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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Interaction of external conditions with the internal flowfield in liquid rocket engines - A computational study

Computational studies have been conducted to examine the capability of a CFD code by simulating the steady state thrust chamber internal flow. The SSME served as the sample case, and significant parameter profiles are presented and discussed. Performance predictions from TDK, the recommended JANNAF reference computer program, are compared with those from PHOENICS to establish the credibility of its results. The investigation of an overexpanded nozzle flow is particularly addressed since it plays an important role in the area ratio selection of future rocket engines. Experience gained during this uncompleted flow separation study and future steps are outlined.

Trinh, H. P.↗
NASA NTRS1993

A computational study of wingtip vortex flowfield

The near-field behavior of a wingtip vortex flow is studied computationally using an incompressible flow solver for the Navier-Stokes equations based on the artificial compressibility method. Inaccuracies in current computational studies are addressed, especially, the role of numerical errors and transition/turbulence modeling. A subset problem is devised in order to make the study of vortex preservation more tractable. As part of the numerical checks, the flow is first run laminar while performing a systematic grid refinement study for the subset problem. Further studies on the numerical errors are conducted with the measured Reynolds stresses introduced into the momentum equations as source terms. As a preliminary study of turbulent flows, the one-equation Baldwin-Barth turbulence model is implemented as well as the approximation of the production term. The full-geometry case is computed using 1.1 million grid points. The results are compared with experiment.

Dacles-Mariani, Jennifer↗
DOE OSTI2021

Computational Study of Triphosphine-Ligated Cu(I) Catalysts for Hydrogenation of CO 2 to Formate

The catalyzed hydrogenation of CO 2 to formate via a triphosphine-ligated Cu(I) was studied computationally. Two bases, DBU and TBD, were studied in the context of two proposed mechanisms in MeCN solvent. Of the four functionals benchmarked, M06 was generally in the best agreement with the experimentally estimated values. Activation of H 2 was explored by using LCu(DBU) + to form LCuH. Dissociation of a ligand arm results in higher barriers to form the key hydride complex, LCuH. There is no significant difference between the choice of base, DBU or TBD with respect to the proposed mechanisms. We propose that the experimentally observed differences between DBU and TBD reactivity for this mechanism are due to off-pathway changes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Photoinduced charge transfer in Zn(II) and Au(III)-ligated symmetric and asymmetric bacteriochlorin dyads: A computational study

The excited-state properties and photoinduced charge-transfer (CT) kinetics in a series of symmetrical and asymmetrical Zn- and Au-ligated meso–meso-connected bacteriochlorin (BChl) complexes are studied computationally. BChl derivatives, which are excellent near-IR absorbing chromophores, are found to play a central role in bacterial photosynthetic reaction centers but are rarely used in artificial solar energy harvesting systems. The optical properties of chemically linked BChl complexes can be tuned by varying the linking group and involving different ligated metal ions. We investigate charge transfer in BChl dyads that are either directly linked or through a phenylene ring (1,4- phenylene) and which are ligating Zn or Au ions. The directly linked dyads with a nearly perpendicular arrangement of the BChl units bear markedly different properties than phenylene linked dyads. In addition, we find that the dielectric dependence of the intramolecular CT rate is very strong in neutral Zn-ligated dyads, whereas cationic Au-ligated dyads show negligible dielectric dependence of the CT rate. Rate constants of the photo induced CT process are calculated at the semiclassical Marcus level and are compared to fully quantum mechanical Fermi’s golden rule based values. The rates are calculated using a screened range separated hybrid functional that offers a consistent framework for addressing environment polarization. We study solvated systems in two solvents of a low and a high scalar dielectric constant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Computational study of the ECN spray C via one-way coupling of internal nozzle flow and ensuing spray

Here, in this study, computational fluid dynamics simulations of the Engine Combustion Network Spray C injector were performed to investigate the effect of the internal nozzle flow on the development of the ensuing spray in automotive fuel injectors. A set of simulation best practices was first developed to achieve an accurate representation of the internal nozzle flow. Detailed, spatiotemporally defined information was extracted at the injector’s orifice exit and stored in maps that were subsequently employed to initialize a Lagrangian spray by means of a static, one-way coupling (OWC) approach. To highlight the impact of the in-nozzle flow on the spray, the OWC approach was compared with the conventional rate-of-injection (ROI) approach, for which the spray parcels are commonly initialized using a blob injection model. The results indicated that, using the ROI approach, considerable evaporation was observed within the plume in the near-nozzle region. On the other hand, the OWC approach showed evidence of evaporation farther downstream and at the plume periphery. The different behavior observed with the two approaches was mostly due to substantial differences in fuel mass distribution. The liquid fuel concentration predicted by the OWC approach matched well with X-ray tomography measurements of projected fuel mass per unit volume, in terms of both magnitude and distribution. In contrast, an unphysical distribution of fuel mass characterized by an extremely low liquid concentration was predicted by the ROI approach. In the far-field, the effect of the in-nozzle flow was found to be weaker as the spray penetrated and interacted with the ambient gas. In this region, the OWC and ROI approaches provided similar predictions of vapor penetration, spray morphology, and mixing-related characteristics.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1991

Computational study of the aerodynamics and control by blowing of asymmetric vortical flows over delta wings

Some of the work is described which was done in a study of the flow field produced by tangential leading edge blowing on a 60 deg. delta wing. The flow is studied computationally by solving the Thin Layer Navier-Stokes equations. Steady state flow fields are calculated for various angles of attack and yaw, with and without the presence of tangential leading edge blowing. The effectiveness of blowing as a rolling moment control mechanism to extend the envelope of controllability is illustrated at pre- and post-stall angles of attack. The numerical grid is generated using algebraic grid generation and various interpolation and blending techniques. The jet emanates from a slot with linearly varying thickness and is introduced into the flow field using the concept of an actuator plane, thereby not requiring resolution of the jet slot geometry. The Baldwin-Lomax algebraic turbulence model is used to provide turbulent closure. The computational results are compared with those of experiments.

Craig, Ken↗
NASA NTRS1992

Mixing characteristics of injector elements in liquid rocket engines - A computational study

A computational study has been performed to better understand the mixing characteristics of liquid rocket injector elements. Variations in injector geometry as well as differences in injector element inlet flow conditions are among the areas examined in the study. Most results involve the nonreactive mixing of gaseous fuel with gaseous oxidizer but preliminary results are included that involve the spray combustion of oxidizer droplets. The purpose of the study is to numerically predict flowfield behavior in individual injector elements to a high degree of accuracy and in doing so to determine how various injector element properties affect the flow.

Lohr, Jonathan C.↗
DOE OSTI2021

A Computational Study of RNA Tetraloop Thermodynamics, Including Misfolded States

An important characteristic of RNA folding is the adoption of alternative configurations of similar stability, often referred to as misfolded configurations. These configurations are considered to compete with correctly folded configurations, although their rigorous thermodynamic and structural characterization remains elusive. Tetraloop motifs found in large ribozymes are ideal systems for an atomistically detailed computational quantification of folding free energy landscapes and the structural characterization of their constituent free energy basins, including nonnative states. In this work, we studied a group of closely related 10-mer tetraloops using a combined parallel tempering and metadynamics technique that allows a reliable sampling of the free energy landscapes, requiring only knowledge that the stem folds into a canonical A-RNA configuration. Here we isolated and analyzed unfolded, folded, and misfolded populations that correspond to different free energy basins. We identified a distinct misfolded state that has a stability very close to that of the correctly folded state. This misfolded state contains a predominant population that shares the same structural features across all tetraloops studied here and lacks the noncanonical A-G base pair in its loop portion. Further analysis performed with biased trajectories showed that although this competitive misfolded state is not an essential intermediate, it is visited in most of the transitions from unfolded to correctly folded states. Moreover, the tetraloops can transition from this misfolded state to the correctly folded state without requiring extensive unfolding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Enabling Efficient and Accurate Computational Studies of MOF Reactivity via QM/MM and QM/QM Methods

Electronic structure calculations can provide unique insight into metal–organic framework (MOF) reactivity and defect formation. Such calculations can be broadly categorized as utilizing either periodic or cluster models, each with their respective advantages and disadvantages. In the present study, we demonstrate how multiscale methods can leverage the advantages of both approaches to enable high levels of accuracy and computational efficiency in studies of MOF reactivity. Using defect formation in a zeolitic imidazolate framework (ZIF) as a prototypical example, we benchmark a quantum mechanics/molecular mechanics (QM/MM) scheme that enables highly efficient cluster-based calculations on MOFs. We demonstrate the importance of correctly accounting for the influence of both dative bond cleavage in the QM cluster and long-range mechanical coupling to the bulk to achieving accurate QM/MM studies of MOFs. We subsequently leverage these cluster models in a QM/QM scheme that goes beyond standard DFT to yield “gold-standard” correlated wave function results on MOFs at modest computational cost. Crucially, we find several cases in which the incorporation of these correlated corrections yields qualitatively important corrections over conventional DFT values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Computational study of the effect of core–skin structure on the mechanical properties of carbon nanofibers

The effect of the core–skin structure on the mechanical properties of carbon nanofibers is investigated in large-scale molecular dynamics simulations of tensile deformation of carbon nanofibers with the core–skin and homogeneous structures. Contrary to an established notion of the deleterious effect of the skin layer on the strength of carbon fibers, the presence of a high-quality skin layer is found to increase both the Young’s modulus and tensile strength of the nanofiber. A detailed analysis of the fracture process indicates that the nanofiber strengthening is related to the ability of skin layer to suppress crack nucleation at the core–skin interface. Furthermore, the computational predictions suggest that the design of new approaches to carbon fiber manufacturing and processing leading to the generation of a high-quality skin layer while avoiding the introduction of structural defects at the core–skin interface may yield a significant enhancement of the mechanical properties of carbon fibers.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Catalytic decomposition of methane into hydrogen and high-value carbons: combined experimental and DFT computational study

Thermocatalytic decomposition (TCD) of methane can produce hydrogen and valuable nanocarbon co-products with low to near-zero CO2 emission. In this study, a series of Pd promoted Ni catalysts, prepared with various Ni/Pd ratios on a CNT support, were evaluated for methane TCD performance. Characterization and calculations using density functional theory (DFT) were carried out to elucidate the activity–structure relationship and growth mechanism of carbon nanomaterials. It was found that the methane conversion and stability of the catalysts were highly dependent on the Ni/Pd ratio and reaction temperature. DFT calculations revealed that the diffusion of carbon in the metal sublayer required for CNT growth was more favorable in the Ni–Pd alloy lattice suggesting that the buildup of carbon in the metal alloy sublayer facilitated the formation of CNTs and CNFs. A cyclic reaction–regeneration process for self-sustained TCD was experimentally demonstrated. In each cycle, a portion of the separated CNT product was used to re-synthesize the Ni–Pd/CNT catalyst for use in the next reaction cycle. After five cycles of operation, the CH4 conversion, morphology and crystallinity of the carbon product remained unchanged.

Wang, I-Wen↗
DOE OSTI2021

X-ray Crystal Structure of Thorium Tetrahydroborate, Th(BH 4 ) 4 , and Computational Studies of An(BH 4 ) 4 (An = Th, U)

Here the crystal structure of Th(BH 4 ) 4 is described. Two of the four BH 4 – ions are terminal and tridentate (κ 3 ), whereas the other two bridge between neighboring Th IV centers in a κ 2 ,κ 2 (i.e., bis-bidentate) fashion. Thus, each thorium center is bound to six BH 4 – groups by 14 Th–H bonds. The six boron atoms describe a distorted octahedron in which the κ 3 -BH 4 – ions are mutually cis; the 14 ligating hydrogen atoms define a highly distorted bicapped hexagonal antiprism. The thorium centers are linked into a polymer consisting of interconnected helical chains wound about 4-fold screw axes. The structures of An(BH 4 ) 4 (An = Th, U) were also investigated by DFT. The geometries of [An(BH 4 ) 6 ] 2– , [An3(BH 4 ) 16 ] 4– , and [An 5 (BH 4 ) 26 ] 6– fragments of the polymeric structures were optimized at the B3LYP and/or PBE levels. Most calculated geometries are 14-coordinate and agree with the experimental structures, but isolated [Th(BH 4 ) 6 ] 2– units are predicted to feature 16-coordinate Th IV centers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Turbulent Boundary Layers in Oscillating Flows. Part 1: an Experimental and Computational Study

An experimental-computational study of the behavior of turbulent boundary layers for oscillating air flows over a plane surface with a small favorable mean pressure gradient is described. Experimental studies were conducted for boundary layers generated on the test section wall of a facility that produces a flow with a mean free stream velocity and a superposed nearly-pure sinusoidal component over a wide range of frequency. Flow at a nominal mean free stream velocity of 50 m/s were studied at atmospheric pressure and temperature at selected axial positions over a 2 m test length for frequencies ranging from 4 to 29 Hz. Quantitative experimental results are presented for unsteady velocity profiles and longitudinal turbulence levels obtained from hot wire anemometer measurements at three axial positions. Mean velocity profiles for oscillating flows were found to exhibit only small deviations from corresponding steady flow profiles, while amplitudes and phase relationships exhibited a strong dependence on axial position and frequency. Since sinusoidal flows could be generated over a wide range of frequency, studies at fixed values of reduced frequency at different axial positions were studied. Results show that there is some utility in the use of reduced frequency to correlate unsteady velocity results. The turbulence level u' sub rms was observed to vary essentially sinusoidally around values close to those measured in steady flow. However, the amplitude of oscillation and phase relations for turbulence level were found to be strongly frequency dependent. Numerical predictions were obtained using an unsteady boundary layer computational code and the Cebeci-Smith and Glushko turbulence models. Predicted quantities related to unsteady velocity profiles exhibit fair agreement with experiment when the Cebeci-Smith turbulence model is used.

Cook, W. J.↗
NASA NTRS1999

An Inviscid Computational Study of an X-33 Configuration at Hypersonic Speeds

This report documents the results of a study conducted to compute the inviscid longitudinal aerodynamic characteristics of a simplified X-33 configuration. The major components of the X-33 vehicle, namely the body, the canted fin, the vertical fin, and the body-flap, were simulated in the CFD (Computational Fluid Dynamic) model. The rear-ward facing surfaces at the base including the aerospike engine surfaces were not simulated. The FELISA software package consisting of an unstructured surface and volume grid generator and two inviscid flow solvers was used for this study. Computations were made for Mach 4.96, 6.0, and 10.0 with perfect gas air option, and for Mach 10 with equilibrium air option with flow condition of a typical point on the X-33 flight trajectory. Computations were also made with CF4 gas option at Mach 6.0 to simulate the CF4 tunnel flow condition. An angle of attack range of 12 to 48 deg was covered. The CFD results were compared with available wind tunnel data. Comparison was good at low angles of attack; at higher angles of attack (beyond 25 deg) some differences were found in the pitching moment. These differences progressively increased with increase in angle of attack, and are attributed to the viscous effects. However, the computed results showed the trends exhibited by the wind tunnel data.

Prabhu, Ramadas K.↗
NASA NTRS1988

An experimental and computational study of rotor-vortex interactions

An experimental and computational study has been performed on a close rotor-blade/vortex interaction. Surface pressure data was obtained from a rotor operating close to the tip-vortex from an upstream wing in a wind tunnel. Data was obtained for a wide range of blade-vortex proximities, orientations, and blade-tip Mach numbers (up to the transonic regime). A numerical model of these interactions was constructed using the unsteady, three-dimensional, full-potential rotor code called FPR. The model employed an undistorted full-field representation of the measured vortex. This simple model gave excellent comparisons with the data for a wide range of conditions, including parallel head-on interactions. Computational studies have also been performed on the manner of vortex representation and the influence of vortex-core size.

Caradonna, Francis X.↗
DOE OSTI2026

Experimental and Computational Study of Weld Drop-Through Hydraulic Effects in Multi-Layer Concentric Pipes Servicing Cryogenic Liquid Hydrogen

The Cryogenic Moderator System (CMS) at the Oak Ridge National Laboratory (ORNL)-Spallation Neutron Source (SNS) supplies liquid hydrogen, through vacuum insulated transfer lines to the moderators. The welding process used to make the transfer lines produces weld drop-through, which can constrict the flow of hydrogen and/or cause thermal bridges between adjacent layers. To ensure proper operation of the CMS it is therefore necessary to conduct a flow test to verify the pressure drop caused by the welds. Measurements in as-built piping sections intended to provide liquid hydrogen service to the SNS-CMS system were performed to test the effect of weld penetrations into the fluid flow area focusing on pressure drop effects. The reference test sections were designed using prototypical piping dimensions, materials and expected penetration welds. A numerical study using Computational Fluid Dynamics (CFD) tools in the transfer lines provided a conversion factor from the pressure drop measured in the lines with water to the expected pressure drop using liquid cryogenic hydrogen. The results show evidence of a maximum pressure drop modification in water of 78 KPa in the tested parts, which scales to liquid hydrogen as PHydrogen = 5.2 KPa. The maximum measured equivalent blockage area percentage was found in the as-built TDM transfer line spool 2 with a value of 31%. The measured values obtained in the as-built transfer lines provided accurate values to estimate the expected total pressure drop in the CMS system providing operational limits for the current recirculatory capacity. The effect of the weld drop-through in hydrogen evacuation capacity scenarios was better evaluated as a result of this study.

Dominguez-Ontiveros, Elvis [ORNL] (ORCID:000000018↗
DOE OSTI2021

Unsaturated Sulfur Crown Ethers Can Extract Mercury(II) and Show Promise for Future Copernicium(II) Studies: A Combined Experimental and Computational Study

The unsaturated hexathia-18-crown-6 (UHT18C6) molecule was investigated for the extraction of Hg(II) in HCl and HNO3 media. This extractant can be directly compared to the recently studied saturated hexathia-18-crown-6 (HT18C6). The default conformation of the S lone pairs in UHT18C6 is endodentate, where the pocket of the charge density, according to the crystal structures, is oriented toward the center of the ring, which should allow better extraction for Hg(II) compared to the exodentate HT18C6. Batch study experiments showed that Hg(II) had better extraction at low acid molarity (ca. 99% in HCl and ca. 95% in HNO 3 ), while almost no extraction was observed above 0.4 M HCl and 4 M HNO 3 (<5%). Speciation studies were conducted with the goal of delineating a plausible extraction mechanism. Density functional theory calculations including relativistic effects were carried out on both Hg(II)-encapsulated HT18C6 and UHT18C6 complexes to shed light on the binding strength and the nature of bonding. Our calculations offer insights into the extraction mechanism. In addition to Hg(II), calculations were performed on the hypothetical divalent Cn(II) ion, and showed that HT18C6 and UHT18C6 could extract Cn(II). Finally, the extraction kinetics were explored to assess whether this crown can extract the short-lived Cn(II) species in a future online experiment.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗