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All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Conservative-variable average states for equilibrium gas multi-dimensional fluxes

Modern split component evaluations of the flux vector Jacobians are thoroughly analyzed for equilibrium-gas average-state determinations. It is shown that all such derivations satisfy a fundamental eigenvalue consistency theorem. A conservative-variable average state is then developed for arbitrary equilibrium-gas equations of state and curvilinear-coordinate fluxes. Original expressions for eigenvalues, sound speed, Mach number, and eigenvectors are then determined for a general average Jacobian, and it is shown that the average eigenvalues, Mach number, and eigenvectors may not coincide with their classical pointwise counterparts. A general equilibrium-gas equation of state is then discussed for conservative-variable computational fluid dynamics (CFD) Euler formulations. The associated derivations lead to unique compatibility relations that constrain the pressure Jacobian derivatives. Thereafter, alternative forms for the pressure variation and average sound speed are developed in terms of two average pressure Jacobian derivatives. Significantly, no additional degree of freedom exists in the determination of these two average partial derivatives of pressure. Therefore, they are simultaneously computed exactly without any auxiliary relation, hence without any geometric solution projection or arbitrary scale factors. Several alternative formulations are then compared and key differences highlighted with emphasis on the determination of the pressure variation and average sound speed. The relevant underlying assumptions are identified, including some subtle approximations that are inherently employed in published average-state procedures. Finally, a representative test case is discussed for which an intrinsically exact average state is determined. This exact state is then compared with the predictions of recent methods, and their inherent approximations are appropriately quantified.

Iannelli, G. S.↗
DOE OSTI2025

Multi-cycle reload analysis of a long cycle gas-cooled fast modular reactor

There is currently significant interest in deploying HALEU-fueled fast reactors, including the General Atomics (GA) Fast Modular Reactor (FMR). Such reactors can achieve very long fuel cycles, but with multi-batch loading will take decades to reach equilibrium. This motivates design and analysis of both the initial core and multi-cycle reload, which is typically performed using fast-running, deterministic fast reactor codes such as the Argonne Reactor Computation (ARC) codes. In this paper, multicycle reload of the GA FMR is analyzed using the ARC codes. The GA FMR utilizes 19.75 % enriched fuel in a 16 year cycle with a three-batch strategy, with twice-burned fuel placed on the core periphery. The GA FMR has a softened neutron spectrum due to reflecting elements in the core, so the neutronic solution is first benchmarked against the OpenMC Monte Carlo code. Discrepancy on k eff is 400–600 pcm, likely due to the softened neutron spectrum, heterogeneous fuel assembly design and central reflector. However, the rms discrepancy on the assembly power distribution is only 0.6 %, despite the presence of the central reflector. A reload strategy is devised for the first three cycles of such a reactor, ultimately spanning the first 45–48 years of its operation. The fresh core uses 19.75 %, 19.25 % and 16.75 % enriched fuel in place of fresh, once-burned and twice-burned and is then subsequently refueled with only 19.75 % enriched fuel. The cycle length is varied over 3 cycles of operation to balance fuel utilization and reactor availability, specifically with use of an extended 18-year Cycle 1, followed by a shortened 11-year Cycle 2. Cycle 3 is close to the target 16-year length. Finally, placing twice burned assemblies next to the GA FMR central reflector can reduce power peaking by 3 %, at the expense of slightly reducing the cycle length.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Defect Equilibria from First Principles: From Widegap Oxides to Topological Semimetals

Materials functionality and performance is rarely determined by the ideal crystal alone but is usually affected by formation of imperfections and the solution of impurities. In some applications, such as solar thermochemical hydrogen generation, defect formation is the fundamentally enabling mechanism of the desired functionality. In other cases, such as Cd3As2 topological semimetals, unintentional self-doping presents an obstacle to the access to the unique electronic properties. In either case, a quantitative understanding of the relevant defect mechanism is essential for developing design strategies. This presentation will touch upon numerous aspects in the computational simulation of defect equilibria, including non-equilibrium design strategies, the coupling of solid state and gas-phase reactions, dopant-defect and defect-defect interactions, both attractive and repulsive, the accuracy of total energy functionals and electronic structure methods, and the role of the shape of the density of states for the charge balance condition and Fermi level position, as well as machine-learning prediction of defect energies (1). Specific materials systems include Ga2O3 (2), Cd3As2 (3), and (Sr,Ce)MnO3 (4). (1) M.D. Witman, A. Goyal, T. Ogitsu, A.H. McDaniel, S. Lany, Nat. Comput. Sci. 3, 675 (2023). (2) A. Goyal, A. Zakutayev, V. Stevanovic, S. Lany, J. Appl. Phys. 129, 245704 (2021). (3) C. Brooks, M. van Schilfgaarde, D. Pashov, J.N. Nelson, K. Alberi, D.S. Dessau, S. Lany, Phys. Rev. B 107, 224110 (2023). (4) A. Goyal, M.D. Sanders, R.P. O'Hayre, S. Lany, PRX Energy 3, 013008 (2024).

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,M↗
NASA NTRS1980

Dissolution of multicomponent bubbles

The behavior of an isolated, stationary, multicomponent gas bubble in a glassmelt containing several dissolved gases is considered. The relevant mass-transport equations are formulated and calculations are performed for the case of two diffusing gases using a quasi-stationary model and a numerical solution of the exact mass-transfer equations. The results obtained from these two approaches are compared. The factors which govern the dissolution or growth of a bubble are thermodynamic and kinetic in origin. The tendency of a bubble to grow or shrink at long times is controlled by departure from overall equilibrium, whereas the short-time bubble dynamics may be dominated by kinetic effects. As a result of the existence of these dual influences, maxima and/or minima occur in the functional dependence of the bubble radius on time.

Weinberg, M. C.↗
DOE OSTI2020

Benchmark for Fuel Shuffling and Depletion for Pebble-Bed Reactors

Pebble bed reactors have specific operational characteristics when their fuel-cycle and fueling operations are considered. They are specifically distinguished by other type of nuclear reactor designs by their online fuel recycling scheme, where the fuel elements that have not yet reached discharge burnup can be reloaded and recycled continuously during normal operation. The fuel in a pebble bed reactor is not stationary and stochastically moves through the core once or several times during its lifetime, which allows them to operate without requiring a large excess reactivity hold for the burnup. However, this characteristic of pebble bed reactors introduces challenges in simulation, as each pebble can take many different trajectories through the core, its composition depends on the details of the irradiation history that is unique to its aggregated path through the core. For predicting the safety performance characteristics, such as source term, maximum fuel temperatures and fuel failure rates, etc., it is important to accurately incorporate the movement of pebbles through the core during their lifetime in a multi-physics simulation together with other phenomena. The equilibrium core analysis for pebble bed reactors are performed with multi-physics tools including fuel depletion in a multi pass reload coupled to the fuel movement. Currently, there are only a few legacy multi-physics simulation tools that can implement the pebble flow characteristics and perform equilibrium core analysis for pebble bed reactors. However, there are development efforts on-going under Department of Energy's Nuclear Energy Advanced Modelling and Simulation program and also in private industry for including these capabilities into their modelling and simulation tools. Any new development in the modelling and simulation tools needs to be validated by using tools such as experiments, analytical solutions or code-to-code benchmarks. In this work, a code-to-code benchmark for the equilibrium core analysis capability of pebble bed reactors was developed. Multiple cases were identified to capture different fuel cycle strategies that can be used in PBRs. The results of each case are presented in terms of overall equilibrium core characteristics: the discharge burnup; spatial burnup distribution; spatial isotopic distributions; axial and radial neutron flux distributions and power history of fuel elements per pass through the core for both a prototypical pebble bed High Temperature Gas-cooled Reactor and a prototypical pebble bed Fluoride-salt cooled High temperature Reactor.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1989

Toward a CFD nose-to-tail capability - Hypersonic unsteady Navier-Stokes code validation

Computational fluid dynamics (CFD) research for hypersonic flows presents new problems in code validation because of the added complexity of the physical models. This paper surveys code validation procedures applicable to hypersonic flow models that include real gas effects. The current status of hypersonic CFD flow analysis is assessed with the Compressible Navier-Stokes (CNS) code as a case study. The methods of code validation discussed to beyond comparison with experimental data to include comparisons with other codes and formulations, component analyses, and estimation of numerical errors. Current results indicate that predicting hypersonic flows of perfect gases and equilibrium air are well in hand. Pressure, shock location, and integrated quantities are relatively easy to predict accurately, while surface quantities such as heat transfer are more sensitive to the solution procedure. Modeling transition to turbulence needs refinement, though preliminary results are promising.

Edwards, Thomas A.↗
NASA NTRS2001

Heterogeneous Uptake and Conversion of HOBr on H2SO4 at Upper Tropospheric and Stratospheric Temperatures (255 - 210 K)

Halogen species are known to catalytically destroy ozone in several different regions of the atmosphere. In addition to directly destroying ozone, bromine compounds can indirectly enhance ozone loss through coupling to other radical families. Hypobromous acid (HOBr), a key species in the linkage of BrOx to ClOx and HOx, is produced by the hydrolysis of BrONO2 on sulfate aerosols, and thus the heterogeneous behavior of HOBr must be understood. We have measured the solubility of HOBr in 45 to 70 percent by weight sulfuric acid solutions. Over the temperature range 208 to 255 K, HOBr is very soluble in sulfuric acid, H(*) = 10(exp 4) to 10(exp 8) M/atm. The solubility is temperature dependent, and our results agree well with those of Waschewsky and Abbott for 60 percent by weight H2SO4. HOBr is nearly as soluble as HBr, indicating that equilibrium concentrations of HOBr could approach those of HBr in sulfuric acid aerosols. Despite the high solubility of HOBr, stratospheric aerosol volumes are not large enough to sequester a significant fraction of inorganic bromine from the gas phase. Uptake of HOBr was nearly always accompanied by reaction, producing Br2O and possibly Br2. The effect of this bromine conversion pathway on the HOx and ClOx families, particularly at temperatures as warm as 255 K, will be considered.

Iraci, Laura T.↗
NASA NTRS2018

One-Dimensional Modeling Methodology for Shock Tubes: Application to the EAST Facility

In this work, a one-dimensional methodology for simulating shock tubes is developed. The model accounts for the viscous interactions of the shock with the shock tube wall by adding an area change source term in the 1-D conservation equations corresponding to the boundary layer growth. This source term corresponds to the mass and energy going into the boundary layer. The boundary layer growth is computed using a simple model with a scaling factor. This scale factor is used to tailor a solution to match the deceleration profile of a shock tube test. In doing so, not only will the source term take into account boundary layer losses, it will also cover any effect due to radiative cooling loses from the gas. For this study, the Electric Arc Shock Tube(EAST) facility at NASA Ames Research Center is modeled for Earth reentry conditions. The purpose of this paper is to investigate if anomalies identified for certain conditions in the EAST data are due to shock deceleration. These anomalies include measuring electron number density above equilibrium predictions and observing that radiance profiles can continually increase behind the shock, never reach steady state, for certain shots (typically those less than 10 km/s). An eleven species air mixture is chosen to study the chemistry of the flow. Comparisons of the simulations to the experimental results are presented. Good agreement with the shock deceleration profiles was achieved by tuning in the boundary layer scale factor. The temperature as well as electron number density increases behind the shock, as has also been observed in the experiments. Finally, radiance comparisons between results from NEQAIR and experiments also show good agreement for some shots, but significant discrepancies are still observed for others.

Sharma, Maitreyee↗
NASA NTRS2018

One-Dimensional Modeling Methodology for Shock Tubes: Application to the EAST Facility

In this work, a one-dimensional methodology for simulating shock tubes is developed. The model accounts for the viscous interactions of the shock with the shock tube wall by adding an area change source term in the 1-D conservation equations corresponding to the boundary layer growth. This source term corresponds to the mass and energy going into the boundary layer. The boundary layer growth is computed using a simple model with a scaling factor. This scale factor is used to tailor a solution to match the deceleration profile of a shock tube test. In doing so, not only will the source term take into account boundary layer losses, it will also cover any effect due to radiative cooling loses from the gas. For this study, the Electric Arc Shock Tube(EAST) facility at NASA Ames Research Center is modeled for Earth reentry conditions. The purpose of this paper is to investigate if anomalies identified for certain conditions in the EAST data are due to shock deceleration. These anomalies include measuring electron number density above equilibrium predictions and observing that radiance profiles can continually increase behind the shock, never reach steady state, for certain shots (typically those less than 10 km/s). An eleven species air mixture is chosen to study the chemistry of the flow. Comparisons of the simulations to the experimental results are presented. Good agreement with the shock deceleration profiles was achieved by tuning in the boundary layer scale factor. The temperature as well as electron number density increases behind the shock, as has also been observed in the experiments. Finally, radiance comparisons between results from NEQAIR and experiments also show good agreement for some shots, but significant discrepancies are still observed for others.

Sharma, Maitreyee↗
NASA NTRS1990

Critical evaluation of Jet-A spray combustion using propane chemical kinetics in gas turbine combustion simulated by KIVA-2

Jet-A spray combustion has been evaluated in gas turbine combustion with the use of propane chemical kinetics as the first approximation for the chemical reactions. Here, the numerical solutions are obtained by using the KIVA-2 computer code. The KIVA-2 code is the most developed of the available multidimensional combustion computer programs for application of the in-cylinder combustion dynamics of internal combustion engines. The released version of KIVA-2 assumes that 12 chemical species are present; the code uses an Arrhenius kinetic-controlled combustion model governed by a four-step global chemical reaction and six equilibrium reactions. Researchers efforts involve the addition of Jet-A thermophysical properties and the implementation of detailed reaction mechanisms for propane oxidation. Three different detailed reaction mechanism models are considered. The first model consists of 131 reactions and 45 species. This is considered as the full mechanism which is developed through the study of chemical kinetics of propane combustion in an enclosed chamber. The full mechanism is evaluated by comparing calculated ignition delay times with available shock tube data. However, these detailed reactions occupy too much computer memory and CPU time for the computation. Therefore, it only serves as a benchmark case by which to evaluate other simplified models. Two possible simplified models were tested in the existing computer code KIVA-2 for the same conditions as used with the full mechanism. One model is obtained through a sensitivity analysis using LSENS, the general kinetics and sensitivity analysis program code of D. A. Bittker and K. Radhakrishnan. This model consists of 45 chemical reactions and 27 species. The other model is based on the work published by C. K. Westbrook and F. L. Dryer.

Nguyen, H. L.↗
DOE OSTI2022

Probing ethane phase changes in bead pack via high-field NMR spectroscopy

Phase equilibria analysis in two-phase systems requires discernment of the individual phases as well as the interfacial region. The phase behavior of fluids in constraint geometries have been studied through several techniques. High-Field Nuclear Magnetic Resonance (HF-NMR) can be used to detect fluid phases, i.e. gas, liquid, or supercritical fluid, in the bulk or under confinement. In solution-state HF-NMR, each phase exhibits a distinct chemical shift that correlates to the phase density. In turn, the emergence of multimodal in NMR spectra reveals the coexistence of multiple phases in fluid systems. Our results for ethane show that HF-NMR can enable tracking phase changes in the bulk, but also in macro-scale (10–100's μm in pore size) porous systems at various pressure and temperature conditions, even when the system us out of equilibrium. Finally, these results creates potential opportunities to investigate phase changes influenced by confinement in porous systems, though additional steps are necessary.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

High resolution identification and quantification of diffuse deep groundwater discharge in mountain rivers using continuous boat-mounted helium measurements

Discharge of deeply sourced groundwater to streams is difficult to locate and quantify, particularly where both discrete and diffuse discharge points exist, but diffuse discharge is one of the primary controls on solute budgets in mountainous watersheds. The noble gas helium is a unique identifier of deep groundwater discharge because groundwater with long residence times is commonly enriched in helium. In this study, a portable mass spectrometer was used to measure longitudinal variation in dissolved helium concentrations in two mountainous rivers at high spatial resolution not feasible with traditional sampling techniques. Helium profiles were then simulated using a mass-balance model to quantify longitudinal variation in groundwater discharge to the receiving rivers. Results indicate helium concentrations were enriched by multiple orders of magnitude above atmospheric equilibrium in both rivers and that this persisted for up to 18 km below observed pulse inputs in the Colorado River. Helium mass-balance models match observed longitudinal patterns with the exception of sharp initial increases in helium observed in the rivers. Increased longitudinal groundwater discharge rates correspond to mapped geologic structures in both watersheds that likely transport deep geothermal water. Models show variable sensitivity to spatial assignment of input variables representing the groundwater source, illustrating the importance of collecting data from discrete groundwater discharges where possible. The methodology shows promise for field experiments designed to assess air–water exchange rates and to quantify total groundwater discharge from a combination of discrete and diffuse sources.

Deep groundwater↗
NASA NTRS1974

Tables and charts of equilibrium normal shock and shock tube solutions for pure CO2 with velocities to 16 km/second

Equilibrium thermodynamic and flow properties are presented in tabulated and graphical form for moving, standing, and reflected normal shock waves in pure CO2, representative of Mars and Venus atmospheres. Properties include pressure, temperature, density, enthalpy, speed of sound, entropy, molecular weight ratio, isentropic exponent, velocity and species mole fractions. Incident (moving) shock velocities are varied from 1 to 16 km/sec for a range of initial pressure of 5 Newtons per square meter to 500 kilo Newtons per square meter. The present results are applicable to shock tube flows, and to free-flight conditions for a blunt body at high velocities. Working charts illustrating idealized shock-tube performance with CO2 test gas and heated helium and hydrogen driver gases are also presented.

Miller, C. G., III↗
NASA NTRS1990

Upgrade of PARC2D to include real gas effects

This paper presents a description of the changes and additions to the perfect gas PARC2D code to include chemical equilibrium effects, resulting in a code called PARCEQ2D. The work developed out of a need to have the capability of more accurately representing the flowfield surrounding the aeroassist flight experiment (AFE) vehicle. Use is made of the partition function of statistical mechanics in the evaluation of the thermochemical properties. This approach will allow the PARC code to be extended to thermal nonequilibrium when this task is undertaken in the future. The transport properties follow from formulae from the kinetic theory of gases. Results are presented for a two-dimensional AFE that compare perfect gas and real gas solutions at flight conditions, showing vast differences between the two cases.

Saladino, Anthony↗
NASA NTRS2004

Solubility of HOBr in Acidic Solution and Implications for Liberation of Halogens Via Aerosol Processing

Halogen species are known to catalytically destroy ozone in several regions of the atmosphere. In addition to direct catalytic losses, bromine compounds can indirectly enhance ozone loss through coupling to other radical families. Hypobromous acid (HOBr) is a key species in the linkage of BrOx to ClOx and HOx. The aqueous- phase coupling reaction HOBr + HCI (right arrow) BrCl + H2O may provide a pathway for chlorine activation on sulfate aerosols at temperatures warmer than those required for polar stratospheric cloud formation. We have measured t h e solubility of HOBr in 45 - 70 wt% sulfuric acid solutions. Over the temperature range 201 - 252 K, HOBr is quite soluble in sulfuric acid, H* = 10(exp 4) - 10(exp 7) mol dm(exp -3) atm(exp -1). The expected inverse dependence of H* on temperature was observed, but only a weak dependence on acidity was found. The solubility of HOBr is comparable to that of HBr, indicating that equilibrium concentrations of HOBr could equal or exceed those of HBr in upper tropospheric and lower stratospheric aerosols. Despite the high solubility of HOBr, aerosol volumes are not large enough to sequester a significant fraction of inorganic bromine from the gas phase. Our measurements of HOBr uptake in aqueous sulfuric acid in the presence of other brominated gases show the evolution of gaseous products including Br2O and Br2.

Iraci, Laura T.↗
NASA NTRS2002

Fundamental Mixing and Combustion Experiments for Propelled Hypersonic Flight

The first experiment is a study of a coaxial jet discharging into stagnant laboratory air, with center jet of a mixture of 5% oxygen and 95% helium by volume and coflow jet of air. The exit flow pressure of both center-jet and coflow nozzles is 1 atmosphere. The presence of oxygen in the center jet is to allow the use of an oxygen flow-tagging technique (RELIEF4) to obtain non-intrusive velocity measurements. Both jets are nominally Mach 1.8, but, because of the greater speed of sound, the center jet velocity is more than twice that of the coflow. The mixing layer which forms between the center jet and the coflow near the nozzle exit is compressible, with a calculated convective Mach number of approximately 0.7. This geometry has several advantages: The streamwise development of the flow is generally dominated by turbulent stresses (rather than pressure forces), and thus calculations are sensitive to turbulence modeling. It includes features present in supersonic combustors, including a compressible mixing layer near the nozzle exit and a light-gas/air plume downstream. Since it is a free jet, it provides easy access for both optical instrumentation and probes. Since it is axisymmetric, it requires fewer experimental measurements to fully characterize, and calculations can be performed with more modest computer resources. However, weak shock waves formed at the nozzle exit strengthen and turn normal as they approach the axis, complicating the flow. Care is thus taken in the design of the facility to provide as near as possible to 1-D flow at the exit of both center and coflow nozzles, and to minimize the strength of waves generated at the nozzle exit. Results from this experiment are compared to CFD solutions obtained by VULCAN, a previously developed code used in engine analysis. The second experiment is a study of a supersonic combustor consisting of a diverging duct with single downstream-angled wall injector. Thus, the geometry is relatively simple and large regions of subsonic recirculating flow are avoided. The nominal entrance Mach number is 2 and the enthalpy of the test gas (hot air "simulant") is nominally that of Mach 7 flight. It was believed, on the basis of calculations performed that this would produce mixing-limited flow, that is to say, one for which chemical reaction to equilibrium proceeds at a much greater rate than mixing. It later proved that this was not the case. The primary experimental technique employed is coherent anti-Stokes Raman spectroscopy, known by its acronym CARS. The species probed is molecular nitrogen and the quantity measured is temperature. Intrusive probes, such as Pitot, total temperature, hot-wire, etc., are not used due to access difficulty and high heat flux in the combustor, and because they may alter the flow. CARS has several advantages over other optical methods. It is a relatively mature and well-understood technique. Signal levels are relatively high and the signal is in the form of a coherent (laser) beam that can be collected through small windows. Incoherent (non-CARS) interferences are rejected by spatial filtering.

Diskin, G. S.↗
NASA NTRS1987

Navier-Stokes and viscous shock-layer solutions for radiating hypersonic flows

Results are presented from the Navier-Stokes and viscous shock-layer (VSL) calculations with nonequilibrium and equilibrium chemistry, respectively. These calculations contain coupling to the Aerotherm radiation code RAD. A simplified form of the electron energy equation is used to obtain an electron temperature in the Navier-Stokes calculations. The radiation in the flowfield is calculated using this temperature. The Navier-Stokes code is used at high altitude only, whereas the VSL code is employed for the entire entry period to make estimates of the radiative and convective heating to the Fire II vehicle. Results from the Navier-Stokes code have also been compared with the predictions of Lee and Kawamura, who used gray-gas radiation model and thin-layer Navier-Stokes equations. Quite good agreement is obtained between the measured and computed values of radiative and convective heating from the VSL code in th medium-to-low altitude flight regime of the Fire II vehicle. At high altitudes, the Navier-Stokes calculations considerably overpredict the Fire II flight data for radiative intensity. This is attributed to the deficiencies in the Aerotherm radiation model when used for low-density flight conditions. This model contains the thermal equilibrium assumption and precludes accounting for the collision-limiting phenomenon at high altitudes. Present Navier-Stokes calculations highlight the effect of these assumptions on radiative heating calculations for such conditions.

Gupta, Roop N.↗
NASA NTRS1976

Equilibrium properties of chemically reacting gases

The equilibrium energy, enthalpy, entropy, specific heat at constant volume and constant pressure, and the equation of state of the gas are all derived for chemically reacting gas mixtures in terms of the compressibility, the mol fractions, the thermodynamic properties of the pure gas components, and the change in zero point energy due to reaction. Results are illustrated for a simple diatomic dissociation reaction and nitrogen is used as an example. Next, a gas mixture resulting from combined diatomic dissociation and atomic ionization reactions is treated and, again, nitrogen is used as an example. A short discussion is given of the additional complexities involved when precise solutions for high-temperature air are desired, including effects caused by NO produced in shuffle reactions and by other trace species formed from CO2, H2O and Ar found in normal air.

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