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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

The influence of different dispersion methods on the size of the aggregate of CNTs in epoxy resin for the manufacturing of carbon fiber reinforced composites

Different industrial mixing methods and some of their combinations (1) ultrasound; (2) stirring; (3) (4) by roller machine, (5) by gears machine (6) Ultrasound radiation + high stirring were investigated for incorporating Multi walled Carbon nanotubes (MWCNT) into a resin based on an aeronautical epoxy precursor, cured with 4,4′ diamine-dibenzylsulfone (DDS). The effect of different parameters, ultrasound intensity, number of cycles, type of blade, gears speed on the nanofiller dispersion were analyzed. The inclusion of the nanofiller in the resin causes a drastic increase in the viscosity, preventing the homogenization of the resin and a drastic increase in temperature in the zones closest to the ultrasound probe. To overcome these challenges, the application of high speed agitation simultaneously with the application of ultrasonic radiation was used. This allows on the one hand a homogeneous dispersion, on the other hand an improvement of the dissipation of heat generated by ultrasonic radiation. A comprehensive study with parameters like viscosity and temperature was performed. It is necessary a balance between viscosity and temperature. Viscosity must be low enough to facilitate the dispersion and homogenization of the nanofillers, whereas the temperature cannot be too high because of re-agglomerations.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Geometric Optimization of an Electrochemical Purification Cell to Prevent Corrosion in CSP Plants During Operation

When exposed to moisture or oxygen, molten chloride salts produce corrosive impurities which degrade containment alloys. This can significantly decrease the lifetime and increase costs of molten-salt-based systems. To overcome this barrier, we designed and modeled an electrochemical purification cell to remove the corrosive impurity MgOH+. Various reactor architectures, including continuous stirred tank reactors (CSTRs) and plug flow reactors (PFRs) were investigated. Steady-state thermoelectric properties were evaluated using analytical methods, allowing assessment of the effects of structure and design parameters such as flow rate, cell length, and cross-sectional area of molten salt. The results suggest that our design could most effectively increase reliability and decrease costs of molten-chloride-salt-based systems by protecting them during continuous operation using an annular plug flow reactor.

analytical modeling↗
DOE OSTI2011

LATE ORBITAL INSTABILITIES IN THE OUTER PLANETS INDUCED BY INTERACTION WITH A SELF-GRAVITATING PLANETESIMAL DISK

We revisit the issue of the cause of the dynamical instability during the so-called Nice model, which describes the early dynamical evolution of the giant planets. In particular, we address the problem of the interaction of planets with a distant planetesimal disk in the time interval between the dispersal of the proto-solar nebula and the instability. In contrast to previous works, we assume that the inner edge of the planetesimal disk is several AUs beyond the orbit of the outermost planet, so that no close encounters between planets and planetesimals occur. Moreover, we model the disk's viscous stirring, induced by the presence of embedded Pluto-sized objects. The four outer planets are assumed to be initially locked in a multi-resonant state that most likely resulted from a preceding phase of gas-driven migration. We show that viscous stirring leads to an irreversible exchange of energy between a planet and a planetesimal disk even in the absence of close encounters between the planet and disk particles. The process is mainly driven by the most eccentric planet, which is the inner ice giant in the case studied here. In isolation, this would cause this ice giant to migrate inward. However, because it is locked in resonance with Saturn, its eccentricity increases due to adiabatic invariance. During this process, the system crosses many weak secular resonances-many of which can disrupt the mean motion resonance and make the planetary system unstable. We argue that this basic dynamical process would work in many generic multi-resonant systems-forcing a good fraction of them to become unstable. Because the energy exchange proceeds at a very slow pace, the instability manifests itself late, on a timescale consistent with the epoch of the late heavy bombardment ({approx}700 Myr). In the migration mechanism presented here, the instability time is much less sensitive to the properties of the planetesimal disk (particularly the location of its inner edge) than in the classic Nice model mechanism.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

SELF-CONSISTENT SIZE AND VELOCITY DISTRIBUTIONS OF COLLISIONAL CASCADES

The standard theoretical treatment of collisional cascades derives a steady-state size distribution assuming a single constant velocity dispersion for all bodies regardless of size. Here we relax this assumption and solve self-consistently for the bodies' steady-state size and size-dependent velocity distributions. Specifically, we account for viscous stirring, dynamical friction, and collisional damping of the bodies' random velocities in addition to the mass conservation requirement typically applied to find the size distribution in a steady-state cascade. The resulting size distributions are significantly steeper than those derived without velocity evolution. For example, accounting self-consistently for the velocities can change the standard q = 3.5 power-law index of the Dohnanyi differential size spectrum to an index as large as q = 4. Similarly, for bodies held together by their own gravity, the corresponding power-law index range 2.88 < q < 3.14 of Pan and Sari can steepen to values as large as q = 3.26. Our velocity results allow quantitative predictions of the bodies' scale heights as a function of size. Together with our predictions, observations of the scale heights for different-sized bodies for the Kuiper belt, the asteroid belt, and extrasolar debris disks may constrain the mass and number of large bodies stirring the cascade as well as the colliding bodies' internal strengths.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

MIGRATION OF SMALL MOONS IN SATURN's RINGS

The motions of small moons through Saturn's rings provide excellent tests of radial migration models. In theory, torque exchange between these moons and ring particles leads to radial drift. We predict that moons with Hill radii r {sub H} {approx} 2-24 km should migrate through the A ring in 1000 yr. In this size range, moons orbiting in an empty gap or in a full ring eventually migrate at the same rate. Smaller moons or moonlets-such as the propellers-are trapped by diffusion of disk material into corotating orbits, creating inertial drag. Larger moons-such as Pan or Atlas-do not migrate because of their own inertia. Fast migration of 2-24 km moons should eliminate intermediate-size bodies from the A ring and may be responsible for the observed large-radius cutoff of r {sub H} {approx} 1-2 km in the size distribution of the A ring's propeller moonlets. Although the presence of Daphnis (r {sub H} Almost-Equal-To 5 km) inside the Keeler gap challenges this scenario, numerical simulations demonstrate that orbital resonances and stirring by distant, larger moons (e.g., Mimas) may be important factors. For Daphnis, stirring by distant moons seems the most promising mechanism to halt fast migration. Alternatively, Daphnis may be a recent addition to the ring that is settling into a low inclination orbit in {approx}10{sup 3} yr prior to a phase of rapid migration. We provide predictions of observational constraints required to discriminate among possible scenarios for Daphnis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

TIDAL INTERACTION AS THE ORIGIN OF EARLY-TYPE DWARF GALAXIES IN GROUP ENVIRONMENTS

We present a sample of dwarf galaxies that suffer ongoing disruption by the tidal forces of nearby massive galaxies. By analyzing structural and stellar population properties using the archival imaging and spectroscopic data from the Sloan Digital Sky Survey (SDSS), we find that they are likely a ''smoking gun'' example of the formation through tidal stirring of early-type dwarf galaxies (dEs) in the galaxy group environment. The inner cores of these galaxies are fairly intact and the observed light profiles are well fit by the Sérsic functions while the tidally stretched stellar halos are prominent in the outer parts. They are all located within a sky-projected distance of 50 kpc from the centers of the host galaxies and no dwarf galaxies have relative line-of-sight velocities larger than 205 km s{sup –1} to their hosts. We derive the Composite Stellar Population properties of these galaxies by fitting the SDSS optical spectra to a multiple-burst composite stellar population model. We find that these galaxies accumulate a significant fraction of stellar mass within the last 1 Gyr and contain a majority stellar population with an intermediate age of 2 to 4 Gyr. Based on this evidence, we argue that tidal stirring, particularly through the galaxy-galaxy interaction, might have an important role in the formation and evolution of dEs in the group environment where the influence of other gas stripping mechanism might be limited.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Engineering mesoscopic superpositions of superfluid flow

Modeling strongly correlated atoms demonstrates the possibility to prepare quantum superpositions that are robust against experimental imperfections and temperature. Such superpositions of vortex states are formed by adiabatic manipulation of interacting ultracold atoms confined to a one-dimensional ring trapping potential when stirred by a barrier. Here, we discuss the influence of nonideal experimental procedures and finite temperature. Adiabaticity conditions for changing the stirring rate reveal that superpositions of many atoms are most easily accessed in the strongly interacting, Tonks-Girardeau, regime, which is also the most robust at finite temperature. NOON-type superpositions of weakly interacting atoms are most easily created by adiabatically decreasing the interaction strength by means of a Feshbach resonance. The quantum dynamics of small numbers of particles is simulated and the size of the superpositions is calculated based on their ability to make precision measurements. The experimental creation of strongly correlated and NOON-type superpositions with about 100 atoms seems feasible in the near future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Life cycle of superfluid vortices and quantum turbulence in the unitary Fermi gas

The unitary Fermi gas (UFG) offers a unique opportunity to study quantum turbulence both experimentally and theoretically in a strongly interacting fermionic superfluid with the highest vortex line density of any known superfluid. It yields to accurate and controlled experiments and admits the only dynamical microscopic description via time-dependent density-functional theory, apart from dilute bosonic gases, of the crossing and reconnection of superfluid vortex lines conjectured by Feynman [R. P. Feynman, Prog. Low Temp. Phys. 1, 17 (1955)] to be at the origin of quantum turbulence in superfluids at zero temperature. We demonstrate how various vortex configurations can be generated by using well-established experimental techniques: laser stirring and phase imprinting. New imaging techniques demonstrated by Ku et al. [M. J. H. Ku et al., Phys. Rev. Lett. 113, 065301 (2014)] should be able to directly visualize these crossings and reconnections in greater detail than performed so far in liquid helium. Here, we demonstrate the critical role played by the geometry of the trap in the formation and dynamics of a vortex in the UFG and how laser stirring and phase imprint can be used to create vortex tangles with clear signatures of the onset of quantum turbulence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A Multicomponent Blend as a Diesel Fuel Surrogate for Compression Ignition Engine Applications

A mixture of n-dodecane and m-xylene is investigated as a diesel fuel surrogate for compression ignition engine applications. Compared to neat n-dodecane, this binary mixture is more representative of diesel fuel because it contains an alkyl-benzene which represents an important chemical class present in diesel fuels. A detailed multi-component mechanism for n-dodecane and m-xylene was developed by combining a previously developed n-dodecane mechanism with a recently developed mechanism for xylenes. The xylene mechanism is shown to reproduce experimental ignition data from a rapid compression machine and shock tube, speciation data from the jet stirred reactor and flame speed data. This combined mechanism was validated by comparing predictions from the model with experimental data for ignition in shock tubes and for reactivity in a flow reactor. The combined mechanism, consisting of 2885 species and 11754 reactions, was reduced to a skeletal mechanism consisting 163 species and 887 reactions for 3D diesel engine simulations. The mechanism reduction was performed using directed relation graph (DRG) with expert knowledge (DRG-X) and DRG-aided sensitivity analysis (DRGASA) at a fixed fuel composition of 77% of n-dodecane and 23% m-xylene by volume. The sample space for the reduction covered pressure of 1 – 80 bar, equivalence ratio of 0.5 – 2.0, and initial temperature of 700 – 1600 K for ignition. The skeletal mechanism was compared with the detailed mechanism for ignition and flow reactor predictions. Finally, the skeletal mechanism was validated against a spray flame dataset under diesel engine conditions documented on the Engine Combustion Network (ECN) website. These multidimensional simulations were performed using a Representative Interactive Flame (RIF) turbulent combustion model. In conclusion, encouraging results were obtained compared to the experiments with regards to the predictions of ignition delay and lift-off length at different ambient temperatures.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2014

Evaluation of the spline reconstruction technique for PET

Purpose: The spline reconstruction technique (SRT), based on the analytic formula for the inverse Radon transform, has been presented earlier in the literature. In this study, the authors present an improved formulation and numerical implementation of this algorithm and evaluate it in comparison to filtered backprojection (FBP). Methods: The SRT is based on the numerical evaluation of the Hilbert transform of the sinogram via an approximation in terms of “custom made” cubic splines. By restricting reconstruction only within object pixels and by utilizing certain mathematical symmetries, the authors achieve a reconstruction time comparable to that of FBP. The authors have implemented SRT in STIR and have evaluated this technique using simulated data from a clinical positron emission tomography (PET) system, as well as real data obtained from clinical and preclinical PET scanners. For the simulation studies, the authors have simulated sinograms of a point-source and three digital phantoms. Using these sinograms, the authors have created realizations of Poisson noise at five noise levels. In addition to visual comparisons of the reconstructed images, the authors have determined contrast and bias for different regions of the phantoms as a function of noise level. For the real-data studies, sinograms of an{sup 18}F-FDG injected mouse, a NEMA NU 4-2008 image quality phantom, and a Derenzo phantom have been acquired from a commercial PET system. The authors have determined: (a) coefficient of variations (COV) and contrast from the NEMA phantom, (b) contrast for the various sections of the Derenzo phantom, and (c) line profiles for the Derenzo phantom. Furthermore, the authors have acquired sinograms from a whole-body PET scan of an {sup 18}F-FDG injected cancer patient, using the GE Discovery ST PET/CT system. SRT and FBP reconstructions of the thorax have been visually evaluated. Results: The results indicate an improvement in FWHM and FWTM in both simulated and real point-source studies. In all simulated phantoms, the SRT exhibits higher contrast and lower bias than FBP at all noise levels, by increasing the COV in the reconstructed images. Finally, in real studies, whereas the contrast of the cold chambers are similar for both algorithms, the SRT reconstructed images of the NEMA phantom exhibit slightly higher COV values than those of FBP. In the Derenzo phantom, SRT resolves the 2-mm separated holes slightly better than FBP. The small-animal and human reconstructions via SRT exhibit slightly higher resolution and contrast than the FBP reconstructions. Conclusions: The SRT provides images of higher resolution, higher contrast, and lower bias than FBP, by increasing slightly the noise in the reconstructed images. Furthermore, it eliminates streak artifacts outside the object boundary. Unlike other analytic algorithms, the reconstruction time of SRT is comparable with that of FBP. The source code for SRT will become available in a future release of STIR.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

The SRT reconstruction algorithm for semiquantification in PET imaging

Purpose: The spline reconstruction technique (SRT) is a new, fast algorithm based on a novel numerical implementation of an analytic representation of the inverse Radon transform. The mathematical details of this algorithm and comparisons with filtered backprojection were presented earlier in the literature. In this study, the authors present a comparison between SRT and the ordered-subsets expectation–maximization (OSEM) algorithm for determining contrast and semiquantitative indices of {sup 18}F-FDG uptake. Methods: The authors implemented SRT in the software for tomographic image reconstruction (STIR) open-source platform and evaluated this technique using simulated and real sinograms obtained from the GE Discovery ST positron emission tomography/computer tomography scanner. All simulations and reconstructions were performed in STIR. For OSEM, the authors used the clinical protocol of their scanner, namely, 21 subsets and two iterations. The authors also examined images at one, four, six, and ten iterations. For the simulation studies, the authors analyzed an image-quality phantom with cold and hot lesions. Two different versions of the phantom were employed at two different hot-sphere lesion-to-background ratios (LBRs), namely, 2:1 and 4:1. For each noiseless sinogram, 20 Poisson realizations were created at five different noise levels. In addition to making visual comparisons of the reconstructed images, the authors determined contrast and bias as a function of the background image roughness (IR). For the real-data studies, sinograms of an image-quality phantom simulating the human torso were employed. The authors determined contrast and LBR as a function of the background IR. Finally, the authors present plots of contrast as a function of IR after smoothing each reconstructed image with Gaussian filters of six different sizes. Statistical significance was determined by employing the Wilcoxon rank-sum test. Results: In both simulated and real studies, SRT exhibits higher contrast and lower bias than OSEM at the cold lesions. This improvement is achieved at the expense of increasing the noise in the reconstructed images. For the hot lesions, SRT exhibits a small improvement in contrast and LBR over OSEM with 21 subsets and two iterations; however, this improvement is not statistically significant. As the number of iterations increases, the performance of OSEM improves over SRT but again without statistical significance. The curves of contrast and LBR as a function of IR after Gaussian blurring indicate that the advantage of SRT in the cold regions is maintained even after decreasing the noise level by Gaussian blurring. Conclusions: SRT, at the expense of slightly increased noise in the reconstructed images, reconstructs images of higher contrast and lower bias than the clinical protocol of OSEM. This improvement is particularly evident for images involving cold regions. Thus, it appears that SRT should be particularly useful for the quantification of low-count and cold regions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Cu{sub 2}O and CuO Films Produced by Chemical and Anodic Oxidation on the Surface of Copper Foil

The processes underlying the chemical and anodic oxidation of the surface of copper foil have been studied by X-ray diffraction, scanning electron microscopy, and Raman spectroscopy. It has been shown that, in the case of anodic oxidation, at a given process duration (τ) the composition and density of initially forming Cu(OH){sub 2} films depend not only on the current density (j{sub a}) but also on whether or not the electrolyte is stirred. A Cu{sub 2}O film with an optimal, coral-like structure has been produced by the anodic oxidation of copper foil for τ = 10 min at j{sub a} = 5 mA/cm{sup 2} without stirring, followed by the thermal reduction of the Cu(OH){sub 2} in a nitrogen atmosphere for 1 h at 500°C. In the case of the chemical oxidation of the copper foil surface, similar Cu{sub 2}O films with a coral-like structure can also be produced by the thermal reduction of initially forming Cu(OH){sub 2} at 500°C for 1 h.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Tailored Materials for High Efficiency CIDI Engines

The overall goal of the project, Tailored Materials for High Efficiency Compression Ignition Direct Injection (CIDI) Engines, is to enable the implementation of new combustion strategies, such as homogeneous charge compression ignition (HCCI), that have the potential to significantly increase the energy efficiency of current diesel engines and decrease fuel consumption and environmental emissions. These strategies, however, are increasing the demands on conventional engine materials, either from increases in peak cylinder pressure (PCP) or from increases in the temperature of operation. The specific objective of this project is to investigate the application of a new material processing technology, friction stir processing (FSP), to improve the thermal and mechanical properties of engine components. The concept is to modify the surfaces of conventional, low-cost engine materials. The project focused primarily on FSP in aluminum materials that are compositional analogs to the typical piston and head alloys seen in small- to mid-sized CIDI engines. Investigations have been primarily of two types over the duration of this project: (1) FSP of a cast hypoeutectic Al-Si-Mg (A356/357) alloy with no introduction of any new components, and (2) FSP of Al-Cu-Ni alloys (Alloy 339) by physically stirring-in various quantities of carbon nanotubes/nanofibers or carbon fibers. Experimental work to date on aluminum systems has shown significant increases in fatigue lifetime and stress-level performance in aluminum-silicon alloys using friction processing alone, but work to demonstrate the addition of carbon nanotubes and fibers into aluminum substrates has shown mixed results due primarily to the difficulty in achieving porosity-free, homogeneous distributions of the particulate. A limited effort to understand the effects of FSP on steel materials was also undertaken during the course of this project. Processed regions were created in high-strength, low-alloyed steels up to 0.5 in. deep that showed significant grain refinement and homogeneous microstructures favorable to increased fracture toughness and fatigue performance. The final tasks of the project demonstrated that the FSP concept can be applied to a relevant part geometry by fabricating diesel piston crowns with FSP regions applied selectively to the edge of the bowl rim. This area of the piston typically suffers from conditions at high PCP that cause severe thermal fatigue issues. It is expected that, given the data from coupon testing, the durability of pistons modified by FSP will allow much higher fatigue lifetime and potentially also greater resistance to elevated stress-level effects on fatigue.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2014

Morphology of Gas Release in Physical Simulants

This report documents testing activities conducted as part of the Deep Sludge Gas Release Event Project (DSGREP). The testing described in this report focused on evaluating the potential retention and release mechanisms of hydrogen bubbles in underground radioactive waste storage tanks at Hanford. The goal of the testing was to evaluate the rate, extent, and morphology of gas release events in simulant materials. Previous, undocumented scoping tests have evidenced dramatically different gas release behavior from simulants with similar physical properties. Specifically, previous gas release tests have evaluated the extent of release of 30 Pa kaolin and 30 Pa bentonite clay slurries. While both materials are clays and both have equivalent material shear strength using a shear vane, it was found that upon stirring, gas was released immediately and completely from bentonite clay slurry while little if any gas was released from the kaolin slurry. The motivation for the current work is to replicate these tests in a controlled quality test environment and to evaluate the release behavior for another simulant used in DSGREP testing. Three simulant materials were evaluated: 1) a 30 Pa kaolin clay slurry, 2) a 30 Pa bentonite clay slurry, and 3) Rayleigh-Taylor (RT) Simulant (a simulant designed to support DSGREP RT instability testing. Entrained gas was generated in these simulant materials using two methods: 1) application of vacuum over about a 1-minute period to nucleate dissolved gas within the simulant and 2) addition of hydrogen peroxide to generate gas by peroxide decomposition in the simulants over about a 16-hour period. Bubble release was effected by vibrating the test material using an external vibrating table. When testing with hydrogen peroxide, gas release was also accomplished by stirring of the simulant.

Gas release↗
DOE OSTI2015

Cuprous Oxide Scale up: Gram Production via Bulk Synthesis using Classic Solvents at Low Temperatures

Cuprous oxide is a p-type semiconducting material that has been highly researched for its interesting properties. Many small-scale syntheses have exhibited excellent control over size and morphology. As the demand for cuprous oxide grows, the synthesis method need to evolve to facilitate large-scale production. This paper supplies a facile bulk synthesis method for Cu₂O on average, 1-liter reaction volume can produce 1 gram of particles. In order to study the shape and size control mechanisms on such a scale, the reaction volume was diminished to 250 mL producing on average 0.3 grams of nanoparticles per batch. Well-shaped nanoparticles have been synthesized using an aqueous solution of CuCl₂, NaOH, SDS surfactant, and NH₂OH-HCl at mild temperatures. The time allotted between the addition of NaOH and NH₂OH-HCl was determined to be critical for Cu(OH)2 production, an important precursor to the final produce The effects of stirring rates on a large scale was also analyzed during reagent addition and post reagent addition. A morphological change from rhombic dodecahedra to spheres occurred as the stirring speed was increased. The effects of NH₂OH-HCl concentration were also studied to control the etching effects of the final product.

36 MATERIALS SCIENCE↗
DOE OSTI2013

An Experimental and Modeling Study of NO x -CO Formation in High Hydrogen Content (HHC) Fuels Combustion in Gas Turbine Applications

Species concentration measurements specifically those associated with NO x can act as important validation targets for developing kinetic models to predict NO x emissions under syngas as well as natural gas combustion accurately. In this collaborative research effort that included both experimental measurements, model development and simulations a comprehensive kinetic model and a multiphysics computational fluid dynamics platform has been developed and validated against the experimental data available in the literature as well as those acquired under this project. The experimental data provide the necessary NO x and speciation data for conditions relevant to gas turbine operations but are not readily available in the literature. The comprehensive chemical kinetic model consists of CO/H 2 /NO x oxidation with the full implementation of NO x evolution pathways, including thermal, prompt, N 2 O and NNH paths. The experiments conducted included NO x perturbed oxidation of natural gas at elevated pressure in laminar flow reactor and syngas/air combustion in a McKenna Burner – Flow Tube setup. A wide range of equivalence ratio, operating pressure as well as H 2 /CO ratio (for syngas only) was investigated. Temperature and NO x concentrations were measured in the flame and post-combustion zone. Experiments were also conducted for seeded syngas where trace hydrocarbon was introduced. The proposed model has been extensively tested. Predictions from the model are compared against multiple experimental datasets over a wide range of venues and operating conditions. The experimental venues include shock tube, plug flow reactor, and stirred reactor experiments that cover pressures from 1 to 100 bar and equivalence ratios from 0.5 to 1.5. In general, the overall model predictions are in good agreement with global combustion targets, such as ignition delay time, as well as with more detailed measurements from flow reactors and stirred reactors. Simulations are conducted for a wide range of reacting mixtures (H 2 /O 2 /N 2 , CO/H 2 /O 2 and CO/H 2 O/O 2 /N 2 ) with initial NO and NO 2 perturbations to consider exhaust gas recirculation (EGR) conditions.

08 HYDROGEN↗
DOE OSTI2020

TChem v2.0 - A Software Toolkit for the Analysis of Complex Kinetic Models

TChem is an open source software library for solving complex computational chemistry problems and analyzing detailed chemical kinetic models. The software provides support for: complex kinetic models for gas-phase and surface chemistry; thermodynamic properties based on NASA polynomials; species production/consumption rates; stable time integrator for solving stiff time ordinary differential equations; and, reactor models such as homogenous gas-phase ignition (with analytical Jacobian matrices), continuously stirred tank reactor, plug-flow reactor. This toolkit builds upon earlier versions that were written in C and featured tools for gas-phase chemistry only. The current version of the software was completely refactored in C++, uses an object-oriented programming model, and adopts Kokkos as its portability layer to make it ready for the next generation computing architectures i.e., multi/many core computing platforms with GPU accelerators. We have expanded the range of kinetic models to include surface chemistry and have added examples pertaining to Continuously Stirred Tank Reactors (CSTR) and Plug Flow Reactor (PFR) models to complement the homogenous ignition examples present in the earlier versions. To exploit the massive parallelism available from modern computing platforms, the current software interface is designed to evaluate samples in parallel, which enables large scale parametric studies, e.g. for sensitivity analysis and model calibration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Report on Thermal Cycling Testing and Bimaterial Weld Development for a Passively Actuated Materials Surveillance Test Article

This report describes the continuation and conclusion of a thermal cycling test program designed to evaluate a family of passively actuated material surveillance test articles. Additionally, the report details a preliminary study of bimetallic welding between 316 stainless steel and TZM (tungsten-zirconium-molybdenum) alloy. The test program was ultimately successful in demonstrating the basic viability of the passively actuated test article concept as well as specifically validating the procedures developed to size specimens to mimic the mechanical response of operating components. The report discusses and summarizes the results of the complete test program which tested samples for more than 1,000 controlled thermal cycles. The weld development program included both stir friction and electron beam joining. The stir friction welding was ultimately successful, while the electron beam welding would require additional development. Ultimately, these test programs pave the way for implementing a materials surveillance program in future molten salt reactors (MSRs). The report conclusions outline a plan for transforming the research and developed described here into a definite set of practices and procedures for a surveillance program at a future operating reactor.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗