of the rotor disk are increased. Eventually, a high enough forward speed is attained to produce compressibility effects on the advancing side of the rotor disk and stall on the retreating side. The onset of these two phenomena drastically increases the rotor vibratory loads and power requirements, thereby effectively establishing a limit on the maximum achievable forward speed. The alleviation of compressibility and stall (and the associated decrease in vibratory loads and power) would potentially result in an increased maximum forward speed. In the past, several methods have been examined and implemented to reduce the vibratory hub loads. Some of these methods are aimed specifically at alleviating vibration at very high flight speeds and increasing the maximum flight speed, while others focus on vibration reduction within the conventional flight envelope. Among the later are several types passive as well as active schemes. Passive schemes include a variety of vibration absorbers such as mechanical springs, pendulums, and bifilar absorbers. These mechanism are easy to design and maintain, but incur significant weight and drag penalties. Among the popular active control schemes in consideration are Higher Harmonic Control (HHC) and Individual Blade Control (IBC). HHC uses a conventional swash plate to generate a multi-cyclic pitch input to the blade. This requires actuators capable of sufficiently high power and bandwidth, increasing the cost and weight of the aircraft. IBC places actuators in the rotating reference frame, requiring the use of slip rings capable of transferring enough power to the actuators. Both schemes cause an increase in pitch link loads. Trailing Edge Flap (TEF) deployment can also used to generate unsteady aerodynamic forces and moments that counter the original vibratory loads, and thereby reduce rotor vibrations. While the vibrations absorbers, HHC, IBC, and TEF concepts discussed above attempt to reduce the vibratory loads, they do not specifically address the phenomena causing the vibrations at high advance ratios. One passive method that attempts to directly alleviate compressibility and stall, instead of reducing the ensuing vibrations, is the use of advanced tip designs. Taper, sweep, anhedral, and the manipulation of other geometric properties of the blade tips can reduce the severity of stall and compressibility effects , as well as reduce rotor power. A completely different approach to solve these problems is the tiltrotor configuration. As the forward velocity of the aircraft increases, the rotors, in this case, are tilted forward until they are perpendicular to the flow and act as propellers. This eliminates the edgewise flow encountered by conventional rotors and circumvents all the problems associated with flow asymmetry. However, the success involves a tremendous increase in cost and complexity of the aircraft. Another possible approach that has been proposed for the alleviation of vibratory loads at high forward flight speeds involves the use of controlled lead-lag motions to reduce the asymmetry in flow. A correctly phased 1/rev controlled lag motion could be introduced such that it produces a backward velocity on the advancing side and a forward velocity on the retreating side, to delay compressibility effects and stall to a higher advance ratio. Using a large enough lead-lag amplitude, the tip velocities could be reduced to levels encountered in hover. This concept was examined by two groups in the 1950's and early 1960's. In the United States, the Research Labs Division of United Aircraft developed a large lead-lag motion rotor, meant to achieve lag motion amplitudes up to 45 degrees. In order to reduce the required actuation force, the blade hinges were moved to 40% of the blade radius to increase the rotating lag frequency to approximately 1/rev. The blade hinges were redesigned to produce a flap-lag coupling so the large flapwise aerodynamic loads could be exploited to actuate the blades in the lag direction. A wind tunnel test of this rotor concept revealed actuation and blade motion scheduling problems. The project was eventually discontinued due to these problems and high blade stresses. Around the same time, at Boelkow in Germany, a similar lead-lag rotor program was conducted under the leadership of Hans Derschmidt. Here, too, the blade hinges were moved outboard to 34% radius to reduce the actuation loads. The main difference between this and the United Aircraft program was the use of a mechanical actuation scheme with maximum lead-lag motions of 400. This program was also discontinued for unclear reasons. The present study is directed toward conducting a comprehensive analytical examination to evaluate the effectiveness of controlled lead-lag motions in reducing vibratory hub loads and increasing maximum flight speed. Since both previous studies on this subject were purely experimental, only a limited data set and physical understanding of the problem was obtained. With the currently available analytical models and computational resources, the present effort is geared toward developing an in-depth physical understanding of the precise underlying mechanisms by which vibration reduction may be achieved. Additionally, in recognition of the fact that large amplitude lead-lag motions would - (i) be difficult to implement, and (ii) produce very large blade stresses; the present study examines the potential of only moderate-to-small lead-lag motions for reduction of vibratory hub loads. Using such an approach, the emphasis is not on eliminating the periodic variations in tangential velocity at the blade tip, but at best reducing these variations slightly so that compressibility and stall are delayed to slightly higher advance ratios. This study was conducted in two steps. In the first step, a hingeless helicopter rotor was modeled using rigid blades undergoing flap-lag-torsion rotations about spring restrained hinges and bearings. This model was then modified by separating the lead-lag degree of freedom into two components, a free and a prescribed motion. Using this model, a parametric study of the effect of phase and amplitude of a prescribed lead-lag motion on hub vibration was conducted. The data gathered was analyzed to obtain an understanding of the basic physics of the problem and show the capability of this method to reduce vibration and expand the flight envelope. In the second half of the study, the similar analysis was conducted using an elastic blade model to confirm the effects predicted by the simpler model.

Gandhi, Farhan↗
DOE OSTI2020

RELAP-7 Application and Enhancement for FLEX Strategies and ATF Behavior under Extended Loss of AC Power Conditions

This report summarizes the results of a three-year research project sponsored by the U.S. Department of Energy (DOE) Nuclear Energy University Program (NEUP) to enhance and apply the RELAP-7 code by adding and improving several important components (e.g., a mechanistic Reactor Core Isolation Cooling (RCIC) system model) for thermal hydraulic studies of LWRs under ELAP conditions and evaluating the time available for transition to portable FLEX equipment. The project team included University of Massachusetts–Lowell, The Ohio State University, Texas A&M University, Idaho National Laboratory and Oak Ridge National Laboratory. In the Fukushima accident, it was found that the RCIC system played a crucial role in delaying core meltdown by almost three days in Fukushima Daiichi Unit 2, because of self-regulated operation of the steam driven RCIC turbine-pump injection system. Steam flow in the convergent-divergent nozzles of the RCIC Terry turbine is two-phase non-equilibrium transonic flow with homogenous nucleation condensation. To more accurately predict the dynamic process and behavior of the transonic compressible steam flow, a one-dimensional transient two-phase analytical model is presented. A simplified four-fluid model was employed in the present work with the consideration of four separate fluid fields: vapor, liquid film, entrained droplets and condensed droplets. The mass, momentum and energy interactions between the fluids were considered and modeled. An extended seven-equation non-equilibrium critical flow model was developed to obtain the critical pressure and velocities of each phase at the nozzle throat. To predict the wetness in the divergent section, a mechanistic nucleation condensation model was integrated in the nozzle analysis model, considering the generation and consequent growth of droplets. The governing differential equations on a staggered grid were discretized using the second-order Lax-Wendroff scheme with a flux limiter, and the Semi-Implicit Method for Pressure-Linked Equation (SIMPLE) algorithm was employed to solve the discrete linear system. To demonstrate the predictability and reliability of the physical models and the numerical method proposed in the present work, three representative nozzles were modeled and simulated. The results show good agreement with the available experimental data, even for condensation shock. Then, the 1D nozzle model was employed to obtain nozzle flow tables of the Terry turbine nozzle for different working pressures which can cover the operation pressure range of the RCIC system. A mechanistic RCIC turbine-pump system model was developed and implemented in the system code TRACE to simulate dynamic responses of the RCIC system under Beyond Design Basis Accident (BDBA) conditions. The turbine-pump governing equations are based on the control volume approach of the angular momentum balance. The physics based mechanistic RCIC model was developed using the TRACE control system components (i.e., signal variables, control blocks, and tables), and incorporated into a TRACE boiling water reactor (BWR) model. The TRACE model in this report has a detailed nodalization of the reactor pressure vessel (RPV), and all of the major flow paths and system components, including the safety relief valves (SRVs) and the containment suppression pool and drywell. Based on the nozzle flow tables generated from the 1D nozzle model developed, the turbine drive torque can be calculated from table lookup. Since the detailed specifications of the RCIC pump are unavailable, the homologous curves for a Bingham pump were used in the current pump component. A station black-out (SBO) accident test problem was selected to demonstrate the TRACE RCIC model. The short-term SBO simulations were performed for two cladding materials: Zircaloy and FeCrAl, to demonstrate the effect of the accident tolerant fuel cladding on fuel heat-up under BDBA accident conditions. The wetwell plays a vital safety role in SBO and other BWR accident scenarios in that it can reduce containment pressure and supply additional core make-up water. The suppression pool temperature distribution has a very large impact on both RPV and containment pressure. Thus, another novel contribution of the project comes mainly from an improved, systems-level wetwell model which can capture buoyancy-induced thermal stratification effects due to steam injection and condensation. A two-zone stratified wetwell model has been implemented in RELAP-7 and some results from that model are presented. This wetwell model is capable of simulating thermal stratification due to a low steam mass injection rate. With a low mass flow rate, the model assumes that all the steam condenses within the pipe and the resulting plume can be approximated with a purely buoyant, heat-source driven model. The wetwell model developed with these assumptions is adequate to simulate slow transients such as extended SBO transients.

42 ENGINEERING↗
DOE OSTI2023

NbV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-vanadium (Nb-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and V. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name case-N where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. and Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15-50 (1996) (4) Kresse, G. and Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2023

NbTa_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-tantalum (Nb-Ta). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb. For Ta, p semi-core states as valence were chosen. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for ternary alloys is AXBYCZ, where A, B, and C refer to the constituents, and X, Y, and Z are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name case-N where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. and Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15-50 (1996) (4) Kresse, G. and Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

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