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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The bond energy of UN + : Guided ion beam studies of the reactions of U + with N 2 and NO

In this work, a guided ion beam tandem mass spectrometer was used to study the reactions of U + with N 2 and NO. Reaction cross sections were measured over a wide range of energy for both systems. In each reaction, UN + is formed by an endothermic process, thereby enabling the direct measurement of the threshold energy and determination of the UN + bond dissociation energy. For the reaction of U + + N 2 , a threshold energy (E 0 ) of 4.02 ± 0.11 eV was measured, leading to D 0 (UN + ) = 5.73 ± 0.11 eV. The reaction of U + + NO yields UO + through an exothermic, barrierless process that proceeds with 94 ± 23% efficiency at the lowest energy. Analysis of the endothermic UN + cross section in this reaction provides E 0 = 0.72 ± 0.11 eV and, therefore, D 0 (UN + ) = 5.78 ± 0.11 eV. Averaging the values obtained from both reactions, we report D 0 (UN + ) = 5.76 ± 0.13 eV as our best value (uncertainty of two standard deviations). Combined with precise literature values for the ionization energies of U and UN, we also derive D 0 (UN) = 5.86 ± 0.13 eV. Both bond dissociation energies agree well with high-level theoretical treatments in the literature. The formation of UN + in reaction of U + with NO also exhibits a considerable increase in reaction probability above ~3 eV. Theory suggests that this may be consistent with the formation of UN + in excited quintet spin states, which we hypothesize are dynamically favored because the number of 5f electrons in reactants and products is conserved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Progress Towards the Reality of Low-Temperature Critical Experiments with Low-Temperature TEX

Integral benchmarks for criticality safety do not exist below room temperature. Incredible support for below room temperature benchmarks is present across the international community. Validation of low-temperature neutron cross sections is necessary to verify any operation at temperatures below room temperature which is typically observed in environments far from the equator. For example, a fissile material transportation truck may routinely observe ambient temperatures down to -40°C, which is the lower temperature bound of the normal conditions of transportation defined in the United States Title 10 Code of Federal Regulations §71.71c2. Similarly, the IAEA, which contains 176 member states, has the same requirement for subcriticality for fissile material transportation. Additionally, sub-room temperature benchmarks can validate newly produced cross sections, that include novel thermal scattering laws, from North Carolina State University. A six-case experiment designed based off the TEX-HEU baseline experiments has been proposed utilizing a chilled vacuum chamber capable of cooling the HEU stack down to -50°C. The six proposed configurations span the entire neutron fission energy range and can be tested at intermediate temperatures between room temperature and -40°C. Of the six configurations, the fastest case utilizes nearly 135 kg of HEU. Understanding the system is required prior to critical experiment operations. In order to test the functionality of the system, testing with surrogate fuel materials has been conducted. The following discusses the design of the low temperature TEX (LT-TEX) experiment as well as the progress made via surrogate testing towards a reality in which low-temperature integral benchmarks exist in the International Criticality Safety Benchmark Evaluation Project (ICSBEP).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Improved pore network models to simulate single-phase flow in porous media by coupling with lattice Boltzmann method

In this paper, different pore network models to simulate single-phase flow in porous media are built and their accuracy is evaluated. In addition to the conventional pore network model (CPNM) which consists of regular pore bodies and throat bonds, three improved pore network models (IPNMs) are developed allowing to better describing the real pore and throat geometry. The first improved pore network model (IPNM1) replaces the regular throat bond with a throat bond showing the real throat cross section. The second improvement (IPNM2) uses a series of sub-throat bonds with varying cross sections to better describe the real throat geometry, which is firstly proposed in this paper. The third model (IPNM3) extracts the real pore-throat-pore geometry without simplification. The conductance of fluid flow through these more realistic throat bonds is calculated by the lattice Boltzmann method (LBM). The accuracy and computational efficiency of the different pore network models are evaluated taking the LBM simulation over the whole porous medium as reference solution. The global permeability and detailed pressure distributions in the pores for the different pore network models are validated. The results show that the accuracy of the pore network model increases from CPNM to IPNM3, but at the expense of increasing computational cost. This study suggests that IPNM3 can replace a whole-domain LBM simulation with similar accuracy but much lower computational cost. As a first-order approximation the newly proposed IPNM2 is suggested as good compromise between accuracy and computational cost.

42 ENGINEERING↗
DOE OSTI2022

Particulate Fuel Modeling of MC 2 -3 using Iterative Local Spatial Self-shielding Method

We report a new spatial self-shielding method for particulate fuels has been developed based on disadvantage factors and implemented in the MC 2 -3 code. This method named the iterative local spatial self-shielding (ILSS) method considers the shadowing effect of randomly distributed particles on spatial self-shielding in particles through a homogenized composition region added outside the particle of interest at the center. The self-shielded cross sections of the central particle are determined iteratively since they are used in determining the cross sections of the homogenized composition region. The ILSS method was verified for infinite stochastic medium problems of single and multiple types of particles, VHTR unit cell problems, and HTTR assembly problems. The verification test results show that the ILSS method accurately predicts the stochastic particle shadowing effect and reaction rates in particles, whereas the regular array model and the stochastic collision probability method underpredict the particle shadowing effect and overestimate reaction rates in particles.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Experiments with neutron induced neutron emission from U-235, Pu-239, and graphite

A neutron induced neutron emission experiment was conducted as the Los Alamos Neutron Science Center (LANSCE) facility at Los Alamos National Laboratory (LANL). In this experiment, a sample was placed in a well collimated neutron beam and was surrounded by an array of 28 fast neutron detectors (EJ-309). The experiment was performed with a neutron flight path of 21.5 m from the source to the sample, and 1 m from the sample to the detectors. The neutron emission from the sample was measured as a function of neutron time of flight covering an incident energy range from 0.7- 20 MeV. The samples included U-235, Pu-239, carbon (graphite), and blanks that matched the encapsulation of the sample. The measured samples were constantly cycled in and out of the neutron beam. This type of experiment measures neutron emission from all reactions occurring in the sample such as fission and elastic and inelastic scattering. Similar to the methodology previously developed at RPI, the measurements were compared with detailed simulations of the experiment using different cross section evaluations for the sample. The observed differences can be attributed to the evaluated neutron cross section and angular distributions. The carbon sample was used as a reference to validate both the experiment and simulation methodology and showed good agreement between experiments and simulations. A review of the experimental setup, analysis methods, and some of the results will be presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Recent advances in the quantification of uncertainties in reaction theory

Uncertainty quantification has become increasingly more prominent in nuclear physics over the past several years. In few-body reaction theory, there are four main sources that contribute to the uncertainties in the calculated observables: the effective potentials, approximations made to the few-body problem, structure functions, and degrees of freedom left out of the model space. In this work, we illustrate some of the features that can be obtained when modern statistical tools are applied in the context of nuclear reactions. This work consists of a summary of the progress that has been made in quantifying theoretical uncertainties in this domain, focusing primarily on those uncertainties coming from the effective optical potential as well as their propagation within various reaction theories. We use, as the central example, reactions on the doubly-magic stable nucleus 40 Ca, namely neutron and proton elastic scattering and single-nucleon transfer 40 Ca(d,p) 41 Ca. First, we show different optimization schemes used to constrain the optical potential from differential cross sections and other experimental constraints; we then discuss how these uncertainties propagate to the transfer cross section, comparing two reaction theories. Finally, we finish by laying out our future plans.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

The cosmic-ray positron excess and its imprint in the Galactic gamma-ray sky

Abstract We study the origin of the positron excess observed in the local cosmic-ray spectrum at high energies, and relate it to the cosmic rays and gamma-ray emission across the entire Galaxy. In particular, we explore the hypothesis of a single, dominant source accountable for primary electron-positron pairs. Since we are agnostic about the physical nature of the underlying source population, we consider four models that are representative of young pulsars, old stars (as a tracer of millisecond pulsars), and annihilating dark matter particles. In the dark matter hypothesis, we consider both a cored and a cuspy model for the halo in the Milky Way. Then, we compare the associated gamma-ray sky maps withFermi-LAT data. We find that the emission arising from pulsar wind nebulae is fairly concentrated near the mid plane, and therefore additional cosmic-ray sources must be invoked to explain the emission at the center of the Galaxy. If the local positron excess were mainly due to millisecond pulsars, inverse Compton scattering by the particles injected would naturally account for a non-negligible fraction of the central gamma-ray emission. The same process would lead to a tension for a standard NFW dark matter profile, exceeding the gamma-ray data by almost a factor of 2 in some regions of the Galaxy. Although the results for an isothermal, cored profile are in agreement with these data, the cross section needed in both cases is around 2 orders of magnitude above the thermal cross-section, disfavouring the dark matter interpretation.

Astronomy & Astrophysics↗
DOE OSTI2022

Development of nuclear data processing code FRENDY version 2

Nuclear data processing is an important interface between an evaluated nuclear data library and neutronics calculation codes. JAEA has been developed the new nuclear data processing code FRENDY from 2013. FRENDY version 1 generates the ACE files used for the continuous-energy Monte Carlo codes including PHITS, Solomon, Serpent,and MCNP and it was released as the open-source software under the 2-clause BSD license in 2019.After we released FRENDY version 1, many functions, e.g., the multi-group neutron cross-section library generation, the statistical uncertainty quantification of the probability tables for unresolved resonance cross-section, the 'perturbation' of the ACE file for uncertainty quantification, and the modification of the ENDF-6 formatted nuclear data file, have been developed. We released FRENDY version 2 including these functions. The present paper gives an overview of FRENDY and presents features of new functions implemented in FRENDY version 2. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

An Indirect Search for Weakly Interacting Massive Particles in the Sun Using Upward-going Muons in NOvA

I present the first Dark Matter search results using the full data set collected with the upward-going muon trigger in NOvA. Weakly Interactive Massive Particles (WIMPs) are a theoretical non-baryonic form of Dark Matter. The nature of Dark Matter is one of the most exciting open questions in modern physics. Though its existence can be inferred by astrophysical evidence, its properties are not yet understood. If we assume that Dark Matter particles can produce Standard Model particles through their interactions, an indirect search can help shed light on this mystery.The NOvA collaboration has built a 14 kton, fine-grained, low-Z, total absorption tracking calorimeter at an off-axis angle to the NuMI neutrino beam. Even though the detector is optimized to observe electron neutrino appearance from a muon neutrino beam, it has a unique potential for more exotic searches given its excellent granularity and energy resolution and relatively low-energy neutrino thresholds. In fact, with an efficient upward-going muon trigger and sufficient background suppression offline, NOvA is capable of a competitive indirect Dark Matter search for low-mass WIMPs.The idea of the upward-going muon trigger is first to select high-quality muon tracks, then use the timing information of all of the hits of each track to estimate directionality. In this way, the background flux is suppressed by more than a factor of 10^5 at trigger level to a rate of approximately 1 Hz. To further optimize this search, we use only upward-going muons that point to the Sun, so our search occurs at night when the Sun is on the other side of the Earth. This strategy also allows us to use the time when the Sun is above the horizon as a control region to estimate the background. Ultimately, implementation of a cut based and maximum likelihood analysis provides a powerful tool for rejecting background and selecting a sample of neutrino-induced upward-going muons. The overall background rejection power achieved by the analysis is substantial and impressive. Starting with approximately 150,000 events per second, we reduced it to 40 events per year. Since no statistically significant excess was found, a 90\% C.L. upper limit on the expected muon flux of upward-going muons has been set using the upper limit on the number of events given the number of observed events in the signal region. Lastly, by assuming the theory behind the upward-going muon flux, a limit on the WIMP-nucleon spin-dependent cross-section in the Sun was estimated. Although the limits on the spin-dependent cross-section do not appear to be competitive with previous indirect Dark Matter searches, the upward-going muon flux limits are promising. The upward-going muon flux limits could extend these results to a broader class of models that are not specific to the dark matter theory but produce upward-going muons, leading to competitive results.

Principato, Cristiana↗
DOE OSTI2024

Laser-heated Pedestal Growth and Raman DTS for Harsh-environment Applications

Fibers composed of single crystal (SC) materials are mechanically, thermally, and chemically robust to harsh conditions, and thus attractive for sensing applications in harsh environments. However, SC fibers grown via the laser-heated pedestal growth (LHPG) technique do not intrinsically have a functional cladding layer. We investigate self-segregation of dopants in a crystal matrix within a SC fiber. Ti and Cr dopants within a sapphire matrix were grown via the LHPG method. Cross-sectional dopant concentrations were measured via electron-probe micro-analysis (EPMA). The cross-sectional constituent profiles and resulting transmissivities were characterized as a function of growth parameters.

Lander, Gary↗
DOE OSTI2026

Inclusive Charged-Current Electron Neutrino Interactions in SBND

The Short-Baseline Near Detector (SBND), a 112 ton liquid argon time projection chamber (LArTPC), is the near detector of the Short- Baseline Neutrino Program at Fermilab. Due to its proximity to the Booster Neutrino Beam target, SBND has already seen a record-breaking number of electron neutrino interactions on argon. We present preliminary results from SBND’s differential inclusive electron neutrino charged-current analysis from our first year of beam data, selecting over 2,000 interactions. This analysis will present the largest sample of electron neutrinos on argon to date, as well as the first differential cross section measurement of electron neutrinos. This poster will give an overview of the selection, cross-section extraction, and demonstrate SBND’s detector and electromagnetic shower reconstruction performance through data/MC comparisons.

Tung, Lynn [Chicago U.]↗
DOE OSTI2026

Non-Neutron Transmutation of Used Nuclear Fuel (Final Report)

The primary goal of this study is to develop a national facility concept for transmuting long-lived fission products (LLFP) to substantially reduce the disposal impact by minimizing the need for a geologic-timescale repository. As a charter for this study, the national transmutation facility was required to reduce the radiotoxicity and decay heat of LLFP isotopes by at least 90% relative to their values at discharge from a commercial LWR, while consuming less than 10% of the reactor's energy. The identified LLFP isotopes are Se-79, Zr-93, Tc-99, I-129, Sn-126, and Cs-135, whose radiotoxicity is about 99% of the total radiotoxicity of all fission products at 1,000 years. Approximately ~72 kg of LLFPs is discharged every year from a 1,000 MWe commercial or advanced nuclear reactor. First, LLFP transmutation options with non-neutron beams (photons and protons) were explored. The study concluded that LLFP transmutation is feasible with high-energy, high-intensity photons or protons, but impractical on an engineering scale due to low transmutation rates and the high energy requirements to produce the desired photon or proton beams. As alternatives, LLFP transmutation options with neutrons from fission, fusion, and spallation reactions were additionally explored. The transmutation options using advanced critical reactors are attractive only for selective LLFP isotopes because the production rates of several LLFP isotopes (Zr-93, Sn-126, and Cs-135) from fission reactions are larger than the transmutation rates. The transmutation options with only spallation neutrons are favorable to transmute all LLFP isotopes, but as a tradeoff, the net transmutation rates are reduced. The national transmutation facility concept was developed following an exploration of transmutation options using various incident particles. The proposed national LLFP transmutation comprises a dedicated molten-salt reactor (MSR), a proton accelerator, and a spallation neutron-based transmuter. The MSR power was set at 300 MWt and 120 MWe, with the thermal power approximately 10% of that of a commercial 1,000 MWe PWR. The electricity generated by the MSR powers the accelerator and transmuter. The accelerator produces 1 GeV, 30 mA protons, which are introduced into the spallation neutron-based transmuter. The spallation neutron-based transmuter consists of a central spallation target and LLFP target pins merged in a heavy water tank. The six LLFP isotopes are separated into two groups. Tc-99, I-129, and Se-79, having larger neutron cross sections, belong to group A, while Zr-93, Sn126, and Cs-135, having smaller neutron cross sections, belong to group B. Then, for effective transmutation, LLFPs in groups A and B are transmuted in the dedicated MSR and in a spallation neutron-based transmuter, respectively. The estimated capital cost of the national transmutation facility is approximately $\$$3.1B, and its annual O&M cost is expected to be ~$\$$182M. Radiotoxicity and decay heat of LLFPs were calculated and compared with those of the original LLFPs. It was assumed that the targets were made with elementwise LLFP rather than isotopic LLFP, owing to the potentially high cost of isotopic separation from used nuclear fuels. The decay heat of LLFPs can be reduced by more than 90% using a single national transmutation facility. However, radiotoxicity decreases by 79–84%, which does not meet the transmutation performance requirement, primarily because Cs-135 is produced rather than depleted. Thus, to meet the design requirement, Cs-135 should be separated from other Cs isotopes and irradiated in a spallation neutron-based transmuter. Then, radiotoxicity decreases by ~92%.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Reanalysis of the top-quark pair hadroproduction and a precise determination of the top-quark pole mass at the LHC *

In this study, we calculate the $t\bar{t}$ pQCD production cross-section at the NNLO and determine the top-quark pole mass from recent measurements at the LHC at the center-of-mass energy $\sqrt{S}=13$ TeV to a high precision by applying the principle of maximum conformality (PMC). The PMC provides a systematic method that rigorously eliminates QCD renormalization scale ambiguities by summing the nonconformal $\beta$ contributions into the QCD coupling constant. The PMC predictions satisfy the requirements of renormalization group invariance, including renormalization scheme independence, and the PMC scales accurately reflect the virtuality of the underlying production subprocesses. By using the PMC, an improved prediction for the $t\bar{t}$ production cross-section is obtained without scale ambiguities, which in turn provides a precise value for the top-quark pole mass. Moreover, the prediction of PMC calculations that the magnitudes of higher-order PMC predictions are well within the error bars predicted from the known lower-order has been demonstrated for the top-quark pair production. The resulting determination of the top-quark pole mass, $m_t^{\rm{pole}}=172.5\pm1.4$ GeV, from the LHC measurement at $\sqrt{S}=13$ TeV agrees with the current world average cited by the Particle Data Group (PDG). The PMC prediction provides an important high-precision test of the consistency of pQCD and the SM at $\sqrt{S}=13$ TeV with previous LHC measurements at lower CM energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Preliminary Monte Carlo and Thermal Hydraulic Analysis using a Hybrid ETF-Corrected-Diffusion Prediction Block

This paper builds upon previous work to accelerate the Picard iteration (PI) method typically applied for coupled Monte Carlo-Thermal hydraulic (MC-TH) solutions. Previously, the use of the generalized transfer functions (GTFs) to predict variation in macroscopic cross sections following a perturbation in TH properties was demonstrated for a subset of simple 3D problems. In addition, the reduced-order transport prediction block relied on the first order perturbation (FOP) method, which was shown to have computational overheads. Recent work replaced the FOP block with a 1-group nodal diffusion solver to eliminate these overheads. While the use of diffusion is desirable for large-scale problems, the new solver introduces significant homogenization error. This work aims to address this issue by using the Jacobian-Free Newton Krylov (JFNK) method to generate a set of super homogenization (SPH) factors to improve the accuracy of the diffusion solution. The SPH factors will be used in conjunction with an improved cross section prediction method – the expanded transfer function (ETF) method – to produce a highly accurate flux prediction for an axial 1D boiling water reactor (BWR) pincell following a large perturbation in moderator density. The ETF-corrected diffusion (ETF-CD) block is shown to be highly accurate for the 1D test case. Future work will investigate the accuracy of the method for a realistic 3D pressurized water reactor core.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Mixed quantum/classical theory for rotational energy exchange in symmetric-top-rotor + linear-rotor collisions and a case study of the ND 3 + D 2 system

The extension of mixed quantum/classical theory (MQCT) to describe collisional energy transfer is developed for a symmetric-top-rotor + linear-rotor system and is applied to ND 3 + D 2 . State-to-state transition cross sections are computed in a broad energy range for all possible processes: when both ND 3 and D 2 molecules are excited or both are quenched, when one is excited while the other is quenched and vice versa, when the ND 3 state changes its parity while D 2 is excited or quenched, and when ND 3 is excited or quenched while D 2 remains in the same state, ground or excited. In all these processes the results of MQCT are found to approximately satisfy the principle of microscopic reversibility. For a set of sixteen state-to-state transitions available from the literature for a collision energy of 800 cm –1 the values of cross sections predicted by MQCT are within 8% of accurate full-quantum results. A useful time-dependent insight is obtained by monitoring the evolution of state populations along MQCT trajectories. It is shown that, if before the collision, D 2 is in its ground state, the excitation of ND 3 rotational states proceeds through a two-step mechanism in which the kinetic energy of molecule–molecule collision is first used to excite D 2 and only then is transferred to the excited rotational states of ND 3 . Finally, it is found that both potential coupling and Coriolis coupling play important roles in ND 3 + D 2 collisions.

inelastic cross-sections↗
DOE OSTI2025

Nuclear excitation functions for medical isotope production: Targeted radionuclide therapy via nat IR$(d, x)$ 193m Pt

193m Pt is an Auger emitting radionuclide which may have therapeutic potential, particularly when labeled to the chemotherapeutic drug cisplatin. One challenge to broader explorations of its clinical potential is the need for production routes with high specific activity. As part of a larger campaign to address gaps in reaction data for emerging medical radionuclides, this work seeks to characterize the nat Ir(d,x) reactions as a potential production pathway for 193m Pt. A stacked target irradiation, consisting of natural iridium, iron, nickel, and copper foils, was performed using a 33 MeV deuteron beam at the Lawrence Berkeley National Laboratory 88-Inch Cyclotron. This measurement, along with previous experimental data, suggests an energy window between 11 to 18 MeV to maximize the production and radiopurity of 193m Pt. This experiment has yielded cross sections for 43 channels of deuteron-induced reactions from threshold to 30 MeV, including the first experimental results of nat Ir(d,x) 188m1+g,190m1+g Ir (cumulative), nat Ni(d,x) 56,57,58 m,58g Co (independent), nat Cu(d,x) 61 Co (cumulative) and nat Fe(d,x) 53 Fe, 48 V (cumulative). The results were compared with literature data, the TENDL-2023 database, and default theoretical calculations from the TALYS-2.04, CoH-3.6.0, EMPIRE 3.2.3, and ALICE-2020 reaction modeling codes. Here, this work presents another example of the lack of predictive capabilities for this set of modern nuclear-reaction modeling codes, and highlights the unsatisfactory modeling of experimental cross sections. Experimental data are important to improve the codes in general, and new experimental results can be used to improve the models. Finally, this measurement has revealed the need for an updated evaluation of the nat Cu(d,x) 63 Zn deuteron monitor reaction.

193mPt↗
DOE OSTI2024

Machine Learning Framework for Conotoxin Class and Molecular Target Prediction

Conotoxins are small and highly potent neurotoxic peptides derived from the venom of marine cone snails which have captured the interest of the scientific community due to their pharmacological potential. These toxins display significant sequence and structure diversity, which results in a wide range of specificities for several different ion channels and receptors. Despite the recognized importance of these compounds, our ability to determine their binding targets and toxicities remains a significant challenge. Predicting the target receptors of conotoxins, based solely on their amino acid sequence, remains a challenge due to the intricate relationships between structure, function, target specificity, and the significant conformational heterogeneity observed in conotoxins with the same primary sequence. We have previously demonstrated that the inclusion of post-translational modifications, collisional cross sections values, and other structural features, when added to the standard primary sequence features, improves the prediction accuracy of conotoxins against non-toxic and other toxic peptides across varied datasets and several different commonly used machine learning classifiers. Here, we present the effects of these features on conotoxin class and molecular target predictions, in particular, predicting conotoxins that bind to nicotinic acetylcholine receptors (nAChRs). We also demonstrate the use of the Synthetic Minority Oversampling Technique (SMOTE)-Tomek in balancing the datasets while simultaneously making the different classes more distinct by reducing the number of ambiguous samples which nearly overlap between the classes. In predicting the alpha, mu, and omega conotoxin classes, the SMOTE-Tomek PCA PLR model, using the combination of the SS and P feature sets establishes the best performance with an overall accuracy (OA) of 95.95%, with an average accuracy (AA) of 93.04%, and an f1 score of 0.959. Using this model, we obtained sensitivities of 98.98%, 89.66%, and 90.48% when predicting alpha, mu, and omega conotoxin classes, respectively. Similarly, in predicting conotoxins that bind to nAChRs, the SMOTE-Tomek PCA SVM model, which used the collisional cross sections (CCSs) and the P feature sets, demonstrated the highest performance with 91.3% OA, 91.32% AA, and an f1 score of 0.9131. The sensitivity when predicting conotoxins that bind to nAChRs is 91.46% with a 91.18% sensitivity when predicting conotoxins that do not bind to nAChRs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

An Analytic Benchmark for Neutron Boltzmann Transport with Downscattering—Part I: Flux and Eigenvalue Solutions

Computing in the energy dimension is one of the greatest challenges confronting present-day deterministic neutron transport solvers. Accurately resolving the neutron flux as neutrons downscatter across resonances in the nuclear cross sections currently requires considerable computing power and suffers from approximation errors. Flux uncertainty resulting from the uncertainty of the resonance structure is the single-largest cause of reactivity uncertainty. Any additional reference solution for the critical neutron downscattering problem with resonance phenomena would be a boon to verification and validation of neutronics codes. This paper establishes a benchmark to verify the accuracy of neutron transport criticality solvers along the energy dimension. For the first time, the analytic solution of the flux amplitude is derived in the particular case of an infinite homogeneous medium with isotropic scattering in the center of mass and an arbitrary number of no-threshold, neutral particle reaction resonances (e.g., radiative capture, fission, and resonance scattering). Furthermore, original analytic expressions are established to quantify the discrepancy between the ψ k (E) and ψ α (E) flux amplitudes, respective solutions of the multiplication factor k, or the exponential time-evolution frequency α eigenproblems. The physical study of these relations led to analysis of their first-order relative difference near the criticality condition α=0. Finally, numerical solutions are provided to a benchmark problem constituted of the first resonance of 239 Pu, the 6.67-eV resonance of 238 U, and a scattering isotope with a flat cross section, allowing for the computational verification of the energy resolution of current neutron transport criticality codes. Through these novel results, this analytic benchmark can serve as a reference to verify the energy resolution and sensitivity analysis of neutron transport criticality calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗