SEARCH · Engineering Papers

Results for “reach code”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 631 records · Page 35

All sources NASA NTRS DOE OSTI

DOE OSTI2016

Towards High Performance Oxide-Dispersion-Strengthened Alloys

The current first-generation candidate swelling-resistant alloys envisioned to replace austenitics are ferritic and ferritic-martensitic steels, with second-generation alloys being yttria dispersion-hardened variants of these steels. In ferritic-martensitic alloys, ferrite grains always swell earlier than martensite. Currently, most oxide dispersion-strengthened (ODS) alloys have only a ferrite matrix, thus giving up the first line of defense against swelling provided by tempered martensite. Towards development of better swelling-resistant ODS alloys, dual phase (ferrite + martensite) ODS alloys with oxide particles uniformly distributed in both ferrite and martensite phases is needed. Furthermore, fundamental understanding on mechanisms governing dispersoid stability and its correlation with void swelling is greatly needed. We reported here further alloy improvement by exploring new 9Cr ODS alloy with majority of oxide dispersoids uniformly distributed in tempered martensite grains. The alloy was irradiated by 3.5 MeV Fe self ions up to 600 dpa (displacements per atom) and at temperatures ranging from 325 to 625 deg. C. According to SRIM code, the dpa profile peaks at about 1000 nm. First of all, ion irradiation reduces the dispersoid sizes. The dispersoid sizes begin to increase beyond ∼1000 nm. Second, higher irradiation temperatures result in larger dispersoids on average. Third, there is no significant dispersoid size difference between 100 and 200 dpa irradiation. The equilibrium sizes are quickly saturated. Size and coherency of a dispersoid is closely related. In martensite grains, fine dispersoids tend to be coherent while coarse dispersoids tend to incoherent. We found that at a low irradiation temperature, coherent small dispersoids become smaller and their interface coherency remains. In a comparison, incoherent large dispersoids disappear after irradiation. At an intermediate irradiation temperature, the final equilibrium dispersoid sizes increase. At a high irradiation temperature, the final dispersoid sizes further increase and some large semi-coherent dispersoids survive. In ferrite grains, as-received dispersoids are relatively smaller in comparison with martensite grains. Their equilibrium size changes after irradiation follow a similar trend but large dispersoids completely disappear even under high temperature ion irradiation. We propose a model to explain the above dispersoid size changes under various irradiation conditions. The model considers the competing effects between ballistic-collision- assisted dispersoid dissolution into matrix and thermally driven back-diffusion for recovery. When the competing reaches a balance, an equilibrium size distribution curve is determined. For dispersoids smaller than the equilibrium size, they grow upon ion irradiation. Large dispersoids may shrink and reach the equilibrium size but ultra-large ones will completely disappear if they shrinkage paths are far away from the curve. The model further considers the complexity from the dpa rates, and damage cascade morphology.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Dose response of selected solid state detectors in applied homogeneous transverse and longitudinal magnetic fields

Purpose: MR-Linac devices under development worldwide will require standard calibration, commissioning, and quality assurance. Solid state radiation detectors are often used for dose profiles and percent depth dose measurements. The dose response of selected solid state detectors is therefore evaluated in varying transverse and longitudinal magnetic fields for this purpose. Methods: The Monte Carlo code PENELOPE was used to model irradiation of a PTW 60003 diamond detector and IBA PFD diode detector in the presence of a magnetic field. The field itself was varied in strength, and oriented both transversely and longitudinally with respect to the incident photon beam. The long axis of the detectors was oriented either parallel or perpendicular to the photon beam. The dose to the active volume of each detector in air was scored, and its ratio to dose with zero magnetic field strength was determined as the “dose response” in magnetic field. Measurements at low fields for both detectors in transverse magnetic fields were taken to evaluate the accuracy of the simulations. Additional simulations were performed in a water phantom to obtain few representative points for beam profile and percent depth dose measurements. Results: Simulations show significant dose response as a function of magnetic field in transverse field geometries. This response can be near 20% at 1.5 T, and it is highly dependent on the detectors’ relative orientation to the magnetic field, the energy of the photon beam, and detector composition. Measurements at low transverse magnetic fields verify the simulations for both detectors in their relative orientations to radiation beam. Longitudinal magnetic fields, in contrast, show little dose response, rising slowly with magnetic field, and reaching 0.5%–1% at 1.5 T regardless of detector orientation. Water tank and in air simulation results were the same within simulation uncertainty where lateral electronic equilibrium is present and expectedly differed at the beam edge in transverse field orientations only. Due to the difference in design, the two detectors behaved differently. Conclusions: When transverse magnetic fields are present, great care must be taken when using diamond or diode detectors. Dose response varies with relative detector orientation, magnetic field strength, and between detectors. This response can be considerable (∼20% for both detectors). Both detectors in longitudinal fields exhibit little to no dose response as a function of magnetic field. Water tank simulations seem to suggest that the diode detector is better suited to general beam commissioning, and each detector must be investigated separately.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2016

TH-CD-BRA-09: Towards Absolute Dose Measurement in MRI-Linac and Gamma-Knife: Design and Construction of An MR-Compatible Water Calorimeter

Purpose: The purpose of this work is to design and optimize a portable Water Calorimeter (WC) for use in a commercial MRI-linac and Gamma-knife in addition to conventional radiotherapy linacs. Water calorimeters determine absorbed dose to water at a point by measuring radiation-induced temperature rise of the volume (the two are related by the medium specific heat capacity). In this formalism, one important correction factor is heat transfer correction k-ht. It compensates for heat gain/loss due to conductive and convective effects, and is numerically calculated as ratio of temperature rise in the absence of heat loss to that in the presence of heat loss. Operating at 4°C ensures convection is minimal. Methods: A commercial finite element software was used to evaluate several WC designs with different insulation materials and thicknesses; channels allowing coolant to travel around WC (to sustain WC at 4°C) were modeled, and worst-case scenario variation in the temperature of the coolant was simulated for optimization purposes (2.6 mK/s). Additionally, several calorimeter vessel design parameters (front/back glass thickness/separation, diameter) were also simulated and optimized. Optimization is based on minimizing long term calorimeter drift (24h) as well as variation and magnitude of k-ht. Results: The final selected WC design reached a modest drift of 11µK/s after 15h for the worst-case coolant temperature variation. This design consists of coolant channels being encompassed on both sides by cryogel insulation. For the MRI-linac beam, glass thickness plays the largest effect on k-ht with variation of upto 0.6% in the first run for thicknesses ranging between 0.5–1.7mm. Subsequent runs vary only within 0.1% with glass thickness. Other factors such as vessel radius and top/bottom glass separation have sub 0.1% effects on k-ht. Conclusion: An MR-safe 4°C stagnant WC appropriate for dosimetry in MRI-linac and Gamma-Knife was designed, optimized, and construction is nearly completed. NSERC Discovery Grant RGPIN-435608.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2014

A revolutionary concept to improve the efficiency of IC antennas

The successful design of an Ion Cyclotron (IC) antenna mainly relies on the capability of coupling high power to the plasma (MW), feature that is currently reached by allowing rather high voltages (tens of kV) on the unavoidable unmatched part of the feeding lines. This requirement is often responsible of arcs along the transmission lines and other unwanted phenomena that considerably limit the usage of IC launchers. In this work, we suggest and describe a revolutionary approach based on high impedance surfaces, which allows to increase the antenna radiation efficiency and, hence, to highly reduce the imposed voltages to couple the same level of power to the plasma. High-impedance surfaces are periodic metallic structures (patches) displaced usually on top of a dielectric substrate and grounded by means of vertical posts usually embedded inside a dielectric, in a mushroom-like shape. In terms of working properties, high impedance surfaces are electrically thin in-phase reflectors, i.e. they present a high impedance, within a given frequency band, such that the image currents are in-phase with the currents of the antenna itself, thus determining a significant efficiency increase. While the usual design of a high impedance surface requires the presence of a dielectric layer, some alternative solutions can be realized in vacuum, taking advantage of double layers ofmetallic patches. After an introductory part on the properties of high impedance surfaces, this work documents both their design by means of numerical codes and their implementation on a scaled mock-up.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Virtualized Logical Qubits: A 2.5D Architecture for Error-Corrected Quantum Computing

Current, near-term quantum devices have shown great progress in the last several years culminating recently with a demonstration of quantum supremacy. In the medium-term, however, quantum machines will need to transition to greater reliability through error correction, likely through promising techniques like surface codes which are well suited for near-term devices with limited qubit connectivity. We discover quantum memory, particularly resonant cavities with transmon qubits arranged in a 2.5D architecture, can efficiently implement surface codes with substantial hardware savings and performance/fidelity gains. Specifically, we virtualize logical qubits by storing them in layers of qubit memories connected to each transmon. Surprisingly, distributing each logical qubit across many memories has a minimal impact on fault tolerance and results in substantially more efficient operations. Our design permits fast transversal application of CNOT operations between logical qubits sharing the same physical address (same set of cavities) which are 6x faster than standard lattice surgery CNOTs. We develop a novel embedding which saves approximately 10x in transmons with another 2x savings from an additional optimization for compactness. Although qubit virtualization pays a 10x penalty in serialization, advantages in the transversal CNOT and in area efficiency result in fault-tolerance and performance comparable to conventional 2D transmon-only architectures. Our simulations show our system can achieve fault tolerance comparable to conventional two-dimensional grids while saving substantial hardware. Furthermore, our architecture can produce magic states at 1.22x the baseline rate given a fixed number of transmon qubits. Here, this is a critical benchmark for future fault-tolerant quantum computers as magic states are essential and machines will spend the majority of their resources continuously producing them. This architecture substantially reduces the hardware requirements for fault-tolerant quantum computing and puts within reach a proof-of-concept experimental demonstration of around 10 logical qubits, requiring only 11 transmons and 9 attached cavities in total.

quantum computing↗

DOE OSTI2014

Monte Carlo simulation of TrueBeam flattening-filter-free beams using Varian phase-space files: Comparison with experimental data

Purpose: Phase-space files for Monte Carlo simulation of the Varian TrueBeam beams have been made available by Varian. The aim of this study is to evaluate the accuracy of the distributed phase-space files for flattening filter free (FFF) beams, against experimental measurements from ten TrueBeam Linacs. Methods: The phase-space files have been used as input in PRIMO, a recently released Monte Carlo program based on thePENELOPE code. Simulations of 6 and 10 MV FFF were computed in a virtual water phantom for field sizes 3 × 3, 6 × 6, and 10 × 10 cm{sup 2} using 1 × 1 × 1 mm{sup 3} voxels and for 20 × 20 and 40 × 40 cm{sup 2} with 2 × 2 × 2 mm{sup 3} voxels. The particles contained in the initial phase-space files were transported downstream to a plane just above the phantom surface, where a subsequent phase-space file was tallied. Particles were transported downstream this second phase-space file to the water phantom. Experimental data consisted of depth doses and profiles at five different depths acquired at SSD = 100 cm (seven datasets) and SSD = 90 cm (three datasets). Simulations and experimental data were compared in terms of dose difference. Gamma analysis was also performed using 1%, 1 mm and 2%, 2 mm criteria of dose-difference and distance-to-agreement, respectively. Additionally, the parameters characterizing the dose profiles of unflattened beams were evaluated for both measurements and simulations. Results: Analysis of depth dose curves showed that dose differences increased with increasing field size and depth; this effect might be partly motivated due to an underestimation of the primary beam energy used to compute the phase-space files. Average dose differences reached 1% for the largest field size. Lateral profiles presented dose differences well within 1% for fields up to 20 × 20 cm{sup 2}, while the discrepancy increased toward 2% in the 40 × 40 cm{sup 2} cases. Gamma analysis resulted in an agreement of 100% when a 2%, 2 mm criterion was used, with the only exception of the 40 × 40 cm{sup 2} field (∼95% agreement). With the more stringent criteria of 1%, 1 mm, the agreement reduced to almost 95% for field sizes up to 10 × 10 cm{sup 2}, worse for larger fields. Unflatness and slope FFF-specific parameters are in line with the possible energy underestimation of the simulated results relative to experimental data. Conclusions: The agreement between Monte Carlo simulations and experimental data proved that the evaluated Varian phase-space files for FFF beams from TrueBeam can be used as radiation sources for accurate Monte Carlo dose estimation, especially for field sizes up to 10 × 10 cm{sup 2}, that is the range of field sizes mostly used in combination to the FFF, high dose rate beams.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2016

Formulation And Implementation of A 1.75D Streamer Model

Streamers are a type of ionization wave occurring during the early time phase of a gas discharge. They are typically launched when the evolving space charge of an electron avalanche reaches a certain critical level, beyond which the field of the space charge itself is sufficient to drive further evolution of the ionization process. One of the most common ways to model streamers is known as a 1.5D model where the field of a uniformly charged set of discs of chosen radius is evaluated along the cylinder axis. This field drives a one-dimensional kinetic ionization process, which results in the nonlinear evolution of the streamer. This model is efficient, but has the drawback of fixing the radius and requiring it as an input parameter. Previously, we tried to extend the 1.5D model to include evolution of its radius by developing a two-step process of axial and radial expansion but we encountered stability issues with the model that we thought could have been due to decoupling the two steps. In this report we introduce a new formulation of a streamer model that includes radial expansion. The goal is to take radial moments of the starting axisymmetric fluid equations and thereby include the radial evolution of the streamer naturally and self-consistently from the beginning. We first develop the fluid model moments without electron attachment. We review the calculation of the electric fields required for the model and investigate approximations to improve computational efficiency. We discuss the code implementation of the model and finally, we add attachment to allow the treatment of electronegative gases.

42 ENGINEERING↗

DOE OSTI2014

A revolutionary concept to improve the efficiency of ion cyclotron antennas

The successful design of an ion cyclotron (IC) antenna mainly relies on the capability of coupling high power to the plasma (MW), feature that is currently reached by allowing rather high voltages (tens of kV) on the unavoidable unmatched part of the feeding lines. This requirement is often responsible of arcs along the transmission lines and other unwanted phenomena, such as rectification discharges or hotspots, that considerably limit the usage of IC launchers. In this work, we suggest and describe a revolutionary approach based on high impedance surfaces, which allows to increase the antenna radiation efficiency and, hence, to highly reduce the imposed voltages to couple the same level of power to the plasma. High-impedance surfaces are periodic metallic structures (patches) displaced usually on top of a dielectric substrate and grounded by means of vertical posts usually embedded inside a dielectric, in a mushroom-like shape. In terms of working properties, high impedance surfaces are electrically thin in-phase reflectors, i.e., they present a high impedance, within a given frequency band, such that the image currents are in-phase with the currents of the antenna itself, thus determining a significant efficiency increase. While the usual design of a high impedance surface requires the presence of a dielectric layer, some alternative solutions can be realised in vacuum, taking advantage of double layers of metallic patches. After an introductory part on the properties of high impedance surfaces, this work documents both their design by means of numerical codes and their implementation on a scaled mock-up.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Agentic AI vs ML-Based Autotuning: A Comparative Study for Loop Reordering Optimization

High Performance Computing (HPC) applications rely heavily on code optimizations to achieve good performance on modern CPU and GPU architectures. Traditional Machine Learning auto-tuning approaches have demonstrated success in exploring high-dimensional spaces, but they often require expensive compile-run evaluations and lack adaptability for large HPC applications. The recent advances in Large Language Models (LLMs) and Agentic AI systems raise intriguing questions about the potential of these approaches to address specific optimization methodologies. This work aims to answer an essential question for the HPC community: “How Agentic AI Systems Compare to Traditional ML Autotuning Techniques?” To address this question, we present a comparative analysis between a traditional ML-based optimization approach and an Agentic AI system, evaluating their respective capabilities and limitations for loop-level optimization. In addition, we introduced a new Agentic AI system named LoopGen-AI using three different Large Language Models: GPT-4.1, Claude 4.0, and Gemini 2.5. A key finding is that LoopGen-AI achieves competitive per-formance with only a few program runs, the reasoning logs from the agents revealed that their decisions rely heavily on the combination of semantic understanding of the target kernel with dynamic feedback from the environment, highlighting a promising new dimension in performance tuning. In contrast, ML-based autotuners focus on statistical exploration, and require orders of magnitude more runs to reach peak performance. Additionally, our analysis shows that prompt engineering, particularly using Persona + Context Manager patterns, significantly impacts the effectiveness of Agentic AI. Our results indicate that while Agentic AI systems are not yet a complete replacement for ML-based autotuners, it can effectively complement traditional methods.

Rosas, Miguel Romero↗

DOE OSTI2015

Study of the influence of heat sources on the out-of-pile calibration curve of calorimetric cells used for nuclear energy deposition quantification

At present the Jules Horowitz Reactor is under construction in Cadarache research center of CEA 'French Alternative Energies and Atomic Energy Commission' center located in the south-east of France. This new Material Testing Reactor (MTR) will be operational in late 2019 and will allow the generation of a new experimental potential (up to 20 irradiation devices simultaneously) and new harsh conditions such as higher neutron fluxes (5.10{sup 14} n.cm{sup -2}.s{sup -1} for E≥1 MeV), faster material ageing and higher nuclear heating (up to 20 W/g for nominal capacity of 100 MW). In nuclear research field, the control and the measurement of the nuclear heating (energy deposition rate per mass unit induced by the interactions of radiations with matter) is crucial to carry out accurate studies on ageing of materials and on the behavior of nuclear fuels under irradiation. Several experiments need to know precisely this key parameter in order to establish dedicated thermal conditions. The measurement of the nuclear heating inside MTRs is realized by three kinds of sensors: single-cell calorimeter, differential calorimeter and gamma thermometer. One scientific objective of the IN-CORE program, between CEA and Aix-Marseille University in 2009, is to improve the nuclear heating measurement. In this context a new multi-sensor device, called CARMEN, was made. This device contains in particular a differential calorimeter which was designed to measure the nuclear heating in the periphery of OSIRIS reactor (a MTR located at Saclay, France) up to 2 W/g and tested during two irradiation campaigns. Results obtained during these campaigns showed that temperatures reached inside the calorimeter are higher than ones obtained during the preliminary out-of-pile calibration experiments. For instance for 1.74 W/g, the in-pile temperature of the calorimeter rod is equal to 305 deg. C against 225 deg. C in laboratory conditions by simulating the nuclear heating by Joule Effect inside the calorimeter cell head. This discrepancy is higher than in previous experiments because the calorimeter owns a high sensitivity. Consequently, a new prototype was created and instrumented by other heat sources in order to impose an energy deposition on the calorimetric cell structure (in particular in the base) and to improve the calibration step in out-of-pile conditions. In this paper, on the first part a detailed description of the new calorimetric sensor will be given. On the second part, the experimental response of the sensor obtained for several internal heating conditions will be shown. The influence of these conditions on the calibration curve will be discussed. Then the response of this prototype will be also presented for different external cooling fluid conditions (in particular flow temperature). In this part, the comparison between the in-pile and out-of-pile experimental results will be performed. On the last part, these out-of-pile experiments will be completed by 2D axisymmetrical thermal simulations with the CEA code CAST3M using Finite Elements Method. After a comparison between experimental and numerical works, improvements of the sensor prototype will be studied (new heat sources). (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

Multiphysics Demonstration of Temperature-Driven Assembly Bowing in SFRs using MOOSE-Based Codes

Core bowing is an important passive safety mechanism in liquid metal cooled fast reactors. When the core restraint system is properly designed, temperature and flux gradients influence assemblies in the core to bow into less reactive configurations during accident scenarios, resulting in negative reactivity feedback. Prediction of core bowing involves complex interplay of radiation transport, impacts of fluid flow and heat transfer on duct temperature, and mechanical responses to the induced temperature and flux gradients. Under the U.S. Department of Energy Office of Nuclear Energy’s Advanced Modeling and Simulation (NEAMS) Program [1], an integrated multiphysics approach is being developed to model the core bowing phenomena in liquid metal-cooled fast reactors with the Multiphysics Object Oriented Simulation Environment (MOOSE) [2]. In this methodology, the MOOSE-based reactor physics code Griffin [3] will solve the neutron transport equation and determine the power distribution. With the detailed power distribution from Griffin, the subchannel analysis codes MOOSE-Subchannel [4] and Pronghorn [5] are utilized to calculate the assembly temperature distribution. MOOSE’s Solid Mechanics [6] and Contact [7] Modules are leveraged to calculate the thermal expansion and duct bowing displacement with the duct wall temperature from thermal hydraulics calculation. In this work, an initial one-way coupling demonstration of the integrated multiphysics approach has been performed on a seven-assembly problem based on the sodium-cooled fast reactor ABR-1000 design [8]. The neutronics calculation with Griffin is not yet involved in the current simulation. MOOSE-Subchannel and Pronghorn evaluate fluid and solid temperature based on a fixed power distribution. In addition, one-way coupling is utilized in this coupled calculation, via Pronghorn passing the duct temperature data to the MOOSE Solid Mechanics calculation. An assessment of the Solid Mechanics module was performed in parallel to verify duct bowing behavior with duct-to-duct contact phenomenon [9]. The displacement from MOOSE Solid Mechanics is not yet transferred back and utilized in the Pronghorn and MOOSE-Subchannel calculation. This model will be available on the National Reactor Innovation Center (NRIC) Virtual Test Bed (VTB) repository [10]. Future stages of this work will involve solving problems of increasing complexity as well as adding more physics (e.g. reactor physics) to the integrated workflow to reach the end goal of modeling the core bowing phenomenon with an integrated multiphysics workflow.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

2D Magnetohydrodynamic Simulations of the Electrothermal Instability in Metallic Liners

The Virginia Tech (VT) Plasma Dynamics Laboratory Computational (PDCL) and Lawrence Livermore National Laboratory (LLNL) are performing two dimensional (2D) simulations of the electrothermal instability (ETI) using the LLNL multi-physics code Ares. Ares is a multi-physics arbitrary–Lagrangian-Eulerian (ALE) code developed by LLNL and is of particular use in studying magnetohydrodynamic (MHD) instabilities like the ETI due to its resistive MHD, magnetic diffusion, and radiative-hydrodynamics packages. Among its capabilities, it has the ability to model material strength, perform adaptive mesh refinement (AMR), and incorporate a wide variety of equations of state models and conductivity models. The 2D Ares simulation model created by VT-LLNL for studying the development and growth of the electrothermal instability has been configured with initial conditions based on the Mykonos Electrothermal Instability II (METI-II) experiments described by this grant and conducted by team members at the University of Nevada (UNR), the University of New Mexico (UNM), and Sandia National Laboratories. Previously, preliminary 2D Ares simulations of the ETI had been run to approximately 80ns. The rods in these simulations were initiated with sinusoidal perturbations at a similar order of magnitude to those measured on the aluminum rods used for the Mykonos experiment. This model has been improved by increasing the spatial resolution of the simulations and running the simulations further in time. In addition to the simulation run-times extending, the preliminary sinusoidal perturbation has been replaced with a perturbation derived from amplitude measurements by the experimental team, thereby correlating the simulation inputs better to the experimental runs. These new runs are capable of reaching 120ns of simulated time for the uncoated cases and to 200ns the 41 μm coated cases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Evaluation of mixed #3–7 plastic waste from material recovery facilities (MRFs) in the United States

Plastic recycling rates are still low in the United States (U.S.), with less than 10% of municipal solid waste (MSW) plastic being recycled. Most unrecycled plastics are identified by Resin Identification Codes (RIC) from #3–7, which are commonly destined for landfill or waste-to-energy facilities (WTE). Therefore, the composition and quality of outbound bales containing #3–7 plastics were assessed to understand the potential to increase recycling rates. Three bales were sourced from three different Material Recovery Facilities (MRFs) located in the United States. Each bale was manually sorted and characterized for quality and performance via multiple plastic characterization techniques. Considerable differences in bale composition were observed between MRFs, which correlated with the technology used by each MRF in the sorting process. The differences were substantial in the residual levels of poly(ethylene terephthalate) (PET) and high-density polyethylene (HDPE), which are highly desired for mechanical recycling processes and not expected in #3–7 plastics bales. Traditional recycling processes including washing, extrusion, and injection molding of the sorted material were employed prior to the physical, thermal, and molecular characterization. Despite differences in bale composition by plastic type, some polymer properties were similar across MRFs. Here, this research suggests that landfill-diverted mixed plastic waste can be utilized in the mechanical recycling of currently unrecycled materials, as processes can be designed to work with consistent polymer properties. It also highlights the need to upgrade the sorting systems to prevent waste feedstocks, which can be recycled with current technologies, from contaminating other plastic streams or reach landfills.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Density drop at the divertor target in the prototype material plasma exposure eXperiment (Proto-MPEX)

The steady-state linear device “Material Plasma Exposure eXperiment” (MPEX) is currently under construction at Oak Ridge National Laboratory with the goal of enabling Plasma-Material Interaction studies at future fusion reactor relevant plasma conditions. In this work, a newly in-house developed hybrid Particle-In-Cell code-PICOS++ is applied to understand the experimental results obtained from the prototype of MPEX referred to as the “Proto-MPEX” during its helicon-only and helicon with ion cyclotron resonance heating (ICRH) experiments. This study explains the physics of the experimentally observed plasma density-drop at the divertor target in Proto-MPEX device during ICRH. In contrast to previous work on ICRH in MPEX, this study demonstrates that the mirror force plays a central role in the Proto-MPEX plasma transport during ICRH, which has new features not previously explored. Force balance analyses reveal that the temperature anisotropy produced by ICRH leads to a significant increase in the mirror force downstream of the resonance where the magnetic field is diverging. This force accelerates ions toward the target and leads to a drop in plasma density to ensure conservation of particle flux. Simulations with ICRH where the magnetic field divergence downstream of the resonance has been removed, do not produce plasma acceleration nor density drop at the target despite efficient ion heating at the resonance. Moreover, simulation results demonstrate that for a given ICRH power, lowering the source rate produces ions with increased perpendicular energy which interact with the mirror force to produce higher plasma acceleration which increases the strength of the density-drop at the target. The strength of the density drop appears to reach an asymptotic limit at a certain threshold ICRH power. Simulations show that this threshold power increases with increasing particle source rate.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Epi Archive: automated data collection of notifiable disease data

LANL has built a software program that automatically collects global notifiable disease data—particularly data stored in files—and makes it available and shareable within the Biosurveillance Ecosystem(BSVE) as a new data source. This will improve the prediction and early warning of disease events and other applications. Most countries do not report national notifiable disease data in a machine-readable format. Data are often in the form of a file that contains text, tables and graphs summarizing weekly or monthly disease counts. This presents a problem when information is needed for more data intensive approaches to epidemiology, biosurveillance and public health as exemplified by the Biosurveillance Ecosystem(BSVE).While most nations do likely store their data in a machine-readable format, the governments are often hesitant to share data openly for a variety of reasons that include technical, political, economic, and motivational issues. For example, an attempt by LANL to obtain a weekly version of openly available monthly data, reported by the Australian government, resulted in an onerous bureaucratic reply. The obstacles to obtaining data included: paperwork to request data from each of the Australian states and territories, a long delay to obtain data (up to 3 months) and extensive limitations on the data’s use that prohibit collaboration and sharing. This type of experience when attempting to contact public health departments or ministries of health for data is not uncommon. A survey conducted by LANL of notifiable disease data reporting in 52 countries identified only 10 as being machine-readable and 42 being reported in pdf files on a regular basis. Within the 42 nations that report in pdf files, 32 report in a structured, tabular format and10 in a non-structured way. As a result, LANL has developed a tool-Epi Archive (formerly known as EPIC)-to automatically and continuously collect global notifiable disease data and make it readily accessible. We conducted a survey of the national notifiable disease reporting systems notating how the data is reported in two important dimensions: date standards and case definitions. The development of software to regularly ingests notifiable disease data frand makes this data available involved four main steps scraping, extracting, parsing and persisting. For scraping: we would examine website designs and determine reporting mechanisms for each country/website as well as what varies across the reporting mechanisms. We then designed and wrote code to automate the downloading of report pdf files, for each country. We stored report pdfs along with appropriate metadata for extracting and parsing. For extracting: we developed software that can extract notifiable disease data presented in tabular form from a pdf file. We combined the methodology of figure placement detection with the in-house developed table extraction and annotation heuristics. For parsing: we determined what to extract from each pdf dataset from the survey conducted. We then parsed the extracted data into uniform data structures correctly accommodating the dimensions surveyed and the various human languages. This task involved ingesting notifiable disease data in many disparate formats extracted from pdf files and coalescing the data into a standardized format. For persisting: We then store the data in the Epi Archive PostgreSQL database and make it available through the BSVE. The EpiArchive tool currently contains subnational notifiable disease data from 10 nations. When a user accesses the EpiArchive site, they are prompted with four fields: country, region, disease, and date duration. These fields allow the user to specify the location(down to the state level), the disease of interest, and the duration of interest. Upon form submission, a time series is generated from the users’ specifications. The generated time series can then be downloaded into a csv file if a user is interested in performing personal analysis. Additionally, the data from EpiArchive can be reached through an API. LANL as part of a currently funded DTRA effort so that it will automatically and continuously collect global notifiable disease data—particularly data stored in pdf files—and make it available and shareable within the Biosurveillance Ecosystem (BSVE) as a new data source. This will provide data to analytics and users that will improve the prediction and early warning of disease events and other applications.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Using Cosmic Ray Muons to Assess Geological Characteristics in the Subsurface

Cosmic rays are energetic nuclei and elementary particles that originate from stars and intergalactic events. The interaction of these particles with the upper atmosphere produces a wide range of secondary particles that reach the surface of the earth, of which muons are the most prominent. With enough energy, muons can travel up to a few kilometers beneath the surface of the earth before being stopped completely. The terrestrial muon flux profile and associated zenith angle can be utilized to determine geological characteristics of a location (e.g., rock overburden and density) without having to use conventional methods such as boreholes. This work uses a low-power plastic scintillator-based muon detection system as a prototype for this non-destructive geological assay methodology. Four custom designed 102 cm x 51 cm x 5 cm plastic scintillation panels are used to realize two orthogonal detection planes. Optical photons from each scintillation panel are read using OnSemi J-Series 4x4 silicon photomultiplier (SiPM) arrays in conjunction with preamplifiers. Simultaneous triggers between detectors from two planes indicate a coincidence event which is recorded using the QuarkNet data acquisition system (DAQ) from Fermi National Accelerator Laboratory. A custom detector holder was designed to securely mount the detection system and rotate the panels along the zenith to collect data at variable angles. In order to quantify the systematic uncertainties associated with the detector, such as energy depositions and angular resolution of the detector design, a Monte Carlo (MC) simulation using Geant4 is being developed. Cosmic ray flux prediction will be included in the project by adding the CORSIKA MC code to the simulation toolchain. Simulated and experimental data will drive the development and validation of a reconstruction algorithm that, upon completion, is expected to predict average overburden and rock density. Extended detector exposure to muons can be used as a means to understand changes in the surrounding environment like rock porosity. On the experimental front, muons will initially be measured at the surface, establishing the baseline flux. This is followed by recording the muon flux at variable depths and zenith angles, where the data will be used by the reconstruction algorithm to predict the overburden. The result will be benchmarked against geological surveys. The measured flux data will also be used to benchmark independent and established models. Successful proof-of-concept demonstration of this technology can open doors for long term non-invasive geological monitoring. The detector design, experimental methodology, and the benchmarking efforts are detailed in this work.

Gadey, Harish Reddy↗

DOE OSTI2018

Structural and biophysical characterization of Rv3716c, a hypothetical protein from Mycobacterium tuberculosis

Highlights: • The dimeric MtbRv3716c has a “tweezers” like structure with a head and two tails. • The spacing between the tails is appropriate to accommodate double helical DNA. • The N- and the proline rich C-terminal ends exhibit flexibility. • Packing of molecules in the crystal structure is mediated by Cd{sup 2+} ions. • The {sup 25}QQQ{sup 27} motif might be important for divalent metal ion binding. Latent tuberculosis (TB) is the main hurdle in reaching the goal of “Stop TB 2050”. Tuberculin skin and Interferon-gamma release assay tests used currently for the diagnosis of TB infection cannot distinguish between active disease and latent tuberculosis infection (LTBI) and hence new and sensitive protein markers need to be identified for the diagnosis. A protein Rv3716c from Mycobacterium tuberculosis (MtbRv3716c) has been identified as a potential surrogate marker for the diagnosis of LTBI. Here, we present characterization of MtbRv3716c (∼13 kDa) using both biophysical and X-Ray crystallographic methods. EMSA study showed that MtbRv3716c binds to double stranded DNA. X-ray diffraction data collected on a crystal of MtbRv3716c at 1.9 Å resolution was used for structure determination using the molecular replacement method. Significant electron density was not observed for the N-terminal 21 and C-terminal 41 residues in the final electron density map. The C- terminal disordered region is proline rich and displays characteristics of intrinsically disordered proteins. Although the crystal asymmetric unit contained a protomer, a tight dimer could be generated by the application of the crystal two-fold symmetry parallel to the b axis. Packing of dimers in the crystal is mediated by a cadmium ion (Cd{sup 2+}) occurring at the interface of two dimers. Molecular packing analysis reveals large cavities that are probably occupied by the disordered segments of the N- and C-termini. Structural comparison with other homologous hypothetical DNA binding proteins (PDB codes: 1PUG, 1YBX) highlights structural features that might be significant for DNA binding.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Modeling mesoscale fission gas behavior in UO2 by directly coupling the phase field method to spatially resolved cluster dynamics

Abstract Fission gas release within uranium dioxide nuclear fuel occurs as gas atoms diffuse through grains and arrive at grain boundary (GB) bubbles; these GB bubbles grow and interconnect with grain edge bubbles; and grain edge tunnels grow and connect to free surfaces. In this study, a hybrid multi-scale/multi-physics simulation approach is presented to investigate these mechanisms of fission gas release at the mesoscale. In this approach, fission gas production, diffusion, clustering to form intragranular bubbles, and re-solution within grains are included using spatially resolved cluster dynamics in the Xolotl code. GB migration and intergranular bubble growth and coalescence are included using the phase field method in the MARMOT code. This hybrid model couples Xolotl to MARMOT using the MultiApp and Transfer systems in the MOOSE framework, with Xolotl passing the arrival rate of gas atoms at GBs and intergranular bubble surfaces to MARMOT and MARMOT passing evolved GBs and bubble surface positions to Xolotl. The coupled approach performs well on the two-dimensional simulations performed in this work, producing similar results to the standard phase field model when Xolotl does not include fission gas clustering or re-solution. The hybrid model performs well computationally, with a negligible cost of coupling Xolotl and MARMOT and good parallel scalability. The hybrid model predicts that intragranular fission gas clustering and bubble formation results in up to 70% of the fission gas being trapped within grains, causing the increase in the intergranular bubble fraction to slow by a factor of six. Re-solution has a small impact on the fission gas behavior at 1800 K but it has a much larger impact at 1000 K, resulting in a twenty-times increase in the concentration of single gas atoms within grains. Due to the low diffusion rate, this increase in mobile gas atoms only results in a small acceleration in the growth of the intergranular bubble fraction. Finally, the hybrid model accounts for migrating GBs sweeping up gas atoms. This results in faster intergranular bubble growth with smaller initial grain sizes, since the additional GB migration results in more immobile gas clusters reaching GBs.

Kim, Dong-Uk↗