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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Comparative study between experimental measurements and model predictions of bubble rise velocity in molten LiCl-KCl

This research investigated the shape and rise velocities of gas bubbles (helium, nitrogen, argon, and krypton) in molten LiCl-KCl at 500 °C using a specialized optical visualization apparatus. The apparatus features a custom quartz rectangular prism cell housed in a furnace, enabling the application of the shadowgraph measurement technique. Bubbles with diameters between 0.45 and 3.2 mm were produced via a capillary, and their equivalent diameters and rise velocities were analyzed using high-resolution imaging and centroid tracking algorithms. Important non-dimensional parameters were calculated to characterize behavior. Bubbles with 0.03 < Eo < 1.32, 17 < Re < 718, and Mo order of 10 -11 were generated in the molten LiCl-KCl, revealing that bubbles with diameters less than 1.46 mm remain spherical, whereas those with larger diameters are ellipsoidal. The transition and oscillation onset for bubble shape occurred at larger diameters than those previously observed in air–water systems. Comparative analysis of the gas-molten salt data against existing air–water bubble rise velocity correlations highlighted inaccuracies in predictions, particularly across the different bubble regimes. An existing correlation was calibrated to the molten salt data to improve the bubble velocity predictions. In conclusion, this study contributes essential experimental data for the design and safety evaluation of molten salt reactors and offers insights for the optimization of sparge systems for fission product removal.

Bubble rise velocity↗
DOE OSTI2014

Direct Visualization of Solid Electrolyte Interphase Formation in Lithium-Ion Batteries with In Situ Electrochemical Transmission Electron Microscopy

Complex, electrochemically driven transport processes form the basis of electrochemical energy storage devices. The direct imaging of electrochemical processes at high spatial resolution and within their native liquid electrolyte would significantly enhance our understanding of device functionality, but has remained elusive. In this work we use a recently developed liquid cell for in situ electrochemical transmission electron microscopy to obtain insight into the electrolyte decomposition mechanisms and kinetics in lithium-ion (Li-ion) batteries by characterizing the dynamics of solid electrolyte interphase (SEI) formation and evolution. Here we are able to visualize the detailed structure of the SEI that forms locally at the electrode/electrolyte interface during lithium intercalation into natural graphite from an organic Li-ion battery electrolyte. We quantify the SEI growth kinetics and observe the dynamic self-healing nature of the SEI with changes in cell potential.

25 ENERGY STORAGE↗
DOE OSTI2015

Reconstruction of apparent orthotropic conductivity tensor image using magnetic resonance electrical impedance tomography

Magnetic resonance electrical impedance tomography visualizes current density and/or conductivity distributions inside an electrically conductive object. Injecting currents into the imaging object along at least two different directions, induced magnetic flux density data can be measured using a magnetic resonance imaging scanner. Without rotating the object inside the scanner, we can measure only one component of the magnetic flux density denoted as B{sub z}. Since the biological tissues such as skeletal muscle and brain white matter show strong anisotropic properties, the reconstruction of anisotropic conductivity tensor is indispensable for the accurate observations in the biological systems. In this paper, we propose a direct method to reconstruct an axial apparent orthotropic conductivity tensor by using multiple B{sub z} data subject to multiple injection currents. To investigate the anisotropic conductivity properties, we first recover the internal current density from the measured B{sub z} data. From the recovered internal current density and the curl-free condition of the electric field, we derive an over-determined matrix system for determining the internal absolute orthotropic conductivity tensor. The over-determined matrix system is designed to use a combination of two loops around each pixel. Numerical simulations and phantom experimental results demonstrate that the proposed algorithm stably determines the orthotropic conductivity tensor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

VERY LOW MASS STELLAR AND SUBSTELLAR COMPANIONS TO SOLAR-LIKE STARS FROM MARVELS. V. A LOW ECCENTRICITY BROWN DWARF FROM THE DRIEST PART OF THE DESERT, MARVELS-6b

We describe the discovery of a likely brown dwarf (BD) companion with a minimum mass of 31.7 {+-} 2.0 M{sub Jup} to GSC 03546-01452 from the MARVELS radial velocity survey, which we designate as MARVELS-6b. For reasonable priors, our analysis gives a probability of 72% that MARVELS-6b has a mass below the hydrogen-burning limit of 0.072 M{sub Sun }, and thus it is a high-confidence BD companion. It has a moderately long orbital period of 47.8929{sup +0.0063}{sub -0.0062} days with a low eccentricity of 0.1442{sup +0.0078}{sub -0.0073}, and a semi-amplitude of 1644{sup +12}{sub -13} m s{sup -1}. Moderate resolution spectroscopy of the host star has determined the following parameters: T{sub eff} = 5598 {+-} 63, log g = 4.44 {+-} 0.17, and [Fe/H] = +0.40 {+-} 0.09. Based upon these measurements, GSC 03546-01452 has a probable mass and radius of M{sub *} = 1.11 {+-} 0.11 M{sub Sun} and R{sub *} = 1.06 {+-} 0.23 R{sub Sun} with an age consistent with less than {approx}6 Gyr at a distance of 219 {+-} 21 pc from the Sun. Although MARVELS-6b is not observed to transit, we cannot definitively rule out a transiting configuration based on our observations. There is a visual companion detected with Lucky Imaging at 7.''7 from the host star, but our analysis shows that it is not bound to this system. The minimum mass of MARVELS-6b exists at the minimum of the mass functions for both stars and planets, making this a rare object even compared to other BDs. It also exists in an underdense region in both period/eccentricity and metallicity/eccentricity space.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

RCSB Protein Data Bank (RCSB.org): delivery of experimentally-determined PDB structures alongside one million computed structure models of proteins from artificial intelligence/machine learning

Abstract The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), founding member of the Worldwide Protein Data Bank (wwPDB), is the US data center for the open-access PDB archive. As wwPDB-designated Archive Keeper, RCSB PDB is also responsible for PDB data security. Annually, RCSB PDB serves >10 000 depositors of three-dimensional (3D) biostructures working on all permanently inhabited continents. RCSB PDB delivers data from its research-focused RCSB.org web portal to many millions of PDB data consumers based in virtually every United Nations-recognized country, territory, etc. This Database Issue contribution describes upgrades to the research-focused RCSB.org web portal that created a one-stop-shop for open access to ∼200 000 experimentally-determined PDB structures of biological macromolecules alongside >1 000 000 incorporated Computed Structure Models (CSMs) predicted using artificial intelligence/machine learning methods. RCSB.org is a ‘living data resource.’ Every PDB structure and CSM is integrated weekly with related functional annotations from external biodata resources, providing up-to-date information for the entire corpus of 3D biostructure data freely available from RCSB.org with no usage limitations. Within RCSB.org, PDB structures and the CSMs are clearly identified as to their provenance and reliability. Both are fully searchable, and can be analyzed and visualized using the full complement of RCSB.org web portal capabilities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Mine Flooding History of a Regional Below-Drainage Coalfield Dominated by Barrier Leakage (1970–2014)

A 44-year record of water level fluctuations in a series of adjacent closed underground mines documents the history of closure and mine flooding in the Fairmont Coalfield, one of the oldest coal mining districts in the Pittsburgh coal basin, West Virginia, USA. As closures proceeded and mines began to flood, US environmental regulations were first enacted mandating mine water control and treatment, rendering uncontrolled surface discharges unacceptable. The purpose of this study is to present this flooding history and to identify critical events that determined how mine pools evolved in this case. Also examined is the strategy developed to control and treat water from these mines. Flooding is visualized using both water level hydrographs and mine flooding maps with the latter constructed assuming mine water hydraulic continuity between one or more mines. The earliest flooding formed small pools within near-surface mines closed prior to 1962 yet still pumped following closure to minimize leaking into adjacent still-active workings. These subpools gradually enlarged and merged as more closures occurred and the need for protective pumping was removed, forming what is today referred to as the unconfined Fairmont Pool. Later, deeper mines, separated by intact updip barriers from the Fairmont Pool, were closed and flooded more gradually, supplied in large part by leakage from the Fairmont Pool. By 1985, all mines except 2 had closed and by 1994 all had fully flooded, with the Fairmont Pool interconnected to deeper single mine pools via barrier leakage. As protective pumping ceased, the Fairmont Pool rose to a water level 3 m higher than surface drainage elevation and in 1997 discharged from an undermined section of Buffalo Creek near the Monongahela River. The principal mine operator in the basin then designed a pumping system to transfer water from the Fairmont Pool to their existing treatment facilities to the north, thus terminating the discharge. It may be concluded that the progress of mine flooding was influenced by mining history and design, by the timing of closures, by barrier leakage conditions, and by geologic structure. A key element in how flooding proceeded was the presence of a series of intact barriers separating deep from shallow mines. The shallow mines closed and flooded early, but then lost sufficient water by barrier leakage into the deeper mines to delay the completion of flooding until after the deep mines had all closed and flooded as well. Intensive mine water control has continued from the 1997 breakout to the present. The final water control scheme was likely unanticipated and serendipitous; future district-wide mining efforts should be advised to consider in advance closeout strategies to control mine water postmining.

Donovan, Joseph J.↗
DOE OSTI2013

Implementation of Information Management System for Radiation Safety of Personnel at the Russian Northwest Center for Radioactive Waste Management 'SevRAO' - 13131

The report is an overview of the information-analytical system designed to assure radiation safety of workers. The system was implemented in the Northwest Radioactive Waste Management Center 'SevRAO' (which is a branch of the Federal State Unitary Enterprise 'Radioactive Waste Management Enterprise RosRAO'). The center is located in the Northwest Russia. In respect to 'SevRAO', the Federal Medical-Biological Agency is the regulatory body, which deals with issues of radiation control. The main document to regulate radiation control is 'Reference levels of radiation factors in radioactive wastes management center'. This document contains about 250 parameters. We have developed a software tool to simplify control of these parameters. The software includes: input interface, the database, dose calculating module and analytical block. Input interface is used to enter radiation environment data. Dose calculating module calculates the dose on the route. Analytical block optimizes and analyzes radiation situation maps. Much attention is paid to the GUI and graphical representation of results. The operator can enter the route at the industrial site or watch the fluctuations of the dose rate field on the map. Most of the results are presented in a visual form. Here we present some analytical tasks, such as comparison of the dose rate in some point with control levels at this point, to be solved for the purpose of radiation safety control. The program helps to identify points making the largest contribution to the collective dose of the personnel. The tool can automatically calculate the route with the lowest dose, compare and choose the best route. The program uses several options to visualize the radiation environment at the industrial site. This system will be useful for radiation monitoring services during the operation, planning of works and development of scenarios. The paper presents some applications of this system on real data over three years - from March 2009 to February 2012. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2014

Time-Adjusted Internal Target Volume: A Novel Approach Focusing on Heterogeneity of Tumor Motion Based on 4-Dimensional Computed Tomography Imaging for Radiation Therapy Planning of Lung Cancer

Purpose: To consider nonuniform tumor motion within the internal target volume (ITV) by defining time-adjusted ITV (TTV), a volume designed to include heterogeneity of tumor existence on the basis of 4-dimensional computed tomography (4D-CT). Methods and Materials: We evaluated 30 lung cancer patients. Breath-hold CT (BH-CT) and free-breathing 4D-CT scans were acquired for each patient. The tumors were manually delineated using a lung CT window setting (window, 1600 HU; level, −300 HU). Tumor in BH-CT images was defined as gross tumor volume (GTV), and the sum of tumors in 4D-CT images was defined as ITV-4D. The TTV images were generated from the 4D-CT datasets, and the tumor existence probability within ITV-4D was calculated. We calculated the TTV{sub 80} value, which is the percentage of the volume with a tumor existence probability that exceeded 80% on ITV-4D. Several factors that affected the TTV{sub 80} value, such as the ITV-4D/GTV ratio or tumor centroid deviation, were evaluated. Results: Time-adjusted ITV images were acquired for all patients, and tumor respiratory motion heterogeneity was visualized. The median (range) ITV-4D/GTV ratio and median tumor centroid deviation were 1.6 (1.0-4.1) and 6.3 mm (0.1-30.3 mm), respectively. The median TTV{sub 80} value was 43.3% (2.9-98.7%). Strong correlations were observed between the TTV{sub 80} value and the ITV-4D/GTV ratio (R=−0.71) and tumor centroid deviation (R=−0.72). The TTV images revealed the tumor motion pattern features within ITV. Conclusions: The TTV images reflected nonuniform tumor motion, and they revealed the tumor motion pattern features, suggesting that the TTV concept may facilitate various aspects of radiation therapy planning of lung cancer while incorporating respiratory motion in the future.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

TU-H-206-07: Assessment of Geometric Distortion in EPI with a SPAMM Tagged Acquisition

Purpose: Echo planar imaging (EPI) is known to exhibit gross geometric distortion caused by multiple factors, including B0 inhomgeneity and transient eddy currents. However, diffusion weighted (DW) EPI has become indispensable for diagnosis and therapy assessment. We propose a methodology for quantifying distortion in EPI sequences that does not require the use of dedicated spatial accuracy phantoms, enabling flexibility in phantom design for QA of distortion effects in EPI protocols. Methods: The proposed methodology utilizes a saturation technique known as Spatial Modulation of Magnetization (SPAMM) that tags the imaging subject with saturated grid lines. Originally intended for tracking cardiac motion, these grids are applied to assess differences between diffusion weighting directions and b-values, or against a more geometrically robust sequence such as fast spin echo (FSE). The saturation preparation sequence consists of binomially weighted (e.g. 1-3-3-1) pulses interleaved with gradient blips along the frequency encode direction, followed by the same sequence with gradient blips in the phase encode direction. Three phantoms were assessed with these sequences: a spherical head-sized phantom, a large shimming phantom, and a modified PET ACR phantom that included compartments of water, air, oil, and Teflon. Each phantom was acquired with three sequences using parameters from a clinically appropriate protocol (22 cm head or 46 cm abdomen): a conventional DW-EPI sequence (3 DW directions), and both the DW-EPI and FSE sequences with tagging. Differences in grid locations were visualized with minimum intensity projection between images, and measured using intersecting locations on the grids. Results: Grid lines were clearly visualized on tagged images and enabled quantification of distortions. Maximum eddy current induced errors of 10.8 to 14.8 mm were observed in areas away from isocenter with DW gradients applied in various directions. Conclusion: SPAMM tagging provides a promising mechanism for assessing spatial distribution of distortion in EPI sequences.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Hydrodynamic conditions in laser irradiated buried layer experiments

The calculation of open shell ionization level and radiative properties of materials in Non-Local Thermal Equilibrium (NLTE) is currently still a major challenge for any atomic model. The predictions of various NLTE atomic codes at these conditions still differ significantly. In recent years, a new buried layer platform was developed at the Lawrence Livermore National Laboratory and the Laboratory for Laser Energetics. This platform is used to measure ionization distribution and emission of open L-shell, mid-Z ions and open M-shell, high-Z ions at NLTE conditions that are relevant in many laser plasma applications. These experiments offer a unique chance for benchmarking the atomic models. In order to perform these experiments, a uniform well characterized plasma source is required. In this work, we present one-dimensional (1D) and two-dimensional simulations of the experimental platform. These simulations were used for both the design and the analysis of the experiments. The simulations demonstrate the different phases of hydrodynamic evolution of the target and identify the time windows in which uniform conditions can be achieved. A 1D expansion of the target was found to be adequate to describe the target's evolution for most of the experiment duration. The fast 1D simulations were compared with recent experimental results from the Omega laser facility. The sensitivity of the results to several modeling parameters such as the electron flux limiter and laser resonant absorption is reported.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Physics-based compact modeling of electro-thermal memristors: Negative differential resistance, local activity, and non-local dynamical bifurcations

Leon Chua's Local Activity theory quantitatively relates the compact model of an isolated nonlinear circuit element, such as a memristor, to its potential for desired dynamical behaviors when externally coupled to passive elements in a circuit. However, the theory's use has often been limited to potentially unphysical toy models and analyses of small-signal linear circuits containing pseudo-elements (resistors, capacitors, and inductors), which provide little insight into required physical, material, and device properties. Furthermore, the Local Activity concept relies on a local analysis and must be complemented by examining dynamical behavior far away from the steady-states of a circuit. In this work, we review and study a class of generic and extended one-dimensional electro-thermal memristors (i.e., temperature is the sole state variable), re-framing the analysis in terms of physically motivated definitions and visualizations to derive intuitive compact models and simulate their dynamical behavior in terms of experimentally measurable properties, such as electrical and thermal conductance and capacitance and their derivatives with respect to voltage and temperature. Within this unified framework, we connect steady-state phenomena, such as negative differential resistance, and dynamical behaviors, such as instability, oscillations, and bifurcations, through a set of dimensionless nonlinearity parameters. In particular, we reveal that the reactance associated with electro-thermal memristors is the result of a phase shift between oscillating current and voltage induced by the dynamical delay and coupling between the electrical and thermal variables. We thus, demonstrate both the utility and limitations of local analyses to understand non-local dynamical behavior. Critically for future experimentation, the analyses show that external coupling of a memristor to impedances within modern sourcing and measurement instruments can dominate the response of the total circuit, making it impossible to characterize the response of an uncoupled circuit element for which a compact model is desired. However, these effects can be minimized by proper understanding of the Local Activity theory to design and utilize purpose-built instruments.

Brown, Timothy D. (ORCID:0000000347068355)↗
DOE OSTI2022

Improved Method for Evaluating and Specifying the Chromaticity of Light Sources

This article recommends a method for calculating and specifying light source chromaticity using the CIE 2015 10° color matching functions (CMFs), which, according to analysis of existing psychophysical experiment data, can reduce visual mismatch compared to specifications based on the traditional CIE 1931 2° CMFs. Specifically, this work evaluates, documents, and recommends for adoption a supporting system of measures to be used with the CIE 2015 10° CMFs: a new uniform chromaticity scale (UCS) diagram with coordinates (s, t), a measure of correlated color temperature (CCTst), and a measure of distance from the Planckian locus (Dst). It also presents options for updating nominal classification quadrangles. A complete method of this nature has not yet been standardized, which may be contributing to the slow uptake of the CIE 2015 CMFs. The proposed tools are analogous to u, v, CCT, Duv, and the ANSI C78.377 nominal classification quadrangles that are currently specified in the CIE 1960 UCS using the CIE 1931 2° CMFs. While conceptually equivalent, the differences between the current standard method and the new st system are important for reducing unintended mismatch in the chromaticity of light. Furthermore, the implications of changing chromaticity specification methods are identified by a comparison over a diverse set of real light source SPDs. Finally, as a step toward improving the design and specification of light sources for illumination purposes, we propose a process for implementing the recommendations.

42 ENGINEERING↗
DOE OSTI2013

Quantum dot coating of baculoviral vectors enables visualization of transduced cells and tissues

Highlights: •The use of quantum dot (QD)-labeled viral vectors for in vivo imaging is not well investigated. •A new method to label enveloped baculovirus with glutathione-capped CdTe QDs is developed. •The labeling enables the identification of transduced, cultured cells based on fluorescence. •The labeling also allows evaluation of viral transduction in a real-time manner in living mice. •The method has the potential to assess viral vector-based gene therapy protocols in future. -- Abstract: Imaging of transduced cells and tissues is valuable in developing gene transfer vectors and evaluating gene therapy efficacy. We report here a simple method to use bright and photostable quantum dots to label baculovirus, an emerging gene therapy vector. The labeling was achieved through the non-covalent interaction of glutathione-capped CdTe quantum dots with the virus envelope, without the use of chemical conjugation. The quantum dot labeling was nondestructive to viral transduction function and enabled the identification of baculoviral vector-transduced, living cells based on red fluorescence. When the labeled baculoviral vectors were injected intravenously or intraventricularly for in vivo delivery of a transgene into mice, quantum dot fluorescence signals allow us monitor whether or not the injected tissues were transduced. More importantly, using a dual-color whole-body imaging technology, we demonstrated that in vivo viral transduction could be evaluated in a real-time manner in living mice. Thus, our method of labeling a read-to-use gene delivery vector with quantum dots could be useful towards the improvement of vector design and will have the potential to assess baculovirus-based gene therapy protocols in future.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-C-209-05: Monte Carlo Model of a Prototype Backscatter X-Ray (BSX) Imager for Projective and Selective Object-Plane Imaging

Purpose: To develop a Monte Carlo N-Particle (MCNP) model for the validation of a prototype backscatter x-ray (BSX) imager, and optimization of BSX technology for medical applications, including selective object-plane imaging. Methods: BSX is an emerging technology that represents an alternative to conventional computed tomography (CT) and projective digital radiography (DR). It employs detectors located on the same side as the incident x-ray source, making use of backscatter and avoiding ring geometry to enclose the imaging object. Current BSX imagers suffer from low spatial resolution. A MCNP model was designed to replicate a BSX prototype used for flaw detection in industrial materials. This prototype consisted of a 1.5mm diameter 60kVp pencil beam surrounded by a ring of four 5.0cm diameter NaI scintillation detectors. The imaging phantom consisted of a 2.9cm thick aluminum plate with five 0.6cm diameter holes drilled halfway. The experimental image was created using a raster scanning motion (in 1.5mm increments). Results: A qualitative comparison between the physical and simulated images showed very good agreement with 1.5mm spatial resolution in plane perpendicular to incident x-ray beam. The MCNP model developed the concept of radiography by selective plane detection (RSPD) for BSX, whereby specific object planes can be imaged by varying kVp. 10keV increments in mean x-ray energy yielded 4mm thick slice resolution in the phantom. Image resolution in the MCNP model can be further increased by increasing the number of detectors, and decreasing raster step size. Conclusion: MCNP modelling was used to validate a prototype BSX imager and introduce the RSPD concept, allowing for selective object-plane imaging. There was very good visual agreement between the experimental and MCNP imaging. Beyond optimizing system parameters for the existing prototype, new geometries can be investigated for volumetric image acquisition in medical applications. This material is based upon work supported under an Integrated University Program Graduate Fellowship sponsored by the Department of Energy Office of Nuclear Energy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Report on High Energy Arcing Fault Experiments

This report documents an experimental program designed to investigate High Energy Arcing Fault (HEAF) phenomena for medium voltage electrical switchgear containing aluminum conductors. This report covers full-scale laboratory experiments using representative nuclear power plant (NPP) three-phase electrical equipment. Electrical, thermal, and pressure data were recorded for each experiment and documented in this report. This report covers four of the fourteen planned medium voltage electrical enclosure experiments. Subsequent reports will document the additional experiments performed in the future. The experiments were performed at KEMA Labs located in Chalfont, Pennsylvania. The experimental design, setup, and execution were completed by staff from the United States Nuclear Regulatory Commission (NRC), the National Institute of Standards and Technology (NIST), Sandia National Laboratories (SNL) and KEMA. In addition, representatives from the Electric Power Research Institute (EPRI) observed some of the experimental setups and execution. The HEAF experiments were performed on four near-identical units of General Electric metal-clad medium voltage switchgear. The three-phase arcing fault was initiated on the primary cable connection bus. All four experiments used the same system voltage (6.9 kV) but varied the current and duration. Real-time electrical operating conditions, including voltage, current and frequency, were measured during the experiments. Heat fluxes and incident energies were measured with plate thermometers and slug calorimeters at various locations around the electrical enclosures. Internal enclosure pressures were measured during the experiments. The experiments were documented with normal and high-speed videography, infrared imaging, and photography. Insights from the experimental series included timing information related to enclosure breach, event progression, mass loss measurements for electrodes and steel enclosures, peak pressure rise, particle analysis, along with visual and thermal imaging data to better understand and characterize the hazard. These results will be used in subsequent efforts to advance the state of knowledge related to HEAF.

42 ENGINEERING↗
DOE OSTI2026

Validation and Verification of Python based Neutron Spectrum Unfolding Software

To validate and verify the python-based code (PySL), designed to replicate the programs used by STAYSL for Beam Correction Factor (BCF) and Self-Shielding Factor (SHIELD), a series of tests were performed. To test BCF a python script was written to generate a random flux history file and both versions of the code processed the data. The test verified matching values up to at least one decimal place, approximately 10,000 tests where run and each one passed. Isotopes began to fail the tests once neutron saturation was reached. To verify this the total time of exposure was varied the isotopes that failed were compared to a list of their half-lives. The test process for SHIELD was very similar but, in this case, the code began by producing an input file with varying thickness and device type/environment for the SHIELD input. The failure condition for this test was if any of the data points for an isotope had a difference above 3%. Approximately 40 of these tests were run and there were only 3 isotopes that had reoccurring failures but only 2% of their points were above the 3% difference. A visual comparison was conducted by plotting the results from both programs. Although the test failed, the differences between their values were minuscule, and the self-shielding factor’s shape was preserved when plotted. Next steps for this project will be validating and verifying the python-based SigPhi code and then reproducing and testing the least squares unfolding performed by STAYSL.

73 - NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Electron Dose-Controlled Formation, Growth, and Assembly of Nanoclusters and Nanoparticles from Aurophilic Au(I)–Thiolate Ensemble on Surfaces

The ability to precisely control electron irradiationinduced formation, growth, and assembly of nanoclusters or nanoparticles on a solid surface is important for design and creation of catalytically or chemically active surface sites and interfaces free from chemical reducing agents. Here, we show the results of an investigation of the electron dose-controlled formation, growth, and assembly of nanoclusters and nanoparticles in a molecularly assembled thin film of Au(I)–thiolate motifs on a substrate, highlighting an in situ monitoring of the evolution of morphology under controlled electron dose. With aurophilic motifs of Au(I)–thiolate being confined by electrostatic interactions, the sizes of Au nanoclusters and nanoparticles were shown to increase with electron dose, revealing a propensity of a string alignment of the grown nanoclusters and nanoparticles. This growth preference to onedimensional assembly is supported by the analysis of the surface reaction kinetics in terms of the surface density of electron dose for the growth of the nanoclusters and nanoparticles. Here, the electron dose-controlled size-focusing and directional assembly of nanoclusters and nanoparticles may be exploited as new strategy for the precise control of nanoclusters or nanoparticles and their assemblies on solid surfaces not only free from chemical reducing agent but also with the ability of visual monitoring of the morphological evolution during growth.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Sim-Situ: A Framework for the Faithful Simulation of in situ Processing

The amount of data generated by numerical simulations in various scientific domains led to a fundamental redesign of how the analysis and visualization of simulation outputs are performed. The throughput and capacity of storage subsystems have not evolved as fast as the computing power in extreme-scale supercomputers, making the classical post-hoc approach highly inefficient. In situ processing has then emerged as a solution in which simulation and data analysis/visualization are intertwined for better performance and greater interactivity.Determining the best allocation, i.e., how many resources to allocate to simulation and analysis respectively, mapping, i.e., where and at which frequency to run the analysis/visualization, and data transfer mode is a complex task whose performance assessment is crucial to the efficient execution of in situ processing. However, such a performance evaluation of different strategies usually relies either on directly running them on the targeted execution environments, which can rapidly become extremely time- and resource-consuming, or on resorting to simplified models of the components of an in situ application, which can lack of realism. In both cases, the validity of the performance evaluation is limited.In this paper, we present Sim-Situ, a simulation-based framework for the faithful performance evaluation of in situ processing strategies. We designed Sim-Situ to reflect the typical features of in situ processing systems. Thanks to its modular design, Sim-situ has the necessary flexibility to easily and faithfully evaluate the behavior and performance of various allocation, mapping, and data transfer strategies. We illustrate the simulation capabilities of Sim-Situ on a Molecular Dynamics use case. We study the impact of different strategies on performance and show how users can leverage Sim-Situ to determine interesting tradeoffs when adding analysis/visualization components to their application.

Honoré, Valentin↗