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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Ultrafast CMOS image sensors and data-enabled super-resolution for multimodal radiographic imaging and tomography

We summarize recent progress in ultrafast Complementary Metal Oxide Semiconductor (CMOS) image sensor development and the application of neural networks for post-processing of CMOS and charge-coupled device (CCD) image data to achieve sub-pixel resolution (thus $super$-$resolution$). The combination of novel CMOS pixel designs and data-enabled image post-processing provides a promising path towards ultrafast high-resolution multi-modal radiographic imaging and tomography applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Surrogate Model Based Optimization for Finding Robust Deep Learning Model Architectures

Deep Learning (DL) models are increasingly used throughout the sciences. However, their performance and usefulness depend greatly on their architecture which is defined by hyperparameters such as the number of nodes, layers, the learning rate, etc. Tuning these hyperparameters is time-consuming because evaluating their performance requires a lengthy training step. Stochastic optimizers used in training lead to performance variability and potentially prediction reliability issues. In this talk, we will describe an automated optimization method based on surrogate models and active learning strategies for tuning DL model architectures. We take into account the prediction variability with the goal to identify architectures that make reliable and robust predictions. We demonstrate our developments on an application arising in particle physics.

deep learning↗

DOE OSTI2023

Correlated Signal Analysis for Nuclear Emergency Response

In the context of nuclear emergency response (NER) scenarios, the critical task is to quickly identify a "black box" as a potential threat, as failing to do so could have catastrophic consequences. Techniques for passive assay of a “black box” typically include gamma-ray spectroscopy and neutron coincidence/multiplicity counting. However, there are significant challenges associated with these type of measurements. First, the presence of intervening materials can obstruct the detection of relevant signatures. Second, the presence of strong non-fission neutron sources, like (α, n) emitters, can add uncertainties to the neutron multiplicity analysis. In our LDRD-MFR Phase II work, a portable neutron spectrometer, called the Compact Fast Neutron Spectrometer (CFNS), was developed for NER applications. The CFNS system leverages information-rich neutron energy spectra to derive actionable information. This work investigates the use of correlated signals in the CFNS from special nuclear material (SNM) to characterize physical properties, such as intervening shielding material and fission to non-fission neutron contributions. In this report, the Phase II results from bulk SNM measurements at the National Criticality Experiments Research Center (NCERC) are briefly discussed along with the motivation for this work. Afterwards, simulations using the MCNPX-PoliMi transport code are discussed, which were used to expand our correlated signal study. Signal triggered analysis for neutron multiplicity extraction will also be discussed. Lastly, the use neutron-photon correlations for intervening material identification are shown, along with the use of correlated neutron energy spectra for α-ratio extraction.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Commissioning Guidance for Energy Savings Performance Contracts (ESPCs)

This Commissioning Guidance for Energy Savings Performance Contracts (ESPCs) is DOE’s official guidance for ordering agencies under the current DOE ESPC IDIQ contract. This guidance document explains how commissioning of energy conservation measures (ECMs) and water conservation measures (WCMs) is incorporated into the ESPC process, roles and responsibilities in project commissioning, and key elements of commissioning. This document updates the previous version, released in 2015. This guidance can also be used as applicable in the development of ESPC ENABLE and UESC performance assurance plans.

Walker, Christine↗

DOE OSTI2023

Blackout Diffusion: Generative Diffusion Models in Discrete-State Spaces

Typical generative diffusion models rely on a Gaussian diffusion process for training the backward transformations, which can then be used to generate samples from Gaussian noise. However, real world data often takes place in discrete-state spaces, including many scientific applications. Here, we develop a theoretical formulation for arbitrary discrete-state Markov processes in the forward diffusion process using exact (as opposed to variational) analysis. We relate the theory to the existing continuous-state Gaussian diffusion as well as other approaches to discrete diffusion, and identify the corresponding reverse-time stochastic process and score function in the continuous-time setting, and the reverse-time mapping in the discrete-time setting. As an example of this framework, we introduce “Blackout Diffusion”, which learns to produce samples from an empty image instead of from noise. Numerical experiments on the CIFAR-10, Binarized MNIST, and CelebA datasets confirm the feasibility of our approach. Generalizing from specific (Gaussian) forward processes to discrete-state processes without a variational approximation sheds light on how to interpret diffusion models, which we discuss.

Santos, Javier E.↗

DOE OSTI2025

Faraday Slidedeck

Faraday is a data science and visualization platform for electrochemical impedance spectroscopy. The slide deck is a visual guide with high-level information pertaining to the background, theory, and development of the application.

data warehouse↗

DOE OSTI2025

Actinium purification from elemental components of stainless steel and aluminum

Radioisotopes of actinium are valuable because of their potential use in the medical industry. Actinium-225 shows promise for treating disease—like cancer—via targeted alpha therapy (TAT), and the longer-lived actinium-227 is the parent of two radionuclides with potential application in TAT radiopharmaceuticals, thorium-227 and radium-223. Continuing progress in the development of these medical applications requires robust and diverse methods for extracting and purifying actinium from a wide range of matrices. Further, to define the strengths and limitations of separation methods commonly employed in actinium processing, we characterized the performance of ion exchange and extraction chromatographic steps for removing contaminants found in stainless steel (chromium, iron, nickel, and silicon) and aluminum from actinium-227. While AG-MP1 anion exchange resin with HCl (aq) successfully removed iron, cation exchanger AG 50W-X8 removed most other contaminants. The most persistent contaminant was aluminum, which was removed using a DGA Normal extraction resin. These results are presented within the context of applying that methodology toward actinium purification strategies.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Protein-Mimetic Self-Assembly with Synthetic Macromolecules

Protein-mimetic amphiphiles have significant promise as a platform to access the complex functions of natural biological materials and incorporate the tunability and environmental resilience of synthetic materials. The fields of polymer chemistry and chemical biology have concurrently approached the development of biomimetic amphiphiles with materials ranging from random amphiphilic copolymers to peptide–lipid conjugates. In this Perspective, we incorporate strategies from diverse chemical arenas for controlling assembled morphologies and dynamics of protein-mimetic synthetic macromolecules. An overview of significant advances in peptide amphiphiles and single-chain polymer nanoparticles provides the foundation for comparing recent advances in the implementation of multiple intermolecular interactions and computational strategies to fine-tune the assembled structures. We aim to bridge these fields, combining insights from multiple disciplines to inspire new approaches for the development of protein-mimetic materials, as these assemblies have far-reaching applications including in the development of new sensors, catalysts, and therapeutics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Sandia and Ditch Witch Technology Commercialization Fund Integral Motor and Percussive Hammer

This report captures the results of development and testing of a integral downhole motor and percussive hammer used for drilling in near-surface hard rock formations. The work was funded through the DOE Office of Technology Transitions Technology Commercialization Fund. It was a collaboration between Sandia National Labs and The Charles Machine Works (aka Ditch Witch). In the collaboration, Sandia developed a pneumatic motor derived from an indexing tool used in other drilling applications, and Ditch Witch developed the bearing pack tied to the output shaft of the motor as well as the angled beacon housing used for directional control.

15 GEOTHERMAL ENERGY↗

DOE OSTI2023

Development of Building Design Optimization Methodology: Residential Building Applications

Building design optimization is a highly complex problem, requiring long computational running processes because of the many options that exist when a building is being designed. This paper introduces an integrated approach through which to perform this optimization within an acceptable time frame. The approach includes the methods of variable selection, model simplification, and a sequential optimization process. Using singular value decomposition, a large number of design variables is reduced to a smaller subset that can be solved more quickly through the optimization algorithm. To expedite the variable selection process, a modeling approach that quickly simulates annual energy consumption was developed to replace full annual energy simulations. The developed methodology was applied to two residential buildings in the US, and the results are discussed herein. To assess the accuracy of the integrated optimization methodology, the optimized life cycle costs are compaa variables demonstrating the strongest contributions in the optimization study were identified. The proposed methodology significantly shortened the time requirements for the optimization processes of the two case studies by 74% and 84%; the optimized life cycle costs were within 0.05% and 0.06%, respectively, of the optimum point.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Development of a framework for sequential Bayesian design of experiments: Application to a pilot-scale solvent-based CO 2 capture process

In this paper, a methodology is developed for sequential design of experiments (SDoE) for process systems and applied to a solvent-based CO 2 capture system. In this approach, the prior knowledge of the system is used to prioritize process data collection at specific operating conditions. These data are then incorporated into a Bayesian inference methodology for updating a stochastic model by refining estimations of its underlying parameters, and the updated model is then used to generate the next set of test runs. Thus, the new knowledge obtained from the data is used to guide subsequent iterations of the experimental runs, ensuring that the overall data collection is maximally informative given that most experimental campaigns, especially at pilot or higher-scale plants, are costly, time-consuming, and resource-limited. The test run objective for this work was to minimize the maximum model prediction uncertainty for key output variables, but the methodology is generic and can be readily applied to other test run objectives. This methodology is applied to an aqueous monoethanolamine (MEA) pilot plant campaign at the National Carbon Capture Center (NCCC) in Wilsonville, Alabama, USA. The SDoE framework was utilized for two iterations, while collecting 18 sets of data representing different process conditions, and this resulted in an overall average reduction in uncertainty of approximately 50% in the prediction of CO 2 capture percentage. Moreover, 11 additional data sets were obtained with variation of absorber packing height for further model validation. This work shows the capability of the SDoE framework to maximize learning given limited resources, allowing for the reduction of model uncertainty, which is of great importance for many applications including reduction of technical risk associated with scale-up and economic analysis.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2020

Understanding the use of message passing interface in exascale proxy applications

The Exascale Computing Project (ECP) focuses on the development of future exascale-capable applications. Most ECP applications use the message passing interface (MPI) as their parallel programming model with mini-apps serving as proxies. This paper explores the explicit usage of MPI in such ECP proxy applications. We empirically analyze 14 proxy applications from the ECP Proxy Apps Suite. We use the MPI profiling interface (PMPI) to collect MPI usage patterns in ECP proxy apps. Our analysis shows that a small subset of features from MPI is commonly used in the proxies of exascale-capable applications, even when they reference third-party libraries. Overall, this study is intended to provide a better understanding of the use of MPI in current exascale applications. The findings can help focus software investments made for exascale systems in the MPI middleware including optimization, fault-tolerance, tuning, and hardware-offload.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Containerization of Phase-2 Tracker Data Acquisition and Control Framework

The CMS Experiment has started an extensive upgrade program in the context of the High-Luminosity phase of the LHC (Phase-2). In order to cope with the highly demanding High-Luminosity conditions, CMS will need a completely new inner and outer tracking detectors. On top of R&D development, a Data AcQuisition (DAQ) software is being developed along with different applications to control, monitor and validate the newly produced modules of the future tracker. As more and more developers are getting involved to maintain all those codes, an environment where software and applications can work independently of the host machine operating system is crucial. The Phase-2 Tracker group decided to make use of Docker as containerization solution for its framework. This poster describes the containerization of DAQ software/applications utilized to test and validate the Tracker modules. This includes continuous integration and continuous deployment (so-called CI/CD) and running GUI applications inside containers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Cabana: A Performance Portable Library for Particle-Based Simulations

Particle-based simulations are ubiquitous throughout many fields of computational science and engineering, spanning the atomistic level with molecular dynamics (MD), to mesoscale particle-in-cell (PIC) simulations for solid mechanics, device-scale modeling with PIC methods for plasma physics, and massive N-body cosmology simulations of galaxy structures, with many other methods in between (Hockney & Eastwood, 1989). While these methods use particles to represent significantly different entities with completely different physical models, many low-level details are shared including performant algorithms for short- and/or long-range particle interactions, multi-node particle communication patterns, and other data management tasks such as particle sorting and neighbor list construction. Cabana is a performance portable library for particle-based simulations, developed as part of the Co-Design Center for Particle Applications (CoPA) within the Exascale Computing Project (ECP) (Alexander et al., 2020). The CoPA project and its full development scope, including ECP partner applications, algorithm development, and similar software libraries for quantum MD, is described in (Mniszewski et al., 2021). Cabana uses the Kokkos library for on-node parallelism (Edwards et al., 2014; Trott et al., 2022), enabling simulation on multi-core CPU and GPU architectures, and MPI for GPU-aware, multi-node communication. Cabana provides particle simulation capabilities on almost all current Kokkos backends, including serial execution, OpenMP (including OpenMP-Target for GPUs), CUDA (NVIDIA GPUs), HIP (AMD GPUs), and SYCL (Intel GPUs), providing a clear path for the coming generation of accelerator-based exascale hardware. Cabana builds on Kokkos by providing new particle data structures and particle algorithms resulting in a similar execution policy-based, node-level programming model that is intended to be used in addition to the core Kokkos library within an application. Cabana is designed as an application and physics agnostic, but particle-specific toolkit which can either be used to generate a new application, or to be used as needed in existing applications at various levels of invasiveness including through interfaces that wrap user memory in existing data structures.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

DXT Explorer v0.1

DTX Explorer is a tool to generate interactive data visualizations of Darshan I/O traces collected from HPC applications. Its goal is to provide an easy and interactive way for researchers and developers to explore their application's I/O behavior and detect possible I/O bottlenecks that are impacting performance.

Bez, Jean Luca↗

DOE OSTI2022

DXT Explorer v2.0

Bez, JeanLuca↗

DOE OSTI2021

Development of FD-SOI cryogenic amplifier for application to STJ readout in COBAND project

The COBAND is a project of an experimental search for the cosmic background neutrino decay [1] – [9] . The existence of the cosmic background neutrino is predicted as a relic of the big bang in the theoretical cosmology. Since the neutrino is found to have mass generations and mixing between them, a heavier neutrino is possible to decay to a lighter neutrino with a far-infrared photon, even though its lifetime is expected to be much longer than the age of the universe [10] . However, neither the cosmic background neutrino nor the neutrino decay is yet established experimentally. Only a lower limit in the order of 10 12 years is given on the heaviest neutrino lifetime. We, thus, search for photons which come from the cosmic background neutrino decays. The photons from the cosmic background neutrino decays are expected to shape a spectrum of a unique signature with a sharp edge at a wavelength of around 50μm depending on the heaviest neutrino mass. To identify the signature against the overwhelming zodiacal emission foreground as well as the cosmic infrared background, the photodetectors are required to have an ability to measure the FIR spectrum around 50pm with sufficient precision. Thus, we aim at developing a photodetector with capability of FIR photon-by-photon spectrometry. We employ superconducting tunnel junction (STJ) sensors in combination with cryogenic amplifiers for signal readout to maximize the potential of STJ.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

ULTIMATE Phase I project: Development of Niobium-based alloys for Turbine Applications

Current Ni-based alloys used in turbine blade applications are operating at 1100°C which is approximately 90% of the solidus of Ni-based alloys. Further increases in temperature can be achieved only through the use of alloys with higher solidus temperatures such as refractory alloys which include Mo, Nb, W, Ta alloys. Niobium has a unique combination of physical properties that include a high melting point (2468°C), lowest density (8.57 g/cc), and the lowest modulus amongst refractory alloys, a good thermal conductivity that increases from 45 W/mK at room temperature to 62 W/mK at 1093°C, good ductility with fabricability using traditional techniques, high strength, good creep resistance, and general chemical inactivity. Hence niobium alloys offer many advantages for use at the desired temperature of 1300°C. One of the major deterrents to the use of niobium and its alloys at high temperatures is achieving good oxidation resistance. In addition, achieving balanced properties of room temperature strength, ductility, fracture toughness, high temperature strength, and creep resistance required for 1300°C operation at a density of 9 g/cm 3 is extremely challenging since the addition of W which is a potent strengthener increases the density of the alloy. This project seeks to enable the development of a tri-layered turbine blade that can operate continuously at 1300°C with the core of the turbine blade providing good creep resistance, the second layer providing improved oxidation resistance over the core layer, and the third layer being an environmental barrier providing oxidation resistance. The objective of this Phase 1 project was to use computational modeling and advanced characterization tools to develop two classes of Nb alloys which could be used as the core layer and the transition layer. The first class of alloys developed in this project was a Nb-alloy designed to serve as the turbine blade core with excellent room temperature strength, ductility, and high temperature strength and creep resistance required for 1300°C operation. These alloys were designed to contain sufficient solute solution strengthening elements (W, Mo) but constrained by the density of alloy, along with the addition of elements such as Zr, Hf, Ta, C, and N to achieve a combination of primary and secondary carbide precipitation. A total of 38 “creep-resistant” alloys were designed and cast during the duration of the project. Processing techniques were developed to keep the oxygen contents as low as possible with typical oxygen contents less than 250 ppm. One alloy with a density of < 9.5 g/cc was successful in meeting the Phase 2 intermediate project mechanical property milestone requirements of room temperature ductility greater than 1.0%, 1200°C creep strain of less than 3% at 150 MPa and 100 hours in vacuum, and with solidus temperature greater than 1500ᵒC. The second class of alloys was designed to be a Nb-rich alloy with improved oxidation resistance when compared to the core layer and was designed specifically to be compatible with the core layer and the outer environmental barrier coating. This Nb- alloy will be specifically designed to be microstructurally stable at these temperatures when in contact with the core alloy and provide protection against catastrophic failure of the barrier coating. Two alloys were cast and processed but further development was discontinued to focus on the development of the creep resistant alloy.

36 MATERIALS SCIENCE↗