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At least 325 records · Page 18

Data Analytics for Catalysis Predictions: Are We Ready Yet?

Catalysis informatics has received tremendous attention in recent years as a tool to design catalysts and discover unique descriptors that capture the relationships between chemical properties and catalytic performance. One of the stop-gaps in understanding catalytic effects, which is often ignored and limits the deployment of data science tools, relates to the lack of uniform data. The catalytic cleavage of C–X (X= H, C, N, and O) bonds is relevant to many fundamental catalytic processes. In this Perspective, we performed data analytics on four groups of C–X cleavage reactions that are common in production, upcycling, or reactive separation: the C–C cleavage in cyclopropyl alcohol, the C–H cleavage in hydroacylation reactions, the C–O cleavage in β-O-4 linkages, and the C–N cleavage in amides, using experimental data collected from the literature to understand their underlying correlations. Experimental variables of high impact are identified for each reaction by dimensionality reduction methods. We highlight the urgent need for experimental data sets that include full details on the reaction conditions, such as reagent concentration, reaction temperature, or time in machine-readable forms. We discuss the potential improvement of the data of these reactions and promising approaches such as autonomous experiments to fill the gaps in unbiased experimental data. Finally, we also address the early stage consideration of separation aspects in the experimental design of efficient catalytic systems for these fundamental examples of chemical reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bridging the thermodynamics and kinetics of temperature-induced morphology evolution in polymer/fullerene organic solar cell bulk heterojunction

The performance of organic solar cells (OSC) critically depends on the morphology of the active layer. After deposition, the active layer is in a metastable state and prone to changes that lead to cell degradation. Here, a high efficiency fullerene:polymer blend is used as a model system to follow the temperature-induced morphology evolution through a series of thermal annealing treatments. Electron microscopy analysis of the nano-scale phase evolution during the early stages of thermal annealing revealed that spinodal decomposition, i.e. spontaneous phase separation with no nucleation stage, is possibly responsible for the formation of a fine scale bicontinuous structure. In the later evolution stages, large polycrystalline fullerene aggregates are formed. Optical microscopy and scattering revealed that aggregate-growth follows the Johnson–Mehl–Avrami–Kolmogorov equation indicating a heterogeneous transformation process, i.e., through nucleation and growth. These two mechanisms, spinodal decomposition vs. nucleation and growth, are mutually exclusive and their co-existence is surprising. This unexpected observation is resolved by introducing a metastable monotectic phase diagram and showing that the morphology evolution goes through two distinct and consecutive transformation processes where spinodal decomposition of the amorphous donor:acceptor blend is followed by nucleation and growth of crystalline acceptor aggregates. Lastly, this unified thermodynamic and kinetic mechanism allows us to correlate the morphology evolution with OSC degradation during thermal annealing.

36 MATERIALS SCIENCE↗

A GNM mission and system design proposal

Here, the author takes an advocacy position for the proposed Mars Global Network Mission (GNM); it is not intended to be an objective review, although both pros and cons are presented in summary. The mission consists of launches from earth in the '96, '98, and '01 opportunities on Delta-class launch vehicles (approx. 1000 kg injected to Mars in 8 to 10 ft diameter shroud). The trans Mars boost stage injects a stack of small independent, aeroshelled spacecraft. The stack separates from the boost stage and each rigid (as opposed to deployable) aeroshell flies to Mars on its own, performing midcourse maneuvers as necessary. Each spacecraft flies a unique trajectory which is targeted to achieve approach atmospheric interface at the desired latitude and lighting conditions; arrival times may vary by a month or more. A direct entry is performed, there is no propulsive orbit capture. The aeroshelled rough-landers are targeted to achieve a desired attitude and entry flight path angle, and then follow a passive ballistic trajectory until terminal descent. Based on sensed acceleration (integrated to deduce altitude), the aft aeroshell skirt is jettisoned; a short later a supersonic parachute is deployed. The ballistic coefficient of the parachute is sized to achieve terminal velocity at about 8 km. However the parachute is not deployed until a few Km above the surface to minimize wind-induced drift. The nose cap descent imaging begins, a laser altimeter also measures true altitude. Based on range and range rate to the surface, the parachute is jettisoned and the lander uses descent engines to achieve touchdown velocity. A contact sensor shuts down the motors to avoid cratering, and the lander rough-lands at less than 5 m/sec. The remaining aeroshell and a deployable bladder attenuate landing loads and minimize the possibility of tip over. Science instruments are deployed and activated, and the network is established.

Bailey, Stephen↗

Architecture Study on Telemetry Coverage for Immediate Post-Separation Phase

This paper presents the preliminary results of an architecture study that provides continuous telemetry coverage for NASA missions for immediate post-separation phase. This study is a collaboration effort between Jet Propulsion Laboratory (JPL), Goddard Space Flight Center (GSFC), and Applied Physics Laboratory (APL). After launch when the spacecraft separated from the upper stage, the spacecraft typically executes a number of mission-critical operations prior to the deployment of solar panels and the activation of the primary communication subsystem. JPL, GSFC, and APL have similar design principle statements that require continuous coverage of mission-critical telemetry during the immediate post-separation phase. To conform to these design principles, an architecture that consists of a separate spacecraft transmitter and a robust communication network capable of tracking the spacecraft signals is needed.This paper presents the preliminary results of an architecture study that provides continuous telemetry coverage for NASA missions for immediate post-separation phase. This study is a collaboration effort between Jet Propulsion Laboratory (JPL), Goddard Space Flight Center (GSFC), and Applied Physics Laboratory (APL). After launch when the spacecraft separated from the upper stage, the spacecraft typically executes a number of mission-critical operations prior to the deployment of solar panels and the activation of the primary communication subsystem. JPL, GSFC, and APL have similar design principle statements that require continuous coverage of mission-critical telemetry during the immediate post-separation phase. To conform to these design principles, an architecture that consists of a separate spacecraft transmitter and a robust communication network capable of tracking the spacecraft signals is needed. The main results of this study are as follows: 1) At low altitude (< 10000 km) when most post-separation critical operations are executed, Earth-based network (e.g. Deep Space Network (DSN)) can only provide limited coverage, whereas space-based network (e.g. Space Network (SN)) can provide continuous coverage. 2) Commercial-off-the-shelf SN compatible transmitters are available for small satellite applications. In this paper we present the detailed coverage analysis of Earth-based and Space-based networks. We identify the key functional and performance requirements of the architecture, and describe the proposed selection criteria of the spacecraft transmitter. We conclude the paper with a proposed forward plan.

architecture↗

Analytical Approach for Estimating Preliminary Mass of ARES I Crew Launch Vehicle Upper Stage Structural Components

In January 2004, President Bush gave the National Aeronautics and Space Administration (NASA) a vision for Space Exploration by setting our sight on a bold new path to go back to the Moon, then to Mars and beyond. In response to this vision, NASA started the Constellation Program, which is a new exploration launch vehicle program. The primary mission for the Constellation Program is to carry out a series of human expeditions ranging from Low Earth Orbit to the surface of Mars and beyond for the purposes of conducting human exploration of space, as specified by the Vision for Space Exploration (VSE). The intent is that the information and technology developed by this program will provide the foundation for broader exploration activities as our operational experience grows. The ARES I Crew Launch Vehicle (CLV) has been designated as the launch vehicle that will be developed as a "first step" to facilitate the aforementioned human expeditions. The CLV Project is broken into four major elements: First Stage, Upper Stage Engine, Upper Stage (US), and the Crew Exploration Vehicle (CEV). NASA's Marshall Space Flight Center (MSFC) is responsible for the design of the CLV and has the prime responsibility to design the upper stage of the vehicle. The US is the second propulsive stage of the CLV and provides CEV insertion into low Earth orbit (LEO) after separation from the First Stage of the Crew Launch Vehicle. The fully integrated Upper Stage is a mix of modified existing heritage hardware (J-2X Engine) and new development (primary structure, subsystems, and avionics). The Upper Stage assembly is a structurally stabilized cylindrical structure, which is powered by a single J-2X engine which is developed as a separate Element of the CLV. The primary structure includes the load bearing liquid hydrogen (LH2) and liquid oxygen (LOX) propellant tanks, a Forward Skirt, the Intertank structure, the Aft Skirt and the Thrust Structure. A Systems Tunnel, which carries fluid and electrical power functions to other Elements of the CLV, is included as secondary structure. The MSFC has an overall responsibility for the integrated US element as well as structural design an thermal control of the fuel tanks, intertank, interstage, avionics, main propulsion system, Reaction Control System (RCS) for both the Upper Stage and the First Stage. MSFC's Spacecraft and Vehicle Department, Structural and Analysis Design Division is developing a set of predicted mass of these elements. This paper details the methodology, criterion and tools used for the preliminary mass predictions of the upper stage structural assembly components. In general, weight of the cylindrical barrel sections are estimated using the commercial code Hypersizer, whereas, weight of the domes are developed using classical solutions. HyperSizer is software that performs automated structural analysis and sizing optimization based on aerospace methods for strength, stability, and stiffness. Analysis methods range from closed form, traditional hand calculations repeated every day in industry to more advanced panel buckling algorithms. Margin-of-safety reporting for every potential failure provides the engineer with a powerful insight into the structural problem. Optimization capabilities include finding minimum weight panel or beam concepts, material selections, cross sectional dimensions, thicknesses, and lay-ups from a library of 40 different stiffened and sandwich designs and a database of composite, metallic, honeycomb, and foam materials. Multiple different concepts (orthogrid, isogrid, and skin stiffener) were run for multiple loading combinations of ascent design load with and with out tank pressure as well as proof pressure condition. Subsequently, selected optimized concept obtained from Hypersizer runs was translated into a computer aid design (CAD) model to account for the wall thickness tolerance, weld land etc for developing the most probable weight of the components. The flow diram summarizes the analysis steps used in developing these predicted mass.

Aggarwal, Pravin↗

Thermal equilibrium of collisional non-neutral plasma in a magnetic dipole trap

This paper discusses thermal equilibrium states of single-species plasmas, such as pure electron plasmas and pure positron plasmas, that are confined in a dipole trap. Thermal equilibrium states for such plasmas are routinely realized in the homogeneous magnetic field of Penning–Malmberg traps. We generalize the theory of these states to include inhomogeneous magnetic dipole fields. The approach to thermal equilibrium takes place in two stages with well separated time scales. On the collision time scale, thermal equilibrium is established along each magnetic field line. On the much longer transport time scale, heat conduction and viscosity bring the plasmas on different flux contours into thermal equilibrium, we call this a state of global thermal equilibrium. We present numerical results for local and global thermal equilibria. These results agree with the analytic predictions for charge collections that are large compared with the Debye length. There is, in principle, no limit to the confinement time of a single-species plasma in a global thermal equilibrium state. Experiments with hot electron–ion plasmas performed in the LDX and RT1 devices give us confidence that, in contrast to a Penning–Malmberg trap, a magnetic dipole field can also confine cold quasi-neutral electron–positron pair plasmas on the time scale of the phenomena of interest. Such pair plasmas are assumed to form in the magnetosphere of neutron stars but have so far not been realized in a laboratory. The creation of an electron–positron pair plasma is the main goal of the APEX collaboration.

Steinbrunner, P. (ORCID:0000000317693686)↗

Fine structure of Fe-Co-Ga and Fe-Cr-Ga alloys with low Ga content

Investigation of Ga influence on the structure of Fe-Cr and Fe-Co alloys was performed with the use of {sup 57}Fe Mössbauer spectroscopy and X-ray diffraction methods. In the alloys of the Fe-Cr system, doping with Ga handicaps the decomposition of solid solutions, observed in the binary alloys, and increases its stability. In the alloys with Co, Ga also favors the uniformity of solid solutions. The analysis of Mössbauer experiments gives some grounds to conclude that if, owing to liquation, clusterization, or initial stages of phase separation, there exist regions enriched in iron, some amount of Ga atoms prefer to enter the nearest surroundings of iron atoms, thus forming binary Fe-Ga regions (or phases)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

MISCIBILITY CALCULATIONS FOR WATER AND HYDROGEN IN GIANT PLANETS

We present results from ab initio simulations of liquid water–hydrogen mixtures in the range from 2 to 70 GPa and from 1000 to 6000 K, covering conditions in the interiors of ice giant planets and parts of the outer envelope of gas giant planets. In addition to computing the pressure and the internal energy, we derive the Gibbs free energy by performing a thermodynamic integration. For all conditions under consideration, our simulations predict hydrogen and water to mix in all proportions. The thermodynamic behavior of the mixture can be well described with an ideal mixing approximation. We suggest that a substantial fraction of water and hydrogen in giant planets may occur in homogeneously mixed form rather than in separate layers. The extent of mixing depends on the planet’s interior dynamics and its conditions of formation, in particular on how much hydrogen was present when icy planetesimals were delivered. Based on our results, we do not predict water–hydrogen mixtures to phase separate during any stage of the evolution of giant planets. We also show that the hydrogen content of an exoplanet is much higher if the mixed interior is assumed.

79 ASTRONOMY AND ASTROPHYSICS↗

Experimental studies of 7-cell dual axis asymmetric cavity for energy recovery linac

High average current, transportable energy recovery linacs (ERLs) can be very attractive tools for a number of applications including next generation high-luminosity, compact light sources. Conventional ERLs are based on an electron beam circulating through the same set of rf cavity cells. This leads to an accumulation of high-order modes inside the cavity cells, resulting in the development of a beam breakup (BBU) instability, unless the beam current is kept below the BBU start current. This limits the maximum current which can be transported through the ERL and hence the intensity of the photon beam generated. It has recently been proposed that splitting the accelerating and decelerating stages, tuning them separately and coupling them via a resonance coupler can increase the BBU start current. The paper presents the first experimental rf studies of a dual axis 7-cell asymmetric cavity and confirms the properties predicted by the theoretical model. The field structures of the symmetric and asymmetric modes are measured and good agreement with the numerical predictions is demonstrated. The operating mode field flatness was also measured and discussed. A novel approach based on the coupled mode (Fano-like) model has been developed for the description of the cavity eigenmode spectrum and good agreement between analytical theory, numerical predictions and experimental data is shown. Finally, numerical and experimental results observed are analyzed, discussed and a good agreement between theory and experiment is demonstrated.

43 PARTICLE ACCELERATORS↗

Toward a fully coherent tender and hard X-ray free-electron laser via cascaded EEHG in fourth-generation synchrotron light sources

Free-electron-laser-based beamlines utilize fully coherent laser pulses with extremely narrow bandwidth allowing direct use of X-rays without monochromators. This could be very beneficial for all users of current and future fourth-generation diffraction-limited synchrotron light sources (DL-SLSs) who need narrowband full-coherence high-brightness X-ray pulses. Based on our previous finding, i.e. that separating the two stages of echo-enabled harmonic generation (EEHG) with a few extra bending-magnet sections provides an effective way to increase the momentum compaction of chicane 1, one can simultaneously achieve adequate prebunching at extremely high harmonics as well as keep the energy modulation to the ideal minimum. This could open the door for cascaded EEHG, toward fully coherent tender and hard X-ray wavelengths. Built on our compact design of a twin-pulse seeding electron beam with an adjustable delay and timing jitter at the level of a few femtoseconds, a cascaded EEHG can be implemented, which includes two EEHG beamlines, where the radiation pulse generated by the first beamline with harmonic $h$ 1 could be used as the input seed laser pulse to the second beamline with harmonic $h$ 2 . Hence, the second radiator could potentially reach very high harmonics [$h$ = $h$ 1 (20)$h$ 2 (25–100)] from 500 to 2000, corresponding to tender and hard X-ray wavelengths. It is demonstrated that the cascaded EEHG scheme is compatible with almost any current or planned fourth-generation DL-SLS, with significant benefits for space-limited storage rings in particular. The main advantage is that this scheme requires almost no change of the storage-ring lattice and is fully compatible with other beamlines. Current proposals for rings with much longer straight sections would add self-amplified spontaneous emission as another viable option for storage-ring-based free-electron lasers.

36 MATERIALS SCIENCE↗

Dynamic rotating-shield brachytherapy

Purpose: To present dynamic rotating shield brachytherapy (D-RSBT), a novel form of high-dose-rate brachytherapy (HDR-BT) with electronic brachytherapy source, where the radiation shield is capable of changing emission angles during the radiation delivery process.Methods: A D-RSBT system uses two layers of independently rotating tungsten alloy shields, each with a 180° azimuthal emission angle. The D-RSBT planning is separated into two stages: anchor plan optimization and optimal sequencing. In the anchor plan optimization, anchor plans are generated by maximizing the D{sub 90} for the high-risk clinical-tumor-volume (HR-CTV) assuming a fixed azimuthal emission angle of 11.25°. In the optimal sequencing, treatment plans that most closely approximate the anchor plans under the delivery-time constraint will be efficiently computed. Treatment plans for five cervical cancer patients were generated for D-RSBT, single-shield RSBT (S-RSBT), and {sup 192}Ir-based intracavitary brachytherapy with supplementary interstitial brachytherapy (IS + ICBT) assuming five treatment fractions. External beam radiotherapy doses of 45 Gy in 25 fractions of 1.8 Gy each were accounted for. The high-risk clinical target volume (HR-CTV) doses were escalated such that the D{sub 2cc} of the rectum, sigmoid colon, or bladder reached its tolerance equivalent dose in 2 Gy fractions (EQD2 with α/β= 3 Gy) of 75 Gy, 75 Gy, or 90 Gy, respectively.Results: For the patients considered, IS + ICBT had an average total dwell time of 5.7 minutes/fraction (min/fx) assuming a 10 Ci{sup 192}Ir source, and the average HR-CTV D{sub 90} was 78.9 Gy. In order to match the HR-CTV D{sub 90} of IS + ICBT, D-RSBT required an average of 10.1 min/fx more delivery time, and S-RSBT required 6.7 min/fx more. If an additional 20 min/fx of delivery time is allowed beyond that of the IS + ICBT case, D-RSBT and S-RSBT increased the HR-CTV D{sub 90} above IS + ICBT by an average of 16.3 Gy and 9.1 Gy, respectively.Conclusions: For cervical cancer patients, D-RSBT can boost HR-CTV D{sub 90} over IS + ICBT and S-RSBT without violating the tolerance doses to the bladder, rectum, or sigmoid. The D{sub 90} improvements from D-RSBT depend on the patient, the delivery time budget, and the applicator structure.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Theoretical Analysis of Liquid–Ice Interaction in the Unsaturated Environment with Application to the Problem of Homogeneous Mixing

Abstract The process of ice–liquid water interaction in the unsaturated environment is explored both analytically and with the help of a numerical simulation. Ice–liquid water interaction via the condensation–evaporation mechanism is considered in relation to the problem of homogeneous mixing in an unmovable air volume. The process is separated into three stages: the homogenization stage, during which the rapid alignment of thermodynamic and microphysical parameters in the mixing volume takes place; the glaciation stage, during which the liquid droplets evaporate; and the ice stage, which leads to attaining a thermodynamic equilibrium. Depending on the initial temperature, humidity, and mixing ratios of liquid water and of ice water, the third stage may result in two outcomes: existence of ice particles under zero supersaturation with respect to ice or a complete disappearance of ice particles. Three characteristic times are associated with the microphysical stages: the phase relaxation time associated with droplets, the glaciation time determined by the Wegener–Bergeron–Findeisen process, and the phase relaxation time associated with ice. Since the duration of the second and third microphysical stages may be of the same order as the homogenization time or even longer, the homogeneous mixing scenario is more probable in mixed-phase clouds than in liquid clouds. It is shown that mixing of a mixed-phase cloud with a dry environment accelerates cloud glaciation, leading to a decrease in the glaciation time by more than 2 times. The conditions of fast ice particles’ disappearance due to sublimation are analyzed as well.

54 ENVIRONMENTAL SCIENCES↗

Demo-scale testing of a hybrid membrane-sorbent system for post-combustion CO2 capture

TDA Research is developing a novel hybrid membrane-sorbent system for the post-combustion capture of carbon dioxide (CO 2 ) from supercritical pulverized coal (PC) power generation facilities or large point industrial emitters. Here, the novel design incorporates a 1st-stage continuous membrane separator developed by Membrane Technology and Research, Inc. (MTR) with a dual-bed radial-flow sorbent contactor (designed and developed at TDA). Testing of a pilot unit at 1 MWe scale has been conducted at the site for emerging technologies at the Technology Centre Mongstad (TCM) in Mongstad, Norway using residue fluid catalytic cracker (RFCC) flue gas from Equinor’s Mongstad refinery.

20 FOSSIL-FUELED POWER PLANTS↗

The influence of radiation shielding on reusable nuclear shuttle design

Alternate reusable nuclear shuttle configurations were synthesized and evaluated. Particular attention was given to design factors which reduced tank exposure to direct and scattered radiation, increased payload-engine separation, and improved self-shielding by the LH2 propellant. The most attractive RNS concept in terms of cost effectiveness consists of a single conical aft bulkhead tank with a high fineness ratio. Launch is accomplished by the INT-21 with the tank positioned in the inverted attitude. The NERVA engine is delivered to orbit separately where final stage assembly and checkout are accomplished. This approach is consistent with NERVA definition criteria and required operating procedures to support an economically viable nuclear shuttle transportation program in the post-1980 period.

Littman, T. M.↗

The integration of manual and automatic image analysis techniques with supporting ground data in a multistage sampling framework for timber resource inventories: Three examples

An approach to information acquisition is discussed in the context of meeting user-specified needs in a cost-effective, timely manner through the use of remote sensing data, ground data, and multistage sampling techniques. The roles of both LANDSAT imagery and Skylab photography are discussed as first stages of three separate multistage timber inventory systems and results are given for each system. Emphasis is placed on accuracy and meeting user needs.

Gialdini, M.↗

Space Shuttle cargo processing.

The spacecraft processing techniques to be used at the Kennedy Space Center for the assembly and check-out of Space Shuttle cargoes are discussed. The processing flow for vertically handled spacecraft, which are inserted into the Shuttle orbiter cargo bay while the orbiter is in the vertical position and often are attached to a separate solid booster stage, includes assembly into unified payloads in the Vertical Processing Facility, followed by Cargo Integration Test Equipment tests to ensure cargo bay compatibility, and transportation to the launch pad. Horizontally handled spacecraft such as Spacelab, which are inserted into the Orbiter cargo bay while it is in the Orbiter Processing Facility in the horizontal position, are assembled and checked out within the Operations and Checkout Building, where the CITE tests are performed and the Spacelab will be disassembled, and then transported to the Orbiter Processing Facility. It is pointed out that during the Space Shuttle era, when the number of spacecraft to be processed simultaneously at Kennedy will double or triple, all spacecraft processing facilities will be required to handle the workload.

Neilon, J. J.↗

Investigation of spray characteristics for flashing injection of fuels containing dissolved air and superheated fuels

The flow, atomization and spreading of flashing injector flowing liquids containing dissolved gases (jet/air) as well as superheated liquids (Freon II) were considered. The use of a two stage expansion process separated by an expansion chamber, ws found to be beneficial for flashing injection particularly for dissolved gas systems. Both locally homogeneous and separated flow models provided good predictions of injector flow properties. Conventional correlations for drop sizes from pressure atomized and airblast injectors were successfully modified, using the separated flow model to prescribe injector exit conditions, to correlate drop size measurements. Additional experimental results are provided for spray angle and combustion properties of sprays from flashing injectors.

Solomon, A. S. P.↗

Atomization and combustion properties of flashing injectors

Flashing injection involves expanding a fluid through an injector until a supersaturated state is reached, causing a portion of the fluid to flash to a vapor. This investigation considered the flow, atomization and spreading properties of flashing injectors flowing liquids containing dissolved gases (Jet A/air) as well as superheated liquids (Freon 11). The use of a two stage expansion process, separated by an expansion chamber, was found to be beneficial for good atomization properties of flashing injection - particularly for dissolved gas systems. Both locally homogeneous and separated flow models provided good predictions of injector flow properties. Conventional correlations for drop sizes from pressure atomized and airblast injectors were successfully modified, using the separated flow model to prescribe injector exit conditions, to correlate drop size measurements. Additional experimental results are provided for spray angle and combustion properties of sprays from flashing injectors.

Solomon, A. S. P.↗