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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 217 records · Page 12

A state-of-the-art review of experimental and computational studies of granular materials: Properties, advances, challenges, and future directions

Modeling of heterogeneous materials and media is a problem of fundamental importance to a wide class of phenomena and systems, ranging from condensed matter physics, soft materials, and composite media to porous media, biological systems, geosystems, ceramic engineering, pharmaceutical science and even in space discoveries. Among the most important materials are granular systems, which have received intense interest from the engineering, physics, and mathematics communities. In this review paper, the recent developments and new advances in experimental, and computational methods on a variety of scales and physics that extend understanding to a wide range of materials and phenomena are reviewed. Experimental advances include computed neutron and nanometer-scale tomography, magnetic resonance imaging, refractive index matching, digital image correlation, acoustic emission analysis, and the most recent 4D techniques. Furthermore, a tremendous shift has occurred from the continuum scale to micro-scale and developing multiscale approaches. As such, various computational methods, including, constitutive modeling, discrete modeling, and multiscale approaches, have been developed. In conclusion, aside from all these evolutions, more complicated modeling called coupled, or multiphysics, systems representing a simultaneous presence of heat, fluid, chemical variation, and mechanical effect are also explored.

36 MATERIALS SCIENCE↗

Experimental and computational study of transonic flow about swept wings

An experimental investigation of NACA 0010 and 10% circular arc wing models, swept at 45 deg, spanning a channel, and at zero angle of attack is described. Measurements include chordwise and spanwise surface pressure distributions and oil-flow patterns for a range of transonic Mach numbers and Reynolds numbers. Calculations using a new three-dimensional Navier-Stokes code and a two-equation turbulence model are included for the circular-arc wing flow. Reasonable agreement between measurements and computations is obtained.

Bertelrud, A.↗

Different bonding type along each crystallographic axis: Computational study of poly($\textit{p}$-phenylene terephthalamide)

Poly($\textit{p}$-phenylene terephthalamide) (PPTA) exhibits van der Waals (vdW) bonding along its $\textit{a}$ axis, hydrogen bonding along its $\textit{b}$ axis, and covalent bonding along its $\textit{c}$ axis. In this work, we explore the structural and mechanical properties of PPTA using density functional theory with various functionals including LDA, PBE, PBE+rVV10L, SCAN, and SCAN+rVV10, compared with available experiments. The hierarchy of nonempirical semilocal functionals LDA, PBE, and SCAN (not fitted to any multicenter bonded system) includes differing amounts of intermediate-range vdW interaction. rVV10 is the long-range vdW correction. (rVV10L differs from rVV10 only in the value of a range parameter.) Among the tested functionals, SCAN shows the best performance for the lattice parameters of PPTA along the two crystal directions involving vdW or hydrogen-bond interaction. The equilibrium lattice constants obtained by SCAN and PBE+rVV10L are closest to experimental data, while SCAN+rVV10 slightly overbinds the system. We study the mechanical response of PPTA by applying strain along three lattice directions. Due to the inclusion of vdW interaction, SCAN, PBE+rVV10L, and SCAN+rVV10 all exhibit correct bonding strain-energy curves. On the contrary, PBE strongly underestimates the vdW interaction needed to resist uniaxial stretching along the $\textit{a}$ axis. The Young's modulus and yield strength of PPTA are computed and compared with previous results. The experimental values are much smaller than the computed ones, mainly due to the fact that the PPTA fiber samples used for measurements are mechanically weaker than the perfect molecular crystals considered in the simulations. Interestingly, when a compressive uniaxial stress of 25 Kbar is applied along the $\textit{b}$ axis, a structural phase transition, in which the hydrogen bonds reform along one diagonal of the $\textit{ab}$ rectangle, is predicted by SCAN.

36 MATERIALS SCIENCE↗

A Computational Study for the Utilization of Jet Pulsations in Gas Turbine Film Cooling and Flow Control

This report is the second part of a three-part final report of research performed under an NRA cooperative Agreement contract. The first part is NASA/CR-2012-217415. The third part is NASA/CR-2012-217417. Jets have been utilized in various turbomachinery applications in order to improve gas turbines performance. Jet pulsation is a promising technique because of the reduction in the amount of air removed from compressor. In this work two areas of pulsed jets applications were computationally investigated using the commercial code Fluent (ANSYS, Inc.); the first one is film cooling of High Pressure Turbine (HPT) blades and second one is flow separation control over Low Pressure Turbine (LPT) airfoil using Vortex Generator Jets (VGJ). Using pulsed jets for film cooling purposes can help to improve the effectiveness and thus allow higher turbine inlet temperature. Effects of the film hole geometry, blowing ratio and density ratio of the jet, pulsation frequency and duty cycle of blowing on the film cooling effectiveness were investigated. As for the low-pressure turbine (LPT) stages, the boundary layer separation on the suction side of airfoils can occur due to strong adverse pressure gradients. The problem is exacerbated as airfoil loading is increased. Active flow control could provide a means for minimizing separation under conditions where it is most severe (low Reynolds number), without causing additional losses under other conditions (high Reynolds number). The effects of the jet geometry, blowing ratio, density ratio, pulsation frequency and duty cycle on the size of the separated region were examined in this work. The results from Reynolds Averaged Navier-Stokes and Large Eddy Simulation computational approaches were compared with the experimental data.

Kartuzova, Olga V.↗

Experimental and computational studies of the kinetics of the reaction of hydrogen peroxide with the amidogen radical

In this work, the pulsed-laser photolysis/laser-induced fluorescence method is used to study the kinetics of the reaction of NH 2 with H 2 O 2 to yield a second-order rate constant of (2.42 ± 0.55) × 10 –14 cm 3 molecule –1 s –1 at 412 K in 10–22 mbar of Ar bath gas. There are no prior measurements for comparison. To check this value and enable reliable extrapolation to other temperatures, we also compute thermal rate constants for this process over the temperature range 298–3000 K via multi-structural canonical variational transition-state theory with small-curvature multidimensional tunneling (MS-CVT/SCT). The CVT/SCT rate constants are derived using a dual-level direct dynamics approach utilizing single-point CCSD(T)-F12b/cc-pVQZ-F12 energies—corrected for core-valence and scalar relativistic effects—and M06-2X/MG3S geometries, gradients, and Hessians—for all stationary and non-stationary points along the reaction path. The multistructural method with torsional anharmonicity, based on a coupled torsional potential, is then employed to calculate correction factors for the rate constants, accounting for the comprehensive effects of torsional anharmonicity on the kinetics of this reaction system. The final MS-CVT/SCT rate constants are found to be in good agreement with our measurements and can be expressed in modified Arrhenius form as 2.13 × 10 –15 (T/298 K) 4.02 exp(–513 K/T) cm 3 molecule –1 s –1 over the temperature range of 298–3000 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Sequential Bond Dissociation Energies of Th + (CO) x , x = 3–6: Guided Ion Beam Collision-Induced Dissociation and Quantum Computational Studies

Collision-induced dissociation (CID) of [Th,xC,xO] + , x = 3–6, with Xe is performed using a guided ion beam tandem mass spectrometer (GIBMS). Products are formed exclusively by the loss of CO ligands. Analyses of the kinetic energy-dependent CID product cross sections yield bond dissociation energies (BDEs) of (CO) x–1 Th + –CO at 0 K as 1.09 ± 0.05, 0.82 ± 0.07, 0.63 ± 0.05, and 0.70 ± 0.05 eV, respectively. Different structures of [Th,xC,xO] + were explored using various electronic structure methods, and BDEs for CO ligand loss from precursor [Th,xC,xO] + complexes were computed. Both experimental and theoretical results corroborate that the structures of [Th,xC,xO] + , x = 3–6, formed experimentally are homoleptic thorium cation carbonyl complexes, Th + (CO) x . The nonmonotonic trend in experimental BDEs is reproduced theoretically, although ambiguities in the spin states of the x = 4–6 complexes (doublet or quartet) remain. BDEs calculated at the coupled cluster with single, double, and perturbative triple excitations (CCSD(T))/cc-pVXZ//B3LYP/cc-PVXZ (X = T and Q) level and a complete basis set (CBS) extrapolation agree reasonably well with the experimental values for all complexes. Thorium oxide ketenylidene carbonyl cations, OTh + CCO(CO) y , y = 1–4, were calculated to be the most stable structures of [Th,xC,xO] + , x = 3–6, respectively; however, these are not observed in our experiment. Potential energy profiles (PEPs) having either quartet or doublet spin calculated at the B3LYP/cc-pVQZ level suggest that the failure to observe OTh + CCO(CO) y , y = 1–4, is the result of a barrier corresponding to the C–C bond formation, making the formation of OTh + CCO(CO) y inaccessible kinetically under the present experimental conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experimental and computational studies of load ratio effect on fatigue crack growth rates in Alloy 709 at elevated temperatures

Abstract Experimental testing and finite element simulations of fatigue crack growth were performed in austenitic 20Cr‐25Ni (Alloy 709) steel at different load ratios and elevated temperatures. The experimental tests were performed using compact tension specimens, and crack growth rates were measured at stress intensity factors ranging between 5 and 35 MPa√m. Fractographic analysis using scanning electron microscopy indicated crack surface roughness and secondary cracking depending on testing temperature and load ratio. Finite element simulations of fatigue crack growth were performed to compute plasticity‐induced crack opening loads and predict crack growth rates. Predictions of fatigue crack growth rates using finite element simulations were performed using the computed crack‐tip opening loads, and they are shown to match well the experimental measurements.

Engineering↗

Activation of H 2 O by ThO 2 – Experimental and Computational Studies

Here, a synergetic study that utilized anion photoelectron spectroscopy and high-level abinitio calculations has explored the activation of H 2 O molecules by ThO 2 – molecular anions. Both experiment and theory found conclusive evidence for said activation. In the experiments, this appeared as a tell-tale directional shift in the spectral profile of the anionic complex that ruled out physisorption,i.e., ThO 2 – (H 2 O), and implied chemisorption. In the computations, good agreement was found between the calculated and measured vertical detachment energies, and the atomic connectivity (the structure) of the resulting anionic complex was found to be [OTh(OH) 2 ] – .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A computational study of complex three-dimensional compressible turbulent flow fields

Solutions of the time dependent, Reynolds-averaged, Navier-Stokes equations are presented and are compared with a family of experimental results for the three-dimensional interaction of a shock wave with a turbulent boundary layer. The solutions correctly predict the major features of the flow field independent of the shock strength and the extent of separation when using a two-equation turbulence model with wall functions. The experimentally observed boundary between cylindrical and conical flow regimes is also predicted. However, for the flow fields with large separated zones, the details of the measured pressure distributions are not accurately computed, which indicates a need for improved turbulence modeling and/or grid resolution.

Horstman, C. C.↗

Experimental and Computational Study of Trapped Vortex Combustor Sector Rig With Tri-Pass Diffuser

The Trapped Vortex Combustor (TVC) potentially offers numerous operational advantages over current production gas turbine engine combustors. These include lower weight, lower pollutant emissions, effective flame stabilization, high combustion efficiency, excellent high altitude relight capability, and operation in the lean burn or RQL modes of combustion. The present work describes the operational principles of the TVC, and extends diffuser velocities toward choked flow and provides system performance data. Performance data include EINOx results for various fuel-air ratios and combustor residence times, combustion efficiency as a function of combustor residence time, and combustor lean blow-out (LBO) performance. Computational fluid dynamics (CFD) simulations using liquid spray droplet evaporation and combustion modeling are performed and related to flow structures observed in photographs of the combustor. The CFD results are used to understand the aerodynamics and combustion features under different fueling conditions. Performance data acquired to date are favorable compared to conventional gas turbine combustors. Further testing over a wider range of fuel-air ratios, fuel flow splits, and pressure ratios is in progress to explore the TVC performance. In addition, alternate configurations for the upstream pressure feed, including bi-pass diffusion schemes, as well as variations on the fuel injection patterns, are currently in test and evaluation phases.

Hendricks, R. C.↗

Effect of isotropic and anisotropic porous microstructure on electrochemical performance of Li ion battery cathodes: An experimental and computational study

Liquid electrolyte mass transport is a major limitation affecting high-power Li ion batteries. Fast discharging causes Li salt depletion in the current collector region of the cathode which produces overpotential in the electrolyte and consequently a drop of cell voltage to below the cut-off voltage, especially at higher electrode thickness and discharge rate. In this study, through experiment and simulation, we have investigated the effect of electrode thickness, mass loading, discharge rate and tortuosity on electrolyte mass transport and final derived areal capacity and specific energy for electrodes having isotropic (normal tape casting) and anisotropic (freeze tape casting) porous microstructure. Furthermore, the macroporous channels in freeze tape cast electrodes facilitate Li salt transport and reduce the Li salt mass transport limitations even at high electrode thickness and discharge rates, and high electrode tortuosity. In our results, computer simulations show that freeze tape cast electrodes may be fully discharged up to 750 μm thickness at 1 C rate compared to 300 μm for normal tape cast electrodes with the same mass loading. Freeze tape cast electrodes also show stable maximum areal capacity for C rates about double the maximum C rates of their normal tape cast electrode counterparts with the same mass loading.

25 ENERGY STORAGE↗

State-of-the-art and review of condensation heat transfer for small modular reactor passive safety: Computational studies

The small modular reactor (SMR) is a promising option with added safety features, economical manufacturing, reliable parts, portability, and scalable energy capacity that emits no greenhouse gas during its operating lifespan. The SMR safety systems, however, need to be evaluated for design and licensing. Thus, they require the verification and validation of the physics models and correlations. This study focuses on state-of-the-art condensation heat transfer analysis and a review of previous studies related to the passive containment cooling system (PCCS) of a SMR. In the PCCS of a SMR, due to its smaller size containment, filmwise condensation is dominant and therefore emphasized in this study. Furthermore, previous condensation heat transfer studies for PCCSs did not make the SMR the primary focus, so a critical review for formulating the state-of-the-art is necessary. A previous review covered experimental condensation heat transfer studies with a brief overview of associated test facilities and empirical correlations. This review covers the empirical, resistance-layer and theoretical (numerical and commercial CFD) approaches.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Surface Functionalized Barium Titanate Nanoparticles: A Combined Experimental and Computational Study

Barium titanate (BTO) nanoparticles show great potential for use in electrostatic capacitors with high energy density. This includes both polymer composite and sintered capacitors. However, questions about the nanoparticles' size distribution, amount of agglomeration, and surface ligand effect on performance properties remain. Reducing particle agglomeration is a crucial step to understanding the properties of nanoscale particles, as agglomeration has significant effects on the composite dielectric constant. BTO surface functionalization using phosphonic acids is known reduce BTO nanoparticle agglomeration. We explore solution synthesized 10 nm BTO particles with tert-butylphosphonic acid ligands. Recent methods to quantifying agglomeration using an epoxy matrix before imaging shows that tert-butylphosphonic acid ligands reduce BTO agglomeration by 33%. Thermometric, spectroscopic, and computational methods provide confirmation of ligand binding and provide evidence of multiple ligand binding modes on the BTO particle surface.

36 MATERIALS SCIENCE↗

Experimental and Computational Study of Trapped Vortex Combustor Sector Rig with Tri-pass Diffuser

The Trapped Vortex Combustor (TVC) potentially offers numerous operational advantages over current production gas turbine engine combustors. These include lower weight, lower pollutant emissions, effective flame stabilization, high combustion efficiency, excellent high altitude relight capability, and operation in the lean burn or RQL (Rich burn/Quick mix/Lean burn) modes of combustion. The present work describes the operational principles of the TVC, and provides detailed performance data on a configuration featuring a tri-pass diffusion system. Performance data include EINOx (NO(sub x) emission index) results for various fuel-air ratios and combustor residence times, combustion efficiency as a function of combustor residence time, and combustor lean blow-out (LBO) performance. Computational fluid dynamics (CFD) simulations using liquid spray droplet evaporation and combustion modeling are performed and related to flow structures observed in photographs of the combustor. The CFD results are used to understand the aerodynamics and combustion features under different fueling conditions. Performance data acquired to date are favorable in comparison to conventional gas turbine combustors. Further testing over a wider range of fuel-air ratios, fuel flow splits, and pressure ratios is in progress to explore the TVC performance. In addition, alternate configurations for the upstream pressure feed, including bi-pass diffusion schemes, as well as variations on the fuel injection patterns, are currently in test and evaluation phases.

Hendricks, Robert C.↗

Computational study of Li3BO3 and Li3BN2 I: Electrolyte properties of pure and doped crystals

Both Li3BO3 and Li3BN2 materials have promising properties for use in all-solid-state batteries and other technologies dependent on electrolytes with significant ionic conductivity. As the first of a two-part study, this paper reports the analysis of detailed simulations of Li ion diffusion in the monoclinic forms of these materials. Using both NEB and MD methods, it is clear that Li ion migration via vacancy mechanisms provides the most efficient ion transport in each material. While the results suggest that interstitial defects in these materials do not play a direct role in Li ion migration, their relative stability seems to enhance vacancy production via the formation of Frenkel-type defects. This may partially explain why the Li ion conductivities computed from MD simulations of samples initially containing a single Li ion vacancy are in reasonable agreement with measured values of this work for Li3BO3 and those reported in the literature for poorly crystalline samples of both materials. The possibility of increasing vacancy concentrations by substitutional doping (F for O in Li3BO3 and C for B in Li3BN2) is also examined, finding simulated conductivities comparable to those of the ideal vacancy model.

Li, Yan↗

A Computational Study of Plume Modeling for Space Launch System Abort Scenarios

A series of viscous CFD simulations depicting Space Launch System (SLS) post Mode-1abort scenarios are conducted and analyzed. The primary purpose of these simulations is to study the effect of launch abort vehicle attitude control motor (ACM) and abort motor(AM) plume modeling fidelity on the drag of the aborted core stage. The simulations are first conducted with a fully-coupled, multi-species and chemically reacting model for the freestream gases and the solid rocket abort motor combustion products. Following this, equivalent species are created for the ACM and AM exhaust gases. These equivalent species aim to provide near the same results for core stage drag as the chemically reacting model at a significantly lower computational cost. Finally, the exhaust gases are modeled as calorically perfect air. It was concluded that under most scenarios, both the equivalent species and the perfect air models predict the drag of the aborted core stage sufficiently close to that predicted by the chemically reacting simulations. In these cases, the flow and geometry conditions did not induce significant changes in the composition of the ‘true’ exhaust gas via afterburning of the combustion products. For cases where this was not the case, the properties of the essentially frozen equivalent species and perfect air models deviated from the true mixture, yielding unsatisfactory results. Finally, the accuracy improvements by using the chemically reacting model are weighed against the significant increase in associated computational costs. It was found that the simplified exhaust gas models are at least 4 times less expensive than the chemically reacting model. This may justify the judicious use of these simple models in future work.

CFD↗

A Computational Study of Plume Modeling for Space Launch System Abort Scenarios

A series of viscous CFD simulations depicting Space Launch System (SLS) post Mode-1abort scenarios are conducted and analyzed. The primary purpose of these simulations is to study the effect of launch abort vehicle attitude control motor (ACM) and abort motor(AM) plume modeling fidelity on the drag of the aborted core stage. The simulations are first conducted with a fully-coupled, multi-species and chemically reacting model for the freestream gases and the solid rocket abort motor combustion products. Following this, equivalent species are created for the ACM and AM exhaust gases. These equivalent species aim to provide near the same results for core stage drag as the chemically reacting model at a significantly lower computational cost. Finally, the exhaust gases are modeled as calorically perfect air. It was concluded that under most scenarios, both the equivalent species and the perfect air models predict the drag of the aborted core stage sufficiently close to that predicted by the chemically reacting simulations. In these cases, the flow and geometry conditions did not induce significant changes in the composition of the ‘true’ exhaust gas via afterburning of the combustion products. For cases where this was not the case, the properties of the essentially frozen equivalent species and perfect air models deviated from the true mixture, yielding unsatisfactory results. Finally, the accuracy improvements by using the chemically reacting model are weighed against the significant increase in associated computational costs. It was found that the simplified exhaust gas models are at least 4 times less expensive than the chemically reacting model. This may justify the judicious use of these simple models in future work.

CFD↗

Spectroscopic and Computational Studies of Spin-Orbit Coupling of Lanthanide Oxides

Spin-orbit (SO) coupling makes it possible for spin forbidden transitions or reactions within non-relativistic quantum theory feasible. Thus, quantification of such interactions has important implications in photophysics and chemical catalysis. This work aims to quantify SO interactions using lanthanide (Ln) oxides as target molecular systems. Through these systems, we examine the impact on the SO coupling by electron configurations and 4f orbital occupancies of Ln elements and sizes of the metal oxides. By examining these factors, we explore how SO coupling is affected by the number of Ln 4f electrons for a given size of molecules and if the Ln 4f orbitals remain atomic in nature in these small clusters. Ln oxides are produced in laser ablation molecular beams, identified with time-of-fight mass spectrometry, and characterized with laser spectroscopy and relativistic quantum chemical computations. Spectroscopic measurements include mass-analyzed threshold ionization (MATI), zero electron kinetic energy, and slow electron velocity-map imaging spectroscopies. Relativistic computations treat scalar relativistic corrections, electron correlations, and SO interactions. The main results are SO terms and energies of the neutral molecules and singly charged cations, ionization energies of the neutral species, metal-metal and metal-oxygen vibrational frequencies of the ions and, in some cases, neutrals as well, and charge effects on the bonding and structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗