Validating the performance of correlated fission multiplicity implementation in radiation transport codes with subcritical neutron multiplication benchmark experiments
Not Available
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
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Results for “benchmarks”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Lattice physics calculations using the embedded self-shielding method in polaris, Part II: Benchmark assessment
Polaris is a 2D multigroup lattice physics capability in the SCALE code system used for the analysis of light water reactor fuel designs. In this work, verification and validation results of Polaris in SCALE 6.2 are presented. The SCALE/KENO continuous-energy Monte Carlo code is used as a reference to compare the results of more than 2,000 combinations of pressurized water reactor and boiling water reactor lattice designs and state points. Radiochemical assay measurements were also used to assess the accuracy of depletion calculations. Results show that Polaris, with ENDF/B-VII.1 cross section library, produces accurate lattice physics data for core simulators.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Benchmarking performance: A round-robin testing for liquid alkaline electrolysis
Not Available
08 HYDROGEN↗
Combined DNA Damage Repair Interference and Ion Beam Therapy: Development, Benchmark, and Clinical Implications of a Mechanistic Biological Model
Our purpose was to develop a mechanistic model that describes and predicts radiation response after combined DNA damage repair interference (DDRi) and particle radiation therapy.
62 RADIOLOGY AND NUCLEAR MEDICINE↗
Precise Lifetime Measurements in Light Nuclei for Benchmarking Modern Ab-initio Nuclear Structure Models
A new generation of ab-initio calculations, based on realistic two- and three-body forces, is having a profound impact on our view of how nuclei work. To improve the numerical methods, and the parameterization of 3-body forces, new precise data are needed. Electromagnetic transitions are very sensitive to the dynamics which drive mixing between configurations. We have made a series of precise (< 3%) measurements of electromagnetic transitions in the A=10 nuclei {sup 10}C and {sup 10}Be by using the Doppler Shift Attenuation method carefully. Many interesting features can be reproduced including the strong α clustering. New measurements on {sup 8}Be and {sup 12}Be highlight the interplay between the alpha clusters and their valence neutrons.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Material Activation Benchmark Experiments at the NuMI Hadron Absorber Hall in Fermilab
In our previous study, double and mirror symmetric activation peaks found for Al and Au arranged spatially on the back of the Hadron absorber of the NuMI beamline in Fermilab were considerably higher than those expected purely from muon-induced reactions. From material activation bench-mark experiments, we conclude that this activation is due to hadrons with energy greater than 3 GeV that had passed downstream through small gaps in the hadron absorber.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Benchmark Experiment of Dose Rate Distributions Around the Gamma Knife Medical Apparatus
Dose rate measurements around a gamma knife apparatus were performed by using an ionization chamber. Analyses have been performed by using the Monte Carlo code MCNP-5. The nuclear library used for the dose rate distribution of {sup 60}Co was MCPLIB04. The calculation model was prepared with a high degree of fidelity, such as the position of each Cobalt source and shielding materials. Comparisons between measured results and calculated ones were performed, and a very good agreement was observed. It is concluded that the Monte Carlo calculation method with its related nuclear data library is very effective for such a complicated radiation oncology apparatus.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Recent Advances in Immobilizing and Benchmarking Molecular Catalysts for Artificial Photosynthesis
Transition metal complexes have been widely used as catalysts or chromophores in artificial photosynthesis. Traditionally, they are employed in homogeneous settings. Despite their functional versatility and structural tunability, broad industrial applications of these catalysts are impeded by the limitations of homogeneous catalysis such as poor catalyst recyclability, solvent constraints (mostly organic solvents), and catalyst durability. Over the past few decades, researchers have developed various methods for molecular catalyst heterogenization to overcome these limitations. Here, in this review, we summarize recent developments in heterogenization strategies, with a focus on describing methods employed in the heterogenization process and their effects on catalytic performances. Alongside the in-depth discussion of heterogenization strategies, this review aims to provide a concise overview of the key metrics associated with heterogenized systems. We hope this review will aid researchers who are new to this research field in gaining a better understanding.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A Procedural Framework for Benchmarking Biofoundry Capabilities
Not Available
59 BASIC BIOLOGICAL SCIENCES↗
A Practical Probabilistic Benchmark for AI Weather Models
Since the weather is chaotic, it is necessary to forecast an ensemble of future states. Recently, multiple AI weather models have emerged claiming breakthroughs in deterministic skill. Unfortunately, it is hard to fairly compare ensembles of AI forecasts because variations in ensembling methodology become confounding and the baseline data volume is immense. We address this by scoring lagged initial condition ensembles—whereby an ensemble can be constructed from a library of deterministic hindcasts. This allows the first parameter‐free intercomparison of leading AI weather models' probabilistic skill against an operational baseline. Lagged ensembles of the two leading AI weather models, GraphCast and Pangu, perform similarly even though the former outperforms the latter in deterministic scoring. These results are elaborated upon by sensitivity tests showing that commonly used multiple time‐step loss functions damage ensemble calibration.
54 ENVIRONMENTAL SCIENCES↗
Electronic structure analysis and DFT benchmarking of Rydberg-type alkali-metal-crown ether, -cryptand, and -adamanzane complexes
Density functional theory (DFT) and electron propagator theory (EPT) calculations were performed to study ground and excited electronic structures of alkali-metal (M) coordinated 9-crown-3, 24-crown-8, [2.1.1]cryptand, o-Me 2 -1.1.1, and 3 6 Adamanzane complexes. Each complex bears an expanded electron in the periphery and occupies diffuse 1p-, 1d-, 1f-type molecular orbitals (or superatomic 1P, 1D, 1F orbitals) in excited electronic states. The calculated superatomic shell model of the M(9-crown-3) 2 is 1S, 1P, 1D, 1F, 2S, 2P, 2D, 1G and it is held by all other complexes up to the studied 1F level. Due to the highly diffuse nature of the electron, the ionization energies of these complexes are significantly lower (1.6–2.0 eV) and hence these complexes belong to the superalkali category. Further, the ab initio EPT ionization energy and the excitation energies of the Li(9-crown-3) 2 were used to evaluate DFT errors associated with a series of exchange correlation functionals that span multiple rungs of Jacob's ladder (i.e., GGA, meta-GGA, global GGA hybrid, meta-GGA hybrid, range-separated hybrid, double-hybrid). Among these, the best performing functional is the range-separated hybrid CAM-B3LYP and the errors are within 6% of high-level ab initio EPT results. The accuracy of CAM-B3LYP is indeed transferable to similar complexes and hence the findings are expected to accelerate the progression of studies of Rydberg-type systems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Interactions of model biomolecules. Benchmark CC calculations within MOLCAS
We present results using the OVOS approach (Optimized Virtual Orbitals Space) aimed at enhancing the effectiveness of the Coupled Cluster calculations. This approach allows to reduce the total computer time required for large-scale CCSD(T) calculations about ten times when the original full virtual space is reduced to about 50% of its original size without affecting the accuracy. The method is implemented in the MOLCAS computer program. When combined with the Cholesky decomposition of the two-electron integrals and suitable parallelization it allows calculations which were formerly prohibitively too demanding. We focused ourselves to accurate calculations of the hydrogen bonded and the stacking interactions of the model biomolecules. Interaction energies of the formaldehyde, formamide, benzene, and uracil dimers and the three-body contributions in the cytosine – guanine tetramer are presented. Other applications, as the electron affinity of the uracil affected by solvation are also shortly mentioned.
74 ATOMIC AND MOLECULAR PHYSICS↗
Erratum: “Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations” [J. Chem. Phys. 140, 104105 (2014)]
No abstract prepared.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights
We consider several spin-unrestricted random-phase approximation (RPA) variants for calculating correlation energies, with and without range separation, and test them on datasets of atomization energies and reaction barrier heights. We show that range separation greatly improves the accuracy of all RPA variants for these properties. Moreover, we show that a RPA variant with exchange, hereafter referred to as RPAx-SO2, first proposed by Szabo and Ostlund [J. Chem. Phys. 67, 4351 (1977)] in a spin-restricted closed-shell formalism, and extended here to a spin-unrestricted formalism, provides on average the most accurate range-separated RPA variant for atomization energies and reaction barrier heights. Since this range-separated RPAx-SO2 method had already been shown to be among the most accurate range-separated RPA variants for weak intermolecular interactions [J. Toulouse et al., J. Chem. Phys. 135, 084119 (2011)], this works confirms range-separated RPAx-SO2 as a promising method for general chemical applications.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Erratum: “Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights” [J. Chem. Phys. 142, 154123 (2015)]
No abstract prepared.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗