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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
DOE OSTI1995

Nuclear Safety [Vol. 36, No. 2, July-December 1995]

Nuclear Safety is a journal that covers significant issues in the field of nuclear safety. Its primary scope is safety in the design, construction, operation, and decommissioning of nuclear power reactors worldwide and the research and analysis activities that promote this goal, but it also encompasses the safety aspects of the entire nuclear fuel cycle, including fuel fabrication, spent-fuel processing and handling, and nuclear waste disposal, the handling of fissionable materials and radioisotopes, and the environmental effects of all these activities. Table of Contents for this issue follows. THE CHORNOBYL ACCIDENT: 195 The Chornobyl Accident Revisited, Part III: Chernobyl Source Term Release Dynamics and Reconstruction of Events During the Active Phase, A. R. Sich; GENERAL SAFETY CONSIDERATIONS: 218 Second ANS Workshop on the Safety of Soviet-Designed Nuclear Power Plants, R. A. Bari; 234 Elements of a Nuclear Criticality Safety Program, C. M. Hopper; 243 Rickover, Excellence, and Criticality Safety Programs, R. E. Wilson; ACCIDENT ANALYSIS: 249 Transient Analysis of the PIUS Advanced Reactor Design with the TRAC-PF1/MOD2 Code, B. E. Boyack, J. L Steiner, S. C. Harmony, H. J. Stumpf, and J. F. Lime; 278 The Hierarchy-By-Interval Approach to Identifying Important Models that Need Improvement in Severe-Accident Simulation Codes, T. J. Heames, M. Khatib-Rahbar, J. E. Kelly, R. P. Jenks-Johnson, and Y.-S. Chen; 290 RELAP5/MOD3 Code Coupling Model, R. P. Martin; 299 Missiles Caused by Severe Pressurized-Water Reactor Accidents, R. Krieg; DESIGN FEATURES: 310 Validation of COMMIX with Westinghouse AP-600 PCCS Test Data, J. G. Sun, T. H. Chien, J. Ding, and W T. Sha; ENVIRONMENTAL EFFECTS: 321 Spent Nuclear Fuel Characterization for a Bounding Reference Assembly for the Receiving Basin for Off-Site Fuel, S. D. Kahook, R. L. Garrett, L. R. Canas, and M J. Beckum; OPERATING EXPERIENCES: 332 Reactor Shutdown Experience, Compiled by J. W. Cletcher; U.S. NUCLEAR REGULATORY COMMISSION INFORMATION AND ANALYSES: 335 Reactor Coolant System Blowdown at Wolf Creek on September 17, 1994, J. V. Kauffman and S. L. Israel; RECENT DEVELOPMENTS: 344 Reports, Standards, and Safety Guides, D. S. Oueener; 349 Proposed Rule Changes as of June 30, 1995; ANNOUNCEMENTS: 320 Symposium on Acceptability of Risk From Radiation—Application to Manned Space Flight; 320 24th DOE/NRC Nuclear Air Cleaning and Treatment Conference; 361 Radiation Biology and Radiation Protection— Modern Developments and Tendencies in Radiation Biology; 362 1997 IEEE Sixth Conference on Human Factors and Power Plants; 354 The Authors; 360 Reviewers of Nuclear Safety, Vol. 36.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Gas phase synthesis of the C40 nano bowl C 40 H 10

Nanobowls represent vital molecular building blocks of end-capped nanotubes and fullerenes detected in combustion systems and in deep space such as toward the planetary nebula TC-1, but their fundamental formation mechanisms have remained elusive. By merging molecular beam experiments with electronic structure calculations, we reveal a complex chain of reactions initiated through the gas-phase preparation of benzocorannulene (C 24 H 12 ) via ring annulation of the corannulenyl radical (C 20 H 9 • ) by vinylacetylene (C 4 H 4 ) as identified isomer-selectively in situ via photoionization efficiency curves and photoion mass-selected threshold photoelectron spectra. In silico studies provided compelling evidence that the benzannulation mechanism can be expanded to pentabenzocorannulene (C 40 H 20 ) followed by successive cyclodehydrogenation to the C40 nanobowl (C 40 H 10 ) – a fundamental building block of buckminsterfullerene (C 60 ). This high-temperature pathway opens up isomer-selective routes to nanobowls via resonantly stabilized free-radical intermediates and ring annulation in circumstellar envelopes of carbon stars and planetary nebulae as their descendants eventually altering our insights of the complex chemistry of carbon in our Galaxy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Experimental study of three-dimensional CO 2 -water drainage and fracture-matrix interactions in fractured porous media

Estimation of CO 2 storage capacity in fractured porous reservoirs requires a better understanding of the CO 2 -water flow fundamentals in fracture-matrix systems. There are few core-flood experiments on three-dimensional CO 2 -water drainage in a fracture-matrix system, yet none have examined the impacts of the capillary continuity of fractures and fracture-matrix interactions. In this study, twelve drainage experiments were conducted in four fracture-matrix columns, each comprising a vertical stack of a cylindrical rock core, a filter paper serving as an analogue to a horizontal fracture, and a ceramic plate. Here, the core sample was surrounded by open space at the top and circumferential sides to model fractures, allowing for 3-D CO 2 -water drainage in the rock core and displaced water draining across the horizontal fracture. X-ray computed tomography was conducted to visualize the dynamic invasion/drainage processes in four rock core samples showing contrasts in anisotropy, permeability, and heterogeneity. Experimental results show (1) the equilibrium CO 2 saturations in the rock matrix vary from 0.10 to 0.60 at controlled capillary pressures up to 200 kPa, (2) the CO 2 saturations in the matrix increase with water saturation in the horizontal fracture resulting in better capillary continuity for water to drain across the fracture, and (3) the fracture water saturation can be enhanced by the non-uniform fracture capillary pressure and countercurrent flow of CO 2 and water across the fracture-matrix interface. In the case of high fracture water saturation, matrix CO 2 saturation largely depends on matrix anisotropy and heterogeneity. The core-scale experimental results contribute to understand the fracture-matrix interactions and CO 2 storage efficiency in fractured porous media.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

IDAES-PSE 2.5.0 Release

The Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform is a versatile computational environment offering extensive process systems engineering (PSE) capabilities for optimizing the design and operation of complex, interacting technologies and systems. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest cost, most environmentally sustainable solutions while supporting the full process modeling lifecycle, from conceptual design to dynamic optimization and control. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications. IDAES-PSE 2.5.0 Release Highlights Upcoming Changes IDAES will be switching to the new Pyomo solver interface in the next release. Whilst this will hopefully be a smooth transition for most users, there are a few important changes to be aware of. The new solver interface uses a different version of the IPOPT writer (“ipopt_v2”) and thus any custom configuration options you might have set for IPOPT will not carry over and will need to be reset. By default, the new Pyomo linear presolver will be activated with ipopt_v2. Whilst are working to identify any bugs in the presolver, it is possible that some edge cases will remain. IDAES will begin deploying a new set of scaling tools and APIs over the next few releases that make use of the new solver writers. The old scaling tools and APIs will remain for backward compatibility but will begin to be deprecated. New Models, Tools and Features New diagnostics check for near-parallel variables and constraints. New diagnostics tools for identifying causes of infeasibility in models. New example for creating a custom model of a liquid-liquid extractor unit operation. Bug Fixes Fixed bug in Gibbs reactor that caused it to appear to have additional spurious degrees of freedom. Fixed bug in the Modular Property Framework that would cause errors when trying to use phase-based material balances with phase equilibria. Fixed bug in Modular Properties Framework that caused errors when initializing models with non-vapor-liquid phase equilibria. Testing and Robustness Deployed the IDAES Diagnostics Toolbox to confirm that there are no structural or numerical issues in the core model libraries. Additional robustness tests for core model, and some associated improvements in the converge tester class. Fixed a number of issues that were causing unexpected warnings to be emitted during testing. Deprecations and Removals Removed examples for RIPE tool which has not been supported for a number of releases.

AS↗
NASA NTRS2005

Entry Abort Determination Using Non-Adaptive Neural Networks for Mars Precision Landers

The 2009 Mars Science Laboratory (MSL) will attempt the first precision landing on Mars using a modified version of the Apollo Earth entry guidance program. The guidance routine, Entry Terminal Point Controller (ETPC), commands the deployment of a supersonic parachute after converging the range to the landing target. For very dispersed cases, ETPC may not converge the range to the target and safely command parachute deployment within Mach number and dynamic pressure constraints. A full-lift up abort can save 85% of these failed trajectories while abandoning the precision landing objective. Though current MSL requirements do not call for an abort capability, an autonomous abort capability may be desired, for this mission or future Mars precision landers, to make the vehicle more robust. The application of artificial neural networks (NNs) as an abort determination technique was evaluated by personnel at the National Aeronautics and Space Administration (NASA) Johnson Space Center (JSC). In order to implement an abort, a failed trajectory needs to be recognized in real time. Abort determination is dependent upon several trajectory parameters whose relationships to vehicle survival are not well understood, and yet the lander must be trained to recognize unsafe situations. Artificial neural networks (NNs) provide a way to model these parameters and can provide MSL with the artificial intelligence necessary to independently declare an abort. Using the 2009 Mars Science Laboratory (MSL) mission as a case study, a non-adaptive NN was designed, trained and tested using Monte Carlo simulations of MSL descent and incorporated into ETPC. Neural network theory, the development history of the MSL NN, and initial testing with severe dust storm entry trajectory cases are discussed in Reference 1 and will not be repeated here. That analysis demonstrated that NNs are capable of recognizing failed descent trajectories and can significantly increase the survivability of MSL for very dispersed cases. NN testing was then broadened to evaluate fully dispersed entry trajectories. The NN correctly classified 99.7% of descent trajectories as abort or nonabort and reduced the probability of an unsafe parachute deployment by 83%. This second, broader testing phase is discussed in this paper.

Graybeal, Sarah R.↗
DOE OSTI2024

AuriDESI: mock catalogues for the DESI Milky Way Survey

The Dark Energy Spectroscopic Instrument Milky Way Survey (DESI MWS) will explore the assembly history of the Milky Way by characterizing remnants of ancient dwarf galaxy accretion events and improving constraints on the distribution of dark matter in the outer halo. We present mock catalogues that reproduce the selection criteria of MWS and the format of the final MWS data set. These catalogues can be used to test methods for quantifying the properties of stellar halo substructure and reconstructing the Milky Way’s accretion history with the MWS data, including the effects of halo-to-halo variance. The mock catalogues are based on a phase-space kernel expansion technique applied to star particles in the Auriga suite of six high-resolution lambda-cold dark matter magnetohydrodynamic zoom-in simulations. They include photometric properties (and associated errors) used in DESI target selection and the outputs of the MWS spectral analysis pipeline (radial velocity, metallicity, surface gravity, and temperature). They also include information from the underlying simulation, such as the total gravitational potential and information on the progenitors of accreted halo stars. We discuss how the subset of halo stars observable by MWS in these simulations corresponds to their true content and properties. These mock Milky Ways have rich accretion histories, resulting in a large number of substructures that span the whole stellar halo out to large distances and have substantial overlap in the space of orbital energy and angular momentum.

dynamics↗
DOE OSTI2025

Combining Theory and Experiment to Map the Atomic-Level Structure–Energy Pathways of Adsorbate-Mediated Phase Changes in a Cooperatively Flexible Metal–Organic Framework

An important subclass of metal–organic frameworks (MOFs) exhibits cooperative flexibility, wherein individual crystallites undergo global structural phase changes in response to external stimuli. Where cooperative flexibility results in reversible changes between crystalline states of distinct accessible porosity, these frameworks can exhibit rare yet desirable behaviors that cannot be explained by local dynamics alone. Yet, the chemical and structural origins of cooperative flexibility and how frameworks undergo these reversible phase changes at the atomic level remain poorly understood. Deliberate design for specific applications is therefore exceedingly difficult, and there is great impetus to develop a fundamental understanding of this phenomenon. Here, an effective and widely accessible computational approach is developed, which is designed to provide microscopic resolution via direct comparison to experimental data along the desorption-guided pathway. The strategy is applied to explain the desorption-induced phase change in an experimentally well-characterized framework, CdIF-13 (sod-Cd(benzimidazolate)2), where experiment alone was unable to resolve the atomistically detailed phase change landscape. Our findings reveal that the cooperative phase change pathways are adsorbate dependent with thermodynamics of intermediate structural states dictated by a nuanced interplay of ligand orientation, skeletal symmetry, and modes of surface adsorption. The results reveal that this isotropically flexible framework is “chaperoned” through a complex energy landscape by specific adsorbates, revealed by the reported computational approach with atomic-level insight and validated by experimentally determined structures. Thus, this work facilitates both understanding and future design of flexible materials for applications in gas storage, transport, delivery, and separation technologies.

03 NATURAL GAS↗
NASA NTRS1996

RSRM Chamber Pressure Oscillations: Transit Time Models and Unsteady CFD

Space Shuttle solid rocket motor low frequency internal pressure oscillations have been observed since early testing. The same type of oscillations also are present in the redesigned solid rocket motor (RSRM). The oscillations, which occur during RSRM burn, are predominantly at the first three motor cavity longitudinal acoustic mode frequencies. Broadband flow and combustion noise provide the energy to excite these modes at low levels throughout motor burn, however, at certain times during burn the fluctuating pressure amplitude increases significantly. The increased fluctuations at these times suggests an additional excitation mechanism. The RSRM has inhibitors on the propellant forward facing surface of each motor segment. The inhibitors are in a slot at the segment field joints to prevent burning at that surface. The aft facing segment surface at a field joint slot burns and forms a cavity of time varying size. Initially the inhibitor is recessed in the field joint cavity. As propellant burns away the inhibitor begins to protrude into the bore flow. Two mechanisms (transit time models) that are considered potential pressure oscillation excitations are cavity-edge tones, and inhibitor hole-tones. Estimates of frequency variation with time of longitudinal acoustic modes, cavity edge-tones, and hole-tones compare favorably with frequencies measured during motor hot firing. It is believed that the highest oscillation amplitudes occur when vortex shedding frequencies coincide with motor longitudinal acoustic modes. A time accurate computational fluid dynamic (CFD) analysis was made to replicate the observations from motor firings and to observe the transit time mechanisms in detail. FDNS is the flow solver used to detail the time varying aspects of the flow. The fluid is approximated as a single-phase ideal gas. The CFD model was an axisymmetric representation of the RSRM at 80 seconds into burn.Deformation of the inhibitors by the internal flow was determined through an iterative structural and CFD analysis. The analysis domain ended just upstream of the nozzle throat. This is an acoustic boundary condition that caused the motor to behave as a closed-open organ pipe. This differs from the RSRM which behaves like a closed-closed organ pipe. The unsteady CFD solution shows RSRM chamber pressure oscillations predominately at the longitudinal acoustic mode frequencies of a closed-open organ pipe. Vortex shedding in the joint cavities and at the inhibitors contribute disturbances to the flow at the second longitudinal acoustic mode frequency. Further studies are planned using an analysis domain that extends downstream of the nozzle throat.

Nesman, Tom↗
NASA NTRS2003

Cranial diameter pulsations measured by non-invasive ultrasound decrease with tilt

INTRODUCTION: Intracranial pressure (ICP) may play a significant role in physiological responses to microgravity by contributing to the nausea associated with microgravity exposure. However, effects of altered gravity on ICP in astronauts have not been investigated, primarily due to the invasiveness of currently available techniques. We have developed an ultrasonic device that monitors changes in cranial diameter pulsation non-invasively so that we can evaluate ICP dynamics in astronauts during spaceflight. This study was designed to demonstrate the feasibility of our ultrasound technique under the physiological condition in which ICP dynamics are changed due to altered gravitational force. METHODS: Six healthy volunteers were placed at 60 degrees head-up, 30 degrees headup, supine, and 15 degrees head-down positions for 3 min at each angle. We measured arterial blood pressure (ABP) with a finger pressure cuff, and cranial diameter pulsation with a pulsed phase lock loop device (PPLL). RESULTS: Analysis of covariance demonstrated that amplitudes of cranial diameter pulsations were significantly altered with the angle of tilt (p < 0.001). The 95% confidence interval for linear regression coefficients of the cranial diameter pulsation amplitudes with tilt angle was 0.862 to 0.968. However, ABP amplitudes did not show this relationship. DISCUSSION: Our noninvasive ultrasonic technique reveals that the amplitude of cranial diameter pulsation decreases as a function of tilt angle, suggesting that ICP pulsation follows the same relationship. It is demonstrated that the PPLL device has a sufficient sensitivity to detect changes non-invasively in ICP pulsation caused by altered gravity.

NASA Program Biomedical Research and Countermeasur↗
DOE OSTI2020

Influence of physical and chemical hydrology on bioremediation of a U-contaminated aquifer informed by reactive transport modeling incorporating 238 U/ 235 U ratios

Microbially-catalyzed reductive immobilization of aqueous uranium (U) as a solid phase has been proposed as a U remediation technique. Both laboratory and field experiments have demonstrated that this reduction reaction alters the 238 U/ 235 U ratio, producing a 238 U-enriched U(IV) solid. In contrast, other major U reactive transport processes fractionate these isotopes much less. This suggests the potential to quantify the extent of bioreduction occurring in groundwater containing U using the 238 U/ 235 U ratio, which would substantially improve upon current practices largely relying on U concentration measurements alone. Current reactive transport models for uranium dynamics include only concentration measurements, which are strongly influenced by highly coupled reactive transformation and aqueous transport processes. The complex physical and chemical behavior of U potentially compromises such quantitative analysis of U storage and release. Here we report the first numerical reactive transport model which explicitly incorporates variations in the 238 U/ 235 U ratio of U and demonstrates improved interpretation of the principal chemical reactions and groundwater transport processes affecting the subsurface mobility and distribution of this widespread contaminant. Recent U bioreduction studies performed in a contaminated aquifer in Rifle, Colorado, USA applied Rayleigh distillation models to interpret U stable isotope fractionation observed as a result of acetate amendment. These simplified models were unable to resolve the spatiotemporal pattern of U isotope fractionation recorded in the aqueous solutes. Here, we employ the multi-component, isotope-enabled CrunchTope reactive transport software to interpret these measured U isotope ratios, and demonstrate accurate reproduction of observed trends in both geochemistry and 238 U/ 235 U ratios for two consecutive years of field experiments. Overall, our results indicate that accurately modeling both the U concentration and isotope ratio distributions greatly constrains the parameter space of the model. We find that the transport properties of U in the Rifle aquifer are governed by the presence of low-permeability regions, which the isotopes are uniquely sensitive to. When U reduction is spatially constrained by these low-permeability regions, the shift in the 238 U/ 235 U ratio becomes more muted. Accurate modeling of observed U isotope ratios thus provides a powerful means to better understand bioremediation, and the current study serves to advance the application of this novel method.

238U/235U↗
NASA NTRS1993

CFD flowfield simulation of Delta Launch Vehicles in a power-on configuration

This paper summarizes recent work at McDonnell Douglas Aerospace (MDA) to develop and validate computational fluid dynamic (CFD) simulations of under expanded rocket plume external flowfields for multibody expendable launch vehicles (ELVs). Multi engine reacting gas flowfield predictions of ELV base pressures are needed to define vehicle base drag and base heating rates for sizing external nozzle and base region insulation thicknesses. Previous ELV design programs used expensive multibody power-on wind tunnel tests that employed chamber/nozzle injected high pressure cold or hot-air. Base heating and pressure measurements were belatedly made during the first flights of past ELV's to correct estimates from semi-empirical engineering models or scale model tests. Presently, CFD methods for use in ELV design are being jointly developed at the Space Transportation Division (MDA-STD) and New Aircraft Missiles Division (MDA-NAMD). An explicit three dimensional, zonal, finite-volume, full Navier-Stokes (FNS) solver with finite rate hydrocarbon/air and aluminum combustion kinetics was developed to accurately compute ELV power-on flowfields. Mississippi State University's GENIE++ general purpose interactive grid generation code was chosen to create zonal, finite volume viscous grids. Axisymmetric, time dependent, turbulent CFD simulations of a Delta DSV-2A vehicle with a MB-3 liquid main engine burning RJ-1/LOX were first completed. Hydrocarbon chemical kinetics and a k-epsilon turbulence model were employed and predictions were validated with flight measurements of base pressure and temperature. Zonal internal/external grids were created for a Delta DSV-2C vehicle with a MB-3 and three Castor-1 solid motors burning and a Delta-2 with an RS-27 main engine (LOX/RP-1) and 9 GEM's attached/6 burning. Cold air, time dependent FNS calculations were performed for DSV-2C during 1992. Single phase simulations that employ finite rate hydrocarbon and aluminum (solid fuel) combustion chemistry are currently in progress. Reliable and efficient Eulerian algorithms are needed to model two phase (solid-gas) momentum and energy transfer mechanisms for solid motor fuel combustion products.

Pavish, D. L.↗
NASA NTRS1997

Real Time Quantitative 3-D Imaging of Diffusion Flame Species

A low-gravity environment, in space or ground-based facilities such as drop towers, provides a unique setting for study of combustion mechanisms. Understanding the physical phenomena controlling the ignition and spread of flames in microgravity has importance for space safety as well as better characterization of dynamical and chemical combustion processes which are normally masked by buoyancy and other gravity-related effects. Even the use of so-called 'limiting cases' or the construction of 1-D or 2-D models and experiments fail to make the analysis of combustion simultaneously simple and accurate. Ideally, to bridge the gap between chemistry and fluid mechanics in microgravity combustion, species concentrations and temperature profiles are needed throughout the flame. However, restrictions associated with performing measurements in reduced gravity, especially size and weight considerations, have generally limited microgravity combustion studies to the capture of flame emissions on film or video laser Schlieren imaging and (intrusive) temperature measurements using thermocouples. Given the development of detailed theoretical models, more sophisticated studies are needed to provide the kind of quantitative data necessary to characterize the properties of microgravity combustion processes as well as provide accurate feedback to improve the predictive capabilities of the computational models. While there have been a myriad of fluid mechanical visualization studies in microgravity combustion, little experimental work has been completed to obtain reactant and product concentrations within a microgravity flame. This is largely due to the fact that traditional sampling methods (quenching microprobes using GC and/or mass spec analysis) are too heavy, slow, and cumbersome for microgravity experiments. Non-intrusive optical spectroscopic techniques have - up until now - also required excessively bulky, power hungry equipment. However, with the advent of near-IR diode lasers, the possibility now exists to obtain reactant and product concentrations and temperatures non-intrusively in microgravity combustion studies. Over the past ten years, Southwest Sciences has focused its research on the high sensitivity, quantitative detection of gas phase species using diode lasers. Our research approach combines three innovations in an experimental system resulting in a new capability for nonintrusive measurement of major combustion species. FM spectroscopy or high frequency Wavelength Modulation Spectroscopy (WMS) have recently been applied to sensitive absorption measurements at Southwest Sciences and in other laboratories using GaAlAs or InGaAsP diode lasers in the visible or near-infrared as well as lead-salt lasers in the mid-infrared spectral region. Because these lasers exhibit essentially no source noise at the high detection frequencies employed with this technique, the achievement of sensitivity approaching the detector shot noise limit is possible.

Kane, Daniel J.↗
NASA NTRS2015

A Framework for Orbital Performance Evaluation in Distributed Space Missions for Earth Observation

Distributed Space Missions (DSMs) are gaining momentum in their application to earth science missions owing to their unique ability to increase observation sampling in spatial, spectral and temporal dimensions simultaneously. DSM architectures have a large number of design variables and since they are expected to increase mission flexibility, scalability, evolvability and robustness, their design is a complex problem with many variables and objectives affecting performance. There are very few open-access tools available to explore the tradespace of variables which allow performance assessment and are easy to plug into science goals, and therefore select the most optimal design. This paper presents a software tool developed on the MATLAB engine interfacing with STK, for DSM orbit design and selection. It is capable of generating thousands of homogeneous constellation or formation flight architectures based on pre-defined design variable ranges and sizing those architectures in terms of predefined performance metrics. The metrics can be input into observing system simulation experiments, as available from the science teams, allowing dynamic coupling of science and engineering designs. Design variables include but are not restricted to constellation type, formation flight type, FOV of instrument, altitude and inclination of chief orbits, differential orbital elements, leader satellites, latitudes or regions of interest, planes and satellite numbers. Intermediate performance metrics include angular coverage, number of accesses, revisit coverage, access deterioration over time at every point of the Earth's grid. The orbit design process can be streamlined and variables more bounded along the way, owing to the availability of low fidelity and low complexity models such as corrected HCW equations up to high precision STK models with J2 and drag. The tool can thus help any scientist or program manager select pre-Phase A, Pareto optimal DSM designs for a variety of science goals without having to delve into the details of the engineering design process.

Earth Science↗
DOE OSTI2024

Theoretical studies of chemical reactions related to the formation and growth of polycyclic aromatic hydrocarbons (PAH) and molecular properties of their key intermediates (Final Progress Report)

The formation mechanisms of polycyclic aromatic hydrocarbons, (PAHs) – organic molecules carrying fused benzene rings – are of great interest to scientists and engineers due to their importance in combustion chemistry and astrochemistry. On Earth, PAHs are largely produced in incomplete combustion of fossil fuel and are considered as critical precursors to unwanted soot particles leading to combustion inefficiency and causing air pollution along with detrimental health effects. Simple PAH molecules initially formed in the gas phase, are further involved in a build-up process in combustion flames leading to larger PAH, bowl-shaped nanostructures, fullerenes, and solid-phase species including carbonaceous dust, graphene particles, and soot. In deep space, PAH and their derivatives are potential key intermediates and nucleation sites leading eventually to carbonaceous nanoparticles (“interstellar grains”). Therefore, the understanding of the key processes in the synthesis of PAHs along with their precursors and their degradation mechanisms in combustion systems and in interstellar, circumstellar, and planetary atmospheric environments will provide critical insights into how complex aromatic structures, carbonaceous nanoparticles, and fullerenes are formed and destroyed. Achieving this understanding is an important step in the development of the efficient combustion processes and of the ecofriendly devices with reduced environmental pollution as well as technological strategies for the production of hydrogen and solid carbon through thermal or plasma-assisted pyrolysis of natural gas and biomass. Also, the understanding of the key processes of PAH and soot growth will help in our comprehension of chemical evolution in the universe. Detailed information on the mechanisms and reliable rate constants of the key elementary chemical reactions involved in PAH formation and destruction processes and in inception of soot particles is often missing, with the main deficiencies being the absence of temperature- and pressure-dependent rate constants for the broad range of conditions occurring in various terrestrial and interstellar processes and the lack of data on the reaction products and their branching ratios. Complementary to experimental studies, these gaps in knowledge can be filled by using quantum chemical calculations of reaction potential energy surfaces providing us with accurate energies of reaction products, intermediates, and transition states, revealing the reaction mechanism, and giving the molecular properties required to compute rate constants for relevant reaction steps and product branching ratios using the RRKM-Master Equation (ME) method. Molecular dynamics (MD) simulations can be used in cases when a reaction rate cannot be properly described by statistical theories. During the terminal renewal project period we employed these ab initio/RRKM-ME and MD approaches to complete our studies on several key reactions relevant to the formation/growth of PAH and inception of soot particles including (1) the reaction mechanism and kinetics of the resonance stabilized fulvenallenyl radical with propargyl and C 3 H 4 isomers; (2) the reaction mechanism and kinetics for the C + indene and C 2 + styrene reactions producing naphthyl or azulenyl radicals in low-temperature environments; (3) the MD study of non-equilibrium dimerization of acepyrene and coronene and its radical. The information derived from our theoretical calculations contributed to a better fundamental understanding of the reaction mechanisms and provide missing critical kinetic data to improve combustion models of hydrocarbon fuels and astrochemical models of the growth of carbonaceous molecules and particles in cold molecular clouds, circumstellar envelopes, and planetary atmospheres.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Renormalized classical theory of quantum magnets

Here, we derive a renormalized classical spin (RCS) theory for 𝑆 >1/2 quantum magnets by constraining a generalized classical theory that includes all multipolar fluctuations to a reduced CP 1 phase space of dipolar SU(2) coherent states. When the spin Hamiltonian $\hat{ℋ}$(𝑆) is linear in the spin operators $\hat{𝑺}$ 𝑗 for each lattice site 𝑗, the RCS Hamiltonian $\tilde{ℋ}$ cl coincides with the usual classical model ℋ cl = lim 𝑆→∞⁡ $\hat{ℋ}$(𝑆). In the presence of nonlinear terms, however, the RCS theory is more accurate than ℋ cl . For the many materials modeled by spin Hamiltonians with (nonlinear) single-ion anisotropy terms, the use of the RCS theory is essential to accurately model phase diagrams and to extract the correct Hamiltonian parameters from neutron-scattering data.

magnetic anisotropy↗
NASA NTRS2008

Shear Thinning Near the Critical Point of Xenon

We measured shear thinning, a viscosity decrease ordinarily associated with complex liquids, near the critical point of xenon. The data span a wide range of reduced shear rate: 10(exp -3) < gamma-dot tau < 700, where gamma-dot tau is the shear rate scaled by the relaxation time tau of critical fluctuations. The measurements had a temperature resolution of 0.01 mK and were conducted in microgravity aboard the Space Shuttle Columbia to avoid the density stratification caused by Earth's gravity. The viscometer measured the drag on a delicate nickel screen as it oscillated in the xenon at amplitudes 3 mu,m < chi (sub 0) >430 mu, and frequencies 1 Hz < omega/2 pi < 5 Hz. To separate shear thinning from other nonlinearities, we computed the ratio of the viscous force on the screen at gamma-dot tau to the force at gamma-dot tau approximates 0: C(sub gamma) is identical with F(chi(sub 0), omega tau, gamma-dot tau )/F)(chi(sub 0, omega tau, 0). At low frequencies, (omega tau)(exp 2) < gamma-dot tau, C(sub gamma) depends only on gamma-dot tau, as predicted by dynamic critical scaling. At high frequencies, (omega tau)(exp 2) > gamma-dot tau, C(sub gamma) depends also on both x(sub 0) and omega. The data were compared with numerical calculations based on the Carreau-Yasuda relation for complex fluids: eta(gamma-dot)/eta(0)=[1+A(sub gamma)|gamma-dot tau|](exp - chi(sub eta)/3+chi(sub eta)), where chi(sub eta) =0.069 is the critical exponent for viscosity and mode-coupling theory predicts A(sub gamma) =0.121. For xenon we find A(sub gamma) =0.137 +/- 0.029, in agreement with the mode coupling value. Remarkably, the xenon data close to the critical temperature T(sub c) were independent of the cooling rate (both above and below T(sub c) and these data were symmetric about T(sub c) to within a temperature scale factor. The scale factors for the magnitude of the oscillator s response differed from those for the oscillator's phase; this suggests that the surface tension of the two-phase domains affected the drag on the screen below T(sub c).

Zimmerli, Gregory A.↗
NASA NTRS2017

A CFD Case Study of a Fan Stage with Split Flow Path Subject to Total Pressure Distortion Inflow

This report is the documentation of the work performed under the Hypersonic Project of the NASA's Fundamental Aeronautics Program. It was funded through Task Number NNC10E444T under GESS-2 Contract NNC06BA07B. The objective of the task is to develop advanced computational tools for the simulation of multi-stage turbomachinery in support of aeropropulsion. This includes work elements in extending the TURBO code and validating the multi-stage URANS (Unsteady Reynolds Averaged Navier Stokes) simulation results with the experimental data. The unsteady CFD (Computation Fluid Dynamics) calculations were performed in full wheel mode with and without screen generated total pressure distortion at the computational inflow boundary, as well as in single passage phase lag mode for uniform inflow. The experimental data were provided by NASA from the single stage RTA (Revolutionary Turbine Accelerator) fan test program.Significant non-uniform flow condition at the fan-face of the aeropropulsion system is frequentlyencountered in many of the advanced aerospace vehicles. These propulsion systems can be eithera podded or an embedded design employed in HWB (Hybrid Wing Body) airframe concept. It isalso a topic of interest in military applications, in which advanced air vehicles have already deployedsome form of embedded propulsion systems in their design because of the requirementsof compact and low observable inlets. Even in the conventional airframe/engine design, the fancould operate under such condition when the air vehicle is undergoing rapid maneuvering action.It is believed that a better understanding of the fan’s aerodynamic and aeromechanical responseto this type of operating condition or off design operation would be beneficial to designing distortiontolerant blades for improved engine operability.The objective for this research is to assess the capability of turbomachinery code as an analysistool in understanding the effects and evaluating the impact of flow distortion on the aerodynamicand aeromechanical performance of the fan in advanced propulsion systems. Results from thetesting of an advanced fan stage released by NASA are available and will be used here for CFDcode validation. The experiment was performed at NASA’s high speed compressor facility aspart of the RTA (Revolutionary Turbine Accelerator) demonstration project, a joint effort ofNASA Glenn Research Center and GE Aircraft Engines in developing an advanced Mach 4TBCC (Turbine Based Combined Cycle) turbofan/ramjet engine for access to space. Part of thetest was to assess the aerodynamic performance and operability of the fan stage under nonuniforminflow condition. Various flow distortion patterns were created at the fan-face by manipulatingsets of screens placed upstream of the wind tunnel. Measurements at the fan-face willprovide the necessary distortion flow information as the inflow boundary condition for the CFDin a full wheel simulation. Therefore the purpose of this work is to demonstrate the NASA supportedmulti-stage turbomachinery code, TURBO [1-5], in the aerodynamic performance analysisof a modern fan design operating under off design condition, and in particular to validate theCFD results with the RTA fan test data.A brief description of the RTA fan rig configuration is given in the next section, explaining onhow flow distortion were measured in the test and constructed for the CFD at the fan-face. It isfollowed by a section summarizing previous CFD work performed at NASA relevant to the currentfan configuration. A short description of the TURBO code is given next, followed by detailsin the computational model of the fan rig, the required computing resources, and the numericalprocedure for the simulations. The CFD results are presented in the discussion section and finallyconcluding remarks are summarized.

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DOE OSTI2024

Differentiating Three-Dimensional Molecular Structures Using Laser-Induced Coulomb Explosion Imaging

Coulomb explosion imaging (CEI) with x-ray free electron lasers has recently been shown to be a powerful method for obtaining detailed structural information of gas-phase planar ring molecules [R. Boll et al., X-ray multiphoton-induced Coulomb explosion images complex single molecules, Nat. Phys. 18, 423 (2022).]. In this Letter, we investigate the potential of CEI driven by a tabletop laser and extend this approach to differentiating three-dimensional structures. We study the static CEI patterns of planar and nonplanar organic molecules that resemble the structures of typical products formed in ring-opening reactions. Here, our results reveal that each molecule exhibits a well-localized and distinctive pattern in three-dimensional fragment-ion momentum space. We find that these patterns yield direct information about the molecular structures and can be qualitatively reproduced using a classical Coulomb explosion simulation. Our findings suggest that laser-induced CEI can serve as a robust method for differentiating molecular structures of organic ring and chain molecules. As such, it holds great promise as a method for following ultrafast structural changes, e.g., during ring-opening reactions, by tracking the motion of individual atoms in pump-probe experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗