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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Mechanistic Studies of the Oxidation of Cyclohexene to 2-Cyclohexen-1-one over ALD Prepared Titania Supported Vanadia

Selective oxidation of cyclohexene to 2-cyclohexen-1-one over titania supported vanadia (VO x /TiO 2 ) has been studied using temperature dependent in-situ FTIR spectroscopy in both the presence and absence of oxygen. The VO x /TiO 2 samples were prepared using one atomic layer deposition (ALD) cycle and characterized by Raman spectroscopy. In-situ FTIR data for the oxidation of cyclohexene and perdeuterocyclohexene allow for the formulation of a molecular level reaction mechanism, which is initiated by the transfer of an allyl hydrogen. Oxidation of perdeuterocyclohexene provides a direct probe of the formation of OD and HDO moieties that support the involvement of specific steps in the proposed mechanism. The presence of gas phase oxygen does not lead to a change in the products versus anaerobic conditions. However, gas phase oxygen is significantly incorporated in the CO 2 over-oxidation product above ~250 °C. Data were also obtained with cyclohexene epoxide as the reactant in an effort to determine whether there is a parallel reaction pathway, which is initiated by C=C activation in cyclohexene, that involves cyclohexene epoxide as an intermediate. Furthermore, though a minor pathway involving a cyclohexene epoxide intermediate cannot be ruled out, these data demonstrate that, under experimental conditions, the dominant pathway from cyclohexene to cyclohexene-1-one is initiated by an allyl-H activation step and does not involve an epoxide intermediate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Adoption of a token-based authentication model for the CMS Submission Infrastructure

The CMS Submission Infrastructure (SI) is the main computing resource provisioning system for CMS workloads. A number of HTCondor pools are employed to manage this infrastructure, which aggregates geographically distributed resources from the WLCG and other providers. Historically, the model of authentication among the diverse components of this infrastructure has relied on the Grid Security Infrastructure (GSI), based on identities and X509 certificates. In contrast, commonly used modern authentication standards are based on capabilities and tokens. The WLCG has identified this trend and aims at a transparent replacement of GSI for all its workload management, data transfer and storage access operations, to be completed during the current LHC Run 3. As part of this effort, and within the context of CMS computing, the Submission Infrastructure group is in the process of phasing out the GSI part of its authentication layers, in favor of IDTokens and Scitokens. The use of tokens is already well integrated into the HTCondor Software Suite, which has allowed us to fully migrate the authentication between internal components of SI. Additionally, recent versions of the HTCondor-CE support tokens as well, enabling CMS resource requests to Grid sites employing this CE technology to be granted by means of token exchange. After a rollout campaign to sites, successfully completed by the third quarter of 2022, the totality of HTCondor CEs in use by CMS are already receiving Scitoken-based pilot jobs. On the ARC CE side, a parallel campaign was launched to foster the adoption of the REST interface at CMS sites (required to enable token-based job submission via HTCondor-G), which is nearing completion as well. In this contribution, the newly adopted authentication model will be described. We will then report on the migration status and final steps towards complete GSI phase out in the CMS SI.

Pérez-Calero Yzquierdo, Antonio↗
DOE OSTI2026

Reduced instability growth and improved radiation trapping with optimized shock timing in double-shell inertial confinement fusion capsules

The double shell is a volume-burn inertial confinement fusion concept consisting of two concentric shells: a low-Z outer shell that collides with and transfers momentum to a high-Z inner shell which compresses and heats the thermonuclear fuel. The increased number of capsule interfaces and severe hydrodynamic instability of the high-density pusher during its acceleration phase provide challenges to the success of the double shell. Two-dimensional radiation-hydrodynamics simulations predict the hydrodynamic instability growth on the outer surface of the pusher can be greatly reduced through appropriate timing of two shocks that cross this interface. One of these shocks, unique to multi-shell designs, arises from radiation-driven ablation of the inner shell ahead of the main shock, the second shock of concern. The shock timing is optimized by increasing the thickness of a low-Z tamper layer exterior to the pusher, resulting in only minimal changes to the implosion timing. Reducing the instability growth on the outer surface of the high-Z pusher can dramatically decrease the modulations that feedthrough to the pusher inner surface, improving the efficacy of radiation trapping in the thermonuclear fuel and increasing the predicted thermonuclear yield by ≳20×.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Design and demonstration of a distributed-coupling linear accelerator structure

We present a topology for linear accelerators (linacs) in which the power is distributed to the cavities through a waveguide with periodic apertures that guarantees the correct phases and amplitudes along the structure length. Unlike conventional traveling and standing-wave linacs, the presented topology allows the cavity shapes to be designed without the constraints applied to the coupling between cells to transfer power from one cell to the next. Therefore, the topology permits more degrees of freedom for the optimization of individual cavity shapes in comparison with conventional linacs. The cavity shapes can be optimized for power consumption and efficiency, and/or the manipulation of the surface fields for high gradient operation. This topology also provides a possibility for low-temperature manufacturing techniques that prevent the annealing of the material during typical brazing processes; hence, the material could retain its original properties such as hardness. We present a design and an experimental demonstration of this linac.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Theoretical Review of the MFIX Fluid and Two-Fluid Models

MFIX (Multiphase Flow with Interphase eXchanges) is a general purpose code that can be used for describing the hydrodynamics, chemical reactions, and heat transfer of dense or dilute multiphase fluid flows. MFIX calculations give detailed information on pressure, temperature, composition, and velocity distributions in the defined system. This report provides an overview of MFIX’s expressions for single phase flow and continuous dispersed multiphase flow (i.e., the two-fluid model). In addition to the two fluid model (MFIX-TFM), MFIX contains a discrete element model (MFIX-DEM) and a multi-phase particle in cell model (MFIX-PIC) that are not reviewed within this document.

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

The encasulation effect on thermal performance of micro-encapsulated phase change materials during energy absorption

Understanding the performance of the thermal storage materials is required to successfully meet the needs of next generation concentrating solar power projects. This study focuses on the thermal characteristics of the micro-encapsulated phase change material (MEPCM) with metallic core under high temperature. A numerical model was developed and verified to study the transient heat absorption process of MEPCMs made of tin, aluminum and copper core. Convective heat transfer rate, total energy absorption and volumetric energy density were presented. The effect of encapsulation on theses variables was analyzed under various boundary and initial conditions. Its impact on characteristic time variables was discussed. The method presented can be adopted to analyzing both manufacturing and application processes for MEPCMs of various compositions, during which melting and solidification happen. Given certain operating conditions, the results from the model can be referenced to obtain optimal thermal performance of these materials.

Benner, Jingru↗
DOE OSTI2022

Thermal energy storage composites with preformed expanded graphite matrix and paraffin wax for long-term cycling stability and tailored thermal properties

Harvesting solar energy, preventing hot spots in electronics, transport of temperature-sensitive materials, and capture and repurposing of thermal energy require a latent heat thermal energy storage (TES) system to store/discharge heat repeatedly. For the practical application of phase change material (PCM) composites within TES systems, reliable thermal performance throughout its operational lifetime is essential. Nevertheless, the reliability of thermal conductivity in multi-phase composites over relevant numbers (>10 3 ) of melt/freeze cycles has barely been studied, particularly for composites containing fillers for thermal conductivity enhancement. Here, we introduce a preform-type expanded graphite (EG)/paraffin wax composite possessing highly robust heat transfer and storage properties even after 10,000 melt/freeze cycles. To achieve such excellent reliability, comparative studies on the combined influence of fabrication process, particle size, EG vol%, binder amount, and compaction on both magnitude and robustness of thermal conductivity were undertaken. Our parametric study has yielded a trade-off between thermal conductivity and latent heat. Based on our modeling, 20 vol% EG approaches the case where all EG particles are well-connected thermally while 10 vol% EG is close to loosely connected fillers in the matrix. Thermal conductivity of our paraffin composites containing 20 vol% EG (25.1 W·m -1 ·K -1 ) is highest among other EG/paraffin composites without aligned EG in the literature. After 10,000 thermal cycling, negligible conductivity fading was observed for the 10 vol% EG composite, while reduction in latent heat remained within 10% for all 10, 14, 17 and 20 vol% EG samples. Here we anticipate this work provides insight on suitable recipe for desirable magnitude and robustness of thermal conductivity of EG/paraffin composites.

25 ENERGY STORAGE↗
DOE OSTI2021

Nanocomposites Based on Coil-Comb Diblock Copolymers

The polymer chain architecture is an important factor determining the phase behavior of nanoparticle (NP) assembly in polymer matrices. Block copolymers (BCPs) containing a random copolymer (RCP) block present a convenient variation on traditional BCPs to tune the interaction parameters between the polymer blocks and the nanofillers as well as to evaluate the effect of the chain architecture on the NP arrangements within BCP microdomains. Here, we synthesized BCPs with a coil polystyrene (PS) block and a comb RCP block through reversible addition-fragmentation chain transfer polymerization. The RCP block consists of methyl- and lauryl acrylates, the latter of which confers a long-chain alkyl moiety to favorably interact with alkyl-passivated NPs. BCPs showing lamellar, cylindrical, and mixed morphologies were obtained by varying the volume fractions of the RCP block (f RCP ). In comparison to coil-coil BCP, the coil-comb BCPs show highly asymmetric phase behavior with respect to fRCP, where lamellar morphologies were observed at fRCP from 0.31 to 0.51. NPs in the size of 4-5 nm were successfully incorporated in the RCP block of the BCPs with periodicities of 30-60 nm. An order-to-order phase transition from lamellae to PS cylinders was observed after the addition of only 1-2 vol % 5 nm NPs into the BCP with a periodicity of 25 nm and f RCP of 0.51. Self-consistent field theory-density functional theory simulations qualitatively described the observed morphologies and phase transitions in the nanocomposites. Here, the current study presents a platform to fabricate nanocomposites with NP assemblies in coil-comb BCPs that contain a random copolymer block and provides insight into how polymer chain architectures can affect the phase behavior of BCPs and nanocomposites.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Instantaneous difference frequency locking observed during toroidicity-induced Alfvén eigenmode coupling in the DIII-D tokamak

In magnetic confinement fusion, toroidicity-induced Alfvén eigenmodes (TAEs) are well-studied, weakly stable solutions of the linearized ideal magnetohydrodynamic equations. Driven unstable by suprathermal populations of energetic particles, TAE pose a key vulnerability to the confinement of high-energy alpha particles generated by fusion reactions. Hence, it is paramount to understand TAE dynamics if a working reactor is to be realized. In this work, we detect and characterize signatures of nonstationary nonlinear coupling between TAE using a novel, time-resolved bispectral analysis; results are supported by analytic signal of band-passed data. Crucially, a stationary phase relationship between two TAE and a nascent low frequency fluctuation is observed precisely when the triple product of magnetic fluctuation amplitudes is enhanced. Local mode number and frequency spectrum, gleaned from beam-emission spectroscopy, corroborates simultaneous satisfaction of nonlinear matching conditions, and provides a tool to identify theorized pathways of energy transfer, e.g. TAE parametric instability.

bispectral analysis↗
DOE OSTI2025

Lepton flavor asymmetries: from the early Universe to BBN

Large primordial lepton flavor asymmetries with almost vanishing total baryon-minus-lepton number can evade the usual BBN and CMB constraints if neutrino oscillations lead to perfect flavor equilibration. Solving the momentum averaged quantum kinetic equations (QKEs) describing neutrino oscillations and interactions, we perform the first systematic investigation of this scenario, uncovering a rich flavor structure in stark contradiction to the assumption of simple flavor equilibration. We find (i) a particular direction in flavor space, ∆ne ≃ – 2/3 (– 1)∆n μ for normal (inverted) neutrino mass hierarchy, in which the flavor equilibration is efficient and primordial asymmetries are essentially unconstrained, (ii) a minimal washout factor, ∆$n_{e}^{2}$| BBN ≤ 0.03 (0.016) ∑ α ∆$n_{α}^{2}$| ini yielding a conservative estimate for the allowed primordial asymmetries in a generic flavor direction, and (iii) particularly strong or weak washout if one of the initial flavor asymmetries vanishes due to non-adiabatic muon- or electron-driven MSW transitions. These results open up the possibility of a first-order QCD phase transition facilitated by large lepton asymmetries as well as baryogenesis from large and compensated ∆n e = ∆n μ asymmetries. Our systematic approach of deriving momentum averaged QKEs includes collision terms beyond the damping approximation, energy transfer between the neutrino and electron-photon plasma, and provides a fast and reliable way to investigate the impact of primordial lepton asymmetries at the time of BBN. We publicly release the Mathematica code COFLASY-M on https://github.com/mariofnavarro/COFLASY which solves the QKEs numerically.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Crystallographic orientation-dependent strain hardening in a precipitation-strengthened Al-Cu alloy

While the strengthening of Al-Cu alloys due to precipitation has been extensively studied, the effect of crystallographic orientation of the matrix and precipitates, as well as precipitate morphology, on the strain hardening behavior is not well understood. In this paper, we investigate this effect with in situ neutron diffraction during deformation of an Al-Cu alloy (206) after multiple aging treatments. Precipitate-dislocation interactions were found to change from precipitate shearing for microstructures predominantly containing GPI and θ" precipitates to Orowan looping for microstructures with primarily θ' and θ precipitates. Notably, significant anisotropy in strain hardening behavior was observed when θ' precipitates were present, which was attributed to crystallographic orientation dependent load transfer from the Al matrix to the θ' precipitates. The anisotropic load transfer is hypothesized to be caused by the extent of rotation of high aspect-ratio θ' precipitates, owing to dislocations looping around them during plastic deformation of the matrix. Predictions from an analytical model describing the anisotropic magnitude of load transfer from precipitate rotation agree well with experimental results, successfully validating the precipitate rotation hypothesis and explaining the anisotropic strain hardening behavior. This model allows for the prediction of stresses separately in the precipitate and matrix phases as a function of crystallographic orientation, only given the bulk mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Coupled Cluster Study of the Interactions of AnO 2 , AnO 2 + , and AnO 2 2+ (An = U, Np) with N 2 and CO

We report thermochemical and spectroscopic properties for actinyl complexes involving UO 2 2+/1+/0 and NpO 2 2+/1+/0 with N 2 and CO, together with the UO 2 -O 2 , UO 2 + -O 2 , and UO 2 + -NO complexes, have been studied for the first time using an accurate composite coupled cluster approach. Two general bonding motifs were investigated, end-on (η 1 ) and side-on (η 2 ) relative to the metal center of the actinyls. For end-on CO complexes, both C-coordinated (An-C) and O-coordinated (An-O) structures were examined, with the former always being lower in energy. All of the η 1 complexes were calculated to be stable, with dissociation energies ranging from 2 to 36 kcal/mol, except for that of UO 2 + -O 2 (the η 1 orientation for UO 2 + -NO was not amenable to single reference coupled cluster). In agreement with a previous study, the η 2 structure for UO 2 + -O 2 was calculated to be relatively strongly bound, by 22.3 kcal/mol in this work. The closely related NO complex, however, had a calculated dissociation energy of just 4.0 kcal/mol. The binding energy of O 2 to neutral UO 2 in a η 2 orientation was calculated to be very strong, 75.4 kcal/mol, and strongly resembled a UO 2 + (O 2 – ) complex at equilibrium. The N–N and C–O bonds were found to be somewhat activated for all the side-on (η 2 ) neutral An(IV) complexes, with stretching frequencies of N 2 or CO being red-shifted by as much as 480 cm –1 with a 0.06 Å bond length elongation. Dissociation energies for the η 1 complexes are strongly correlated with the extent of electron transfer from ligand to actinyl. The nature of bonding in the actinyl complexes is examined using natural resonance theory (NRT). The correlation between bonding motif and small molecule activation is in agreement with experiments in condensed phases.

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

Aqueous-soluble bipyridine cobalt($\tiny{II}$/$\tiny{III}$) complexes act as direct redox mediators in photosystem I-based biophotovoltaic devices

Sustainable energy production is critical for meeting growing worldwide energy demands. Due to its stability and reduction potential, photosystem I (PSI) is attractive as the photosensitizer in biophotovoltaic devices. Herein, we characterize aqueous and organic solvent soluble synthetic bipyridine-based cobalt complexes as redox mediators for PSI-based biophotovoltaics applications. Cobalt-based complexes are not destructive to protein and have appropriate midpoint potentials for electron donation to PSI. We report on PSI stability in organic solvents commonly used in biophotovoltaics. We also show the effects of a mixed organic solvent phase on PSI reduction kinetics, slowing reduction rates approximately 8–38 fold as compared to fully aqueous systems, with implications for dye regeneration rates in PSI-based biophotovoltaics. Further, we show evidence of direct electron transfer from cobalt complexes to PSI. Finally, we report on photocurrent generation from Co mediator-PSI biophotovoltaic devices. Taken together, we discuss the development of novel Co complexes and our ability to fine-tune their characteristics via functional groups and counteranion choice to drive interaction with a biological electron acceptor on multiple levels from redox midpoints, spectral overlap, and solvent requirements, among others. This work suggests that fine-tuning of redox active species for interaction with a biological partner is possible for the creation and improvement of low cost, carbon-neutral energy production in the future.

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

UV-induced dissociation of CH 2 BrI probed by intense femtosecond XUV pulses

The ultraviolet (UV)-induced dissociation and photofragmentation of gas-phase CH 2 BrI molecules induced by intense femtosecond extreme ultraviolet (XUV) pulses at three different photon energies are studied by multi-mass ion imaging. Using a UV-pump–XUV-probe scheme, charge transfer between highly charged iodine ions and neutral CH 2 Br radicals produced by C–I bond cleavage is investigated. In earlier charge-transfer studies, the center of mass of the molecules was located along the axis of the bond cleaved by the pump pulse. In the present case of CH 2 BrI, this is not the case, thus inducing a rotation of the fragment. We discuss the influence of the rotation on the charge transfer process using a classical over-the-barrier model. Our modeling suggests that, despite the fact that the dissociation is slower due to the rotational excitation, the critical interatomic distance for charge transfer is reached faster. Furthermore, we suggest that charge transfer during molecular fragmentation may be modulated in a complex way.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Energy storage in magnetic textures driven by vorticity flow

Here, an experimentally feasible energy-storage concept is formulated based on vorticity (hydro)dynamics within an easy-plane insulating magnet. The free energy associated with the magnetic winding texture is built up in a circular easy-plane magnetic structure by injecting a vorticity flow in the radial direction. The latter is accomplished by electrically induced spin-transfer torque, which pumps energy into the magnetic system in proportion to the vortex flux. The resultant magnetic metastable state with a finite winding number can be maintained indefinitely because the process of its relaxation via phase slips is exponentially suppressed when the temperature is brought well below the Curie temperature. We characterize the vorticity-current interaction underlying the energy-loading mechanism through its contribution to the effective electric inductance in the rf response. Our proposal may open an avenue for naturally powering spintronic circuits and nontraditional magnet-based neuromorphic networks.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High operating temperature heat transfer fluids for solar thermal power generation. Final report

This is the final technical report for the DOE MURI project on developing high-operating temperature heat transfer fluids for solar thermal power generation. This project aimed to evaluate liquid metals as a heat-transport fluid and potential energy storage medium for concentrated solar powered (CSP) systems. The project consisted of five phases, starting with fluid selection and screen and ending with potential CSP integration. The initial fluid selection arrived at heavy liquid metals as candidate fluids such as lead bismuth eutectic (LBE) as the prime liquid-alloy candidate to be studied, given the conditions above. Fifty-seven liquid compositions were initially identified with liquidus temperatures lower than 200°C, composed of elements that provide no driving force to the reduction of Cr 2 O 3 or Al 2 O 3 passivation layers in pipe material which is required for corrosion prevention. LBE was identified as the primary candidate fluid after these compositions were compared against computational thermodynamic modeling to screen all of the selected systems that would be compatible with our design objectives. Twenty-eight of these compositions were also investigated with the rapid characterization methods; the accuracies of the liquidus temperature and the specific heats predicted by the computations were better than 3 percent and 9 percent, respectively. We conducted numerus corrosion tests of various Fe-Cr-Al based steels in LBE and its variants at temperate as high as 800°C. It was found that minor additions to the liquid did not provide sufficient corrosion protection to warrant their use in real applications. Furthermore, we investigated the detailed mechanism of corrosion between heavy liquid metal and the pipe material at these very high temperatures. A liquid metal loop was constructed to operate at these high temperatures. The loop construction and operation lead to valuable lessons learned that will be needed for industrial scale loops. Furthermore, we learned that electromagnetic pumps at these extreme temperatures will have to be reengineered and redesigned to be used for CSP applications.

14 SOLAR ENERGY↗
DOE OSTI2021

Two Dimensional Topology Optimization of Heat Exchangers with the Density and Level-Set Methods

We design heat exchangers using two topology optimization approaches: the density, i.e. volume fraction and level set methods. Our goal is to maximize the heat exchange between two fluids in separate channels while constraining the pressure drop across each channel. The heat exchanger is modeled with a coupled thermal-flow formulation. The flow is governed by an isothermal and incompressible Stokes-Brinkman equation and the heat transfer is governed by a convection-diffusion equation with high Peclet number. We solve one set of Stokes-Brinkman equations per fluid. Each Brinkman term in the flow equation serves to model the other phase as a solid, thereby preventing mixing. We first represent the solid and fluid phases using a volume fraction variable and apply a SIMP-like penalization in the Brinkman term to drive the optimization to a discrete design. The cost and constraint function derivatives are automatically calculated with the library pyadjoint and the optimization is performed by the Method of Moving Asymptotes. In a second optimization formulation, we use the level set approach to define the interface that separates the two fluids. Pyadjoint calculates the shape derivatives of the cost and constraint functions and the Hamilton-Jacobi advects the interface, allowing for topological changes. We present results in two dimensions and discuss the advantages and disadvantages of each approach.

42 ENGINEERING↗
DOE OSTI2021

Compositionally graded Ga 1-x In x P buffers grown by static and dynamic hydride vapor phase epitaxy at rates up to 1 μm/min

Here, we demonstrate Ga 1-x In x P compositionally graded buffers (CGBs) grown on GaAs with lattice constants between GaAs and InP by hydride vapor phase epitaxy (HVPE). Growth rates were up to ~1 μm/min and threading dislocation density (TDD) was as low as 1.0 x 10 6 cm -2 . We studied the effect of substrate offcut direction, growth rate, and strain grading rate on CGB defect structure. We compared the effect of a “dynamic grading” style, which creates compositional interfaces via mechanical transfer of a substrate between two growth chambers, vs. “static grading” where the CGB grows in a single chamber. Dynamic grading yielded smoother grades with higher relaxation, but TDD was not significantly different between the two styles. Substrate offcut direction was the most important factor for obtaining CGBs with low defect density. (001) substrates offcut towards (111)B yielded smoother CGBs with lower TDD compared to CGBs grown on substrates offcut towards (111)A. Transmission electron microscopy of static and dynamic CGBs grown on A and B-offcuts only found evidence of phase separation in a static A-offcut CGB, indicating that the B offcut limits phase separation, which in turn keeps TDD low. Reduced growth rate led to the appearance CuPt-type atomic ordering, which affected the distribution of dislocations on the active glide planes but did not alter TDD. Higher growth rates led to smoother CGBs and did not appreciably increase TDD as otherwise predicted by steady-state models of plastic relaxation. These results show HVPE’s promise for lattice-mismatched applications and low-c ost InP virtual substrates on GaAs

36 MATERIALS SCIENCE↗