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At least 1,333 records · Page 74

Equivalent equilibrium ion distributions in ion sources and beams

Ion sources and ion beams often contain ions of more than one charge-to-mass ratio, due to the presence of multiple ionization states and/or multiple atomic and molecular ion species in the source. We show that, under certain conditions, analysis of these systems can be simplified using the notion of “equivalent equilibrium ion distributions” (EEIDs). These distributions have identical ion trajectories, space-charge distributions, and electric-field distributions, but can be composed of ion species with arbitrary charge-to-mass ratios. We use this result to obtain multi-species generalizations for the perveance of an ion diode, which relates the diode voltage to the extracted beam current, and for the perveance of a drifting ion beam, which determines the axial length-scale for beam expansion due to the self-electric field. Applied to a quasi-neutral plasma ion source containing cold ions and hot electrons, we find that the location of the beam-plasma interface (meniscus), where ions are extracted from the plasma, depends on the electron density and ion energy per unit charge at the interface, independent of the ion composition. For certain types of numerical simulations, EEIDs allow one to calculate the beam optics of an intense multi-species ion source by doing a simulation for a single ion species with an artificial charge-to-mass ratio chosen to minimize computation time. We illustrate these results using the 3D particle-in-cell, finite-element code Aleph. The simulations show how ions in a plasma source self-consistently accelerate to the supersonic speed needed for steady, radially expanding flow. Multi-species equilibria are subject to streaming instabilities because, while the different species have the same kinetic energy per unit charge, their velocities scale with the square root of the charge-to-mass ratio. The simulations show that a strong ion streaming instability can occur in a multi-species plasma ion source.

74 ATOMIC AND MOLECULAR PHYSICS↗

Summary of Analytical Services for the Hanford Site Radionuclide NESHAP Program

This document is a summary of the point source analytical requirements used to demonstrate compliance for the Department of Energy (DOE) Hanford Site operations with 40 Code of Federal Regulations (CFR) Part 61, “National Emission Standards for Hazardous Air Pollutants,” (NESHAP) Subpart H, “National Emission Standards for Emissions of Radionuclides Other Than Radon From Department of Energy Facilities,” and the Washington Administrative Code (WAC) 246-247, “Radiation Protection – Air Emissions.” This reference collects information from multiple source documents and is not intended to create, supersede, replace or over-ride any existing contractual, DOE, federal or state statutes, regulations, compliance agreements, orders, permits, licenses or other requirements. The requirement source document governs where any difference may exist. The Hanford Mission Integration Solutions (HMIS) Environmental organization has been contracted by DOE to manage and report data collected from the sampling and monitoring of radioactive air emissions point sources, colloquially called stacks. The Environmental organization coordinates the analyses and reporting of samples collected at various facilities across the Hanford Site. These facilities operate approximately 52 stacks that require sampling, monitoring or estimating radioactive air emissions. The stacks are operated by Bechtel National, Inc. (BNI), Central Plateau Cleanup Company (CPCCo), Hanford Tank Waste Operations & Closure (H2C), Hanford Laboratory Management and Integration (HLMI), and Pacific Northwest National Laboratory (PNNL). Stack samples from CPCCo, HLMI and H2C facilities are collected by the operating contractor staff, delivered to HMIS, and then shipped to an offsite contracted laboratory for analyses. The field and laboratory sample data uploaded into the Sample Management and Analytical Results Tracking (SMART) database are used to calculate sample volumes and concentrations. Sample concentrations are evaluated for compliance with federal and state regulations, permits, and license requirements. The SMART database also calculates total curies released for sampled point sources and stacks. Point source effluent concentrations and releases are published annually in publicly available reports. The BNI and PNNL operate several DOE-Hanford Field Office (HFO) stacks subject to the requirements of 40 CFR 61, Subpart H and WAC 246-247. The concentrations, curies released and dose modeling evaluation for these stacks are included in the DOE-HFO annual radionuclide NESHAP report. The sample collection, analyses and emissions estimates for these stacks are outside the scope of HMIS contracted responsibilities and not addressed further in this document.

54 ENVIRONMENTAL SCIENCES↗

On a Simplified Approach to Achieve Parallel Performance and Portability Across CPU and GPU Architectures

This paper presents software advances to easily exploit computer architectures consisting of a multi-core CPU and CPU+GPU to accelerate diverse types of high-performance computing (HPC) applications using a single code implementation. The paper describes and demonstrates the performance of the open-source C++ matrix and array (MATAR) library that uniquely offers: (1) a straightforward syntax for programming productivity, (2) usable data structures for data-oriented programming (DOP) for performance, and (3) a simple interface to the open-source C++ Kokkos library for portability and memory management across CPUs and GPUs. The portability across architectures with a single code implementation is achieved by automatically switching between diverse fine-grained parallelism backends (e.g., CUDA, HIP, OpenMP, pthreads, etc.) at compile time. The MATAR library solves many longstanding challenges associated with easily writing software that can run in parallel on any computer architecture. This work benefits projects seeking to write new C++ codes while also addressing the challenges of quickly making existing Fortran codes performant and portable over modern computer architectures with minimal syntactical changes from Fortran to C++. We demonstrate the feasibility of readily writing new C++ codes and modernizing existing codes with MATAR to be performant, parallel, and portable across diverse computer architectures.

97 MATHEMATICS AND COMPUTING↗

New Whole-House Solutions Case Study: HVAC Design Strategy for a Hot-Humid Production Builder, Houston, Texas

Building Science Corporation (BSC) worked directly with the David Weekley Homes - Houston division to develop a cost-effective design for moving the HVAC system into conditioned space. In addition, BSC conducted energy analysis to calculate the most economical strategy for increasing the energy performance of future production houses in preparation for the upcoming code changes in 2015. The following research questions were addressed by this research project: 1. What is the most cost effective, best performing and most easily replicable method of locating ducts inside conditioned space for a hot-humid production home builder that constructs one and two story single family detached residences? 2. What is a cost effective and practical method of achieving 50% source energy savings vs. the 2006 International Energy Conservation Code for a hot-humid production builder? 3. How accurate are the pre-construction whole house cost estimates compared to confirmed post construction actual cost? BSC and the builder developed a duct design strategy that employs a system of dropped ceilings and attic coffers for moving the ductwork from the vented attic to conditioned space. The furnace has been moved to either a mechanical closet in the conditioned living space or a coffered space in the attic.

BSC↗

Verification of the Time-dependent Transport Code TDKENO with the Monte Carlo Code KENO-VI

In this paper we focus on the computer code TDKENO that employs a hybrid methodology for solving the time dependent, three-dimensional Boltzmann transport equation. Originally, TDKENO used the Monte Carlo Transport code KENO V.a from SCALE to calculate flux shapes and fixed sources. KENO V.a is quick to compute these quantities but is limited to simple geometries. For this work TDKENO has been modified to support the Monte Carlo Transport code KENO-VI in addition to KENO V.a. KENO-VI allows generalized geometry input not possible in KENO V.a inputs. In order to verify the changes we ran TDKENO using KENO V.a and KENO-VI inputs then compared the results. Three different inputs were analyzed, the 16a1 benchmark,a simple TREAT model, and a transient model (2855) from the M8 calibration tests performed at INL.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Single-Center Experience Implementing the LOINC-RSNA Radiology Playbook for Adult Abdomen/Pelvis CT and MR Procedures Using a Semi-Automated Method

The LOINC-RSNA Radiology Playbook represents the future direction of standardization for radiology procedure names. We developed a software solution (“RadMatch”) utilizing Python 2.7 and FuzzyWuzzy, an open-source fuzzy string matching algorithm created by SeatGeek, to implement the LOINC-RSNA Radiology Playbook for adult abdomen and pelvis CT and MR procedures performed at our institution. Execution of this semi-automated method resulted in the assignment of appropriate LOINC numbers to 86% of local CT procedures. For local MR procedures, appropriate LOINC numbers were assigned to 75% of these procedures whereas 12.5% of local MR procedures could only be partially mapped. For the standardized local procedures, only 63% of CT and 71% of MR procedures had corresponding RadLex Playbook identifier (RPID) codes in the LOINC-RSNA Radiology Playbook, which limited the utility of RPID codes. RadMatch is a semi-automated open-source software tool that can assist radiology departments seeking to standardize their radiology procedures via implementation of the LOINC-RSNA Radiology Playbook.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Reactor transient analyses with KIN3D/PARTISN

Efforts are going on at the Karlsruhe Institute of Technology (KIT) to extend the kinetics capability of the PARTISN code in order to run in parallel two- and three-dimensional transient analyses with the quasistatic method, while taking into account delayed neutrons. In the original code version, time-dependent transport problems are solved by employing a semi-implicit direct kinetics option, the delayed neutrons being not taken into account. The PARTISN 5.97 code has been extended and then coupled with KIN3D, a time-dependent model embedded in the ERANOS code system. In the coupled code, PARTISN 5.97 is used as neutron transport solver to perform transient analyses while employing direct and quasi-static kinetics options of KIN3D. The coupled code can be also applied for first-order and exact perturbation theory calculations. In the paper, the PARTISN 5.97 extensions and coupling procedure are described and the performances of the KIN3D/PARTISN coupled code are investigated by analyzing transients induced by a source-jerk in a three-dimensional ADS model driven by an external source. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Extension of the DIF3D Code for Molten Salt Reactor Analysis

The molten salt reactor (MSR) with the fuel dissolved into the liquid salt has been selected as one of the six Generation-IV reactors due to its excellent characteristics in the aspects of sustainability, economy, passive safety, and resource utilization. In a MSR, the fuel salt is circulated throughout the whole system and thus some of delayed neutron precursors generated in the core decay in position of low importance or even out of the core. As a result, the multiplication factor (k-eff) of MSR is smaller than that of a reactor of stationary fuel when all the other conditions are same. Therefore, the neutronics code developed for stationary fuel cannot be applied directly to MSR analysis. In this paper, we describe the extension and application of the DIF3D code to MSR neutronics analysis. The DIF3D code system is a multi-group steady-state neutron diffusion and transport theory solver. It provides three flux solution options: finite-difference diffusion theory, nodal diffusion theory, and variational nodal transport theory methods. Eigenvalue, adjoint, fixed source and criticality (concentration) search problems are permitted. The DIF3D code has recently been modified to model the flowing fuel. To verify the new capability of DIF3D, the MSFR [4] core was analyzed with a wide range of velocity field of fuel salt and time spent outside of the core.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

New Capabilities for Sampling Tools

This report will discuss new capabilities that have been added to the sample.py and uniform_sampler.py codes. The codes have been updated to allow for both log-uniform sampling and categorical variables. The categorical variables do not have to be numeric. The different values for a categorical variable are specified in a limits file by having spaces between them. The difference between sample.py and uniform_sampler.py is that sample.py is for generating random samples and uniform_sampler.py is for generating samples or points on a fixed grid. After sourcing a file to set the environment, execute the codes with the commands: sample.py and uniform sampler.py .

97 MATHEMATICS AND COMPUTING↗

Data on Cu- and Ni-Si-Mn-rich solute clustering in a neutron irradiated austenitic stainless steel

The data presented in this article is supplementary to the research article “Phase instabilities in austenitic steels during particle bombardment at high and low dose rates” (Levine et al.). Needle-shaped samples were prepared with focused ion beam milling from a 304L stainless steel that was irradiated with fast neutrons (E 0.1 MeV) in the BOR-60 reactor at 318 °C to 47.5 dpa. Atom probe tomography (APT) experiments in voltage mode were then conducted on a Cameca LEAP 5000X HR. Atom position, range, and mass spectrum files after reconstruction with Cameca’s IVAS software are included. Cu- and Ni-Si-Mn-rich solute nanoclusters were identified and analyzed using the Open Source Characterization of APT Reconstructions (OSCAR) program. Python code for OSCAR, information on the program’s underlying algorithm, and sample output files are provided. A proximity histogram of a Ni-Si-Mn-rich cluster and a 1D density/solute concentration profile of a Cu-rich cluster are given to demonstrate OSCAR’s analytical functionalities. The provided APT dataset is valuable for benchmarking phase instabilities in neutron-irradiated austenitic stainless steels that occur at high doses. The OSCAR program can be reused to process other APT data sets where solute nanoclustering is of interest.

42 ENGINEERING↗

Disentangling multiple scattering with deep learning: application to strain mapping from electron diffraction patterns

Abstract A fast, robust pipeline for strain mapping of crystalline materials is important for many technological applications. Scanning electron nanodiffraction allows us to calculate strain maps with high accuracy and spatial resolutions, but this technique is limited when the electron beam undergoes multiple scattering. Deep-learning methods have the potential to invert these complex signals, but require a large number of training examples. We implement a Fourier space, complex-valued deep-neural network, FCU-Net, to invert highly nonlinear electron diffraction patterns into the corresponding quantitative structure factor images. FCU-Net was trained using over 200,000 unique simulated dynamical diffraction patterns from different combinations of crystal structures, orientations, thicknesses, and microscope parameters, which are augmented with experimental artifacts. We evaluated FCU-Net against simulated and experimental datasets, where it substantially outperforms conventional analysis methods. Our code, models, and training library are open-source and may be adapted to different diffraction measurement problems.

36 MATERIALS SCIENCE↗

Nonlinearly driven harmonics of Alfvén modes

In order to study the leading order nonlinear magneto-hydrodynamic (MHD) harmonic response of a plasma in realistic geometry, the AEGIS code has been generalized to account for inhomogeneous source terms. These source terms are expressed in terms of the quadratic corrections that depend on the functional form of a linear MHD eigenmode, such as the Toroidal Alfvén Eigenmode. The solution of the resultant equation gives the second order harmonic response. Preliminary results are presented here.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Study of plasma meniscus formation and beam halo in negative ion source using the 3D3VPIC model

In this paper, the effect of the electron confinement time on the plasma meniscus and the fraction of the beam halo is investigated by 3D3V-PIC (three dimension in real space and three dimension in velocity space) (Particle in Cell) simulation in the extraction region of negative ion source. The electron confinement time depends on the characteristic time of electron escape along the magnetic field as well as the characteristic time of diffusion across the magnetic field. Our 3D3V-PIC results support the previous result by 2D3V-PIC results i.e., it is confirmed that the penetration of the plasma meniscus becomes deep into the source plasma region when the effective confinement time is short.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Study of negative hydrogen ion beam optics using the 3D3V PIC model

The mechanism of negative ion extraction under real conditions with the complex magnetic field is studied by using the 3D PIC simulation code. The extraction region of the negative ion source for the negative ion based neutral beam injection system in fusion reactors is modelled. It is shown that the E x B drift of electrons is caused by the magnetic filter and the electron suppression magnetic field, and the resultant asymmetry of the plasma meniscus. Furthermore, it is indicated that that the asymmetry of the plasma meniscus results in the asymmetry of negative ion beam profile including the beam halo. It could be demonstrated theoretically that the E x B drift is not significantly weakened by the elastic collisions of the electrons with neutral particles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Collective mode Brownian dynamics: A method for fast relaxation of statistical ensembles

Sampling equilibrium configurations of correlated systems of particles with long relaxation times (e.g., polymeric solutions) using conventional molecular dynamics and Monte Carlo methods can be challenging. This is especially true for systems with complicated, extended bond network topologies and other interactions that make the use and design of specialized relaxation protocols infeasible. We introduce a method based on Brownian dynamics simulations that can reduce the computational time it takes to reach equilibrium and draw decorrelated samples. Importantly, the method is completely agnostic to the particle configuration and the specifics of interparticle forces. In particular, we develop a mobility matrix that excites non-local, collective motion of N particles and can be computed efficiently in $\mathcal{O}(N)$ time. Particle motion in this scheme is computed by integrating the overdamped Langevin equation with an Euler–Maruyama scheme, in which Brownian displacements are drawn efficiently using a low-rank representation of the mobility matrix in position and wave space. We demonstrate the efficacy of the method with various examples from the realm of soft condensed matter and release a massively parallel implementation of the code as a plugin for the open-source package HOOMD-blue [J. A. Anderson et al., J. Comput. Phys. 227, 5342 (2008) and J. Glaser et al., Comput. Phys. Commun. 192, 97 (2015)] which runs on graphics processing units

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors

We report an implementation of the McMurchie–Davidson (MD) algorithm for 3-center and 4-center 2-particle integrals over Gaussian atomic orbitals (AOs) with low and high angular momenta l and varying degrees of contraction for graphical processing units (GPUs). This work builds upon our recent implementation of a matrix form of the MD algorithm that is efficient for GPU evaluation of 4-center 2-particle integrals over Gaussian AOs of high angular momenta (l ≥ 4) [A. Asadchev and E. F. Valeev, J. Phys. Chem. A 127, 10889–10895 (2023)]. The use of unconventional data layouts and three variants of the MD algorithm allow for the evaluation of integrals with double precision and sustained performance between 25% and 70% of the theoretical hardware peak. Performance assessment includes integrals over AOs with l ≤ 6 (a higher l is supported). Preliminary implementation of the Hartree–Fock exchange operator is presented and assessed for computations with up to a quadruple-zeta basis and more than 20 000 AOs. The corresponding C++ code is part of the experimental open-source LibintX library available at https://github.com/ValeevGroup/libintx.

Chemistry↗

MHD Analysis of Dual-Coolant Lead-Lithium Blanket for Spherical Tokamak Advanced Reactor

The tritium breeding blanket is vital for future fusion power plants, with the Spherical Tokamak Advanced Reactor (STAR) project highlighting the dual-coolant lead-lithium (DCLL) design. The DCLL blanket performs shielding, energy exhaust, and tritium breeding using a lead-lithium alloy , with lithium as the breeder and lead as the neutron multiplier. It also serves as the primary coolant, with helium providing supplemental cooling. Reduced-activation ferritic/martensitic steel is used for the blanket structure. Magnetohydrodynamic (MHD) phenomena influence the liquid metal flow in a magnetic field, affecting heat transfer in the breeder affected by energetic neutrons. Understanding key flow parameters in such conditions is critical for efficient DCLL design. This study uses three-dimensional thermofluid MHD analysis with ANSYS CFX software, modified at Princeton Plasma Physics Laboratory, to simulate high Hartmann flows. The neutronics code MCNP, coupled with plasma equilibrium, provides heat source distribution. In conclusion, we examine electromagnetic interactions in adjacent fluid domains and analyze the magnetic field’s impact on flow distribution in the inboard and outboard blanket layout, using detailed mesh generation for accurate results.

DCLL↗

Machine Learning in Infectious Disease for Risk Factor Identification and Hypothesis Generation: Proof of Concept Using Invasive Candidiasis

Machine learning (ML) models can handle large data sets without assuming underlying relationships and can be useful for evaluating disease characteristics, yet they are more commonly used for predicting individual disease risk than for identifying factors at the population level. We offer a proof of concept applying random forest (RF) algorithms to Candida-positive hospital encounters in an electronic health record database of patients in the United States. Candida-positive encounters were extracted from the Cerner HealthFacts database; invasive infections were laboratory-positive sterile site Candida infections. Features included demographics, admission source, care setting, physician specialty, diagnostic and procedure codes, and medications received before the first positive Candida culture. We used RF to assess risk factors for 3 outcomes: any invasive candidiasis (IC) vs non-IC, within-species IC vs non-IC (eg, invasive C. glabrata vs noninvasive C. glabrata), and between-species IC (eg, invasive C. glabrata vs all other IC). Fourteen of 169 (8%) variables were consistently identified as important features in the ML models. When evaluating within-species IC, for example, invasive C. glabrata vs non-invasive C. glabrata, we identified known features like central venous catheters, intensive care unit stay, and gastrointestinal operations. In contrast, important variables for invasive C. glabrata vs all other IC included renal disease and medications like diabetes therapeutics, cholesterol medications, and antiarrhythmics. Known and novel risk factors for IC were identified using ML, demonstrating the hypothesis-generating utility of this approach for infectious disease conditions about which less is known, specifically at the species level or for rarer diseases.

60 APPLIED LIFE SCIENCES↗