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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Measurements of the Beam Longitudinal Properties in the Fermilab Linac

The Fermilab Linac delivers 400MeV, 25mA H− beam. The longitudinal bunch parameters are reconstructed using a Bunch Shape Monitor (BSM) installed in the middle of the Linac. For that, the bunch length is measured as a function of the phase of an upstream cavity and fitted to simulations. The cavity gradient and its phase with respect to the beam are recovered from readings of Beam Position Monitors (BPMs). Since the cavity provides a significant transverse defocusing, the BSM measurements are correlated with transverse beam size measurements by a wire scanner (WS). Simulations connect these three types of measurements, allowing to deduce the longitudinal emittance and Courant-Snyder parameters.

Sharankova, Ralitsa Valentinova [Fermilab] (ORCID:↗
DOE OSTI2019

Adsorbents and adsorption models for capture of Kr and Xe gas mixtures in fixed-bed columns

Off-gases produced during the reprocessing of used nuclear fuel (UNF) include 129-I 2 , 3-HHO, 14-CO 2 , 85-Kr, and 135-Xe, which are volatilized out into the off-gas. In order to meet regulatory requirements for reprocessing plant emissions, these gases must be captured and removed from the o?-gas stream prior to o?-gas emission. Of particular interest are the noble gases, Kr and Xe, which can be fairly difficult to remove from the off-gas due to their low chemical reactivity. Thus, this work is focused on utilizing engineered adsorbents, AgZ-PAN and HZ-PAN, to capture Kr and Xe from a mixed-gas stream at relatively low temperatures (191–295 K) and various flow rates (50–2000 mL/min). Isothermal data for Kr and Xe on each adsorbent are analyzed to produce the Langmuir parameters needed to model the mixture adsorption capacities at relevant temperatures using the Extended Langmuir model. Those parameters are then incorporated into a fixed-bed adsorption model developed in this work using the Mulitphysics Object-Oriented Simulation Environment (MOOSE). That model is used to simulate breakthrough times for Kr and Xe in packed columns of AgZ-PAN and HZ-PAN, ranging in length from 6 to 20 in., at relevant temperatures and flow rates. Breakthrough times varied from nearly instantaneous for Kr in AgZ-PAN to 30 h for Xe in HZ-PAN. After the developed model was validated by comparisons with experimental break-through data, the model framework was used to simulate the performance of multiple fixed-bed columns connected in series.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Embarras de richesses – It is not good to be too anomalous: Accurate structure of selenourea, a chiral crystal of planar molecules

Selenourea, SeC(NH 2 ) 2 , recently found an application as a derivatization reagent providing a significant anomalous diffraction signal used for phasing macromolecular crystal structures. The crystal structure of selenourea itself was solved about 50 years ago, from data recorded on films and evaluated by eye and refined to R = 0.15 with errors of bond lengths and angles about 0.1 Å and 6°. In the current work this structure is re-evaluated on the basis of synchrotron data and refined to R1 = 0.021 with bond and angle errors about 0.007 Å and 0.5°. The nine planar molecules of selenourea pack either in the P3 1 or in the P3 2 unit cell. All unique molecules are connected by a complex network of Se•••H-N hydrogen bonds and Se•••Se contacts. The packing of selenourea molecules is highly pseudosymmetric, approximating either of the P3 1(2) 12, R3, and R32 space groups. Because the overwhelming majority of diffracted X-ray intensity originates form the anomalously scattering selenium atoms, the measurable anomalous Bijvoet differences are diminished and it was not possible to solve this crystal structure based on the anomalous signal alone.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Modular, thermal bus-to-radiator integral heat exchanger design for Space Station Freedom

The baseline concept is introduced for the 'integral heat exchanger' (IHX) which is the interface of the two-phase thermal bus with the heat-rejecting radiator panels. A direct bus-to-radiator heat-pipe integral connection replaces the present interface hardware to reduce the weight and complexity of the heat-exchange mechanism. The IHX is presented in detail and compared to the baseline system assuming certain values for heat rejection, mass per unit width, condenser capacity, contact conductance, and assembly mass. The spreadsheet comparison can be used to examine a variety of parameters such as radiator length and configuration. The IHX is shown to permit the reduction of panel size and system mass in response to better conductance and packaging efficiency. The IHX is found to be a suitable heat-rejection system for the Space Station Freedom because it uses present technology and eliminates the interface mechanisms.

Chambliss, Joe↗
NASA NTRS1993

Analytical description of the breakup of liquid jets in air

A viscous or inviscid cylindrical jet with surface tension in a vacuum tends to pinch due to the mechanism of capillary instability. Similarity solutions are constructed which describe this phenomenon as a critical time is encountered, for two physically distinct cases: inviscid jets governed by the Euler equations and highly viscous jets governed by the Stokes equations. In both cases the only assumption imposed is that at the time of pinching the jet shape has a radial length scale which is smaller than the axial length scale. For the inviscid case, we show that our solution corresponds exactly to one member of the one-parameter family of solutions obtained from slender jet theories and the shape of the jet is locally concave at breakup. For highly viscous jets our theory predicts local shapes which are monotonic increasing or decreasing indicating the formation of a mother drop connected to the jet by a thin fluid tube. This qualitative behavior is in complete agreement with both direct numerical simulations and experimental observations.

Papageorgiou, Demetrios T.↗
DOE OSTI2018

Observation of Anisotropic Charge Density Wave in Layered 1T-TiSe 2

Material systems containing charge density waves (CDWs) are ideal for studying structural symmetry breaking induced by electron modulation that would give rise to unconventional macroscopic phenomena such as high-T c superconductivity and colossal magnetoresistance. Layered 1T-TiSe 2 has attracted particular research interests given its rich phase diagram consisting of commensurate and incommensurate CDWs, as well as superconductivity. These phases can be tuned by temperature, pressure, electric field, or intercalation. Moreover, superconductivity is found to be strongly connected to the formation of CDW domain walls. Here, we conduct a full-scale study on 1T-TiSe 2 using an integration of techniques to investigate, at cryogenic temperatures, the real space, reciprocal space, and energy space properties. Our results show that the CDW forms three- dimensional cylinder shape domain, with different in-plane and out-of-plane coherence lengths. First principles density functional theory (DFT) calculations are integrated to explore the electronic feature of CDW in 1T-TiSe 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations

The nature of chemical bonding of molybdenum in high level nuclear waste glasses has been elucidated by ab initio molecular dynamics simulations. Two compositions, (SiO2)57.5 – (B2O3)10 – (Na2O)15 – (CaO)15 – (MoO3)2.5 and (SiO2)57.3 – (B2O3)20 – (Na2O)6.8 – (Li2O)13.4 – (MoO3)2.5 , were considered in order to investigate the effect of ionic and covalent components on the glass structure and the formation of the crystallisation precursors (Na2MoO4 and CaMoO4). The coordination environments of Mo cations and the corresponding bond lengths calculated from our model are in excellent agreement with experimental observations. The analysis of the first coordination shell reveals two different types of molybdenum host matrix bonds in the lithium sodium borosilicate glass. Based on the structural data and the bond valence model, we demonstrate that the Mo cation can be found in a redox state and the molybdate tetrahedron can be connected with the borosilicate network in a way that inhibits the formation of crystalline molybdates. These results significantly extend our understanding of bonding in Mo-containing nuclear waste glasses and demonstrate that tailoring the glass composition to specific heavy metal constituents can facilitate incorporation of heavy metals at high concentrations. K.K. was supported through the Impact Studentship scheme at UCL co-funded by the IHI Corporation and UCL. P.V.S. thanks the Royal Society, which supported preliminary work on this project, and the Laboratory Directed Research and Development program at PNNL, a multiprogram national laboratory operated by Battelle for the U.S. Department of Energy. Via our membership of the UK's HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work used the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk).

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

Large-Eddy Simulation of Laser-Ignited Direct Injection Gasoline Spray for Emission Control

Large-Eddy Simulations (LES) of a gasoline spray, where the mixture was ignited rapidly during or after injection, were performed in comparison to a previous experimental study with quantitative flame motion and soot formation data [SAE 2020-01-0291] and an accompanying Reynolds-Averaged Navier–Stokes (RANS) simulation at the same conditions. The present study reveals major shortcomings in common RANS combustion modeling practices that are significantly improved using LES at the conditions of the study, specifically for the phenomenon of rapid ignition in the highly turbulent, stratified mixture. At different ignition timings, benchmarks for the study include spray mixing and evaporation, flame propagation after ignition, and soot formation in rich mixtures. A comparison of the simulations and the experiments showed that the LES with Dynamic Structure turbulence were able to capture correctly the liquid penetration length, and to some extent, spray collapse demonstrated in the experiments. For early and intermediate ignition timings, the LES showed excellent agreement to the measurements in terms of flame structure, extent of flame penetration, and heat-release rate. However, RANS simulations (employing the common G-equation or well-stirred reactor) showed much too rapid flame spread and heat release, with connections to the predicted turbulent kinetic energy. With confidence in the LES for predicted mixture and flame motion, the predicted soot formation/oxidation was also compared to the experiments. The soot location was well captured in the LES, but the soot mass was largely underestimated using the empirical Hiroyasu model. An analysis of the predicted fuel–air mixture was used to explain different flame propagation speeds and soot production tendencies when varying ignition timing.

42 ENGINEERING↗
DOE OSTI2014

Functional approach to exploring climatic and landscape controls on runoff generation: 2 Timing of runoff storm response

Abstract Hortonian overland flow, Dunne overland flow, and subsurface stormflow are the three most dominant mechanisms contributing to both the volume and timing of streamflow in headwater catchments. In this paper, guided by the Dunne diagram, we explore the impacts of climate, soil, and topography on estimated probability distributions of the travel times of each of these three runoff components. In each case, these are expressed in terms of the Connected Instantaneous Response Functions (CIRF) and account for the dynamics of their individual partial effective contributing areas that retain the connectivity to the outlet (instead of the whole catchment area). A spatially distributed hydrological model is used to derive the CIRFs numerically under multiple combinations of climate, soil, and topographic properties. The mean travel times and dimensionless forms of the CIRFs (i.e., scaled by their respective mean travel times) are used to examine both advective and dispersive aspects of catchment's runoff routing response. It is found that the CIRFs, upon nondimensionalization, collapsed to common characteristic shapes, which could be explained in terms of the relative contributions of hillslope and channel network flows, and the size of runoff contributing areas. The contributing areas, particularly for the Dunne overland flow, are themselves found to be governed by the competition between drainage of and recharge to the water table, and could be explained by a dimensionless drainage index which quantifies this competition. The study also reveals simple indicators based on landscape properties that can explain the magnitude of travel times in different catchments.

Li, Hong‐Yi↗
DOE OSTI2021

Bioresorbable Primary Battery Anodes Built on Core–Double-Shell Zinc Microparticle Networks

Bioresorbable implantable electronics require power sources that are also bioresorbable with controllable electrical output and lifetime. In this paper, we report a bioresorbable zinc primary battery anode filament based on a zinc microparticle (MP) network coated with chitosan and Al 2 O 3 double shells. When discharged in 0.9% NaCl saline, a Zn MP filament with a 0.17 × 2 mm 2 cross-sectional area exhibited a stable voltage output of 0.55 V at a current of 0.01 mA. Covered by chitosan and Al 2 O 3 double shells, the zinc MP filament exhibited a directional dissolution behavior with a tunable lifetime approximately linear to its length. A stable 200 h discharging time was achieved with a 15 mm Zn MP filament. The maximum output power was found to be 12 μW at 0.03 mA for one filament. The linearity relationship between the current output and the filament cross-sectional area suggested a facile strategy to raise the power output at constant discharging voltage. The filaments could also be connected in series and in parallel to boost its overall voltage and current output, demonstrating their excellent integration capability. Furthermore, this work presents a promising pathway toward bioresorbable transient batteries with controllable lifetime and power output, demonstrating a great potential for powering transient implantable biomedical devices.

25 ENERGY STORAGE↗
DOE OSTI2016

The EMIL project at BESSY II: Beamline design and performance

The Energy Materials In-Situ Laboratory Berlin (EMIL) at BESSY-II is currently under construction. Two canted undulators for soft- and hard X-rays will be installed into the BESSY II storage ring in one straight section, complex beamlines with more than twenty optical elements will be set up and a new laboratory building attached to BESSY II will host three endstations and a large UHV-transfer system connecting various HV- and UHV-deposition systems. The undulators, UE48 and U17, provide a broad energy spectrum of 80 - 10000 eV, of which the harder radiation (>700 eV) is provided by a cryogenic in-vacuum device. Three monochromators (two plane grating monochromators (PGM) and one LN{sub 2}-cooled double crystal monochromator (DCM)) disperse the radiation into separate pathways of 65 m length, while downstream of the monochromators split-mirror chambers distribute the photon beam to one (or simultaneously to two) of five upcoming endstations. Three of these endstations are designed for the full energy range with spatial overlap of the soft and hard foci, whereas one endstation (PEEM) uses only the soft and another one (PINK) only the hard branch, respectively.

43 PARTICLE ACCELERATORS↗
NASA NTRS1985

Simulation as an aid to phenomenological modeling

Certain difficulties arise in connection with the development of models for the prediction of turbulent flow characteristics. The present paper is mainly concerned with an approach which provides an aid in such development work by making it possible to test Reynolds average turbulence models. This approach is based on full and large eddy simulations of turbulent flows. Attention is given to details regarding Reynolds average turbulence models, mixing length models, two equation (k-epsilon) models, Reynolds stress models, and passive scalars. It is shown that a great deal about modeling can be learned from simulations of turbulent flows. There is reason to believe that these results will lead to improvements in the quality of predictions of turbulent flows.

Ferziger, J. H.↗
DOE OSTI2020

Secondary reflectors for solar collectors and methods of making the same

The present disclosure relates to a device that includes a reflecting surface having a length aligned along a first axis (z), where a cross-section of the reflecting surface in a plane perpendicular to the first axis (z) forms a curve comprising a concave section positioned between a first endpoint and a second endpoint, at least a portion of the concave section is accurately approximated by a polynomial equation, an aperture is formed by a straight line connecting the first endpoint to the second endpoint, and the concave section is configured to focus a plurality of beams of light passing through the aperture onto a focal point.

Zhu, Guangdong↗
DOE OSTI2023

Secondary reflectors for solar collectors and methods of making the same

A secondary reflector for receiving light from a plurality of primary reflectors that includes a reflecting surface having a length aligned along a first axis (z), where a cross-section of the reflecting surface in a plane perpendicular to the first axis (z) forms a curve comprising a concave section positioned between a first endpoint and a second endpoint, at least a portion of the concave section is accurately approximated by a polynomial equation, an aperture is formed by a straight line connecting the first endpoint to the second endpoint, and the concave section is configured to focus a plurality of beams of light passing through the aperture onto a focal point.

Zhu, Guangdong↗
NASA NTRS1984

Radiometric correction of atmospheric path length fluctuations in interferometric experiments

To support very long baseline interferometric experiments, a system has been developed for estimating atmospheric water vapor path delay. The system consists of dual microwave radiometers, one operating at 20.7 GHz and the other at 31.4 GHz. The measured atmospheric brightness temperatures at these two frequencies yield the estimate of the precipitable water present in both vapor and droplets. To determine the accuracy of the system, a series of observations were undertaken, comparing the outputs of two water vapor radiometers with the phase variation observed with two connected elements of the very large array (VLA). The results show that: (1) water vapor fluctuations dominate the residual VLA phase and (2) the microwave radiometers can measure and correct these effects. The rms phase error after correction is typically 15 deg at a wavelength of 6 cm, corresponding to an uncertainty in the path delay of 0.25 cm. The residual uncertainty is consistent with the stability of the microwave radiometer but is still considerably larger than the stability of the VLA. The technique is less successful under conditions of heavy cloud.

Resch, G. M.↗
DOE OSTI2023

The role of oxygen in automotive grade lithium-ion battery cathodes: an atomistic survey of ageing

The rising demand for high-performance lithium-ion batteries, pivotal to electric transportation, hinges on key materials like the Ni-rich layered oxide LiNi x Co y Al z O 2 (NCA) used in cathodes. The present study investigates the redox mechanisms, with particular focus on the role of oxygen in commercial NCA electrodes, both fresh and aged under various conditions (aged cells have performed >900 cycles until a cathode capacity retention of ~80%). Our findings reveal that oxygen participates in charge compensation during NCA delithiation, both through changes in transition metal (TM)–O bond hybridization and formation of partially reversible O 2 , the latter occurs already below 3.8 V vs. Li/Li + . Aged NCA material undergoes more significant changes in TM–O bond hybridization when cycling above 50% SoC, while reversible O 2 formation is maintained. Nickel is found to be redox active throughout the entire delithiation and shows a more classical oxidation state change during cycling with smaller changes in the Ni–O hybridization. By contrast, Co redox activity relies on a stronger change in Co–O hybridization, with only smaller Co oxidation state changes. The Ni–O bond displays an almost twice as large change in its bond length on cycling as the Co–O bond. The Ni–O 6 octahedra are similar in size to the Co–O 6 octahedra in the delithiated state, but are larger in the lithiated state, a size difference that increases with battery ageing. These contrasting redox activities are reflected directly in structural changes. The NCA material exhibits the formation of nanopores upon ageing, and a possible connection to oxygen redox activity is discussed. The difference in interaction of Ni and Co with oxygen provides a key understanding of the mechanism and the electrochemical instability of Ni-rich layered transition metal oxide electrodes. Our research specifically highlights the significance of the role of oxygen in the electrochemical performance of electric-vehicle-grade NCA electrodes, offering important insights for the creation of next-generation long-lived lithium-ion batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Force-extension curves for broken-rod macromolecules: Dramatic effects of different probing methods for two and three rods

We study force-extension curves of a single semiflexible chain consisting of several rigid rods connected by flexible spacers. The atomic force microscopy and laser optical or magnetic tweezers apparatus stretching these rod-coil macromolecules are discussed. In addition, the stretching by external isotropic force is analyzed. The main attention is focused on computer simulation and analytical results. We demonstrate that the force-extension curves for rod-coil chains composed of two or three rods of equal length differ not only quantitatively but also qualitatively in different probe methods. These curves have an anomalous shape for a chain of two rods. End-to-end distributions of rod-coil chains are calculated by Monte Carlo method and compared with analytical equations. The influence of the spacer’s length on the force-extension curves in different probe methods is analyzed. The results can be useful for interpreting experiments on the stretching of rod-coil block-copolymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The geometry of generalized force matching and related information metrics in coarse-graining of molecular systems

Using the probabilistic language of conditional expectations, we reformulate the force matching method for coarse-graining of molecular systems as a projection onto spaces of coarse observables. A practical outcome of this probabilistic description is the link of the force matching method with thermodynamic integration. This connection provides a way to systematically construct a local mean force and to optimally approximate the potential of mean force through force matching. We introduce a generalized force matching condition for the local mean force in the sense that allows the approximation of the potential of mean force under both linear and non-linear coarse graining mappings (e.g., reaction coordinates, end-to-end length of chains). Furthermore, we study the equivalence of force matching with relative entropy minimization which we derive for general non-linear coarse graining maps. We present in detail the generalized force matching condition through applications to specific examples in molecular systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗