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At least 271 records · Page 15

Single-Atom Nickel Dispersed on Mo 2 TiC 2 T x MXene for Upcycling of Polyolefins via Catalytic Hydropyrolysis for Fuels and Lubricants

Plastic waste has been a major social and environmental problem. Chemical upcycling of plastic waste into transportation fuels or lubricant oil has emerged as an attractive and promising approach to convert plastic waste into valuable products. However, conventional catalyst systems often require high-pressure hydrogen, prolonged residence time, and the use of noble metal catalysts. Here, we present zero-valent nickel single atoms on Mo-based MXenes (Ni/Mo 2 TiC 2 T x ) for effective hydrogenation of polyolefins. In situ spectroscopic and microscopic characterizations demonstrate the formation of Ni–Mo and Ni–C bonds at a low Ni loading, resulting in the formation of dispersed intercalated Ni atoms. The catalysts were then employed to convert polyethylene into fuels and lubricant molecules under atmospheric hydrogen pressure, short vapor residence time (τ < 1 s), and mild reaction temperature (300 °C). We further demonstrated the possibility of tuning the Ni structure by changing the Ni loading, attributed to the strong metal–support interactions (MSIs) with the Mo 2 TiC 2 T x support. Under optimized conditions, 22.5 C% gasoline, 12.0 C% diesel, 19.2 C% jet fuel (JP-8), and 37.4 C% lubricant were produced over 0.5% Ni/Mo 2 TiC 2 T x . This work highlights the potential of utilizing MSIs of Mo 2 TiC 2 T x MXenes to synthesize single-atom catalysts (SACs) for upcycling plastic waste into higher-value products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Inrush Current Mitigation for Grid-Forming Inverters in Islanded Microgrids

Virtual-inertia and droop control methods are commonly used for grid-forming inverters. While the virtual inertia is used to emulate the equation of motion/frequency, if the inverter output voltage is emulated as in synchronous generators, then the method is known as the virtual synchronous generator. An inductive pulse-load, e.g., a relatively large induction motor, connection to a microgrid fed only by grid-forming inverters may lead to blackout due to high inrush currents. This article presents virtual reactance techniques to mitigate the inrush current effects and enhance the inverter’s robustness for the safe connection of inductive and dynamic loads. This article also compares the virtual inertia and droop control methods under switching inductive-dynamic loads while the proposed techniques are implemented. Experimental tests are performed considering the linear and nonlinear virtual reactance techniques, and the findings are discussed. The mitigation significantly suppresses the inrush currents while the inverters can perform a normal operation. Furthermore, the frequency and power response of the virtual inertia control with different inertia settings to a sudden change in the load is analyzed. The virtual reactance technique is tested in a laboratory-scale hardware setup of a 208V microgrid fed by 5kVA and 10kVA inverters, and the results are presented in this article.

Gursoy, Mehmetcan↗

Twenty years of dry interim storage of spent nuclear fuel (SNF) in Germany- History and developments - 15575

According to article 6 of the German Atomic Energy Act, storage of nuclear fuel requires a license granted by the competent authority in this field, which is the Federal Office of Radiation Protection. In 1983 a license to store spent nuclear fuel (SNF) and later expanded for vitrified high level waste (HAW) for the interim storage facility in Gorleben was granted. Dry Interim storage at the NPP sites in its actual form started in 2002 in the interim storage facility next to the NPP Lingen. Since this time each NPP erected its own storage facility and three central storage facilities have been built. All of these facilities use dry storage in metallic casks. The actual storage licenses for SNF and the HAW (which is stored in Gorleben and Rubenow) are limited to 40 years starting with the first cask emplacement. As no opening of the cask is intended during the storage period the condition of the inventory and the cask before loading has to be known in detail. This requires for instance detailed knowledge of the history of the SNF loaded as well as supervision of the manufacturing process of the cask. Within the last twenty years several mishaps influenced the regulatory point of view. During a loading campaign in a boiling water reactor traces of pool water remained in the gasket slot and during the drying procedure crystalline boron salts prevented the required tightness. After that event a long-term experiment was started and is still going on which studies the effects of water and minor damages to the gasket. As well changes in the loading procedure have been introduced. The pressure switch used to monitor the pressure in the space between primary and secondary lid has a self surveillance function. This indicated a malfunction 23 times in the last twenty years. Examinations of all events indicated no systematic failure, but a weak point seems to be the plug-in connection. The manufacturer introduced some modifications to improve the system. Introduction of FEM methods in safety analysis to amend the existing methods of testing allowed a new view on and in the cask safety analysis. Progress in this field is closely connected to the available computing capacity and stipulates experts to ongoing improvement. After expiring of the storage license which will be the case for the first cask loaded in 1992 and stored in Ahaus 2032 an extension or a new license can only be granted if the at this time relevant requirements are met. This will require detailed knowledge about the happenings and accidents during the previous storage period. All experience of the periodic safety assessment (PSA) which started in 2013 and accompanying experiments conducted till now and during the licensed storage time will be needed. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Verification and Validation of EnergyPlus Conduction Finite Difference and Phase Change Material Models for Opaque Wall Assemblies

Phase change materials (PCMs) represent a potential technology to reduce peak loads and HVAC energy consumption in buildings. There are few building energy simulation programs that have the capability to simulate PCM but their accuracy has not been completely tested. This report summarizes NREL efforts to develop diagnostic tests cases to obtain accurate energy simulations when PCMs are modeled in residential buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Tuning the Placement of Pt “Single Atoms” on a Mixed CeO 2 –TiO 2 Support

Defect sites on the oxide supports can be used to anchor and activate "single-atoms" catalysts (SACs). By engineering the anchoring sites for supporting SACs, one can alter their electronic and atomic structures which, in turn, define their activity, selectivity, and stability for catalytic reactions. To create and tune unique sites for Pt SACs on CeO 2 support, in this work, we synthesized a system consisting of CeO 2 decorated on TiO 2 nano-oxides for supporting the Pt SACs and investigated the effect of Pt weight loading. Here, a combination of multiple structural characterization methods including diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS), X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS) were employed to characterize the distribution of charge states of single atoms and evaluate the heterogeneity of their binding sites. We have found that the placement of Pt atoms can be tuned on a mixed oxide surface by changing the weight loading of Pt.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Predicting forming limit diagrams for magnesium alloys using crystal plasticity finite elements

The crystal plasticity finite element (CPFE) method was used to predict forming limit strains of hexagonal close-packed (HCP) polycrystalline magnesium alloy sheets, namely AZ31 and ZE10, under an isothermal temperature condition. The strain rate-dependent uniaxial tensile test data along various loading directions and an initial texture were used to determine the constitutive parameters of the crystal plasticity model. A hybrid representative volume element approach, which combines the CPFE and the Marciniak–Kuczynski model, was developed to obtain the forming limit diagram of the magnesium alloys. The predicted forming limits were in excellent agreement with the Nakazima test results. Moreover, the microscopic responses such as slip/twin activation and deformation texture changes during various loading paths from uniaxial tension to the balanced biaxial tension were comprehensively analyzed and discussed from the CPFE results to understand the underlying micro-mechanism for the macro-mechanical responses.

36 MATERIALS SCIENCE↗

SU-F-19A-05: Experimental and Monte Carlo Characterization of the 1 Cm CivaString 103Pd Brachytherapy Source

Purpose: To determine the in-air azimuthal anisotropy and in-water dose distribution for the 1 cm length of the CivaString {sup 103}Pd brachytherapy source through measurements and Monte Carlo (MC) simulations. American Association of Physicists in Medicine Task Group No. 43 (TG-43) dosimetry parameters were also determined for this source. Methods: The in-air azimuthal anisotropy of the source was measured with a NaI scintillation detector and simulated with the MCNP5 radiation transport code. Measured and simulated results were normalized to their respective mean values and compared. The TG-43 dose-rate constant, line-source radial dose function, and 2D anisotropy function for this source were determined from LiF:Mg,Ti thermoluminescent dosimeter (TLD) measurements and MC simulations. The impact of {sup 103}Pd well-loading variability on the in-water dose distribution was investigated using MC simulations by comparing the dose distribution for a source model with four wells of equal strength to that for a source model with strengths increased by 1% for two of the four wells. Results: NaI scintillation detector measurements and MC simulations of the in-air azimuthal anisotropy showed that ≥95% of the normalized data were within 1.2% of the mean value. TLD measurements and MC simulations of the TG-43 dose-rate constant, line-source radial dose function, and 2D anisotropy function agreed to within the experimental TLD uncertainties (k=2). MC simulations showed that a 1% variability in {sup 103}Pd well-loading resulted in changes of <0.1%, <0.1%, and <0.3% in the TG-43 dose-rate constant, radial dose distribution, and polar dose distribution, respectively. Conclusion: The CivaString source has a high degree of azimuthal symmetry as indicated by the NaI scintillation detector measurements and MC simulations of the in-air azimuthal anisotropy. TG-43 dosimetry parameters for this source were determined from TLD measurements and MC simulations. {sup 103}Pd well-loading variability results in minimal variations in the in-water dose distribution according to MC simulations. This work was partially supported by CivaTech Oncology, Inc. through an educational grant for Joshua Reed, John Micka, Wesley Culberson, and Larry DeWerd and through research support for Mark Rivard.

07 ISOTOPE AND RADIATION SOURCES↗

Acoustoelasticity Testing: Changing Boundary Conditions and Damping

A series of modal tests were performed on an acoustoelastic system to explore how changes to the air and structural components affect the acoustoelastic coupling. This work is a continuation of previous experimental and analytical efforts. Here, the test method and perturbations were much more controlled than in previous tests, resulting in more refined data. Outputs of interest here are the coupled system modes as well as the resulting frequency response for various perturbations of the coupled system. Perturbations explored in this work include mass loading the structure, changing the air damping, and changing the air boundary conditions. Results of these tests indicate that simply adding damping to the air component, using foam or other absorptive material, is not sufficient to fully decouple the system. Rather, it is preferred to employ a change to the air boundary conditions, in the form of volume inclusions or scatterers, to prevent formation of the acoustic coupled mode.

42 ENGINEERING↗

Experimental study of microstructure changes due to low cycle fatigue of a steel nanocrystallised by Surface Mechanical Attrition Treatment (SMAT)

Electron Backscatter Diffraction technique is used to characterize the microstructure of 316L steel generated by Surface Mechanical Attrition Treatment (SMAT) before and after low cycle fatigue tests. A grain size gradient is generated from the top surface to the interior of the samples after SMAT so that three main regions can be distinguished below the treated surface: (i) the ultra-fine grain area within 5 μm under the top surface with preferably oriented grains, (ii) the intermediate area where the original grains are partially transformed, and (iii) the edge periphery area where the original grains are just mechanically deformed with the presence of plastic slips. Fatigue tests show that cyclic loading does not change the grain orientation spread and does not activate any plastic slip in the ultra-fine grain top surface area induced by SMAT. On the opposite, in the plastically SMAT affected region including the intermediate area and the edge periphery area, new slip systems are activated by low cycle fatigue while the grain orientation spread is increased. These results represent a first very interesting step towards the characterization and understanding of mechanical mechanisms involved during the fatigue of a grain size gradient material. - Highlights: •LCF tests are carried out on specimens processed by SMAT. •EBSD is used to investigate microstructural changes induced by LCF. •A grain size gradient is generated by SMAT from surface to the bulk of the fatigue samples. •New slip systems are activated by LCF and GOS is increased in plastically deformed region. •However, these phenomena are not observed in the top surface ultra-fine grain area.

36 MATERIALS SCIENCE↗

An Analysis of PNM's Renewable Reserve Requirements to Meet New Mexico's Decarbonization Goals

Over the next three years, the Public Service Company of New Mexico (PNM) plans to increase utility-scale solar photovoltaic (PV) capacity from today’s roughly 330MW to about 1600MW. This massive increase in variable generation—from about 15% to 75% of peak load—will require changes in how PNM operates their system. We characterize the 5 and 30-minute solar and wind forecast errors that the system is likely to experience in order to determine the level of reserves needed to counteract such events. Our focus in this study is on negative forecast error (in other words, shortfalls relative to forecast) – whereas excess variable generation can be curtailed if needed, a shortfall must be compensated for to avoid loss of load. Calculating forecast error requires the use of the same forecasting methods that PNM uses or a reasonable approximation thereof. For wind, we use a persistence forecast on actual 5-minute 2019 wind output data (scaled up to reflect the amount of wind capacity planned for 2025). For solar, we use a formula incorporating the clear sky index (CSI) for the forecast. As the solar on the grid now is a small fraction of what is planned for 2025, we generated 5-minute solar data using 2019 weather inputs. We find that to handle 99.9% of the 5-minute negative forecast errors, a maximum of 275MW of variable generation reserve during daylight hours, and a maximum of 75MW during non-daylight hours, should be sufficient. Note that this variable generation reserve is an additional reserve category that specifies reserves over and above what are currently carried for contingency reserve. This would require a significant increase in reserve relative to what PNM currently carries or can call upon from other utilities per reserve sharing agreements. This variable generation reserve specification may overestimate the actual level needed to deal with PNM’s planned variable generation in 2025. The forecasting methodologies used in this study likely underperform PNM’s forecasting – and better forecasting allows for less reserve. To obtain more precise estimates, it is necessary to consider load and use the same forecasting inputs and methods used by PNM.

14 SOLAR ENERGY↗

Grain-resolved elastic strains in deformed copper measured by three-dimensional X-ray diffraction

This X-ray diffraction study reports the grain-resolved elastic strains in about 1000 randomly oriented grains embedded in a polycrystalline copper sample. Diffraction data were collected in situ in the undeformed state and at a plastic strain of 1.5% while the sample was under tensile load. For each grain the centre-of-mass position was determined with an accuracy of 10 {mu}m, the volume with a relative error of 20%, the orientation to 0.05{sup o} and the axial strain to 10{sup -4}. The elastic strain along the tensile direction exhibited a grain orientation dependence with grains within 20 deg. of <100> carrying the largest strain. While the width of the strain distribution for all grains did not change upon plastic loading, the grain-resolved data show a significant widening of the distribution evaluated for small subsets of initially elastically similar grains. This widening appears independent of the grain orientation. - Research Highlights: {yields} X-ray diffraction study of {approx} 1000 Cu grains during in situ plastic deformation. {yields} Grain averaged positions, orientations, volumes and elastic strain tensors derived. {yields} Both lattice rotation and axial strain depend on the initial grain orientation. {yields} Grains within 20{sup o} of <100> carry the largest elastic strain along the tensile axis. {yields} The results enable evaluation and development of polycrystal plasticity models.

36 MATERIALS SCIENCE↗

Analyzing Design Heating Loads in Superinsulated Buildings

The U.S. Department of Energy’s Building America research team Consortium for Advanced Residential Buildings (CARB) worked with the EcoVillage cohousing community in Ithaca, New York, on the Third Residential EcoVillage Experience neighborhood. This communityscale project consists of 40 housing units—15 apartments and 25 single-family residences. Units range in size from 450 ft2 to 1,664 ft2 and cost from $80,000 for a studio apartment to $235,000 for a three- or four-bedroom single-family home. For the research component of this project, CARB analyzed current heating system sizing methods for superinsulated homes in cold climates to determine if changes in building load calculation methodology should be recommended. Actual heating energy use was monitored and compared to results from the Air Conditioning Contractors of America’s Manual J8 (MJ8) and the Passive House Planning Package software. Results from that research indicate that MJ8 significantly oversizes heating systems for superinsulated homes and that thermal inertia and internal gains should be considered for more accurate load calculations.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Sandia's Current Energy Conversion module for Flexible-Mesh Delft3D flow solver v. 1.0

The DOE has funded Sandia National Labs (SNL) to develop an open-source modeling tool to guide the design and layout of marine hydrokinetic (MHK) arrays to maximize power production while minimizing environmental effects. This modeling framework simulates flows through and around a MHK arrays while quantifying environmental responses. As an augmented version of the Dutch company, Deltares’s, environmental hydrodynamics code, Delft3D, SNL-Delft3D-CEC-FM includes a new module that simulates energy conversion (momentum withdrawal) by MHK current energy conversion devices with commensurate changes in the turbulent kinetic energy and its dissipation rate. SNL-Delft3D-CEC-FM modified the Delft3D flexible mesh flow solver, DFlowFM. The Following is a description of Deltares’s open-source code Delft3D from which Delft3D-CEC is built upon. “Delft3D is a world leading 3D modeling suite to investigate hydrodynamics, sediment transport and morphology and water quality for fluvial, estuarine and coastal environments. As per 1 January 2011, the Delft3D flow (FLOW), morphology (MOR) and waves (WAVE) modules are available in open source. The software is used and has proven his capabilities on many places around the world, like the Netherlands, USA, Hong Kong, Singapore, Australia, Venice, etc. The software is continuously improved and developed with innovating advanced modelling techniques as consequence of the research work of our institute and to stay world leading. The FLOW module is the heart of Delft3D and is a multi-dimensional (2D or 3D) hydrodynamic (and transport) simulation program which calculates non-steady flow and transport phenomena resulting from tidal and meteorological forcing on a curvilinear, boundary fitted grid or spherical coordinates. In 3D simulations, the vertical grid is defined following the so-called sigma coordinate approach or Z-layer approach. The MOR module computes sediment transport (both suspended and bed total load) and morphological changes for an arbitrary number of cohesive and non-cohesive fractions. Both currents and waves act as driving forces and a wide variety of transport formulae have been incorporated. For the suspended load this module connects to the 2D or 3D advection-diffusion solver of the FLOW module; density effects may be taken into account. An essential feature of the MOR module is the dynamic feedback with the FLOW and WAVE modules, which allow the flows and waves to adjust themselves to the local bathymetry and allows for simulations on any time scale from days (storm impact) to centuries (system dynamics). It can keep track of the bed composition to build up a stratigraphic record. The MOR module may be extended to include extensive features to simulate dredging and dumping scenarios. For over 30 years Deltares has been in the forefront of these types of combined morphological simulation techniques.”

Chartand, Chris↗

Imaging the supermassive black hole shadow and jet base of M87 with the event horizon telescope

The Event Horizon Telescope (EHT) is a project to assemble a Very Long Baseline Interferometry (VLBI) network of millimeter wavelength dishes that can resolve strong field general relativistic signatures near a supermassive black hole. As planned, the EHT will include enough dishes to enable imaging of the predicted black hole 'shadow', a feature caused by severe light bending at the black hole boundary. The center of M87, a giant elliptical galaxy, presents one of the most interesting EHT targets as it exhibits a relativistic jet, offering the additional possibility of studying jet genesis on Schwarzschild radius scales. Fully relativistic models of the M87 jet that fit all existing observational constraints now allow horizon-scale images to be generated. We perform realistic VLBI simulations of M87 model images to examine the detectability of the black shadow with the EHT, focusing on a sequence of model images with a changing jet mass load radius. When the jet is launched close to the black hole, the shadow is clearly visible both at 230 and 345 GHz. The EHT array with a resolution of 20-30 μas resolution (∼2-4 Schwarzschild radii) is able to image this feature independent of any theoretical models and we show that imaging methods used to process data from optical interferometers are applicable and effective for EHT data sets. We demonstrate that the EHT is also capable of tracing real-time structural changes on a few Schwarzschild radii scales, such as those implicated by very high-energy flaring activity of M87. While inclusion of ALMA in the EHT is critical for shadow imaging, the array is generally robust against loss of a station.

79 ASTRONOMY AND ASTROPHYSICS↗

The dynamics of simian immunodeficiency virus after depletion of CD8+ cells

Human immunodeficiency virus infection is still one of the most important causes of morbidity and mortality in the world, with a disproportionate human and economic burden especially in poorer countries. Despite many years of intense research, an aspect that still is not well understood is what (immune) mechanisms control the viral load during the prolonged asymptomatic stage of infection. Because CD8+ T cells have been implicated in this control by multiple lines of evidence, there has been a focus on understanding the potential mechanisms of action of this immune effector population. One type of experiment used to this end has been depleting these cells with monoclonal antibodies in the simian immunodeficiency virus-macaque model and then studying the effect of that depletion on the viral dynamics. In this paper, we review what these experiments have told us. Finally, we emphasize modeling studies to interpret the changes in viral load observed in these experiments, including discussion of alternative models, assumptions and interpretations, as well as potential future experiments.

59 BASIC BIOLOGICAL SCIENCES↗

Ionic Liquid Analogs of AlCl 3 with Urea Derivatives as Electrolytes for Aluminum Batteries

The ionic liquid analog, formed through the mixture of urea and AlCl 3 , has previously shown to serve as a low-cost electrolyte for an aluminum-graphite battery, while maintaining good performance and achieving high Coulombic efficiency. Undesirable are the relatively high viscosity and low conductivity of this electrolyte, when compared to chloroaluminate ionic liquids with organic cations. Here, the fundamental changes to the electrolyte resulting from using derivatives of urea (N-methyl urea and N-ethyl urea), again mixed with AlCl 3 , are examined. These electrolytes are shown to have significantly lower viscosities (η = 45, 67, and 133 cP when using N-ethyl urea, N-methyl urea, and urea, respectively, at 25 °C). The associated batteries exhibit higher intrinsic discharge voltages (2.04 and 2.08 V for N-methyl urea and N-ethyl urea electrolytes, respectively, vs 1.95 V for urea system@100 mA g -1 specific current for ≈5 mg cm -2 loading), due to changes in concentrations of ionic species. Furthermore, aluminum deposition is directly observed to primarily occur through reduction of Al 2 Cl 7 - when AlCl 3 is present in excess, in contrast to previously suggested cationic Al-containing species, via operando Raman spectroscopy performed during cyclic voltammetry.

25 ENERGY STORAGE↗

Quantum effect on the nucleation of plastic deformation carriers and destruction in crystals

New concepts on the irreversible crystal deformation as a structure transformation caused by a change in interatomic interactions at fluctuations of the electron density under loading are described. The change in interatomic interactions lead to the excitation of dynamical displacements of atoms. A model and a theory of a deformable pristine crystal taking into account the excitation of thermally activated and dynamical displacements of atoms are suggested. New mechanisms of the nucleation of plastic deformation carriers and destruction in pristine crystals at the real value of the deforming stress are studied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗