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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A CONDUCTION-BASED HEAT PIPE MODEL FOR ANALYZING THE ENTIRE PROCESS OF LIQUID-METAL HEAT PIPE STARTUP

The Heat Pipe-cooled Microreactor (HPM) is one of the micro nuclear reactor designs under active study at the U.S. Idaho National Laboratory. Among the major concerns of HPM research is to understand the startup behavior of the heat pipe-cooled system associated with the startup of the liquid-metal heat pipes initialing from frozen state. The startup of liquid-metal heat pipes typically involves a number of nonlinear mass and heat transport processes including the phase change from solid to liquid and vapor. Hence, it is still a huge challenge to simulate the liquid-metal heat pipe startup using conventional CFD methods and software. The major difficulties of numerical CFD modeling come from the phase-change process, multiphase interaction, microporous wick flow, and compressible gas dynamics that occur during startup of the liquid-metal heat pipes. This paper proposes a simplified conduction-based method to provide practical insights into the entire startup process of the liquid-metal heat pipes while mitigating the challenges of addressing all the complex physics. We discuss the theoretical basis and modeling assumptions to analyze the liquid-metal heat pipe startup from frozen state based solely on heat-conduction equations. Then, the proposed model is implemented into the commercial CFD software to verify the model performance. The model prediction results are discussed via the comparison with the experimental data obtained from sodium heat-pipe startup experiments.

42 ENGINEERING↗
DOE OSTI2025

AdditiveFOAM: A Continuum Multiphysics Code for Additive Manufacturing

AdditiveFOAM is a computational framework that simulates transport phenomena in Additive Manufacturing (AM) processes. It is built on OpenFOAM (Weller et al., 1998), the leading free, open-source software package for computational fluid dynamics (CFD). OpenFOAM offers an extensible platform for solving complex multiphysics problems using state-of-the-art finite volume methods. AdditiveFOAM leverages these capabilities to develop specialized tools aimed at addressing challenges in AM processing. Metal additive manufacturing, also known as metal 3D printing, is an advanced manufacturing technique that creates physical parts from a three-dimensional (3D) digital model by melting metal powder or wire feedstock. A significant area of research in metal AM focuses on process planning to mitigate anomalous features during printing that are deleterious to part performance (e.g., porosity and cracking), as well as controlling localized microstructure and material properties. Given the high costs and substantial time requirements associated with experimental methods for qualifying new materials and processes, there is a compelling incentive for researchers to utilize advanced computational simulations. In this context, AdditiveFOAM offers a simulation framework to better understand undesirable features in printing, thereby enhancing process planning and reducing the reliance on labor-intensive experimental campaigns.

Coleman, John [Oak Ridge National Laboratory (ORNL↗
NASA NTRS2000

Mathematical Modeling of an Oscillating Droplet

Oscillating droplets are of interest in a number of disciplines. A practical application is the oscillating drop method, which is a technique for measuring surface tension and viscosity of liquid metals. It is especially suited to undercooled and highly reactive metals, because it is performed by electromagnetic levitation. The natural oscillation frequency of the droplets is related to the surface tension of the material, and the decay of oscillations is related to its viscosity. The fluid flow inside the droplet must be laminar in order for this technique to yield good results. Because no experimental method has yet been developed to visualize flow in electromagnetically-levitated oscillating metal droplets, mathematical modeling is required to determine whether or not turbulence occurs. Three mathematical models of the flow: (1) assuming laminar conditions, (2) using the k-epsilon turbulence model, and (3) using the RNG turbulence model, respectively, are compared and contrasted to determine the physical characteristics of the flow. It is concluded that the RNG model is the best suited for describing this problem. The goal of the presented work was to characterize internal flow in an oscillating droplet of liquid metal, and to verify the accuracy of the characterization by comparing calculated surface tension and viscosity.

Berry, S.↗
NASA NTRS1985

Optical studies of a binary miscibility gap system

Model transparent fluids are being studied to develop a better understanding of phase separation processes in binary miscibility-gap metal alloys. The model selected for the reported work is diethylene glycol-ethyl salicylate. This system is well characterized with respect to its phase diagram, density, surface and interfacial tensions, viscosity, and other pertinent physical properties. Minority phase growth, coalescence, and droplet motions are observed using holographic microscopy which is capable of recording particle densities up to 10 to the 7th particles/cu cm and is able to resolve particles as small as 2 to 3 microns in diameter throughout the entire volume of the test cell. Sequential holograms allow determination of droplet size distribution changes throughout the total volume with respect to time and temperature. This allows a direct method for testing various theories of droplet growth and ripening phenomena.

Witherow, W. K.↗
NASA NTRS1984

Model studies in catalysis with uhv-deposited metal particles and clusters

Small supported metal particles have become a popular area of intense research interest, and important contributions to the considered problems are being made from the fields of uhv technology, thin film physics surface science, and surface and thin film instrumentation. Attention is given to insulating supports, particulate metal deposits and their properties, metal/support interactions and gas exposures, and integrated experimental approaches. It is concluded that major contributions to the field of model catalysis should be forthcoming in the near future from uhv-based methods of research. Catalysis and catalysis-related problem areas expected to benefit from advanced model studies include catalyst preparation processing, sintering mechanisms for metals and alloys, separation of initial and final state effects for supported clusters, and the influence of particle and/or support morphologies.

Poppa, H.↗
NASA NTRS2000

Application of Rapid Prototyping to the Investment Casting of Test Hardware (MSFC Center Director's Discretionary Fund Final Report, Project No. 98-08)

Investment casting masters of a selected propulsion hardware component, a fuel pump housing, were rapid prototyped on the several processes in-house, along with the new Z-Corp process acquired through this project. Also, tensile samples were prototyped and cast using the same significant parameters. The models were then shelled in-house using a commercial grade zircon-based slurry and stucco technique. Next, the shelled models were fired and cast by our in-house foundry contractor (IITRI), with NASA-23, a commonly used test hardware metal. The cast models are compared by their surface finish and overall appearance (i.e., the occurrence of pitting, warping, etc.), as well as dimensional accuracy.

Cooper, K. G.↗
DOE OSTI2023

Sustainable bioleaching of lithium-ion batteries for critical metal recovery: Process optimization through design of experiments and thermodynamic modeling

Recycling spent lithium-ion batteries (LIBs) could alleviate supply risks for critical metals and be less harmful to the environment compared to new production of metals from mining. Developing a cost-effective LIB bioleaching process could be a promising alternative to traditional energy-intensive recycling technologies. Here, this study aimed to optimize bioleaching conditions for maximum economic competitiveness through design of experiments using iterative response surface methodology (RSM), assisted by thermodynamic modeling. The optimal condition was identified as 2.5% pulp density in 75 mM gluconic acid biolixiviant at 55°C for 30 h which could recover 57%–84% of nickel, 71%–86% of cobalt, and 100% of lithium and manganese, yielding a 17%–26% net profit margin. The recommended pulp density and acid concentrations, together with the observed metal solubilization, were supported by thermodynamic modeling predictions. Our study demonstrated that combining RSM with thermodynamic simulations could be a powerful tool for optimizing bioleaching conditions.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1982

Metallic bond effects on mean excitation energies for stopping powers

Mean excitation energies for first row metals are evaluated by means of the local plasma approximation. Particle corrections based on Pines' (1953) procedure and the Wigner Seitz (1934) model of the metallic state are included. The agreement with experimental values is remarkably good. In contrast to previous work, the calculations given here estimate shifts in the plasma frequency according to the theory for plane wave states in an extended plasma as calculated by Pines. It is demonstrated that the effects of the metallic bond in lithium and beryllium are quite large and that they appear mainly as a result of collective oscillations in the 'free' electron gas formed from the valence electrons. The usefulness of the plasma frequency shift derived for a degenerate electron gas in predicting the plasma frequency shift within the ion core is considered surprising.

Wilson, J. W.↗
NASA NTRS2001

Modeling of Turbulent Flow in Electromagnetically Levitated Metal Droplets

This article details an effort to improve the understanding and prediction of turbulent flow inside a droplet of molten metal levitated in an electromagnetic field. It is shown that the flow field in a test case, a nickel droplet levitated under microgravity conditions, is in the transitional regime between laminar and turbulent flow. Past research efforts have used laminar, enhanced viscosity, and k-epsilon turbulence models to describe the flow. The method highlighted in our study is the renormalization group (RNG) algorithm. We show that an accurate description of the turbulent eddy viscosity is critical in order to obtain realistic velocity fields, and that the turbulent eddy viscosity cannot be uniform in levitated droplets. The RNG method does not impose isotropic length or time scales on the flow field, thus allowing such nonuniform features to be captured. A number of other materials processing applications exhibit similarly complex flow characteristics, such as highly recirculating, transitional, and free surface flows, for which this modeling approach may prove useful.

Berry, S.↗
DOE OSTI2025

Computationally Guided and Experimentally Validated Design of Custom Chelators for Critical Mineral Recovery

Selective, high throughput separation of target critical metals from complex environments such as fly ash leachates and mining process streams presents a significant challenge for economical production. Custom chelators and sorbents are an attractive technology for selective metal extraction, however it can be difficult to predict their performance, and significant experimental efforts are often required to develop chelating technologies. Here, we present a computational strategy focused on modelling chelator-metal binding interactions and benchmark these results versus experimental data. A computational pipeline combining forcefield, semiempirical, and meta-GGA methods with a thermodynamic framework optimized for error cancellation has been developed to predict binding energies of chelator complexes towards critical mineral recovery applications. This approach, originally validated on [2.2.2] cryptates binding mono- and divalent cations, demonstrated robust predictive capabilities with an R2 of 0.850 against experimental aqueous binding energies. The workflow includes metadynamics for exploring high-dimensional potential energy surfaces and a cluster-continuum model for accurate yet computationally efficient solvation modeling. Error cancellation between solvation energies of free and chelator-coordinated ions enables faster convergence, even with finite cluster sizes. Initial studies on the cryptates revealed consistent metal-ligand coordination patterns, with systematic variations influenced by ion size and charge, highlighting key structural features linked to binding selectivity. Further studies of a proprietary chelator have resulted in identification of previously unreported selectivity towards economically significant metals, which in-house experiments have confirmed, demonstrating the feasibility of this approach. By applying this methodology to new chelators targeting critical minerals such as lithium, cobalt, nickel and other strategic metals, we aim to accelerate the discovery of next-generation chelators for efficient recovery, recycling, and separation processes. This computational framework serves as the backbone of a high-throughput design pipeline tailored for sustainable resource utilization and may be applied to a wide range of systems to meet experimental needs.

computational materials↗
DOE OSTI2023

A microscopic Kondo lattice model for the heavy fermion antiferromagnet CeIn 3

Electrons at the border of localization generate exotic states of matter across all classes of strongly correlated electron materials and many other quantum materials with emergent functionality. Heavy electron metals are a model example, in which magnetic interactions arise from the opposing limits of localized and itinerant electrons. This remarkable duality is intimately related to the emergence of a plethora of novel quantum matter states such as unconventional superconductivity, electronic-nematic states, hidden order and most recently topological states of matter such as topological Kondo insulators and Kondo semimetals and putative chiral superconductors. The outstanding challenge is that the archetypal Kondo lattice model that captures the underlying electronic dichotomy is notoriously difficult to solve for real materials. Here we show, using the prototypical strongly-correlated antiferromagnet CeIn 3 , that a multi-orbital periodic Anderson model embedded with input from ab initio bandstructure calculations can be reduced to a simple Kondo-Heisenberg model, which captures the magnetic interactions quantitatively. We validate this tractable Hamiltonian via high-resolution neutron spectroscopy that reproduces accurately the magnetic soft modes in CeIn 3 , which are believed to mediate unconventional superconductivity. Our study paves the way for a quantitative understanding of metallic quantum states such as unconventional superconductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Quantifying metal-binding specificity of Cc NikZ-II from Clostridium carboxidivorans in the presence of competing metal ions

Many proteins bind transition metal ions as cofactors to carry out their biological functions. Despite binding affinities for divalent transition metal ions being predominantly dictated by the Irving-Williams series for wild-type proteins, in vivo metal ion binding specificity is ensured by intracellular mechanisms that regulate free metal ion concentrations. However, a growing area of biotechnology research considers the use of metal-binding proteins in vitro to purify specific metal ions from wastewater, where specificity is dictated by the protein's metal binding affinities. A goal of metalloprotein engineering is to modulate these affinities to improve a protein's specificity towards a particular metal; however, the quantitative relationship between the affinities and the equilibrium metal-bound protein fractions depends on the underlying binding mechanisms. Here we demonstrate a high-throughput intrinsic tryptophan fluorescence quenching method to validate binding models in multi-metal solutions for CcNikZ-II, a nickel-binding protein from Clostridium carboxidivorans. Using our validated models, we quantify the relationship between binding affinity and specificity in different classes of metal-binding models for CcNikZ-II. In conclusion, we further illustrate the potential relevance of data-informed models to predicting engineering targets for improved specificity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

20A44-121: Modeling and characterization of α-U to accelerate metallic fuels development [Slides]

This presentation contains a high-level description of the Idaho National Laboratory Laboratory Directed Research and Development (LDRD) project, 20A44-121: Modeling and characterization of α-U to accelerate metallic fuels development. It frames the problem, describes a motivation, outlines the research plan involving multiscale modeling and experiments, discusses impact and details research developments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2011

Modeling and Characterization of Damage Processes in Metallic Materials

This paper describes a broad effort that is aimed at understanding the fundamental mechanisms of crack growth and using that understanding as a basis for designing materials and enabling predictions of fracture in materials and structures that have small characteristic dimensions. This area of research, herein referred to as Damage Science, emphasizes the length scale regimes of the nanoscale and the microscale for which analysis and characterization tools are being developed to predict the formation, propagation, and interaction of fundamental damage mechanisms. Examination of nanoscale processes requires atomistic and discrete dislocation plasticity simulations, while microscale processes can be examined using strain gradient plasticity, crystal plasticity and microstructure modeling methods. Concurrent and sequential multiscale modeling methods are being developed to analytically bridge between these length scales. Experimental methods for characterization and quantification of near-crack tip damage are also being developed. This paper focuses on several new methodologies in these areas and their application to understanding damage processes in polycrystalline metals. On-going and potential applications are also discussed.

Glaessgen, E. H.↗
NASA NTRS1942

Aerodynamic Characteristics for Internal-Balance and Frise Type Ailerons on an NACA 6 Series Low-Drag Tip Section of the Wing for the XP-63 Airplane

At the request of the Army Air Forces, Materiel Command, tests were made in the two-Dimensional low-turbulence tunnel of a mode l submitted by Bell Aircraft Corporation as the tip section of the wing of the xp-63 airplane. " The model was a NACA 66, 2x-2l6 a = 0.6 airfoil section of 50-inch chord and made of dural according to standard sheet-metal practice. The model was fitted for an internal-balance aileron with a tab and a Frise type aileron. Several alterations of the skirts and balance on the internal- balance aileron were tested to obtain the various aerodynamic characteristics of the aileron.

AILERONS - DEFLECTION↗
NASA NTRS2002

Surface Oscillations of An Electromagnetically Levitated Droplet

Oscillating droplets are of interest in a number of disciplines. A practical application is the oscillating drop method, which is a technique for measuring surface tension and viscosity of liquid metals. It is especially suited to undercooled and highly reactive metals, because it is usually performed by electromagnetic levitation. The natural oscillation frequency a f the droplets is related to the surface tension of the material, and the decay of oscillations is related to its viscosity. The fluid flow inside the droplet must be laminar in order for this technique to yield good results. Because no experimental method has yet been developed to visualize flow in electromagnetically-levitated oscillating metal droplets, mathematical modeling is required to determine whether or not turbulence occurs. Three mathematical models of the flow: (1) assuming laminar conditions, (2) using the turbulence model, and (3) using the RNG turbulence model, respectively, are compared and contrasted to determine the physical characteristics of the flow. It is concluded that the RNG model is the best suited for describing this problem. The goal of the presented work was to characterize internal flow in an oscillating droplet of liquid metal, and to verify the accuracy of the characterization by comparing calculated surface tension and viscosity values to experimentally-obtained results.

Berry, S.↗
NASA NTRS2006

Fundamental Properties of O-Type Stars

We present a comprehensive analysis of high-resolution, far-ultraviolet HST STIS, FUSE, and optical spectra of 18 O stars in the Small Magellanic Cloud. Our analysis is based on the OSTAR2002 grid of NLTE metal-line-blanketed model atmospheres calculated with our code TLUSTY. We systematically explore and present the sensitivity of various UV and optical lines to different stellar parameters. We have obtained consistent fits of the UV and the optical spectrum to derive the effective temperature, surface gravity, surface composition, and microturbulent velocity of each star. Stellar radii, masses, and luminosities follow directly. For stars of the same spectral subtype, we find a general good agreement between effective temperature determinations obtained with TLUSTY, CMFGEN, and FASTWIND models, which are all lower than the standard T(sub eff) calibration of O stars. We propose a new calibration between the spectral type and effective temperature based on our results from UV metal lines, as well as optical hydrogen and helium lines. The lower effective temperatures translate into ionizing luminosities that are smaller by a factor of 3 compared to luminosities inferred from previous standard calibrations. The chemical composition analysis reveals that the surface of about 80% of the program stars is moderately to strongly enriched in nitrogen, while showing the original helium, carbon, and oxygen abundances. Our results support the new stellar evolution models that predict that the surface of fast rotating stars becomes nitrogen-rich during the main-sequence phase because of rotationally induced mixing. Enrichment factors are, however, larger than predicted by stellar evolution models. Most stars exhibit the "mass discrepancy" problem, which we interpret as a result of fast rotation that lowers the measured effective gravity. Nitrogen enrichment and low spectroscopic masses are therefore two manifestations of fast rotation. Our study thus emphasizes the importance of rotation in our understanding of the properties of massive stars and provides a framework for investigating populations of low-metallicity massive stars at low and high redshifts.

Heap, Sara R.↗
DOE OSTI2026

Distinct Kinetic Signatures of Photodesorption from Metal Nanoparticles

Visible photon fluxes can influence the rate and selectivity of heterogeneously catalyzed reactions on metal nanoparticle surfaces. Models describing the influence of photon fluxes have typically introduced photon flux dependent apparent thermal kinetic parameters (reaction orders, activation energies, binding energies, etc.). This has relied on empirical fitting of reaction rate data, making mechanistic interpretations of how photon fluxes influence elementary step rates challenging and inconsistent with fundamental descriptions of photochemistry on metal surfaces developed from surface science studies. Using the CO adsorption–desorption quasi-equilibrium reaction on Pt/Al 2 O 3 catalysts as a model system, we measured steady state adsorbed CO (CO*) coverages under isothermal and isobaric (1 mbar CO) conditions as a function of temperature (473–573 K) and of 440 nm photon flux ((0.1–5.2) × 10 3 # hv Pt site –1 s –1 ) using in situ IR spectroscopy. Steady state CO* coverage on Pt was photon flux dependent with increasing photon flux causing decreasing coverage, consistent with photons driving CO* desorption rates faster than thermal CO* desorption rates. However, photon flux dependent CO* coverages were essentially temperature independent, inconsistent with models that describe photon effects using perturbations to apparent thermal kinetic parameters. Instead, 120 steady state CO* coverages as a function of temperature and photon flux are quantitatively described by a kinetic model in which the overall desorption rate is a summation of independent thermal and photon induced CO* desorption rates. Site-resolved analysis reveals distinct kinetic parameters for photon driven desorption of CO* from well-coordinated, under-coordinated, and highly under-coordinated Pt sites, with temperature-dependent apparent quantum efficiencies (AQE) consistent with temperature dependence of vibrational quanta distribution of adsorbed CO. The rigorous kinetic rate laws for independent photon and thermal driven pathways allow for predictive modeling of the influence of photon fluxes on the rates of CO* desorption under catalytic conditions. Further, the analysis provides evidence that steady state continuous wave photon fluxes can drive desorption/adsorption reactions on metal surfaces out of thermal equilibrium, reconciling surface science observations of molecular photodesorption with applied catalysis. The work establishes a general kinetic framework to be considered for photon driven processes on metals, and defines catalyst, reaction, and photon flux characteristic design principles for breaking Sabatier limitations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗