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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Quantum Ornstein-Zernike theory for two-temperature two-component plasmas

Laboratory plasma production almost always preferentially heats either the ions or electrons, leading to a two-temperature state. In this state, density functional theory molecular dynamic simulation is the state of the art for modeling bulk material properties. We construct a statistical mechanics model for the two temperature limit that is theoretically consistent with the molecular dynamics method. We proceed to derive the electron-ion multi-temperature quantum Ornstein-Zernike equations for the first time. This allows the construction of a two-temperature two-component plasma model using the average atom from which we can compute bulk material properties at a fraction of the computation time of the two-temperature density functional theory simulation. The accuracy of the model is benchmarked against ion pair correlation and self-diffusion results from ab initio simulation. Here, we proceed to compute the viscosity and ion thermal conductivity as a function of both ion and electron temperature.

Ab initio molecular dynamics↗
NASA NTRS2014

Producing Zirconium Diboride Components with Complex, Near-Net Shape Geometries by Aqueous Room-Temperature Injection Molding

Room-temperature injection molding is proposed as a novel, low-cost and more energy efficient manufacturing process capable of forming complex-shaped zirconium diboride (ZrB2) parts. This innovative processing method utilized aqueous suspensions with high powder loading and a minimal amount (5 vol.) of water-soluble polyvinylpyrrolidone (PVP), which was used as a viscosity modifier. Rheological characterization was performed to evaluate the room-temperature flow properties of ZrB2-PVP suspensions. ZrB2 specimens were fabricated with high green body strength and were machinable prior to binder removal despite their low polymer content. After binder burnout and pressureless sintering, the bulk density and microstructure of specimens were characterized using Archimedes technique and scanning electron microscopy. X-Ray Diffraction was used to determine the phase compositions present in sintered specimens. Ultimate strength of sintered specimens will be determined using ASTM C1323-10 compressive C-ring test.

Near-Net Shape Forming↗
NASA NTRS1988

The diffusion of contaminant through an accretion disc

The manner in which a trace contaminant diffuses through an accretion disk is calculated. For a steady disk in which the ratio of diffusivity to viscosity, zeta, is taken to be constant through the disk and for which the surface density distribution is taken to be a power law, analytic solutions to the time-dependent equations governing contaminant evolution are presented. The amount of contaminant which can diffuse its way outwards against the bulk inward accretion flow is calculated, and it is shown that this is a sensitive function of a and zeta.

Clarke, C. J.↗
DOE OSTI2025

Direct ink writing of shear exfoliated two-dimensional nanomaterial- elastomeric multifunctional nanocomposite

Direct ink writing (DIW) of polymer nanocomposites with high loadings of two-dimensional (2D) nanofillers (graphene and hexagonal boron nitride (hBN)) is challenging because of potential clogging, use of hazardous solvents, and agglomeration. Here, in this work, a shear exfoliation and sieving method to prepare DIW ink with high loading of nanofillers produced from low-cost bulk layered materials such as graphite and bulk hBN powder for successful DIW printing without the use of any solvents, binders, or plasticizers. The single-step exfoliation technique resulted in a composite with substantial layer reduction along the c-axis, as confirmed by SEM, TEM, XRD, and Raman analysis. Incorporating exfoliated graphene (40 wt%) increased viscosity by ∼6 orders of magnitude due to enhanced particle–matrix interactions, leading to pronounced yield stress behavior and a yield stress of approximately 1598 Pa, which enabled excellent shape retention during extrusion. Using the DIW technique, porous structures such as desalination membranes, self-sensing bone scaffolds, thermal management coating, and serpentine strain sensors were fabricated. When tested in a direct contact membrane distillation setup, the fabricated membrane demonstrated a promising permeate flux of 21.85 Lm −2 h −1 and a salt rejection of 74.3 %. The fabricated serpentine sensor exhibited stable signal variations under cyclic tensile loading, with a working range of 0–200 % strain and a maximum gauge factor of 43,735. A cell culture test using the printed bone scaffold demonstrated promising cell attachment and proliferation. The DIW printed hBN nanocomposite exhibited reversible shape change under heat, demonstrating potential 4D printing capability and efficient thermal management when exposed to high heat or flame.

Desalination↗
DOE OSTI2020

Closed-form theoretical model of the secondary drop size in partial coalescence—Capturing pertinent timescales and viscous forces

One of the most important outcomes of partial drop coalescence is the ratio of the secondary drop radius to the primary drop radius, known as the drop ratio, ri. This ratio is thought to be approximately constant and independent of physical parameters of the fluids involved. However, here we reveal that ambient fluid viscosity can alter the size of the secondary drop and the drop ratio consequently. Using scaling analysis, we derive a model that predicts the behavior of the drop ratio as a function of the Ohnesorge number, a dimensionless ratio of viscous to inertial forces. In addition, we present our experimental results of coalescing drops on a planar interface under the influence of surface tension gradients. A high-speed digital camera is used to observe the evolution of drops as they coalesce with a bulk liquid. We show that this process is influenced by the surface tension gradient between the drop and the bulk liquid. The ratio of the secondary drop to the primary drop in partial coalescence is smaller than the reported values for coalescence without a surface tension gradient. The analytical model derived through this study is based on a new modified Ohnesorge number that includes surface tension gradients. Our analytical model is compared against other models and the results illustrate good agreement with our experimental findings and experimental data in the literature.

42 ENGINEERING↗
NASA NTRS2016

Li-Doped Ionic Liquid Electrolytes: From Bulk Phase to Interfacial Behavior

Ionic liquids have been proposed as candidate electrolytes for high-energy density, rechargeable batteries. We present an extensive computational analysis supported by experimental comparisons of the bulk and interfacial properties of a representative set of these electrolytes as a function of Li-salt doping. We begin by investigating the bulk electrolyte using quantum chemistry and ab initio molecular dynamics to elucidate the solvation structure of Li(+). MD simulations using the polarizable force field of Borodin and coworkers were then performed, from which we obtain an array of thermodynamic and transport properties. Excellent agreement is found with experiments for diffusion, ionic conductivity, and viscosity. Combining MD simulations with electronic structure computations, we computed the electrochemical window of the electrolytes across a range of Li(+)-doping levels and comment on the role of the liquid environment. Finally, we performed a suite of simulations of these Li-doped electrolytes at ideal electrified interfaces to evaluate the differential capacitance and the equilibrium Li(+) distribution in the double layer. The magnitude of differential capacitance is in good agreement with our experiments and exhibits the characteristic camel-shaped profile. In addition, the simulations reveal Li(+) to be highly localized to the second molecular layer of the double layer, which is supported by additional computations that find this layer to be a free energy minimum with respect to Li(+) translation.

molecular dynamics↗
NASA NTRS1973

Calculation of eddy viscosity in a compressible turbulent boundary layer with mass injection and chemical reaction, volume 2

As described in Vol. 1, the eddy viscosity is calculated through the turbulent kinetic energy, in order to include the history of the flow and the effect of chemical reaction on boundary layer characteristics. Calculations can be performed for two different cooling concepts; that is, transpiration and regeneratively cooled wall cases. For the regenerative cooling option, coolant and gas side wall temperature and coolant bulk temperature in a rocket engine can be computed along the nozzle axis. Thus, this computer program is useful in designing coolant flow rate and cooling tube geometry, including the tube wall thickness as well as in predicting the effects of boundary layers along the gas side wall on thrust performances.

Omori, S.↗
NASA NTRS2005

Thermophysical and Optical Properties of Semiconducting Ga2Te3 Melt

The majority of bulk semiconductor single crystals are presently grown from their melts. The thermophysical and optical properties of the melts provide a fundamental understanding of the melt structure and can be used to optimize the growth conditions to obtain higher quality crystals. In this paper, we report several thermophysical and optical properties for Ga2Te3 melts, such as electrical conductivity, viscosity, and optical transmission for temperatures ranging from the melting point up to approximately 990 C. The conductivity and viscosity of the melts are determined using the transient torque technique. The optical transmission of the melts is measured between the wavelengths of 300 and 2000 nm by an dual beam reversed-optics spectrophotometer. The measured properties are in good agreement with the published data. The conductivities indicate that the Ga2Te3 melt is semiconductor-like. The anomalous behavior in the measured properties are used as an indication of a structural transformation in the Ga2Te3 melt and discussed in terms of Eyring's and Bachinskii's predicted behaviors for homogeneous melts.

Li, Chao↗
NASA NTRS1979

Decay of the zincate concentration gradient at an alkaline zinc cathode after charging

The transport of the zincate ion to the alkaline zinc cathode was studied by observing the decay of the zincate concentration gradient at a horizontal zinc cathode after charging. This decay was found to approximate first order kinetics as expected from a proposed boundary layer model. The concentrations were calculated from polarization voltages. The decay half life was shown to be a linear function of the thickness of porous zinc deposit on the cathode indicating a very rapid transport of zincate through porous zinc metal. The rapid transport is attributed to an electrochemical mechanism. From the linear dependence of the half life on the thickness the boundary layer thickness was found to be about 0.010 cm when the cathode was at the bottom of the cell. No significant dependence of the boundary layer thickness on the viscosity of electrolyte was observed. The data also indicated a relatively sharp transition between the diffusion and convection transport regions. When the cathode was at the top of the cell, the boundary layer thickness was found to be roughly 0.080 cm. The diffusion of zincate ion through asbestos submerged in alkaline electrolyte was shown to be comparable with that predicted from the bulk diffusion coefficient of the zincate ion in alkali.

Kautz, H. E.↗
DOE OSTI2021

Transport of Compressed Woody Biomass: Correlating Rheology and Microcompounder Measurements

Transport of milled solid biomass can be problematic in biomass conversion processes due to the material’s high cohesiveness, low bulk density, and poor flowability. Here, the goal is to investigate the flow behavior of compressed biomass under conditions similar to compression-screw feeders. To mimic the flow of woody biomass inside a compression-screw feeder, two lignocellulosic biomass feedstocks were fed to a co-rotating twin-screw microcompounder. Force and screw speed from the microcompounder were correlated to viscosity in a traditional rheometer, where low-density polyethylene served as a control. The deformation of compressed biomass in a lab-scale compounder is strongly dependent on screw speed and moisture content. Shear stress in woody biomass decreased with the shear rate, indicating negative plastic viscosity. Moreover, viscosity decreased one order of magnitude as screw speed increased from 10 to 90 rpm. Increasing moisture from 10 to 50% reduced the viscosity of the compressed biomass by 60%.

09 BIOMASS FUELS↗
DOE OSTI2024

Porous Polymer Structures with Tunable Mechanical Properties Using a Water Emulsion Ink

Recently, the manufacturing of porous polydimethylsiloxane (PDMS) with engineered porosity has gained considerable interest due to its tunable material properties and diverse applications. An innovative approach to control the porosity of PDMS is to use transient liquid phase water to improve its mechanical properties, which has been explored in this work. Adjusting the ratios of deionized water to the PDMS precursor during blending and subsequent curing processes allows for controlled porosity, yielding water emulsion foam with tailored properties. The PDMS-to-water weight ratios were engineered ranging from 100:0 to 10:90, with the 65:35 specimen exhibiting the best mechanical properties with a Young’s Modulus of 1.17 MPa, energy absorption of 0.33 MPa, and compressive strength of 3.50 MPa. This led to a porous sample exhibiting a 31.46% increase in the modulus of elasticity over a bulk PDMS sample. Dowsil SE 1700 was then added, improving the storage capabilities of the precursor. The optimal storage temperature was probed, with -60 °C resulting in great pore stability throughout a three-week duration. The possibility of using these water emulsion foams for paste extrusion additive manufacturing (AM) was also analyzed by implementing a rheological modifier, fumed silica. Fumed silica’s impact on viscosity was examined, revealing that 9 wt% of silica demonstrates optimal rheological behaviors for AM, bearing a viscosity of 10,290 Pa·s while demonstrating shear-thinning and thixotropic behavior. This study suggests that water can be used as pore-formers for PDMS in conjunction with AM to produce engineered materials and structures for aerospace, medical, and defense industries as sensors, microfluidic devices, and lightweight structures.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Thermal stability effects on the structure of the velocity field above an air-water interface

Mean velocity and turbulence measurements are described for turbulent flows above laboratory water waves, under various wind and thermal stratification conditions. Experimental results, when presented in the framework of Monin-Obukhov (1954) similarity theory, support local scaling based on evaluation of stratification effects at the same nondimensional distance from the mean water surface. Such scaling allows an extension of application of the above theory to the outer region of the boundary layer. Throughout the fully turbulent region, ratios of mean velocity gradients, eddy viscosities, and turbulence intensities under nonneutral and neutral conditions correlate well with the parameter z/Lambda (Lambda being a local Obukhov length and z the vertical coordinate of the mean air flow) and show good agreement with established field correlations. The influence of stratification on the wind-stress coefficient can be estimated from an empirical relationship in terms of its value under neutral conditions and a bulk Richardson number.

Papadimitrakis, Y. A.↗
NASA NTRS2003

Comprehensive Study of Hydrated IDPs: X-Ray Diffraction, IR Spectroscopy and Electron Microscopic Analysis

Chondritic hydrated interplanetary dust particles (IDPs) comprise up to 50% of all IDPs collected in the stratosphere(1). Although much is known about the mineralogy, chemistry and carbon abundance of hydrated IDPs (2-4) controversies still exist regarding their formation, history, and relationship to other primitive solar system materials. Hydrated IDPs are generally believed to be derived from asteroidal sources that have undergone some degree of aqueous alteration. However, the high C contents of hydrated IDPs (by 2 to 6X CI levels (3,4) indicate that they are probably not derived from the same parent bodies sampled by the known chondritic meteorites. We report the comprehensive study of individual hydrated IDPs. The strong depletion in Ca (I) has been used as a diagnostic feature of hydrated IDPs. The particles are embedded in elemental sulfur or low viscosity epoxy and ultramicrotomed thin sections are observed using a transmission electron microscope (TEM) equipped with an energy-dispersive X-ray detector (EDX) followed by other measurements including: 1) FTIR microspectroscopy to understand the significant constraints on the organic functionality and the nature of the C-bearing phases and 2) powder X-ray difiaction using a synchrotron X-ray source to understand the bulk mineralogy of the particles.

Nakamura, K.↗
NASA NTRS1983

Acoustic imaging for diagnostics of chemically reacting systems

The concept of local diagnostics, in chemically reacting systems, with acoustic imaging is developed. The elements of acoustic imaging through ellipsoidal mirrors are theoretically discussed. In a general plan of the experimental program, the first system is chosen in these studies to be a simple open jet, non premixed turbulent flame. Methane is the fuel and enriched air is the oxidizer. This simple chemically reacting flow system is established at a Reynolds number (based on cold viscosity) of 50,000. A 1.5 m diameter high resolution acoustic mirror with an f-number of 0.75 is used to map the acoustic source zone along the axis of the flame. The results are presented as acoustic power spectra at various distances from the nozzle exit. It is seen that most of the reaction intensity is localized in a zone within 8 diameters from the exit. The bulk reactions (possibly around the periphery of the larger eddies) are evenly distributed along the length of the flame. Possibilities are seen for locally diagnosing single zones in a multiple cluster of reaction zones that occur frequently in practice. A brief outline is given of the future of this work which will be to apply this technique to chemically reacting flows not limited to combustion.

Ramohalli, K.↗
DOE OSTI2025

Thermodynamic Framework for Water in Deep Eutectic Solvents and Ionic Liquids

Water is widely recognized as critical to the tunability and electrochemical stability of nonaqueous solvents such as deep eutectic solvents (DESs) and ionic liquids (ILs). Traditionally, the water content of these solvents has been controlled by either drying or adding small amounts of water to control their bulk properties to meet specific application requirements. The total water content by itself, does not provide sufficient information about the chemical reactivity and molecular interactions within DES– and IL–water mixtures. In this concept article, water activity is highlighted as a thermodynamically more rigorous descriptor to quantify the influence of the co‐solvent water on DES– and IL–water mixtures. Water activity relates measurable physical properties, such as vapor pressure, density, viscosity, electrochemical stability, and conductivity of DESs and ILs to the underlying molecular interactions between their components. Furthermore, water activity of DESs and ILs correlates with changes in local solvent structures and thermodynamic excess properties, including excess molar volume, enthalpy, and Gibbs energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2014

Properties of Desert Sand and CMAS Glass

As-received desert sand from a Middle East country has been characterized for its phase composition and thermal stability. X-ray diffraction analysis showed the presence of quartz (SiO2), calcite (CaCO3), gypsum (CaSO4.2H2O), and NaAlSi3O8 phases in as-received desert sand and showed weight loss of approx. 35 percent due to decomposition of CaCO3 and CaSO4.2H2O when heated to 1400 C. A batch of as-received desert sand was melted into calcium magnesium aluminosilicate (CMAS) glass at approx. 1500 C. From inductively coupled plasma-atomic emission spectrometry, chemical composition of the CMAS glass was analyzed to be 27.8CaO-4MgO-5Al2O3-61.6SiO2-0.6Fe2O3-1K2O (mole percent). Various physical, thermal and mechanical properties of the glass have been evaluated. Bulk density of CMAS glass was 2.69 g/cc, Young's modulus 92 GPa, Shear modulus 36 GPa, Poisson's ratio 0.28, dilatometric glass transition temperature (T (sub g)) 706 C, softening point (T (sub d)) 764 C, Vickers microhardness 6.3 +/- 0.4 GPa, indentation fracture toughness 0.75 +/- 0.15 MPa.m (sup 1/2), and coefficient of thermal expansion (CTE) 9.8 x 10 (exp -6)/degC in the temperature range 25 to 700 C. Temperature dependence of viscosity has also been estimated from various reference points of the CMAS glass using the Vogel-Fulcher-Tamman (VFT) equation. The glass remained amorphous after heat treating at 850 C for 10 hr but crystallized into CaSiO3 and Ca-Mg-Al silicate phases at 900 C or higher temperatures. Crystallization kinetics of the CMAS glass has also been investigated by differential thermal analysis (DTA). Activation energies for the crystallization of two different phases in the glass were calculated to be 403 and 483 kJ/mol, respectively.

Desert sand↗
DOE OSTI2020

Heterogeneous oxidation of amorphous organic aerosol surrogates by O 3 , NO 3 , and OH at typical tropospheric temperatures

Typical tropospheric temperatures render possible phase states of amorphous organic aerosol (OA) particles of solid, semisolid, and liquid. This will affect the multiphase oxidation kinetics involving the organic condensed-phase and gaseous oxidants and radicals. To quantify this effect, we determined the reactive uptake coefficients (γ) of O 3 , NO 3 , and OH by substrate films composed of single and binary OA surrogate species under dry conditions for temperatures from 213 to 313 K. A temperature-controlled coated-wall flow reactor coupled to a chemical ionization mass spectrometer was applied to determine γ with consideration of gas diffusion transport limitation and gas flow entrance effects, which can impact heterogeneous reaction kinetics. The phase state of the organic substrates was probed via the poke-flow technique, allowing the estimation of the substrates' glass transition temperatures. γ values for O 3 and OH uptake to a canola oil substrate, NO 3 uptake to a levoglucosan and a levoglucosan / xylitol substrate, and OH uptake to a glucose and glucose / 1,2,6-hexanetriol substrate have been determined as a function of temperature. We observed the greatest changes in γ with temperature for substrates that experienced the largest changes in viscosity as a result of a solid-to-liquid phase transition. Organic substrates that maintain a semisolid or solid phase state and as such a relatively higher viscosity do not display large variations in heterogeneous reactivity. From 213 to 293 K, γ values of O 3 with canola oil, of NO 3 with a levoglucosan / xylitol mixture, and of OH with a glucose / 1,2,6-hexanetriol mixture and canola oil, increase by about a factor of 34, 3, 2, and 5, respectively, due to a solid-to-liquid phase transition of the substrate. These results demonstrate that the surface and bulk lifetime of the OA surrogate species can significantly increase due to the slowed heterogeneous kinetics when OA species are solid or highly viscous in the middle and upper troposphere. This experimental study will further our understanding of the chemical evolution of OA particles with subsequent important consequences for source apportionment, air quality, and climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Electrons and Their Multiple Kinetic Fates in an Ionic Liquid

Ionic liquids (ILs) for electrochemical, nuclear, and solar energy applications operate under harsh conditions, where electrons and transient radical species can form. This communication discusses why anions such as bis(trifluoromethylsulfonyl)imide (Tf 2 N − ) are reduced at the electron-rich electrode whereas in laser photoionization or pulse radiolysis studies, where electrons are ejected from species in the bulk, we often detect long-lived electrons in cavities that interact with IL cations instead. This work argues that bulk excess electrons generated photolytically or radiolytically follow kinetically favored pathways. As such, cavity electrons may not be the most energetically favorable states, but when they form, and they do form, they are kinetically stable. Reduction reactions of anions or electron localization in cavities and subsequent reactions are all expected outcomes. Here we focus on a pyrrolidinium-based IL of the dicyanamide (N(CN) 2 − ) anion because of its large electrochemical window and very low viscosity, which are ideal for energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗