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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Testing of the Authenticatable Container Tracking System (ACTS)

The Authenticatable Container Tracking System (ACTS) is being designed to provide a secure container tag that can be used to optimize chain-of-custody monitoring for packaged nuclear materials as they are being stored, processed, and transported. ACTS is an active device that uses an almost-universal core platform that can be appropriately configured to provide the necessary data acquisition, data logging, and communications functions needed for 21st century material accountancy, monitoring, and tracking applications. The core design supports active monitoring of containment, movement, and location and provides secure data transmission via selectable communication methods that can be used throughout the world. This core architecture enables appropriately designed modules to be easily interfaced to the basic system, thus providing an integration path for current and new technologies. ACTS contains a built-in set of sensors but also supports an expansion bus for up to six additional communications, tracking, or sensing modules that may enhance monitoring and tracking of particular containers for specific applications. ACTS stores events in memory, communicates activity to Argonne National Laboratory’s ARG-US TransPort tracking and information server, and provides options for data encryption and authentication. We are currently beginning a testing phase that will field five devices outdoors in a controlled environment to allow evaluation of the functionality of the systems and the hardness of the devices to outdoor conditions. Partners for this system are Oak Ridge National Laboratory, Argonne National Laboratory, Savannah River National Laboratory, Pacific Northwest National Laboratory, and commercialization partner The Aquila Group.

Britton Jr, Chuck↗
DOE OSTI2015

SU-E-T-527: Is CTV-Based Robust Optimized IMPT in Non-Small-Cell Lung Cancer Robust Against Respiratory Motion?

Purpose: To determine which proton planning technique on average-CT is more vulnerable to respiratory motion induced density changes and interplay effect among (a) IMPT of CTV-based minimax robust optimization with 5mm set-up error considered, (b, c) IMPT/SFUD of 5mm-expanded PTV optimization. Methods: Three planning techniques were optimized in Raystation with a prescription of 60/25 (Gy/fractions) and almost the same OAR constraints/objectives for each of 10 NSCLC patients. 4D dose without/with interplay effect was recalculated on eight 4D-CT phases and accumulated after deforming the dose of each phase to a reference (exhalation phase). The change of D98% of each CTV caused by density changes and interplay was determined. In addition, evaluation of the DVH information vector (D99%, D98%, D95%, Dave, D50%, D2%, D1%) which compares the whole DVH by η score = (cosine similarity × Pearson correlation coefficient − 0.9) × 1000 quantified the degree of DVH change: score below 100 indicates changed DVH. Results: Three 3D plans of each technique satisfied our clinical goals. D98% shift mean±SD (Gy) due to density changes was largest in (c): −0.78±1.1 while (a): −0.11±0.65 and (b): − 0.59±0.93. Also the shift due to interplay effect most was (c): −.54±0.70 whereas (a): −0.25±0.93 and (b): −0.12±0.13. Moreover lowest η score caused by density change was also (c): 69, while (a) and (b) kept around 90. η score also indicated less effect of interplay than density changes. Note that generally the changed DVH were still acceptable clinically. Paired T-tests showed a significantly smaller density change effect in (a) (p<0.05) than in (b) or (c) and no significant difference in interplay effect. Conclusion: CTV-based robust optimized IMPT was more robust against respiratory motion induced density changes than PTV-based IMPT and SFUD. The interplay effect was smaller than the effect of density changes and similar among the three techniques. The JSPS Core-to-Core Program (No. 23003), Japan Society for the Promotion of Science Grant-in-Aid for Scientific Research (No. 23390300), Grant-in-Aid for Young Scientists (B) (No. 21791194) and Grant-in-Aid for Cancer Research (H22-3rd Term Cancer Control-General-043)

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective

Here we present a second-order recursive Fermi-operator expansion scheme using mixed precision floating point operations to perform electronic structure calculations using tensor core units. A performance of over 100 teraFLOPs is achieved for half-precision floating point operations on Nvidia’s A100 tensor core units. The second-order recursive Fermi-operator scheme is formulated in terms of a generalized, differentiable deep neural network structure, which solves the quantum mechanical electronic structure problem. We demonstrate how this network can be accelerated by optimizing the weight and bias values to substantially reduce the number of layers required for convergence. We also show how this machine learning approach can be used to optimize the coefficients of the recursive Fermi-operator expansion to accurately represent the fractional occupation numbers of the electronic states at finite temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Preparing NERSC users for Cori, a Cray XC40 system with Intel many integrated cores

The newest NERSC supercomputer Cori is a Cray XC40 system consisting of 2,388 Intel Xeon Haswell nodes and 9,688 Intel Xeon-Phi “Knights Landing” (KNL) nodes. Compared to the Xeon-based clusters NERSC users are familiar with, optimal performance on Cori requires consideration of KNL mode settings; process, thread, and memory affinity; fine-grain parallelization; vectorization; and use of the high-bandwidth MCDRAM memory. This paper describes our efforts preparing NERSC users for KNL through the NERSC Exascale Science Application Program, Web documentation, and user training. We discuss how we configured the Cori system for usability and productivity, addressing programming concerns, batch system configurations, and default KNL cluster and memory modes. Here, system usage data, job completion analysis, programming and running jobs issues, and a few successful user stories on KNL are presented.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Advances in plasma–wall interaction control for H-mode operation over 100 s with ITER-like tungsten divertor on EAST

A total power injection up to 0.3 GJ has been achieved in EAST long pulse H-mode operation of 101.2 s with an ITER-like water-cooled tungsten (W) mono-block divertor, which has steady-state power exhaust capability of 10 MWm –2 . The peak temperature of W target saturated at 12 s to the value T ~ 500 °C with a heat flux ~3.3 MW m –2 being maintained during the discharge. By tailoring the 3D divertor plasma footprint through edge magnetic topology change, the heat load was broadly dispersed and thus peak heat flux and W sputtering were well controlled. Active feedback control of H-mode detachment with D 2 fuelling or divertor impurity seeding has been achieved successfully, with excellent compatibility with the core plasma performance. Active feedback control of radiative power utilizing neon seeding was achieved with f rad = 18%–41% in H-mode operation, exhibiting potential for heat flux reduction with divertor and edge radiation. This has been further demonstrated in DIII-D high β P H-mode scenario within the joint DIII-D/EAST experiment using impurity seeding from the divertor volume. Steady-state particle control and impurity exhaust has been achieved for long pulse H-mode operation over 100 s with the W divertor by leveraging the effect of drifts and optimized divertor configuration, coupled with strong pumping and extensive wall conditioning. Methods toward the reduction of divertor W sourcing, which is of crucial importance for a metal-wall tokamak, are also explored. These advances provide vital experimental information on favourable core-edge integration for high power, long-pulse H-mode operation in EAST, ITER and CFETR.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

The hTERT core promoter forms three parallel G-quadruplexes

The structure of the 68 nt sequence with G-quadruplex forming potential within the hTERT promoter is disputed. One model features a structure with three stacked parallel G-quadruplex units, while another features an unusual duplex hairpin structure adjoined to two stacked parallel and antiparallel quadruplexes. We report here the results of an integrated structural biology study designed to distinguish between these possibilities. As part of our study, we designed a sequence with an optimized hairpin structure and show that its biophysical and biochemical properties are inconsistent with the structure formed by the hTERT wild-type sequence. By using circular dichroism, thermal denaturation, nuclear magnetic resonance spectroscopy, analytical ultracentrifugation, small-angle X-ray scattering, molecular dynamics simulations and a DNase I cleavage assay we found that the wild type hTERT core promoter folds into a stacked, three-parallel G-quadruplex structure. The hairpin structure is inconsistent with all of our experimental data obtained with the wild-type sequence. All-atom models for both structures were constructed using molecular dynamics simulations. These models accurately predicted the experimental hydrodynamic properties measured for each structure. We found with certainty that the wild-type hTERT promoter sequence does not form a hairpin structure in solution, but rather folds into a compact stacked three-G-quadruplex conformation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Employing MACS/ViBRANT as a Surrogate MARVEL Reactor for Startup Reactivity Tuning and Supervisory Control Processes

Advanced nuclear reactors are a key part of the future of nuclear energy both in the United States and globally. They offer unique benefits for various energy-demanding applications, including use in remote locations, compact size, modular manufacturing, remote monitoring, low and/or variable power rating operation, and reliance on novel technologies to enhance operational safety. To achieve economic feasibility, advanced reactors must significantly reduce their workforces in comparison with the current fleet. Achieving this reduction will occur through reducing staff workloads using technology to achieve autonomous or semi-autonomous operations, demonstrated by comprehensive testing and validation activities. These operations will require both software and hardware platforms during the design and testing phases. While simulations are useful during the design phase, their performance can significantly deviate during actual deployment on hardware. This report presents the outcomes of a collaborative technical initiative between the U.S. Department of Energy (DOE) Microreactor Program (MRP) and Advanced Sensors and Instrumentation (ASI) Program. The collaboration utilized the Microreactor Automated Control System (MACS) hardware platform to bridge the gap between theoretical reactor design and actual startup and control operations. Two key use cases were investigated: facilitating the startup testing period and demonstrating supervisory control. The first use case details the key Microreactor Applications Research Validation and Evaluation (MARVEL) reactor startup physics testing activities conducted using the MACS platform. These activities included drum worth measurements, shutdown margin assessment, temperature feedback analysis, and scram time evaluation, as well as unique testing that would apply to the MARVEL reactor to demonstrate the testing methodologies in a low-risk environment. The MACS platform, serving as a surrogate representation of the MARVEL reactor, proved instrumental in performing these tests. The exercise revealed aspects that led to optimized processes, refined hardware design, and enhanced base software capabilities. By maturing methods and technologies in this manner, the initiative promises to reduce wasted time in the actual on-site reactor deployment effort, thereby saving significant time and resources. The second use case focuses on the development and implementation of supervisory control methods aimed at managing core tilt, which can result from asymmetrical operations or manufacturing imperfections in fuel rods or reactivity control devices. A key objective was to assess and compare the use of artificial intelligence (AI) for supervisory control. The effort aimed to define the role of supervisory control to enhance performance without risking control instability. This effort explored three distinct approaches: rules-based (RB) methods, optimization techniques, and reinforcement learning (RL) algorithms. Each approach was evaluated for its ease of implementation, its usability, and its effectiveness in responding to asymmetries in neutron flux. Comparative analysis of these approaches provided valuable insights into their applicability and effectiveness, offering a robust framework for advanced reactor operations. Together, these two use cases highlight the potential of hardware test beds to help streamline the design, operation, and control of advanced nuclear reactors. This collaborative effort underscores the importance of continued innovation and experimentation in achieving the next generation of safe, reliable, and economically viable nuclear energy solutions.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Conjugation‐Curtailing of Benzodithionopyran‐Cored Molecular Acceptor Enables Efficient Air‐Processed Small Molecule Solar Cells

Abstract Small molecule solar cells (SMSCs) lag a long way behind polymer solar cells. A key limit is the less controllable morphology of small molecule materials, which can be aggravated when incorporating anisotropic nonfullerene acceptors. To fine‐tune the blending morphology within SMSCs, a π‐conjunction curtailing design is applied, which produces a efficient benzodithionopyran‐cored molecular acceptor for nonfullerene SMSCs (NF‐SMSCs). When blended with a molecular donor BDT3TR‐SF to fabricate NF‐SMSCs, the π‐conjunction curtailed molecular acceptor NBDTP‐M obtains an optimal power conversion efficiency (PCE) of up to 10.23%, which is much higher than that of NBDTTP‐M of longer π‐conjunction. It retains 93% of the PCE of devices fabricated in a glove box when all spin‐coating and post‐treating procedures are conducted in ambient air with relative humidity of 25%, which suggests the good air‐processing capability of π‐conjunction curtailed molecules. Detailed X‐ray scattering investigations indicate that the BDT3TR‐SF:NBDTP‐M blend exhibits a blend morphology featuring fine interpenetrating networks with smaller domains and higher phase purity, which results in more efficient charge generation, more balanced charge transport, and less recombination compared to the low‐performance BDT3TR‐SF:NBDTTP‐M blend. This work provides a guideline for molecular acceptors' design toward efficient, low‐cost, air‐processed NF‐SMSCs.

Wu, Hao↗
DOE OSTI2016

New Terthiophene-Conjugated Porphyrin Donors for Highly Efficient Organic Solar Cells

To mimic the natural photosynthetic systems utilizing chlorophylls to absorb light and store light energy, two new porphyrin-based small molecules of PTTR and PTTCNR have been developed for photovoltaic applications. The highest power conversion efficiency of 8.21% is achieved, corresponding to a short-circuit current of 14.30 mA cm –2 , open-circuit voltage of 0.82 V, and fill factor of 70.01%. The excellent device performances can be ascribed to the engineering of molecule structure and film morphology. We report the horizontal conjugation of 3,3"-dihexyl-terthiophene to porphyrin-core with the vertical aliphatic 2-octylundecyl peripheral substitutions, can not only effectively increase the solar flux coverage between the conventional Soret and Q bands of porphyrin unit, but also optimize molecular packing through polymorphism associated with side-chains and the linear π-conjugated backbones. And the additive of 1,8-diiodooctane and subsequent chloroform solvent vapor annealing facilitate the formation of the blend films with [6,6]-phenyl-C 71 -butyric acid methyl ester (PC 71 BM) characteristics of bicontinuous, interpenetrating networks required for efficient charge separation and transportation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Exploring extreme magnetization phenomena in directly driven imploding cylindrical targets

Abstract This paper uses extended-magnetohydrodynamics (MHD) simulations to explore an extreme magnetized plasma regime realizable by cylindrical implosions on the OMEGA laser facility. This regime is characterized by highly compressed magnetic fields (greater than 10 kT across the fuel), which contain a significant proportion of the implosion energy and induce large electrical currents in the plasma. Parameters governing the different magnetization processes such as Ohmic dissipation and suppression of instabilities by magnetic tension are presented, allowing for optimization of experiments to study specific phenomena. For instance, a dopant added to the target gas-fill can enhance magnetic flux compression while enabling spectroscopic diagnosis of the imploding core. In particular, the use of Ar K-shell spectroscopy is investigated by performing detailed non-LTE atomic kinetics and radiative transfer calculations on the MHD data. Direct measurement of the core electron density and temperature would be possible, allowing for both the impact of magnetization on the final temperature and thermal pressure to be obtained. By assuming the magnetic field is frozen into the plasma motion, which is shown to be a good approximation for highly magnetized implosions, spectroscopic diagnosis could be used to estimate which magnetization processes are ruling the implosion dynamics; for example, a relation is given for inferring whether thermally driven or current-driven transport is dominating.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

xcalib : a focal spot calibrator for intense X-ray free-electron laser pulses based on the charge state distributions of light atoms

The xcalib toolkit has been developed to calibrate the beam profile of an X-ray free-electron laser (XFEL) at the focal spot based on the experimental charge state distributions (CSDs) of light atoms. Characterization of the fluence distribution at the focal spot is essential to perform the volume integrations of physical quantities for a quantitative comparison between theoretical and experimental results, especially for fluence-dependent quantities. The use of the CSDs of light atoms is advantageous because CSDs directly reflect experimental conditions at the focal spot, and the properties of light atoms have been well established in both theory and experiment. Theoretical CSDs are obtained using xatom , a toolkit to calculate atomic electronic structure and to simulate ionization dynamics of atoms exposed to intense XFEL pulses, which involves highly excited multiple core-hole states. Employing a simple function with a few parameters, the spatial profile of an XFEL beam is determined by minimizing the difference between theoretical and experimental results. The optimization procedure employing the reinforcement learning technique can automatize and organize calibration procedures which, before, had been performed manually. xcalib has high flexibility, simultaneously combining different optimization methods, sets of charge states, and a wide range of parameter space. Hence, in combination with xatom , xcalib serves as a comprehensive tool to calibrate the fluence profile of a tightly focused XFEL beam in the interaction region.

Instruments & Instrumentation↗
DOE OSTI2015

On the Impact of Execution Models: A Case Study in Computational Chemistry

Efficient utilization of high-performance computing (HPC) platforms is an important and complex problem. Execution models, abstract descriptions of the dynamic runtime behavior of the execution stack, have significant impact on the utilization of HPC systems. Using a computational chemistry kernel as a case study and a wide variety of execution models combined with load balancing techniques, we explore the impact of execution models on the utilization of an HPC system. We demonstrate a 50 percent improvement in performance by using work stealing relative to a more traditional static scheduling approach. We also use a novel semi-matching technique for load balancing that has comparable performance to a traditional hypergraph-based partitioning implementation, which is computationally expensive. Using this study, we found that execution model design choices and assumptions can limit critical optimizations such as global, dynamic load balancing and finding the correct balance between available work units and different system and runtime overheads. With the emergence of multi- and many-core architectures and the consequent growth in the complexity of HPC platforms, we believe that these lessons will be beneficial to researchers tuning diverse applications on modern HPC platforms, especially on emerging dynamic platforms with energy-induced performance variability.

Execution models, computational chemistry, MPI and↗
DOE OSTI2020

Parameter Optimization Toolbox for NS-3 network optimization, NS-3 Parameter Optimization Framework [SWR-18-60]

This simulation-based parameter optimization framework is proposed to tune parameters of different types of communication networks using ns-3 to achieve the optimal network performance. It consists of three main components: an ns-3 packet reporting module; a sampler running simulations with all possible parameter sets for the input parameter variables by using a parallel executor at each generation; and a hybrid optimization algorithm for tuning configurable parameters of hybrid designs and application parameter variables. The proposed hybrid metaheuristic optimization algorithm combines an evolutionary algorithm with a gradient descent function to quickly achieve an approximate globally optimum solution. This software is designed to be used in a multi-core processing Linux environment and run over a long duration of time. The execution time varies depending mainly upon the nature of the ns-3 configuration being simulated. This software includes a custom ns-3 QoS measurement application which must be included with the ns-3 source code during installation of the software.

Hasandka, Adarsh↗
DOE OSTI2020

Multi-Node Program Fuzzing on High Performance Computing Resources

Significant effort is placed on tuning the internal parameters of fuzzers to explore the state space, measured as coverage, of binaries. In this work, we investigate the effects of the external environment on the resulting coverage after fuzzing two binaries with AFL for 24 hours. Parameters such as scaling to multiple nodes, node saturation, and parallel file system type on HPC resources are controlled in order to maximize coverage. It will be shown that employing a parallel file system such as IBM's General Parallel File System offers an advantage for fuzzing operations, since it contains enhancements for performance optimization. When combined with scaling to two and four nodes, while simultaneously restricting the number of coordinated AFL tasks per node on the low end (10-50% of available physical cores), coverage may be enhanced within a shorter period of time. Thus, controlling the external environment is a useful effort.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Operando X-ray Nanocharacterization of Polycrystalline Thin Film Modules

Non-destructive measurement techniques, with high spatial resolution, capable of correlating composition and structure with device properties, are few and far between. For the case of polycrystalline and inhomogeneous materials, the added challenge is that large sampling areas are necessary in order to have a statistical representation of the specimen under study. For the study of grain cores and grain boundaries in polycrystalline solar absorbers this is of particular importance since their dissimilar behavior and variability throughout the samples makes it difficult to draw conclusions and ultimately optimize the materials and devices. Our approach to use state-of-the-art x-ray microscopy to study full module stacks under operating conditions is unique. Understanding the effects of elemental and charge migration under full encapsulation and operating conditions will allow CIGS and CdTe manufactures and in particular our partners in this proposal to modify materials, stacks, architectures, and processing steps to minimize the performance losses through time.

14 SOLAR ENERGY↗
DOE OSTI2023

Improved Fast Reactor Capability of Griffin in FY23

Griffin is a MOOSE based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory under the DOE-NE NEAMS program. In FY23, we enhanced capabilities required for fast reactor analysis. This effort included primarily updating the cross-section generation workflow using MC2-3 for various reactor configurations, such as homogeneous, duct-heterogeneous, ring-heterogeneous, and fully-heterogeneous geometries. In addition, we initiated the implementation of a multi-cycle depletion and shuffling capability. To support fast reactor simulation capabilities, we significantly improved the performance of the DFEM-SN-based R-Z transport solver to efficiently solve ultrafine group (over 1000 groups) transport problems. Additionally, the performance of HFEM-PN was improved by introducing red-black iteration, the cmfd acceleration technique, and various optimizations. We also completed the pin power reconstruction capability to support multiphysics simulations while identifying and addressing issues associated with SPH equivalence parameter approach. These enhanced capabilities for fast reactor core simulations, specially HFEM-PN and pin power reconstruction features, were applied to benchmark problems involving ABTR and ABR-1000. These applications showcased excellent agreement with Monte Carlo and other code solutions in terms of eigenvalue, control rod worth, and assembly and pin powers.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Solvent Phase Optimizations Improve Correlations with Experimental Stability Constants for Aqueous Lanthanide Complexes

Stability constants provide insight into ion complexation in water. While computational studies have been shown to model the energy of the complexation successfully using a thermodynamic cycle approach, it does not extend to calculating the stability constants for 1:1 lanthanide to ligand complexes in solution. Using B3LYP and 6-31+G* Pople basis with small core effective core potential (ECP) on the lanthanum ion, and a solvent model based on the full solute electron density (SMD) solvation model we computed and compared with previously published stability constants of the ligands: acetate, acetohydroximate, acetylacetonate, methanoate, tropolonate, hydroxide, catecholate, malonate, oxalate, phthalate, and sulfate. The best R 2 values for the thermodynamic cycle can only be determined by separating the mono and divalent ions to achieve an R 2 value of 0.86 and 0.74 for mono and divalent ions, respectively. We show that by optimizing the lanthanide-ligand structures in implicit solvent, we achieve an improved correlation between experimental and computed stability constants of R 2 value of 0.89 for the combined mono and divalent ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Optimization Simulations for a Gamma-Ray Calibration Standard for a Cyclic Neutron Activation Analysis Pneumatic System at the Penn State Breazeale Reactor

For new experimental setups, the initial testing and calibrations can be expensive and time consuming without prior optimization. However, these issues can be mitigated using realistic modeling and simulation studies of the proposed system a priori. Specifically, an experiment can be performed virtually using realistic simulations and the expected results evaluated to inform adjustments of the experimental setup to achieve optimum results. At the Penn State Breazeale Reactor, a new pneumatic transfer system has been developed for the detection and characterization of short-lived fission fragments to enhance and complement existing nuclear data. The system accomplishes this task by transporting samples cyclically between an assortment of gamma-ray/neutron detectors and the reactor-core vicinity with sub-second transit times. The measured neutron flux paired with simulations of detector response using Geant4 and a custom module for estimating cascade summing effects and corrections were used to select sample-material masses for system characterization. With the optimized sample masses, an experimental counting plan for characterizing the repeatability of the newly developed pneumatic system was developed. Finally, the predictions made with these simulations allowed for optimization of the irradiation sample characteristics and gamma-ray detection system.

cyclic neutron activation, gamma-ray spectroscopy↗