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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Power control system modification and simulation of CPR1000 - 181

Due to development of electric power system, the proportion of nuclear power and its needs for load follow operation have become large. Then there would be higher requirements to the power control ability of the nuclear power system. The axial power distribution may change a lot in the operation process and be affected by many factors. In particular, as the power change is performed within a load follow maneuver, several modifications occur in the core from a neutronic view point: the fuel and moderator temperature change, the xenon concentration and distribution are modified, the power distribution skewed axially, etc. These changes need to be adequately counterbalanced to keep both the core critical and the power distribution acceptable. The traditional approach in pressurized water reactors (PWRs) is compensating for the reactivity change due to the power variation by adjusting the soluble boron concentration and moving a limited number of control banks. However, dilution/boronation strategy becomes expensive for short time changes and leads to large volume of liquid effluent, so it is eager about a capability to perform load follow operation without changing soluble boron concentration. CPR1000, one of the main reactor types in China national development, is taken an example in this paper. It adopts a control method called Mode G, using G banks, N banks, R bank and soluble boron to perform the load follow control. According to the analysis of the physics and thermal principle, a two-node dynamic function model was built, putting the coupling coefficient and mutual influence into consideration. By the calculation of these transient parameter values which are acquired by the steady-state calculation of single channel, the core system model of CPR1000 is established. In order to carry out the load follow operation without the boron adjustment, named as BTP mode, the control banks were regrouped to control the average temperature by M banks and axial offset by AO bank. After that, the average temperature control system (M banks control system) and the axial offset control system (AO bank control system) are built. When the optimal control system is connected to the core model simulation platform, the BTP mode load follow operation of the modified CPR1000 is simulated in the end of the paper. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

Simulation and research of few-mode optical fiber DMD degradation due to geometry deviation from optimized form

This work presents an alternative fast and simple method for the design of a graded refractive index profile of silica few-mode optical fibers (FMFs) with enlarged core diameter that extremely improves mode effective area, and low differential mode delay (DMD). We demonstrate some results of refractive index profile optimization for 16-LP-mode FMF with enlarged core diameter up to 42 μm and mode effective area more 130 μm{sup 2} under DMD reduction less 120 ps/km all over “C”-band and less 40 ps/km at λ = 1550 nm region. We also propose approach for simulation of the deviation of “real” optical fiber geometry from the optimized form and rigorous method for analysis of large core complicated optical fiber. Here, FMF core asymmetrical ellipticity together with the refractive index profile distortions were considered. They were set and simulated by data from reports of the real commercially available laser-optimized multimode optical fibers of TIA/ISO Cat. OM2+/OM3 refractive index profile measurements, performed by lab optical fiber analyzer kit. We present results of researches of considered FMF DMD spectral curve degradation due to described core geometry deviation from the optimized form. It was noticed, that unlike to only refractive index local fluctuations, FMF core non-circularity strongly distorts higher-order mode field distribution that affects to spectral mode delay curves and may lead to critical total DMD increasing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Accelerating the Structure Exploration of Diverse Bi–Pt Nanoclusters via Physics‐Informed Machine Learning Potential and Particle Swarm Optimization

Bimetallic Bi–Pt nanoclusters exhibit diverse structural motifs, including core-shell, Janus, and mixed alloy configurations, due to the unique bonding characteristics between Bi and Pt atoms. Using density functional theory refinements from ChIMES physically machine-learned potential and CALYPSO particle swarm optimization global searches, 34 Bi20-Pt20 nanoclusters are systematically classified. The results reveal that Bi atoms predominantly occupy surface sites, driven by charge transfer effects. Cohesive energy trends alone prove insufficient for structure differentiation, necessitating a data-driven approach employing principal component analysis and K-means clustering. Furthermore, vibrational, electronic, and infrared spectral analyses provide additional insights into structure-property relationships. The findings offer an original framework for the automated classification and analysis of bimetallic nanoclusters, enhancing the understanding of their stability and functional properties.

bimetallic nanoparticles↗
DOE OSTI2012

Characterization of a new series of non-covalent proteasome inhibitors with exquisite potency and selectivity for the 20S [beta]5-subunit

The mammalian 26S proteasome is a 2500 kDa multi-catalytic complex involved in intracellular protein degradation. We describe the synthesis and properties of a novel series of non-covalent di-peptide inhibitors of the proteasome used on a capped tri-peptide that was first identified by high-throughput screening of a library of approx. 350000 compounds for inhibitors of the ubiquitin-proteasome system in cells. We show that these compounds are entirely selective for the {beta}5 (chymotrypsin-like) site over the {beta}1 (caspase-like) and {beta}2 (trypsin-like) sites of the 20S core particle of the proteasome, and over a panel of less closely related proteases. Compound optimization, guided by X-ray crystallography of the liganded 20S core particle, confirmed their non-covalent binding mode and provided a structural basis for their enhanced in vitro and cellular potencies. We demonstrate that such compounds show low nanomolar IC{sub 50} values for the human 20S {beta}5 site in vitro, and that pharmacological inhibition of this site in cells is sufficient to potently inhibit the degradation of a tetra-ubiquitin-luciferase reporter, activation of NF{Kappa}B (nuclear factor {Kappa}B) in response to TNF-{alpha} (tumor necrosis factor-{alpha}) and the proliferation of cancer cells. Finally, we identified capped di-peptides that show differential selectivity for the {beta}5 site of the constitutively expressed proteasome and immunoproteasome in vitro and in B-cell lymphomas. Collectively, these studies describe the synthesis, activity and binding mode of a new series of non-covalent proteasome inhibitors with unprecedented potency and selectivity for the {beta}5 site, and which can discriminate between the constitutive proteasome and immunoproteasome in vitro and in cells.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Optimization of viral resuspension methods for carbon-rich soils along a permafrost thaw gradient

Permafrost stores approximately 50% of global soil carbon (C) in a frozen form; it is thawing rapidly under climate change, and little is known about viral communities in these soils or their roles in C cycling. In permafrost soils, microorganisms contribute significantly to C cycling, and characterizing them has recently been shown to improve prediction of ecosystem function. In other ecosystems, viruses have broad ecosystem and community impacts ranging from host cell mortality and organic matter cycling to horizontal gene transfer and reprogramming of core microbial metabolisms. Here we developed an optimized protocol to extract viruses from three types of high organic-matter peatland soils across a permafrost thaw gradient (palsa, moss-dominated bog, and sedge-dominated fen). Three separate experiments were used to evaluate the impact of chemical buffers, physical dispersion, storage conditions, and concentration and purification methods on viral yields. The most successful protocol, amended potassium citrate buffer with bead-beating or vortexing and BSA, yielded on average as much as 2-fold more virus-like particles (VLPs) g –1 of soil than other methods tested. All method combinations yielded VLPs g –1 of soil on the 10 8 order of magnitude across all three soil types. The different storage and concentration methods did not yield significantly more VLPs g –1 of soil among the soil types. In conclusion, this research provides much-needed guidelines for resuspending viruses from soils, specifically carbon-rich soils, paving the way for incorporating viruses into soil ecology studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Synthesis and Characterization of Core-Shell Cu-Ru, Cu-Rh, and Cu-Ir Nanoparticles

Optimizing the use of expensive precious metals is critical to developing sustainable and low-cost processes for heterogeneous catalysis or electrochemistry. Here, we report a synthesis method that yields core-shell Cu-Ru, Cu-Rh, and Cu-Ir nanoparticles with the platinum-group metals segregated on the surface. The synthesis of Cu-Ru, Cu-Rh, and Cu-Ir particles allows maximization of the surface area of these metals and improves catalytic performance. Furthermore, the Cu core can be selectively etched to obtain nanoshells of the platinum-group metal components, leading to a further increase in the active surface area. Characterization of the samples was performed with X-ray absorption spectroscopy, X-ray powder diffraction, and ex situ and in situ transmission electron microscopy. CO oxidation was used as a reference reaction: the three core-shell particles and derivatives exhibited promising catalyst performance and stability after redox cycling. Furthermore, these results suggest that this synthesis approach may optimize the use of platinum-group metals in catalytic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Small Specimen Data from a High Temperature HFIR Irradiation Experiment

The HTV capsule is a High Flux Isotope Reactor (HFIR) target-rod capsule designed to operate at very high temperatures. The graphite containing section of the capsule (in core) is approximately 18 inches (457.2 mm) long and is separated into eight temperature zones. The specimen diameters within each zone are set to achieve the desired gas gap and hence design temperature (900 C, 1200 C or 1500 C). The capsule has five zones containing 0.400 inch (10.16 mm) diameter specimens, two zones containing 0.350 inch (8.89 mm) diameter specimens and one zone containing 0.300 inch (7.62 mm) diameter specimens. The zones have been distributed within the experiment to optimize the gamma heating from the HFIR core as well as minimize the axial heat flow in the capsule. Consequently, there are two 900 C zones, three 1200 C zones, and three 1500 C zones within the HTV capsule. Each zone contains nine specimens 0.210 0.002 inches (5.334 mm) in length. The capsule will be irradiated to a peak dose of 3.17 displacements per atom. The HTV specimens include samples of the following graphite grades: SGL Carbon s NBG-17 and NBG-18, GrafTech s PCEA, Toyo Tanso s IG-110, Mersen s 2114 and the reference grade H-451 (SGL Carbon). As part of the pre-irradiation program the specimens were characterized using ASTM Standards C559 for bulk density, and ASTM C769 for approximate Young s modulus from the sonic velocity. The probe frequency used for the determination of time of flight of the ultrasonic signal was 2.25 MHz. Marked volume (specimen diameter) effects were noted for both bulk density (increased with increasing specimen volume or diameter) and Dynamic Young s modulus (decreased with increasing specimen volume or diameter). These trends are extended by adding the property vs. diameter data for unirradiated AGC-1 creep specimens (nominally 12.5 mm-diameter x 25.4 mm-length). The relatively large reduction in Dynamic Young s Modulus was surprising given the trend for increasing density with increasing volume. The graphite-filler particle size was noted to be influential in the volume dependency data, with finer grained graphites showing the least specimen volume/diameter effect. Here the volume dependency trends are discussed in terms of the graphite s filler-particle size and texture.

graphite↗
DOE OSTI2018

On Maximal Hard-Core Thinnings of Stationary Particle Processes

The present paper studies existence and distributional uniqueness of subclasses of stationary hard-core particle systems arising as thinnings of stationary particle processes. These subclasses are defined by natural maximality criteria. We investigate two specific criteria, one related to the intensity of the hard-core particle process, the other one being a local optimality criterion on the level of realizations. In fact, the criteria are equivalent under suitable moment conditions. We show that stationary hard-core thinnings satisfying such criteria exist and are frequently distributionally unique. More precisely, distributional uniqueness holds in subcritical and barely supercritical regimes of continuum percolation. Additionally, based on the analysis of a specific example, we argue that fluctuations in grain sizes can play an important role for establishing distributional uniqueness at high intensities. Finally, we provide a family of algorithmically constructible approximations whose volume fractions are arbitrarily close to the maximum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Optimization of small long-life PWR based on thorium fuel

A conceptual design of small long-life Pressurized Water Reactor (PWR) using thorium fuel has been investigated in neutronic aspect. The cell-burn up calculations were performed by PIJ SRAC code using nuclear data library based on JENDL 3.2, while the multi-energy-group diffusion calculations were optimized in three-dimension X-Y-Z geometry of core by COREBN. The excess reactivity of thorium nitride with ZIRLO cladding is considered during 5 years of burnup without refueling. Optimization of 350 MWe long life PWR based on 5% {sup 233}U & 2.8% {sup 231}Pa, 6% {sup 233}U & 2.8% {sup 231}Pa and 7% {sup 233}U & 6% {sup 231}Pa give low excess reactivity.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Towards an Agent-Based Blackboard System for Reactor Design Optimization

The field of reactor design is rich with opportunities for applications of computational optimization algorithms; these applications can range from preliminary core design to reactor shuffling patterns. Many of these schemes rely on sets of previously generated solutions (sometimes referred to as “generations”) to inform future decisions. While it is important to build upon prior knowledge, this process requires a full generation of solutions to be formed before future solutions can be examined. Rather than relying on a generational scheme to perform an optimization, we propose using an agent-based approach in conjunction with a blackboard framework for performing reactor design optimizations. Utilizing an agent-based approach allows agents to perform tasks independently, while retaining the ability to build off of previous solutions. We develop an agent-based blackboard system (ABBS) for determining the Pareto front (PF) in sodium fast reactor design optimization problems and compared this with the Non-Dominated Sorting Genetic Algorithm II (NSGA-II). Our goal is to evaluate the viability of the ABBS in producing a PF that is comparable with the NSGA-II algorithm. The design space consists of the fuel height, fuel smear, and plutonium fraction in the core, and we seek to minimize the reactivity swing and plutonium mass, while maximizing the burnup. The diversity, coverage, and spread of the PFs generated by the two methods are examined, and the ABBS is able to converge to the same PF as the NSGA-II algorithm. These results show that the ABBS is able to find optimal designs that are similar to those found by the NSGA-II algorithm. We conclude our study by applying the ABBS to the design of a sodium-cooled fast reactor to dispose of weapons-grade plutonium. The ABBS finds a core design that can burn upwards of 17.5 kg of weapons-grade plutonium per year and degrade an additional 195 kg of weapons-grade plutonium per year into non-weapons-grade material.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2012

Imaging of high-energy x-ray emission from cryogenic thermonuclear fuel implosions on the NIF

Accurately assessing and optimizing the implosion performance of inertial confinement fusion capsules is a crucial step to achieving ignition on the NIF. We have applied differential filtering (matched Ross filter pairs) to provide broadband time-integrated absolute x-ray self-emission images of the imploded core of cryogenic layered implosions. This diagnostic measures the temperature- and density-sensitive bremsstrahlung emission and provides estimates of hot spot mass, mix mass, and pressure.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Static and Dynamic Frequency Scaling on Multicore CPUs

Dynamic voltage and frequency scaling (DVFS) adapts CPU power consumption by modifying a processor’s operating frequency (and the associated voltage). Typical approaches employing DVFS involve default strategies such as running at the lowest or the highest frequency, or observing the CPU’s runtime behavior and dynamically adapting the voltage/frequency configuration based on CPU usage. In this paper, we argue that many previous approaches suffer from inherent limitations, such as not account- ing for processor-specific impact of frequency changes on energy for different workload types. We first propose a lightweight runtime-based approach to automatically adapt the frequency based on the CPU workload, that is agnostic of the processor characteristics. We then show that further improvements can be achieved for affine kernels in the application, using a compile-time characterization instead of run-time monitoring to select the frequency and number of CPU cores to use. Our framework relies on a one-time energy characterization of CPU-specific DVFS profiles followed by a compile-time categorization of loop-based code segments in the application. These are combined to determine a priori of the frequency and the number of cores to use to execute the application so as to optimize energy or energy-delay product, outperforming runtime approach. Extensive evaluation on 60 benchmarks and five multi-core CPUs show that our approach systematically outperforms the powersave Linux governor, while improving overall performance.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2019

Structure and electronic properties of rare earth DOBDC metal–organic-frameworks

In our report, we apply density functional theory (DFT) to investigate rare-earth metal organic frameworks (RE-MOFs), RE 12 (μ 3 -OH) 16 (C 8 O 6 H 4 ) 8 (C 8 O 6 H 5 ) 4 (RE = Y, Eu, Tb, Yb), and characterize the level of theory needed to accurately predict structural and electronic properties in MOF materials with 4f-electrons. A two-step calculation approach of geometry optimization with spin-restricted DFT and large core potential (LCPs), and detailed electronic structures with spin-unrestricted DFT with a full valence potential + Hubbard U correction is investigated. Spin-restricted DFT with LCPs resulted in good agreement between experimental lattice parameters and optimized geometries, while a full valence potential is necessary for accurate representation of the electronic structure. The electronic structure of Eu-DOBDC MOF suggested a strong dependence on the treatment of highly localized 4f-electrons and spin polarization, as well as variation within a range of Hubbard corrections (U = 1–9 eV). For Hubbard corrected spin-unrestricted calculations, a U value of 1–4 eV maintains the non-metallic character of the band gap with slight deviations in f-orbital energetics. When compared with experimentally reported results, the importance of the full valence calculation and the Hubbard correction in correctly predicting the electronic structure is highlighted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Massively parallel X-ray scattering simulations

Although present X-ray scattering techniques can provide tremendous information on the nano-structural properties of materials that are valuable in the design and fabrication of energy-relevant nano-devices, a primary challenge remains in the analyses of such data. In this paper we describe a high-performance, flexible, and scalable Grazing Incidence Small Angle X-ray Scattering simulation algorithm and codes that we have developed on multi-core/CPU and many-core/GPU clusters. We discuss in detail our implementation, optimization and performance on these platforms. Our results show speedups of ~125x on a Fermi-GPU and ~20x on a Cray-XE6 24-core node, compared to a sequential CPU code, with near linear scaling on multi-node clusters. To our knowledge, this is the first GISAXS simulation code that is flexible to compute scattered light intensities in all spatial directions allowing full reconstruction of GISAXS patterns for any complex structures and with highresolutions while reducing simulation times from months to minutes.

Sarje, Abhinav↗
DOE OSTI2016

Plasmon-enhanced photocatalytic hydrogen production on Au/TiO 2 hybrid nanocrystal arrays

In recent years, hybrid nanostructure consisted of plasmonic metals and different dielectrics have attracted much attention for their intriguing plasmonic properties. Recent studies have also shown that by introducing plasmonic metals, the photocatalytic efficiency of semiconductor can improve via plasmon-enhanced light absorption. We have demonstrated excellent photocatalytic properties for hydrogen production using hexagonal close-packed core-shell Au/TiO 2 hybrid nanocrystal arrays. Under both ultra-violet and visible light, significant increase in the hydrogen production from methanol (20%) solution splitting was achieved with the hybrid Au/TiO 2 nanocrystal arrays in comparison with bare TiO 2 thin film as well as randomly distributed Au/TiO 2 nanocrystals. From the finite difference time domain (FDTD) simulation, the significant increase (up to 60%) in hydrogen production can be correlated to strong and optimum coupling of the enhanced electric field from localized surface plasmon resonance in Au/TiO 2 nanocrystal arrays. In addition to allowing more accurate measurement of plasmonic enhancement, the ordered nanostructures have been shown to be especially amenable to the systematic analysis of lateral coupling of plasmonically enhanced electric field. Finally, as a result, optimal structures with appropriate spacing of core-shell metal-dielectric nanocrystals, metal core size and dielectric shell thickness for maximum enhancement can be designed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Multi-objective Optimization Paradigm for Toroidal Inductors with Spatially Tuned Permeability

Spatially tuning core permeability of an electromagnetic device enables superior performance. A permeability profile can be heuristically selected to improve the flux distribution in a device with a given geometry, but in order to fully leverage the capacity of spatial dependent permeability engineering, the geometry and the permeability should be optimized simultaneously. The work herein presented sets forth a multi-physics design optimization paradigm that includes the permeability profile tuning in the context of an inductor design. This approach enables the determination of Pareto optimal fronts consisting of a set of optimal solutions against competing objectives (e.g. mass and loss) under imposed constraints. To this end, analytical solutions of the heat transfer and electromagnetic formulations are derived for toroidal inductors. The software implemented in Matlab 2018b is available online as an attachment to this paper.

42 ENGINEERING↗
DOE OSTI2016

A NEW ANALYSIS OF THE TWO CLASSICAL ZZ CETI WHITE DWARFS GD 165 AND ROSS 548. II. SEISMIC MODELING

We present the second of a two-part seismic analysis of the bright, hot ZZ Ceti stars GD 165 and Ross 548. In this second part, we report the results of detailed searches in parameter space for identifying an optimal model for each star that can account well for the observed periods, while being consistent with the spectroscopic constraints derived in our first paper. We find optimal models for each target that reproduce the six observed periods well within ∼0.3% on the average. We also find that there is a sensitivity on the core composition for Ross 548, while there is practically none for GD 165. Our optimal model of Ross 548, with its thin envelope, indeed shows weight functions for some confined modes that extend relatively deep into the interior, thus explaining the sensitivity of the period spectrum on the core composition in that star. In contrast, our optimal seismic model of its spectroscopic sibling, GD 165 with its thick envelope, does not trap/confine modes very efficiently, and we find weight functions for all six observed modes that do not extend into the deep core, hence accounting for the lack of sensitivity in that case. Furthermore, we exploit after the fact the observed multiplet structure that we ascribe to rotation. We are able to map the rotation profile in GD 165 (Ross 548) over the outermost ∼20% (∼5%) of its radius, and we find that the profile is consistent with solid-body rotation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Performance modeling of microsecond scale biological molecular dynamics simulations on heterogeneous architectures

Performance improvements in biomolecular simulations based on molecular dynamics (MD) codes are widely desired. Unfortunately, the factors, which allowed past performance improvements, particularly the microprocessor clock frequencies, are no longer increasing. Hence, novel software and hardware solutions are being explored for accelerating performance of widely used MD codes. In this paper, we describe our efforts on porting, optimizing and tuning of Large-scale Atomic/Molecular Massively Parallel Simulator, a popular MD framework, on heterogeneous architectures: multi-core processors with graphical processing unit (GPU) accelerators. Our implementation is based on accelerating the most computationally expensive non-bonded interaction terms on the GPUs and overlapping the computation on the CPU and GPUs. This functionality is built on top of message passing interface that allows multi-level parallelism to be extracted even at the workstation level with the multi-core CPUs and allows extension of the implementation on GPU-enabled clusters. We hypothesize that the optimal benefit of heterogeneous architectures for applications will come by utilizing all possible resources (for example, CPU-cores and GPU devices on GPU-enabled clusters). Benchmarks for a range of biomolecular system sizes are provided, and an analysis is performed on four generations of NVIDIA's GPU devices. On GPU-enabled Linux clusters, by overlapping and pipelining computation and communication, we observe up to 10-folds application acceleration in multi-core and multi-GPU environments illustrating significant performance improvements. Detailed analysis of the implementation is presented that allows identification of bottlenecks in algorithm, indicating that code optimization and improvements on GPUs could allow microsecond scale simulation throughput on workstations and inexpensive GPU clusters, putting widely desired biologically relevant simulation time-scales within reach of a large user community. In order to systematically optimize simulation throughput and to enable performance prediction, we have developed a parameterized performance model that will allow developers and users to explore the performance potential of future heterogeneous systems for biological simulations.

Agarwal, Pratul K.↗