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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 1,639 records · Page 91
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DOE OSTI2018

Carbon diffusion in molten uranium: an ab initio molecular dynamics study

In this work we used ab initio molecular dynamics (AIMD) within the framework of density functional theory (DFT) and the projector-augmented wave (PAW) method to study carbon diffusion in liquid uranium at temperatures above 1600 K. The electronic interactions of carbon and uranium were described using the local density approximation (LDA). The self-diffusion of uranium based on this approach is compared with literature computational and experimental results for liquid uranium. The temperature dependence of carbon and uranium diffusion in the melt was evaluated by fitting the resulting diffusion coefficients to an Arrhenius relationship. We found that the LDA calculated activation energy for carbon was nearly twice that of uranium: 0.55±0.03 eV for carbon compared to 0.32±0.04 eV for uranium. Structural analysis of the liquid uranium-carbon system is also discussed.

Molecular dynamics computer simulation, Nuclear Pr↗
DOE OSTI2026

Atomistic modeling of lanthanide diffusion in refractory body-centered cubic molybdenum

Lanthanide fission products can strongly interact with candidate cladding alloys, but their transport properties in refractory metals remain poorly understood. Here, in this work, we investigate the atomic-scale diffusion behavior of La, Ce, Pr, and Nd in body-centered cubic (bcc) molybdenum, a potential candidate for advanced nuclear cladding. Self-consistent mean-field transport modeling is performed to evaluate the fission product transport and vacancy mobility, informed by first-principles and nudged elastic band calculations of vacancy formation energies, migration barriers, and solute–vacancy binding characteristics. Compared with bcc Fe, lanthanide solutes in bcc Mo exhibit slower tracer diffusion due to higher vacancy formation and migration energies. Furthermore, the calculations reveal that the influence of fission products on migration barriers in bcc Mo are not as extensive in range compared to bcc Fe. Among the studied lanthanides, La exhibits the strongest vacancy binding while also being the fastest diffuser in Mo. These findings highlight how refractory bcc alloys can reduce fission product infiltration, offering valuable insight into the development of durable cladding systems for advanced reactors.

36 - MATERIALS SCIENCE↗
DOE OSTI2014

HERCULES: Strong Patterns towards More Intelligent Predictive Modeling, In: 2014 43rd International Conference on Parallel Processing

Recent work has shown that program analysis techniques to select meaningful code features of programs are important in the task of deciding the best compiler optimizations. Although, there are many successful state-of-the-art program analysis techniques, they often do not provide a simple method to extract the most expressive information about loops, especially when a target program is computationally intensive with complex loops and data dependencies. In this paper, we introduce a static technique to characterize a program using a pattern-driven system named HERCULES. This characterization technique not only helps a user to understand programs by searching pattern-of-interests, but also can be used for a predictive model that effectively selects the proper compiler optimizations. We formulated 35 loop patterns, then evaluated our characterization technique by comparing the predictive models constructed using HERCULES to three other state-of-the-art characterization methods. We show that our models outperform three state-of-the-art program characterization techniques on two multicore systems in selecting the best optimization combination from a given loop transformation space. We achieved up to 67% of the best possible speedup achievable with the optimization search space we evaluated.

Computer Science↗
DOE OSTI2014

SU-E-T-106: Development of a Collision Prediction Algorithm for Determining Problematic Geometry for SBRT Treatments Using a Stereotactic Body Frame

Purpose: Collision between the gantry and the couch or patient during Radiotherapy is not a common concern for conventional RT (static fields or arc). With the increase in the application of stereotactic planning techniques to the body, collisions have become a greater concern. Non-coplanar beam geometry is desirable in stereotatic treatments in order to achieve sharp gradients and a high conformality. Non-coplanar geometry is less intuitive in the body and often requires an iterative process of planning and dry runs to guarantee deliverability. Methods: Purpose written software was developed in order to predict the likelihood of collision between the head of the gantry and the couch, patient or stereotatic body frame. Using the DICOM plan and structures set, exported by the treatment planning system, this software is able to predict the possibility of a collision. Given the plan's isocenter, treatment geometry and exterior contours, the software is able to determine if a particular beam/arc is clinically deliverable or if collision is imminent. Results: The software was tested on real world treatment plans with untreatable beam geometry. Both static non-coplanar and VMAT plans were tested. Of these, the collision prediction software could identify all as having potentially problematic geometry. Re-plans of the same cases were also tested and validated as deliverable. Conclusion: This software is capable of giving good initial indication of deliverability for treatment plans that utilize complex geometry (SBRT) or have lateral isocenters. This software is not intended to replace the standard pre-treatment QA dry run. The effectiveness is limited to those portions of the patient and immobilization devices that have been included in the simulation CT and contoured in the planning system. It will however aid the planner in reducing the iterations required to create complex treatment geometries necessary to achieve ideal conformality and organ sparing.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

SU-D-207-07: Implementation of Full/half Bowtie Filter Model in a Commercial Treatment Planning System for Kilovoltage X-Ray Imaging Dose Estimation

Purpose: To implement full/half bowtie filter models in a commercial treatment planning system (TPS) to calculate kilovoltage (kV) x-ray imaging dose of Varian On-Board Imager (OBI) cone beam CT (CBCT) system. Methods: Full/half bowtie filters of Varian OBI were created as compensator models in Pinnacle TPS (version 9.6) using Matlab software (version 2011a). The profiles of both bowtie filters were acquired from the manufacturer, imported into the Matlab system and hard coded in binary file format. A Pinnacle script was written to import each bowtie filter data into a Pinnacle treatment plan as a compensator. A kV x-ray beam model without including the compensator model was commissioned per each bowtie filter setting based on percent depth dose and lateral profile data acquired from Monte Carlo simulations. To validate the bowtie filter models, a rectangular water phantom was generated in the planning system and an anterior/posterior beam with each bowtie filter was created. Using the Pinnacle script, each bowtie filter compensator was added to the treatment plan. Lateral profile at the depth of 3cm and percent depth dose were measured using an ion chamber and compared with the data extracted from the treatment plans. Results: The kV x-ray beams for both full and half bowtie filter have been modeled in a commercial TPS. The difference of lateral and depth dose profiles between dose calculations and ion chamber measurements were within 6%. Conclusion: Both full/half bowtie filter models provide reasonable results in kV x-ray dose calculations in the water phantom. This study demonstrates the possibility of using a model-based treatment planning system to calculate the kV imaging dose for both full and half bowtie filter modes. Further study is to be performed to evaluate the models in clinical situations.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

First evaluation of the feasibility of MLC tracking using ultrasound motion estimation

Purpose: To quantify the performance of the Clarity ultrasound (US) imaging system (Elekta AB, Stockholm, Sweden) for real-time dynamic multileaf collimator (MLC) tracking. Methods: The Clarity calibration and quality assurance phantom was mounted on a motion platform moving with a periodic sine wave trajectory. The detected position of a 30 mm hypoechogenic sphere within the phantom was continuously reported via Clarity’s real-time streaming interface to an in-house tracking and delivery software and subsequently used to adapt the MLC aperture. A portal imager measured MV treatment field/MLC apertures and motion platform positions throughout each experiment to independently quantify system latency and geometric error. Based on the measured range of latency values, a prostate stereotactic body radiation therapy (SBRT) delivery was performed with three realistic motion trajectories. The dosimetric impact of system latency on MLC tracking was directly measured using a 3D dosimeter mounted on the motion platform. Results: For 2D US imaging, the overall system latency, including all delay times from the imaging and delivery chain, ranged from 392 to 424 ms depending on the lateral sector size. For 3D US imaging, the latency ranged from 566 to 1031 ms depending on the elevational sweep. The latency-corrected geometric root-mean squared error was below 0.75 mm (2D US) and below 1.75 mm (3D US). For the prostate SBRT delivery, the impact of a range of system latencies (400–1000 ms) on the MLC tracking performance was minimal in terms of gamma failure rate. Conclusions: Real-time MLC tracking based on a noninvasive US input is technologically feasible. Current system latencies are higher than those for x-ray imaging systems, but US can provide full volumetric image data and the impact of system latency was measured to be small for a prostate SBRT case when using a US-like motion input.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-F-T-285: Evaluation of a Patient DVH-Based IMRT QA System

Purpose: To evaluate the clinical performance of a patient DVH-based QA system for prostate VMAT QA. Methods: Mobius3D(M3D) is a QA software with an independent beam model and dose engine. The MobiusFX(MFX) add-on predicts patient dose using treatment machine log files. We commissioned the Mobius beam model in two steps. First, the stock beam model was customized using machine commissioning data, then verified against the TPS with 12 simple phantom plans and 7 clinical 3D plans. Secondly, the Dosimetric Leaf Gap(DLG) in the Mobius model was fine-tuned for VMAT treatment based on ion chamber measurements for 6 clinical VMAT plans. Upon successful commissioning, we retrospectively performed IMRT QA for 12 VMAT plans with the Mobius system as well as the ArcCHECK-3DVH system. Selected patient DVH values (PTV D95, D50; Bladder D2cc, Dmean; Rectum D2cc) were compared between TPS, M3D, MFX, and 3DVH. Results: During the first commissioning step, TPS and M3D calculated target Dmean for 3D plans agree within 0.7%±0.7%, with 3D gamma passing rates of 98%±2%. In the second commissioning step, the Mobius DLG was adjusted by 1.2mm from the stock value, reducing the average difference between MFX calculation and ion chamber measurement from 3.2% to 0.1%. In retrospective prostate VMAT QA, 5 of 60 MFX calculated DVH values have a deviation greater than 5% compared to TPS. One large deviation at high dose level was identified as a potential QA failure. This echoes the 3DVH QA result, which identified 2 instances of large DVH deviation on the same structure. For all DVH’s evaluated, M3D and MFX show high level of agreement (0.1%±0.2%), indicating that the observed deviation is likely from beam modelling differences rather than delivery errors. Conclusion: Mobius system provides a viable solution for DVH based VMAT QA, with the capability of separating TPS and delivery errors.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

OpenACC acceleration of the Nek5000 spectral element code

We present a case study of porting NekBone, a skeleton version of the Nek5000 code, to a parallel GPU-accelerated system. Nek5000 is a computational fluid dynamics code based on the spectral element method used for the simulation of incompressible flow. The original NekBone Fortran source code has been used as the base and enhanced by OpenACC directives. The profiling of NekBone provided an assessment of the suitability of the code for GPU systems, and indicated possible kernel optimizations. To port NekBone to GPU systems required little effort and a small number of additional lines of code (approximately one OpenACC directive per 1000 lines of code). The naïve implementation using OpenACC leads to little performance improvement: on a single node, from 16 Gflops obtained with the version without OpenACC, we reached 20 Gflops with the naïve OpenACC implementation. An optimized NekBone version leads to a 43 Gflop performance on a single node. In addition, we ported and optimized NekBone to parallel GPU systems, reaching a parallel efficiency of 79.9% on 1024 GPUs of the Titan XK7 supercomputer at the Oak Ridge National Laboratory.

Computer Science↗
DOE OSTI2015

Parameter Estimation and Model Validation of Nonlinear Dynamical Networks

In the performance period of this work under a DOE contract, the co-PIs, Philip Gill and Henry Abarbanel, developed new methods for statistical data assimilation for problems of DOE interest, including geophysical and biological problems. This included numerical optimization algorithms for variational principles, new parallel processing Monte Carlo routines for performing the path integrals of statistical data assimilation. These results have been summarized in the monograph: “Predicting the Future: Completing Models of Observed Complex Systems” by Henry Abarbanel, published by Spring-Verlag in June 2013. Additional results and details have appeared in the peer reviewed literature.

42 ENGINEERING↗
DOE OSTI2013

Numerical Stability and Accuracy of Temporally Coupled Multi-Physics Modules in Wind-Turbine CAE Tools

In this paper we examine the stability and accuracy of numerical algorithms for coupling time-dependent multi-physics modules relevant to computer-aided engineering (CAE) of wind turbines. This work is motivated by an in-progress major revision of FAST, the National Renewable Energy Laboratory's (NREL's) premier aero-elastic CAE simulation tool. We employ two simple examples as test systems, while algorithm descriptions are kept general. Coupled-system governing equations are framed in monolithic and partitioned representations as differential-algebraic equations. Explicit and implicit loose partition coupling is examined. In explicit coupling, partitions are advanced in time from known information. In implicit coupling, there is dependence on other-partition data at the next time step; coupling is accomplished through a predictor-corrector (PC) approach. Numerical time integration of coupled ordinary-differential equations (ODEs) is accomplished with one of three, fourth-order fixed-time-increment methods: Runge-Kutta (RK), Adams-Bashforth (AB), and Adams-Bashforth-Moulton (ABM). Through numerical experiments it is shown that explicit coupling can be dramatically less stable and less accurate than simulations performed with the monolithic system. However, PC implicit coupling restored stability and fourth-order accuracy for ABM; only second-order accuracy was achieved with RK integration. For systems without constraints, explicit time integration with AB and explicit loose coupling exhibited desired accuracy and stability.

17 WIND ENERGY↗
DOE OSTI2017

Miniature, mobile X-ray computed radiography system

A miniature, portable x-ray system may be configured to scan images stored on a phosphor. A flash circuit may be configured to project red light onto a phosphor and receive blue light from the phosphor. A digital monochrome camera may be configured to receive the blue light to capture an article near the phosphor.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A hybrid optimization algorithm to explore atomic configurations of TiO 2 nanoparticles

Here in this paper we present a hybrid algorithm comprised of differential evolution, coupled with the Broyden–Fletcher–Goldfarb–Shanno quasi-Newton optimization algorithm, for the purpose of identifying a broad range of (meta)stable Ti n O 2 n nanoparticles, as an example system, described by Buckingham interatomic potential. The potential and its gradient are modified to be piece-wise continuous to enable use of these continuous-domain, unconstrained algorithms, thereby improving compatibility. To measure computational effectiveness a regression on known structures is used. This approach defines effectiveness as the ability of an algorithm to produce a set of structures whose energy distribution follows the regression as the number of Ti n O 2n increases such that the shape of the distribution is consistent with the algorithm’s stated goals. Our calculation demonstrates that the hybrid algorithm finds global minimum configurations more effectively than the differential evolution algorithms, widely employed in the field of materials science. Specifically, the hybrid algorithm is shown to reproduce the global minimum energy structures reported in the literature up to n = 5, and retains good agreement with the regression up to n = 25. For 25 < n < 100, where literature structures are unavailable, the hybrid effectively obtains structures that are in lower energies per TiO 2 unit as the system size increases.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Development of a Gibbs Energy Minimiser for the MOOSE-based Corrosion Modelling App Yellowjacket and Validation of MSTDB

Nuclear materials are highly complex multiscale, multiphysics systems,and an effective prediction of nuclear reactor performance and safety requires simulation capabilities that tightly couple different physical phenomena. The Idaho National Laboratory’s Multiphysics Object Oriented Simulation Environment (MOOSE) provides the computational foundation for performing such simulations. With the move towards advanced reactors, such as the Molten Salt Reactor (MSR), that employ high temperature fluids compared to conventional reactors, corrosion has become a problem of great interest. A new application called Yellowjacket is currently under development to directly couple thermodynamic equilibrium and kinetics with phase field models in order to model corrosion in MSRs. As part of Yellowjacket, a Gibbs energy minimiser is being developed to perform thermochemical equilibrium calculations for a range of different materials, which is currently in its infancy. This report describes the further progress towards the development of Yellowjacket Gibbs energy minimiser. Ontario Tech University is developing a new Gibbs energy minimiser for Yellowjacket which is the primary contribution of this work. The aim to develop a thermochemistry solver for the MOOSE framework following the same development philosophy and using the same tools and libraries. A special focus is on performance, documentation and SQA. Furthermore through a scope extension partway through the fiscal year a thorough assessment of the MSTDB-TC v1.3 was performed at Ontario Tech University in the context of continuous improvement and quality assurance. The objective of the work was to have an arm’s length review of the database to give confidence that the database is performing as it was intended while assessing its current state to give recommendations to future developments. This assessment involved two parts: A) a quantitative assessment, and B) a qualitative assessment. Part A involved developing an automated test-suite that would compute values from the database using Thermochimica with comparisons to experimental measurements for validation purposes, which gives confidence to the database’s stakeholders that its functioning properly. Part B involved reviewing all binary systems in the database and making a qualitative assessment with two performance indicators: comprehensiveness and overall confidence. It is important to note that the models in the database are empirical, which is to say that the quality of any model is highly dependent on the experimental data used to inform its development.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Toward a microscopic picture of hadronization and multi-parton processes

This project advanced the understanding of how quarks and gluons produced in high-energy collisions transform into the hadrons observed in particle detectors, a fundamental process known as quantum chromodynamics (QCD) hadronization. By combining theoretical calculations, quantum simulation methods, and modern AI techniques, the research developed new tools to study multi-parton dynamics and nonperturbative effects that are essential for interpreting data from current and future nuclear physics experiments. Key outcomes include new theoretical frameworks for jet and hadron measurements, pioneering quantum simulation algorithms for real-time dynamics in field theories, and the development of advanced machine-learning models, such as diffusion models and explainable classifiers, to simulate and analyze collider events. These results are directly relevant to experiments at Jefferson Lab, Brookhaven National Laboratory, and the future Electron-Ion Collider, and they also have a broader impact in areas such as quantum information science and data-driven modeling of complex systems. The project supported the training of graduate students and postdoctoral fellows and contributed to the broader scientific community through publications, workshops, and collaborative activities. Overall, this work provides new insights into the microscopic mechanisms of hadron formation and establishes a foundation for future studies at the intersection of nuclear physics, artificial intelligence, and quantum computing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Intelligent experiments through real-time AI: Fast Data Processing and Autonomous Detector Control for sPHENIX and future EIC detectors (Phase-I)

With an ever increasing demand for high precision data from modern detectors for discovery science and precision measurements, all major high energy nuclear and particle experiments, current and future, are facing the challenge on how to deal with the large volume of raw data generated from sophisticated state-of-the-art detectors in high rate collisions. These goals need to be balanced with available hardware and cost limits on DAQ (Data AcQuisition system) bandwidth and offline computing resources to capture, store and process the signal events. Two prototypical examples are the upcoming sPHENIX experiment, the DOE next generation heavy ion physics experiment at the Relativistic Heavy Ion Collider at BNL, and the future EIC experiments that are planned to be online circa 2030.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Resilience and fault tolerance in high-performance computing for numerical weather and climate prediction

Progress in numerical weather and climate prediction accuracy greatly depends on the growth of the available computing power. As the number of cores in top computing facilities pushes into the millions, increased average frequency of hardware and software failures forces users to review their algorithms and systems in order to protect simulations from breakdown. This report surveys hardware, application-level and algorithm-level resilience approaches of particular relevance to time-critical numerical weather and climate prediction systems. A selection of applicable existing strategies is analysed, featuring interpolation-restart and compressed checkpointing for the numerical schemes, in-memory checkpointing, user-level failure mitigation and backup-based methods for the systems. Numerical examples showcase the performance of the techniques in addressing faults, with particular emphasis on iterative solvers for linear systems, a staple of atmospheric fluid flow solvers. The potential impact of these strategies is discussed in relation to current development of numerical weather prediction algorithms and systems towards the exascale. Trade-offs between performance, efficiency and effectiveness of resiliency strategies are analysed and some recommendations outlined for future developments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Architecture-Aware Algorithms for Scalable Performance and Resilience on Heterogeneous Architectures. Final Report

With the coming end of Moore's law, it has become essential to develop new algorithms and techniques that can provide the performance needed by demanding computational science applications, especially those that are part of the DOE science mission. This work was part of a multi-institution, multi-investigator project that explored several approaches to develop algorithms that would be effective at the extreme scales and with the complex processor architectures that are expected at the end of this decade. The work by this group developed new performance models that have already helped guide the development of highly scalable versions of an algebraic multigrid solver, new programming approaches designed to support numerical algorithms on heterogeneous architectures, and a new, more scalable version of conjugate gradient, an important algorithm in the solution of very large linear systems of equations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Improved image quality in pinhole SPECT by accurate modeling of the point spread function in low magnification systems

Purpose: Single photon emission computed tomography (SPECT) has become an important noninvasive imaging technique in small-animal research. Due to the high resolution required in small-animal SPECT systems, the spatially variant system response needs to be included in the reconstruction algorithm. Accurate modeling of the system response should result in a major improvement in the quality of reconstructed images. The aim of this study was to quantitatively assess the impact that an accurate modeling of spatially variant collimator/detector response has on image-quality parameters, using a low magnification SPECT system equipped with a pinhole collimator and a small gamma camera. Methods: Three methods were used to model the point spread function (PSF). For the first, only the geometrical pinhole aperture was included in the PSF. For the second, the septal penetration through the pinhole collimator was added. In the third method, the measured intrinsic detector response was incorporated. Tomographic spatial resolution was evaluated and contrast, recovery coefficients, contrast-to-noise ratio, and noise were quantified using a custom-built NEMA NU 4–2008 image-quality phantom. Results: A high correlation was found between the experimental data corresponding to intrinsic detector response and the fitted values obtained by means of an asymmetric Gaussian distribution. For all PSF models, resolution improved as the distance from the point source to the center of the field of view increased and when the acquisition radius diminished. An improvement of resolution was observed after a minimum of five iterations when the PSF modeling included more corrections. Contrast, recovery coefficients, and contrast-to-noise ratio were better for the same level of noise in the image when more accurate models were included. Ring-type artifacts were observed when the number of iterations exceeded 12. Conclusions: Accurate modeling of the PSF improves resolution, contrast, and recovery coefficients in the reconstructed images. To avoid the appearance of ring-type artifacts, the number of iterations should be limited. In low magnification systems, the intrinsic detector PSF plays a major role in improvement of the image-quality parameters.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗