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DOE OSTI2026

The solubility of ErPO 4 and Er speciation in hydrothermal fluids at varying pH and salinity between 350 and 450 °C

The rare earth elements (REE) are important for the green-energy transition and can be incorporated into the REE phosphates, such as xenotime-(Y), which also hosts heavy REE (Tb– Lu). Xenotime-(Y) is a common accessory mineral in metamorphic rocks and a range of mineral deposits where it controls the mobility of heavy REE, however, the impact of high temperature aqueous fluids on the behavior of heavy REE is largely unknown. Thermodynamic modeling can be utilized as a tool to predict the mobility of REE in hydrothermal aqueous fluids, but must be supported by accurate experimental data. Here, we measured the solubility of endmember synthetic xenotime-structured ErPO4 in NaCl-HCl-NaOH-bearing aqueous solutions at 350 °C and water vapor saturation pressure, at 400 and at 450 °C and 500 bar using batch-type Inconel reactors. Erbium speciation was investigated as a function of pH from 2.8 to 8, where Er chloride species are predominant at acidic conditions (pH <3) and Er hydroxyl complexes are predominant at near- neutral to alkaline conditions (pH >3). At pH 7–9, the measured ErPO 4 solubility (-9.8 to -7.5 log m Er ) is up to 2.5 orders of magnitude lower than thermodynamic predictions (-9.4 to -6.7 log m Er ) using existing thermodynamic databases. At pH 2–3, the predicted ErPO 4 solubility is ~0.5 orders of magnitude higher at 350 °C and ~1 order of magnitude lower at 450 °C compared to experimentally measured Er concentrations. The thermodynamic properties of aqueous Er species were therefore revised in this study. The partial molal Gibbs energy of formation (Δ f G 0 T,P ) for aqueous Er hydroxyl and chloride species are optimized using GEMSFITS and the logarithmic formation constants (logβ n ( Cl,OH) ) were derived at each experimental temperature and pressure. The updated thermodynamic properties for Er hydroxyl species (Er(OH) +2 , Er(OH) 2 + , and Er(OH) 3 0 ) show that their stability shifts to more acidic conditions at and below 400 °C. The Er chloride species (ErCl +2 and ErCl 2 + ) show increased stability compared to Er hydroxyl species at temperatures of 450 °C and 0.01 mol/kg NaCl. The updated thermodynamic properties are implemented into the GEM-Selektor modeling package to investigate the mobility of Er in saline hydrothermal fluids in equilibrium with alkaline rocks. Importantly, the updated properties for Er hydroxyl species result in low Er solubility at rock equilibrated pH conditions due to an expanded hydroxyl predominance zone, but lower aqueous complex stability overall, whereas previous models suggest greater stability for aqueous Er species. Furthermore, ErPO 4 solubility increases with decreasing temperature due to the deprotonation of HCl, which increases the acidity of hydrothermal fluids and the availability of Cl - to complex with the REE. These simulations highlight how fluid-rock reaction and temperature affect the mobility of REE in hydrothermal ore-forming systems.

58 GEOSCIENCES↗

NASA NTRSDate not supplied

Passive Fluid Transport in Microgravity Environments for the Stabilization of Rotating Spacecrafts

Rotating spacecraft offers the potential to create artificial gravity for extended space missions. However, designing a guidance and control system for such vehicles involves complex considerations. This paper examines a vehicle segmented into three parts, with the propulsion unit positioned at the vehicle’s center of mass. The vehicle must maintain stability around this central point, even under atypical conditions. Consequently, a durable and passive spin stabilization system is essential, requiring the passive transport of fluids. A combined system consisting of microcapillary bundles and hydraulic ram pumps is explored to transport fluids without any external energy added to the system. The dynamics of such a system are investigated, establishing performance and control limitations, and developing a control strategy predicated on the fluid dynamics between the segments. A model of the system is developed to validate the approach, showing that passive stabilization is possible, however, not as effective as an active stabilization system. Additionally, the model can be expanded for broader applications, including mass redistribution, a theoretical fluid ring, and three axis rotating systems.

Dynamics↗

NASA NTRS1992

Dynamic modeling of fluid transmission lines of the DSN 70-meter antennas by using a lumped parameter model

Fluid transmission lines and fittings were found to significantly affect the dynamic and steady state operation of the engineering system in which they are incorporated. Therefore, a better understanding of the operation of a system can be obtained by including the performance of the transmission lines and fittings within the system model. The most accurate model of a transmission line or fitting is obtained by using a distributed parameter model. However, a distributed parameter model tends to be very complex. This complexity can be avoided without significant loss of model accuracy by using a lumped parameter model when the length of the fluid path through the transmission line or fitting is short. This article develops a lumped parameter model for short fluid transmission lines and fittings, describes the conditions under which the model is valid, and presents the model parameters associated with the servo hydraulic system of the Deep Space Network (DSN) 70-meter antennas.

Bartos, R. D.↗

DOE OSTI2024

Evaluating crown scorch predictions from a computational fluid dynamics wildland fire simulator

Abstract Background Crown scorch—the heating of live leaves, needles, and buds in the vegetative canopy to lethal temperatures without widespread combustion—is one of the most common fire effects shaping post-fire canopies. Despite the ability of computational fluid dynamic models to finely resolve fire activity and buoyant plume dynamics including heterogenous 3D distributions of forest canopy heating, these models have had only limited use in simulating fire effects and have not been used to evaluate crown scorch. Here, we demonstrate a method of evaluating crown scorch using a computational fluid dynamics model, FIRETEC, and validate this approach by simulating the experiments that were used to develop Van Wagner’s 1973 crown scorch model. Results The average scorch height prediction from FIRETEC compares well with the empirical model derived by Van Wagner, which is the most widely used empirical model for crown scorch. We further find that the 3D buoyant plume dynamics from a steady and homogeneous idealized heat source on the ground results in a spatially heterogenous crown scorch pattern reflecting complex heating dynamics that are best represented by percent scorch rather than height of scorch. Conclusions The ability of the computational fluid dynamics model to capture variation in crown scorch due to 3D buoyant plume dynamics provides direct links between forest structure, fire behavior, and fire effects that can be used by forest managers and researchers to better understand how fires result in crown damage under various environmental and management scenarios.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1985

The method of complex characteristics for transonic airfoil design, with an application to compressors

The use of mathematical models to study physical problems of current interest to aeronautical engineers has been made possible by the development of numerical techniques to compute solutions of the differential equations of transonic aerodynamics. These advances have encouraged the improvement of supercritical wing technology. A method to determined steady, shockless flow of an inviscid, compressible fluid past a cascade of airfoils in the (x,y)-plane is considered, taking into account also the case of an isolated airfoil. The method of complex characteristics solves the equations in the hodograph plane by extending all variables into the complex domain, where the notion of type is no longer significant. Attention is given to the mathematical background, the method of complex characteristics, and numerical calculations.

Bledsoe, M.↗

NASA NTRS1987

Computational analyses of crystal growth

Two important aspects of Hg/Cd/Te crystal growth processes are discussed. First, the thermal field and second, the fluid movement in the melt zone. The thermal analysis includes numerical calculation of axisymmetric heat conduction within the sample. It also includes a three-dimensional radiation model to calculate the radiative heat exchange between the furnace and the crystal as determined by the complex geometry of the furnace and the adiabatic shield. The thermal analysis also includes a crystal conductivity which is dependent on temperature and composition. To tackle the fluid flow aspect of the problem, an attempt was made to use a newly developed incompressible flow code based on the slight compressibility, and hence the finite sound speed, of all real fluids.

Dakhoul, Youssef M.↗

NASA NTRS1995

Modeling complex chemical effects in turbulent nonpremixed combustion

Virtually all of the energy derived from the consumption of combustibles occurs in systems which utilize turbulent fluid motion. Since combustion is largely related to the mixing of fluids and mixing processes are orders of magnitude more rapid when enhanced by turbulent motion, efficiency criteria dictate that chemically powered devices necessarily involve fluid turbulence. Where combustion occurs concurrently with mixing at an interface between two reactive fluid bodies, this mode of combustion is called nonpremixed combustion. This is distinct from premixed combustion where flame-fronts propagate into a homogeneous mixture of reactants. These two modes are limiting cases in the range of temporal lag between mixing of reactants and the onset of reaction. Nonpremixed combustion occurs where this lag tends to zero, while premixed combustion occurs where this lag tends to infinity. Many combustion processes are hybrids of these two extremes with finite non-zero lag times. Turbulent nonpremixed combustion is important from a practical standpoint because it occurs in gas fired boilers, furnaces, waste incinerators, diesel engines, gas turbine combustors, and afterburners etc. To a large extent, past development of these practical systems involved an empirical methodology. Presently, efficiency standards and emission regulations are being further tightened (Correa 1993), and empiricism has had to give way to more fundamental research in order to understand and effectively model practical combustion processes (Pope 1991). A key element in effective modeling of turbulent combustion is making use of a sufficiently detailed chemical kinetic mechanism. The prediction of pollutant emission such as oxides of nitrogen (NO(x)) and sulphur (SO(x)) unburned hydrocarbons, and particulates demands the use of detailed chemical mechanisms. It is essential that practical models for turbulent nonpremixed combustion are capable of handling large numbers of 'stiff' chemical species equations.

Smith, Nigel S. A.↗

NASA NTRS1999

A Generalized Wall Function

The asymptotic solutions, described by Tennekes and Lumley (1972), for surface flows in a channel, pipe or boundary layer at large Reynolds numbers are revisited. These solutions can be extended to more complex flows such as the flows with various pressure gradients, zero wall stress and rough surfaces, etc. In computational fluid dynamics (CFD), these solutions can be used as the boundary conditions to bridge the near-wall region of turbulent flows so that there is no need to have the fine grids near the wall unless the near-wall flow structures are required to resolve. These solutions are referred to as the wall functions. Furthermore, a generalized and unified law of the wall which is valid for whole surface layer (including viscous sublayer, buffer layer and inertial sublayer) is analytically constructed. The generalized law of the wall shows that the effect of both adverse and favorable pressure gradients on the surface flow is very significant. Such as unified wall function will be useful not only in deriving analytic expressions for surface flow properties but also bringing a great convenience for CFD methods to place accurate boundary conditions at any location away from the wall. The extended wall functions introduced in this paper can be used for complex flows with acceleration, deceleration, separation, recirculation and rough surfaces.

Shih, Tsan-Hsing↗

DOE OSTI2025

Designing a quantum-accurate machine-learning potential to enable large-scale simulations of deuterium under shock

Large-scale molecular dynamics of deuterium under shock can elucidate kinetic processes vital to the target design in inertial confinement fusion and high-energy-density experiments. However, modeling the complex evolution of this material from an insulating molecular state at ambient pressure to an ionized, atomic fluid under strong shock is beyond the capability of simple pair and even bond order potentials. We thus train a quantum-accurate and broadly transferable machine-learning interatomic potential for deuterium using the Chebyshev Interaction Model for Efficient Simulations framework. We show that due to an improved description of the molecular-to-atomic transition, our model is able to better reproduce the ab initio equation of state, radial distribution functions, and principal Hugoniot than bond order potentials. This represents an important step toward large-scale quantum-accurate and nonequilibrium simulations of complicated systems under dynamic changes including phase transitions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

pdas-experiments

SAND2025-04589O pdas-experiments automates computational experiments of fluid flow simulations. It uses the pressio-demoapps-schwarz package as a basis to break down complex simulations into smaller, manageable parts. This application is an extension of the Sandia Pressio software which uses domain decomposition to work with complex simulations more efficiently. Users can test different simulation setups, while keeping a detailed record of their experiments so they can be reproduced later. The software includes a C++ program that runs individual experiments based on user-defined settings in a YAML file, as well as a Python script that can manage multiple simulations at once. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Tezaur, Irina [Sandia National Lab. (SNL-CA), Live↗

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 NTRS1989

An experimental study of turbine vane heat transfer with leading edge and downstream film cooling

This paper presents the effects of downstream film cooling, with and without leading edge showerhead film cooling, on turbine-vane external heat transfer. Steady-state experimental measurements were made in a three-vane linear two-dimensional cascade. The principal independent parameters were maintained over ranges consistent with actual engine conditions. The test matrix was structured to provide an assessment of the independent influence of parameters of interest, namely, exit Mach number, exit Reynolds number, coolant-to-gas temperature ratio, and coolant-to-gas pressure ratio. The data obtained indicate that considerable cooling benefits can be achieved by utilizing downstream film cooling. The downstream film cooling process was shown to be a complex interaction of two competing mechanisms. The thermal dilution effect, associated with the injection of relatively cold fluid, results in a decrease in the heat transfer to the airfoil. Conversely, the turbulence augmentation, produced by the injection process, results in increased heat transfer to the airfoil.

Nirmalan, V.↗

NASA NTRS1995

Development of numerical methods for overset grids with applications for the integrated Space Shuttle vehicle

Algorithms and computer code developments were performed for the overset grid approach to solving computational fluid dynamics problems. The techniques developed are applicable to compressible Navier-Stokes flow for any general complex configurations. The computer codes developed were tested on different complex configurations with the Space Shuttle launch vehicle configuration as the primary test bed. General, efficient and user-friendly codes were produced for grid generation, flow solution and force and moment computation.

Chan, William M.↗

NASA NTRS1996

Research in Parallel Algorithms and Software for Computational Aerosciences

Phase I is complete for the development of a Computational Fluid Dynamics parallel code with automatic grid generation and adaptation for the Euler analysis of flow over complex geometries. SPLITFLOW, an unstructured Cartesian grid code developed at Lockheed Martin Tactical Aircraft Systems, has been modified for a distributed memory/massively parallel computing environment. The parallel code is operational on an SGI network, Cray J90 and C90 vector machines, SGI Power Challenge, and Cray T3D and IBM SP2 massively parallel machines. Parallel Virtual Machine (PVM) is the message passing protocol for portability to various architectures. A domain decomposition technique was developed which enforces dynamic load balancing to improve solution speed and memory requirements. A host/node algorithm distributes the tasks. The solver parallelizes very well, and scales with the number of processors. Partially parallelized and non-parallelized tasks consume most of the wall clock time in a very fine grain environment. Timing comparisons on a Cray C90 demonstrate that Parallel SPLITFLOW runs 2.4 times faster on 8 processors than its non-parallel counterpart autotasked over 8 processors.

Domel, Neal D.↗

NASA NTRS2000

Channels and Valleys

More than 200 channels and valleys have been identified on the Magellan images of Venus. These are classified, on the basis of morphology. as simple channels (including sinuous rilles, simple channels with flow margins. and canali), complex channels (with or without flow margins), compound channels, and valley networks (including rectangular, labyrinthic, and pitted or irregular networks). Sinuous rilles closely resemble their lunar counterparts. Canali are exceptional for their remarkably constant width along very extenuated flow paths, exceeding 500 km. One of the compound channels, the outflow complex of Kallistos Vallis. extends over 1200 km and is up to 30 km wide. Venusian channels are globally distributed, but each class has a preferential topographic association. The canali are developed on the volcanic plains. while sinuous rilles occur at higher elevations, associated with volcanic complexes and coronae. Both canali and sinuous rilles have been deformed by post-emplacement tectonism. Highly fluid lavas, erupted at sustained, high discharges seem best to explain many of the channel features, particularly for the canali and the compound channels. Explanation of the canali morphologies may also involve unusual low-viscosity lavas, perhaps of exotic composition.

Baker, Victor R.↗

NASA NTRS2000

Application of the Spectral Element Method to Acoustic Radiation

This report summarizes research to develop a capability for analysis of interior noise in enclosed structures when acoustically excited by an external random source. Of particular interest was the application to the study of noise and vibration transmission in thin-walled structures as typified by aircraft fuselages. Three related topics are focused upon. The first concerns the development of a curved frame spectral element, the second shows how the spectral element method for wave propagation in folded plate structures is extended to problems involving curved segmented plates. These are of significance because by combining these curved spectral elements with previously presented flat spectral elements, the dynamic response of geometrically complex structures can be determined. The third topic shows how spectral elements, which incorporate the effect of fluid loading on the structure, are developed for analyzing acoustic radiation from dynamically loaded extended plates.

Doyle, James F.↗

NASA NTRS2002

Use of High Fidelity Methods in Multidisciplinary Optimization-A Preliminary Survey

Multidisciplinary optimization is a key element of design process. To date multidiscipline optimization methods that use low fidelity methods are well advanced. Optimization methods based on simple linear aerodynamic equations and plate structural equations have been applied to complex aerospace configurations. However, use of high fidelity methods such as the Euler/ Navier-Stokes for fluids and 3-D (three dimensional) finite elements for structures has begun recently. As an activity of Multidiscipline Design Optimization Technical Committee (MDO TC) of AIAA (American Institute of Aeronautics and Astronautics), an effort was initiated to assess the status of the use of high fidelity methods in multidisciplinary optimization. Contributions were solicited through the members MDO TC committee. This paper provides a summary of that survey.

Guruswamy, Guru P.↗

NASA NTRS2011

The Solar Wind as a Magnetofluid Turbulence Laboratory

The solar wind is the Sun's exosphere. As the solar atmosphere expands into interplanetary space, it is accelerated and heated. Data from spacecraft located throughout the heliosphere have revealed that this exosphere has velocities of several hundred kilometers/sec, densities at Earth orbit of about 5 particles/cu cm, and an entrained magnetic field that at Earth orbit that is about 5 10-5 Gauss. A fascinating feature of the solar wind is that the magnetic field fluctuates in a way that is highly reminiscent of "Alfven waves, i.e., the fluctuating magnetic fields are more-or-less aligned with fluctuations in the velocity of the plasma and, with proper normalization, have approximately equal magnitudes. The imperfect (observed) alignment leads to a variety of complex interactions. In many respects, the flow patterns appear to be an example of fully developed magneto fluid turbulence. Recently, the dissipation range of this turbulence has been studied using search coil magnetometer data from the STAFF instrument on the four Cluster spacecraft. I will attempt to give an overview of selected properties of this large-scale and small-scale turbulence.

Goldstein, Melvyn L.↗