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DOE OSTI2021

Binary Atomically Dispersed Metal-Site Catalysts with Core–Shell Nanostructures for O 2 and CO 2 Reduction Reactions

Engineering atomically dispersed metal site catalysts with controlled local coordination environments and 3D nanostructures effectively improves the catalytic performance for the oxygen reduction reaction (ORR) and the carbon dioxide reduction reaction (CO 2 RR), which are critical for clean energy conversion and chemical production. Herein, an innovative approach for preparing core-shell nanostructured catalysts with different single-metal sites in the core and the shell, respectively, is developed. In particular, as the shell precursors, covalent organic polymers with a thin layered structure that is polymerized in situ and coated on a metal-doped ZIF-derived carbon core are used, followed by a controlled thermal activation. The selective combination and construction of different metal sites increase active site density in the surface layers, promote structural robustness, facilitate mass/charge transfer, and yield a possible synergy of active sites in the core and the shell. The p-FeNC(shell)@CoNC(core), consisting of a polymerized FeTPPCl-derived carbon layer (p-FeNC) on a Co-doped ZIF-derived carbon (CoNC), exhibits remarkable ORR activity and stability in acidic media along with encouraging durability in H 2 –air fuel cells. Likewise, a p-FeNC(shell)@NiNC(core) catalyst demonstrates outstanding CO 2 RR activity and stability. Hence, integrating two appropriate single-metal sites in core and shell precursors, respectively, can modulate morphological and catalytic properties for a possible synergy toward different electrocatalysis processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Algorithmic Patterns for $$\mathcal {H}$$-Matrices on Many-Core Processors

In this work, we consider the reformulation of hierarchical ( $\mathcal {H}$ ) matrix algorithms for many-core processors with a model implementation on graphics processing units (GPUs). $\mathcal {H}$ matrices approximate specific dense matrices, e.g., from discretized integral equations or kernel ridge regression, leading to log-linear time complexity in dense matrix–vector products. The parallelization of $\mathcal {H}$ matrix operations on many-core processors is difficult due to the complex nature of the underlying algorithms. While previous algorithmic advances for many-core hardware focused on accelerating existing $\mathcal {H}$ matrix CPU implementations by many-core processors, we here aim at totally relying on that processor type. As main contribution, we introduce the necessary parallel algorithmic patterns allowing to map the full $\mathcal {H}$ matrix construction and the fast matrix–vector product to many-core hardware. In this work, crucial ingredients are space filling curves, parallel tree traversal and batching of linear algebra operations. The resulting model GPU implementation hmglib is the, to the best of the authors knowledge, first entirely GPU-based Open Source $\mathcal {H}$ matrix library of this kind. We investigate application examples as present in kernel ridge regression, Gaussian Process Regression and kernel-based interpolation. In this context, an in-depth performance analysis and a comparative performance study against a standard multi-core CPU $\mathcal {H}$ matrix library highlights profound speedups of our many-core parallel approach.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Distorted dislocation cores and asymmetric glide resistances in titanium

The determination of Critical Resolved Shear Stress (CRSS) in titanium for basal, prismatic, and pyramidal slip-planes without empirical constants is presented by combining Density Functional Theory (DFT) and anisotropic elasticity. A new mechanism leading to tension-compression (T-C) asymmetry in the CRSS levels has been revealed for the first time. The conditions for this asymmetry are established, involving a complex interplay between the dislocation core-structure and core-advance behavior. The three conditions for T-C asymmetry that need to be simultaneously satisfied can be summarized as: (1) a medium stacking fault width, d, (3 < d/b F < 10, where b F is the magnitude of the Burgers vector of the full dislocation), (2) an asymmetric core-structure of the extended dislocation (ξ 1 ≠ ξ 2 , where ξ 1 and ξ 2 are the core-widths of the first and second partials, respectively), and (3) intermittent motion of the partials (Δd/b F ≠ 0, where Δd is the magnitude of fluctuation in stacking fault width during intermittent motion). Pyramidal-slip in titanium satisfies all three conditions, resulting in significant T-C asymmetry. The CRSS theory considers a Wigner-Seitz (W-S) cell based domain area assigned to each lattice site for the calculations of core-energies accurately capturing the slip-plane lattice. The W-S based approach is essential due to the lower symmetry of the HCP crystal circumventing potential errors associated with the one-dimensional atomic-row approximation. Dislocation core structures are obtained for all the slip-systems in titanium showing significant distortion of the disregistry profile governing the core-advance behavior. The CRSS values predicted from the theory show agreement with the experimental CRSS levels reported in the literature.

Dislocation core↗

DOE OSTI2012

Fe{sub 3}O{sub 4} and CdS based bifunctional core–shell nanostructure

Highlights: ► First report on a room temperature aqueous process for growth of a hybrid core shell nanostructure containing a magnetic core and a semiconducting shell. ► Formation of distinct core shell nanostructure revealed by high resolution transmission electron microscopy. ► A bifunctional nature combining magnetic as well as photoresponce for the as synthesised core shell nanostructures demonstrated. ► A tendency towards self organisation of the core–shell nanostructure. ► Possible applications including purification and isolation of biological materials, drug delivery system, bio-labels, spintronics, etc. -- Abstract: A room temperature solution process for synthesis of Fe{sub 3}O{sub 4} nanoparticles and their hybrid core shell nanostructures using CdS as the shell material has been described. The as grown particles have been characterised using XRD, Rietveld refinement, high resolution transmission electron microscopy, atomic force microscopy, superconducting quantum interference device, optical absorbance and photoluminescence spectroscopy. A superparamagnetic response revealed from the magnetisation measurements of the as synthesised magnetite nanoparticles was retained even after the growth of the CdS shell. From luminescence and high resolution atomic force microscopy measurements, it is shown that the core–shell structures advantageously combine magnetic as well as fluorescence response with a tendency towards self-organization.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Density of Fe-Ni-C Liquids at High Pressures and Implications for Liquid Cores of Earth and the Moon

The presence of light elements in the metallic cores of the Earth, the Moon, and other rocky planetary bodies has been widely proposed. Carbon is among the top candidates in light of its high cosmic abundance, siderophile nature, and ubiquity in iron meteorites. It is, however, still controversial whether carbon-rich core compositional models can account for the seismic velocity observations within the Earth and lunar cores. In this paper we report the density and elasticity of Fe 90 Ni 10 -3 wt.% C and Fe 90 Ni 10 -5 wt.% C liquid alloys using synchrotron-based X-ray absorption experiments and first-principles molecular dynamics simulations. Our results show that alloying of 3 wt.% and 5 wt.% C lowers the density of Fe 90 Ni 10 liquid by ~2.9-3.1% at 2 GPa, and ~3.4-3.6% at 9 GPa. More intriguingly, our experiments and simulations both demonstrate that the bulk moduli of the Fe-Ni-C liquids are similar to or slightly higher than those of Fe-Ni liquids. Thus, the calculated compressional velocity ($v_p$) of Fe-Ni-C liquids are higher than that of pure Fe-Ni alloy, promoting carbon as a possible candidate to explain the elevated v p in the Earth's outer core. However, the values and slopes of both density and v p of the studied two Fe-Ni-C liquids do not match the outer core seismic models, suggesting that carbon may not be the sole principal light element in Earth's outer core. The high $v_p$ of Fe-Ni-C liquids does not match the presumptive $v_p$ of the lunar outer core well, indicating that carbon is less likely to be its dominant light element.

58 GEOSCIENCES↗

DOE OSTI2019

Unusual Strain Effect of Pt-Based L10 Face-Centered Tetragonal Core in Core/Shell Nanoparticles for Oxygen Reduction Reaction

Here, nanoparticles with low-Pt content core and a few-layer Pt skin are attractive catalysts toward the oxygen reduction reaction (ORR) not only for its low cost, but also because its activity can be enhanced by judiciously choosing the core alloy. Achieving optimal ORR performance would require fine tuning of the core composition and structure. Previous work studying the enhancement effects has primarily focused on core alloys with a cubic structure, (i.e. disordered alloy or L12 ordered structure) which limits the tuning to composition alone. In this work, using ab initio calculations, we have systemically investigated a new class of Pt0.5M0.5 (M=V, Cr, Fe, Co, Ni and Cu) core alloy that has a face-centered tetragonal L10 intermetallic structure. We have calculated the adsorption energies of O, OH, and OOH on various Pt skins and the underlying tetragonal structured alloys, which allows us to not only predict the optimal number of pure Pt skin layers but also tune the activity of the catalysts toward the peak of the ORR volcano plot. More importantly, using adsorption energies on intermediate structures, we are able to decompose the enhancement factor into ligand, normal and shear strain effects, and reveal the significant contribution of the shear strain that is only possible with a tetragonal core but not a cubic one. Our results point to a new direction in designing tetragonal structured intermetallic core-shell nanoparticles for ORR applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2012

Preliminary engineering design of sodium-cooled CANDLE core

The CANDLE burning process is characterized by the autonomous shifting of burning region with constant reactivity and constant spacial power distribution. Evaluations of such critical burning process by using widely used neutron diffusion and burning codes under some realistic engineering constraints are valuable to confirm the technical feasibility of the CANDLE concept and to put the idea into concrete core design. In the first part of this paper, it is discussed that whether the sustainable and stable CANDLE burning process can be reproduced even by using conventional core analysis tools such as SLAROM and CITATION-FBR. As a result, it is certainly possible to demonstrate it if the proper core configuration and initial fuel composition required as CANDLE core are applied to the analysis. In the latter part, an example of a concrete image of sodium cooled, metal fuel, 2000MWt rating CANDLE core has been presented by assuming an emerging inevitable technology of recladding. The core satisfies engineering design criteria including cladding temperature, pressure drop, linear heat rate, and cumulative damage fraction (CDF) of cladding, fast neutron fluence and sodium void reactivity which are defined in the Japanese FBR design project. It can be concluded that it is feasible to design CANDLE core by using conventional codes while satisfying some realistic engineering design constraints assuming that recladding at certain time interval is technically feasible.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2015

A new parameter-free soft-core potential for silica and its application to simulation of silica anomalies

A core-softening of the effective interaction between oxygen atoms in water and silica systems and its role in developing anomalous thermodynamic, transport, and structural properties have been extensively debated. For silica, the progress with addressing these issues has been hampered by a lack of effective interaction models with explicit core-softening. In this work, we present an extension of a two-body soft-core interatomic force field for silica recently reported by us [S. Izvekov and B. M. Rice, J. Chem. Phys. 136(13), 134508 (2012)] to include three-body forces. Similar to two-body interaction terms, the three-body terms are derived using parameter-free force-matching of the interactions from ab initio MD simulations of liquid silica. The derived shape of the O–Si–O three-body potential term affirms the existence of repulsion softening between oxygen atoms at short separations. The new model shows a good performance in simulating liquid, amorphous, and crystalline silica. By comparing the soft-core model and a similar model with the soft-core suppressed, we demonstrate that the topology reorganization within the local tetrahedral network and the O–O core-softening are two competitive mechanisms responsible for anomalous thermodynamic and kinetic behaviors observed in liquid and amorphous silica. The studied anomalies include the temperature of density maximum locus and anomalous diffusivity in liquid silica, and irreversible densification of amorphous silica. We show that the O–O core-softened interaction enhances the observed anomalies primarily through two mechanisms: facilitating the defect driven structural rearrangements of the silica tetrahedral network and modifying the tetrahedral ordering induced interactions toward multiple characteristic scales, the feature which underlies the thermodynamic anomalies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Low spontaneous Brillouin scattering in anti-resonant hollow-core fibers in GHz frequency range

Brillouin light scattering (BLS) is a powerful experimental tool that can be used to gain insights into the fundamental and applied properties of matter, like dispersions of quasiparticles in a solid, as well as their spatiotemporal dynamics. Many applications of light scattering favor the use of optical fibers in place of free-space optics. In this study, we compare the performance of anti-resonant hollow core fibers to that of conventional solid core fused silica fibers for BLS experiments in the GHz frequency range. Conventional fibers are barely suitable for low-noise measurements because of the spontaneous scattering of photons on various phononic modes present in the core and cladding. In the case of the hollow-core fiber, we identify a range of discrete phononic modes and associate them with the various acoustic modes of the structure surrounding the hollow core using finite-element numerical simulations. The measured relative intensity of the spontaneous BLS signal from these modes is orders of magnitude smaller than that of a solid-core fiber, making anti-resonant hollow-core fibers one of the best solutions for the single-mode light guidance for BLS and potentially other low-noise photonic experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2014

MAKE SUPER-EARTHS, NOT JUPITERS: ACCRETING NEBULAR GAS ONTO SOLID CORES AT 0.1 AU AND BEYOND

Close-in super-Earths having radii 1-4 R {sub ⊕} may possess hydrogen atmospheres comprising a few percent by mass of their rocky cores. We determine the conditions under which such atmospheres can be accreted by cores from their parent circumstellar disks. Accretion from the nebula is problematic because it is too efficient: we find that 10 M {sub ⊕} cores embedded in solar metallicity disks tend to undergo runaway gas accretion and explode into Jupiters, irrespective of orbital location. The threat of runaway is especially dire at ∼0.1 AU, where solids may coagulate on timescales orders of magnitude shorter than gas clearing times; thus nascent atmospheres on close-in orbits are unlikely to be supported against collapse by planetesimal accretion. The time to runaway accretion is well approximated by the cooling time of the atmosphere's innermost convective zone, whose extent is controlled by where H{sub 2} dissociates. Insofar as the temperatures characterizing H{sub 2} dissociation are universal, timescales for core instability tend not to vary with orbital distance—and to be alarmingly short for 10 M {sub ⊕} cores. Nevertheless, in the thicket of parameter space, we identify two scenarios, not mutually exclusive, that can reproduce the preponderance of percent-by-mass atmospheres for super-Earths at ∼0.1 AU, while still ensuring the formation of Jupiters at ≳ 1 AU. Scenario (a): planets form in disks with dust-to-gas ratios that range from ∼20× solar at 0.1 AU to ∼2× solar at 5 AU. Scenario (b): the final assembly of super-Earth cores from mergers of proto-cores—a process that completes quickly at ∼0.1 AU once begun—is delayed by gas dynamical friction until just before disk gas dissipates completely. Both scenarios predict that the occurrence rate for super-Earths versus orbital distance, and the corresponding rate for Jupiters, should trend in opposite directions, as the former population is transformed into the latter: as gas giants become more frequent from ∼1 to 10 AU, super-Earths should become more rare.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

WIDE-FIELD INFRARED POLARIMETRY OF THE ρ OPHIUCHI CLOUD CORE

We conducted wide and deep simultaneous JHK{sub s}-band imaging polarimetry of the ρ Ophiuchi cloud complex. Aperture polarimetry in the JHK{sub s} band was conducted for 2136 sources in all three bands, of which 322 sources have significant polarizations in all the JHK{sub s} bands and have been used for a discussion of the core magnetic fields. There is a positive correlation between degrees of polarization and H − K{sub s} color up to H − K{sub s} ≈ 3.5. The magnetic field structures in the core region are revealed up to at least A{sub V} ≈ 47 mag and are unambiguously defined in each sub-region (core) of Oph-A, Oph-B, Oph-C, Oph-E, Oph-F, and Oph-AC. Their directions, degrees of polarization, and polarization efficiencies differ but their changes are gradual; thus, the magnetic fields appear to be connected from core to core, rather than as a simple overlap of the different cloud core components. Comparing our results with the large-scale field structures obtained from previous optical polarimetric studies, we suggest that the magnetic field structures in the core were distorted by the cluster formation in this region, which may have been induced by shock compression due to wind/radiation from the Scorpius–Centaurus association.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2011

Possible Methods to Estimate Core Location in a Beyond-Design-Basis Accident at a GE BWR with a Mark I Containment Stucture

It is difficult to track to the location of a melted core in a GE BWR with Mark I containment during a beyond-design-basis accident. The Cooper Nuclear Station provided a baseline of normal material distributions and shielding configurations for the GE BWR with Mark I containment. Starting with source terms for a design-basis accident, methods and remote observation points were investigated to allow tracking of a melted core during a beyond-design-basis accident. The design of the GE BWR with Mark-I containment highlights an amazing poverty of expectations regarding a common mode failure of all reactor core cooling systems resulting in a beyond-design-basis accident from the simple loss of electric power. This design is shown in Figure 1. The station blackout accident scenario has been consistently identified as the leading contributor to calculated probabilities for core damage. While NRC-approved models and calculations provide guidance for indirect methods to assess core damage during a beyond-design-basis loss-of-coolant accident (LOCA), there appears to be no established method to track the location of the core directly should the LOCA include a degree of fuel melt. We came to the conclusion that - starting with detailed calculations which estimate the release and movement of gaseous and soluble fission products from the fuel - selected dose readings in specific rooms of the reactor building should allow the location of the core to be verified.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2017

UT-GOM2-1 Hydrate Pressure Coring Expedition Volume

From 2-May-2017 to 22-May-2017, the UT-GOM2-1 Hydrate Pressure Coring Expedition drilled two wells in Green Canyon Block 955 (GC 955) in the deepwater Gulf of Mexico: Hole GC 955 H002 (H002) and Hole GC 955 H005 (H005). 21 10 ft (3.05 m) pressure cores were attempted in and near the methane hydrate reservoir. In the first hole, H002, 1 of the 8 cores were recovered under pressure and there was 34% recovery of sediment (both pressurized and depressurized). In the second hole, H005, 12 of the 13 cores were recovered under pressure and there was 72% recovery of sediment. The pressure cores were imaged and logged under pressure. Samples were quantitatively degassed either on-board or on-shore to determine the hydrate concentration and the gas composition. Pore water analyses were performed on depressurized samples, and sediment samples were collected to enable characterization of the microbial community. 21 3.3 ft (1 m) vessels containing pressure core sections were returned to the University of Texas for storage, distribution, and further analysis. These cores will provide a foundation for scientific exploration by the greater hydrate research community.

03 NATURAL GAS↗

DOE OSTI2018

UT-GOM2-1 Hydrate Pressure Coring Expedition Summary (Chapter 1. Expedition Summary)

The UT-GOM2-1 Hydrate Pressure Coring Expedition drilled two wells in Green Canyon Block 955 (GC 955) in the deepwater Gulf of Mexico: Hole GC 955 H002 (H002) and Hole GC 955 H005 (H005). 21 10 ft (3.05 m) pressure cores were attempted in and near the methane hydrate reservoir. In the first hole, H002, 1 of the 8 cores were recovered under pressure and there was 34% recovery of sediment (both pressurized and depressurized). In the second hole, H005, 12 of the 13 cores were recovered under pressure and there was 72% recovery of sediment. The pressure cores were imaged and logged under pressure. Samples were quantitatively degassed either on-board or on-shore to determine the hydrate concentration and the gas composition. Pore water analyses were performed on depressurized samples, and sediment samples were collected to enable characterization of the microbial community. 21 3.3 ft (1 m) vessels containing pressure core sections were returned to the University of Texas for storage, distribution, and further analysis. These cores will provide a foundation for scientific exploration by the greater hydrate research community. This is the initial expedition summary (preliminary expedition report).

03 NATURAL GAS↗

DOE OSTI2012

Uncertainty estimation of core safety parameters using cross-correlations of covariance matrix

An uncertainty estimation method for core safety parameters, for which measurement values are not obtained, is proposed. We empirically recognize the correlations among the prediction errors among core safety parameters, e.g., a correlation between the control rod worth and assembly relative power of corresponding position. Correlations of uncertainties among core safety parameters are theoretically estimated using the covariance of cross sections and sensitivity coefficients for core parameters. The estimated correlations among core safety parameters are verified through the direct Monte-Carlo sampling method. Once the correlation of uncertainties among core safety parameters is known, we can estimate the uncertainty of a safety parameter for which measurement value is not obtained. Furthermore, the correlations can be also used for the reduction of uncertainties of core safety parameters. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2012

A multi-group Monte Carlo core analysis method and its application in SCWR design

Complex geometry and spectrum have been the characteristics of many newly developed nuclear energy systems, so the suitability and precision of the traditional deterministic codes are doubtable while being applied to simulate these systems. On the contrary, the Monte Carlo method has the inherent advantages of dealing with complex geometry and spectrum. The main disadvantage of Monte Carlo method is that it takes long time to get reliable results, so the efficiency is too low for the ordinary core designs. A new Monte Carlo core analysis scheme is developed, aimed to increase the calculation efficiency. It is finished in two steps: Firstly, the assembly level simulation is performed by continuous energy Monte Carlo method, which is suitable for any geometry and spectrum configuration, and the assembly multi-group constants are tallied at the same time; Secondly, the core level calculation is performed by multi-group Monte Carlo method, using the assembly group constants generated in the first step. Compared with the heterogeneous Monte Carlo calculations of the whole core, this two-step scheme is more efficient, and the precision is acceptable for the preliminary analysis of novel nuclear systems. Using this core analysis scheme, a SCWR core was designed based on a new SCWR assembly design. The core output is about 1,100 MWe, and a cycle length of about 550 EFPDs can be achieved with 3-batch refueling pattern. The average and maximum discharge burn-up are about 53.5 and 60.9 MWD/kgU respectively. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2012

A search for minimum volume of Breed and Burn cores

The objective of the present study is to quantify the minimum volume a Breed and Burn (B and B) core can be designed to have and the corresponding burnup required for sustaining the breed-and-burn mode of operation based on neutronics; radiation damage constraints are ignored. The minimum radius for an idealized spherical B and B reactor is 136 cm or 110 cm for, respectively, 40% or 28% coolant volume fraction. The peak required burnup is about 25%. The minimum volume of a more realistic cylindrical B and B core is estimated to be only {approx}15% larger than that of the idealized spherical core but is only 43% of the volume of the medium-size B and B core previously designed to fit within the S-Prism reactor vessel. Thus it appears that SMR s can, in principle, be designed to have a B and B core. It was also found that the minimum volume B and B core does not necessarily coincide with the maximum permissible leakage from a core that can sustain the B and B mode of operation. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2013

One pass core design of a super fast reactor

One pass core design for Supercritical-pressure light water-cooled fast reactor (Super FR) is proposed. The whole core is cooled with upward flow in one through flow pattern like PWR. Compared with the previous two pass core design; this new flow pattern can significantly simplify the core concept. Upper core structure, coolant flow scheme as well as refueling procedure are as simple as in PWR. In one pass core design, supercritical-pressure water is at approximately 25.0 MPa and enters the core at 280 C. degrees and is heated up in one through flow pattern upwardly to the average outlet temperature of 500 C. degrees. Great density change in vertical direction can cause significant axial power offset during the cycle. Meanwhile, Pu accumulated in the UO{sub 2} fuel blanket assemblies also introduces great power increase during cycle, which requires large amount of flow for heat removal and makes the outlet temperature of blanket low at the beginning of equilibrium cycle (BOEC). To deal with these issues, some MOX fuel is applied in the bottom region of the blanket assembly. This can help to mitigate the power change in blanket due to Pu accumulation and to increase the outlet temperature of the blanket during cycle. Neutron transport and thermohydraulics coupled calculation shows that this design can satisfy the requirement in the Super FR principle for both 500 C. degrees outlet temperature and negative coolant void reactivity. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗