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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Benchmark problems for numerical implementations of phase field models

Here, we present the first set of benchmark problems for phase field models that are being developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST). While many scientific research areas use a limited set of well-established software, the growing phase field community continues to develop a wide variety of codes and lacks benchmark problems to consistently evaluate the numerical performance of new implementations. Phase field modeling has become significantly more popular as computational power has increased and is now becoming mainstream, driving the need for benchmark problems to validate and verify new implementations. We follow the example set by the micromagnetics community to develop an evolving set of benchmark problems that test the usability, computational resources, numerical capabilities and physical scope of phase field simulation codes. In this paper, we propose two benchmark problems that cover the physics of solute diffusion and growth and coarsening of a second phase via a simple spinodal decomposition model and a more complex Ostwald ripening model. We demonstrate the utility of benchmark problems by comparing the results of simulations performed with two different adaptive time stepping techniques, and we discuss the needs of future benchmark problems. The development of benchmark problems will enable the results of quantitative phase field models to be confidently incorporated into integrated computational materials science and engineering (ICME), an important goal of the Materials Genome Initiative.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Toward implementation of carbon-conservation networks in nonmodel organisms

Decarboxylation — the release of carbon dioxide (CO 2 ) from a substrate — reduces the carbon yield of bioproduced chemicals. When overlaid onto central carbon metabolism, carbon-conservation networks (CCNs) that reroute flux around CO 2 release can theoretically achieve higher carbon yields for products derived from intermediates that traditionally require CO 2 release, such as acetyl-CoA. Recently, CCNs have started to be implemented in model organisms to produce compounds at higher carbon yields. However, implementation of CCNs in nonmodel hosts may have the greatest impact given their ability to assimilate a larger array of feedstocks, greater environmental tolerance, and unique biosynthetic pathways, ultimately enabling access to a wider range of products. Here, we review recent advances in CCNs with a focus on their application to nonmodel organisms. The differences in central carbon metabolism among different nonmodel hosts reveal opportunities to engineer and apply new CCNs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Performance analysis and implementation details of the Energy Conserving Semi-Implicit Method code (ECsim)

We present in this work the implementation of the Energy Conserving Semi-Implicit Method in a parallel code called ECsim. This new code is a three-dimensional, fully electromagnetic particle in cell (PIC) code. It is written in C/C++ and uses MPI to allow massive parallelization. ECsim is unconditionally stable in time, eliminates the finite grid instability, and has the same cycle scheme as the explicit code with a computational cost comparable to other semi-implicit PIC codes. All these features make it a very valuable tool to address situations which have not been possible to analyze until now with other PIC codes. In this work, we show the details of the algorithm implementation and we study its performance in different systems. ECsim is compared with another semi-implicit PIC code with different time and spectral resolution, showing its ability to address situations where other codes fail.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Pushing memory bandwidth limitations through efficient implementations of Block-Krylov space solvers on GPUs

Lattice quantum chromodynamics simulations in nuclear physics have benefited from a tremendous number of algorithmic advances such as multigrid and eigenvector deflation. These improve the time to solution but do not alleviate the intrinsic memory-bandwidth constraints of the matrix-vector operation dominating iterative solvers. Batching this operation for multiple vectors and exploiting cache and register blocking can yield a super-linear speed up. Block-Krylov solvers can naturally take advantage of such batched matrix-vector operations, further reducing the iterations to solution by sharing the Krylov space between solves. However, practical implementations typically suffer from the quadratic scaling in the number of vector-vector operations. Here, using the QUDA library, we present an implementation of a block-CG solver on NVIDIA GPUs which reduces the memory-bandwidth complexity of vector-vector operations from quadratic to linear. We present results for the HISQ discretization, showing a 5x speedup compared to highly-optimized independent Krylov solves on NVIDIA's SaturnV cluster.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC

In this work, we present an efficient implementation of polynomial filtering methods in PARSEC, a real-space pseudopotential based Kohn–Sham density functional theory solver. The implementation described here improves upon a Chebyshev-filtered subspace iteration algorithm used in the previous version of PARSEC. We present a hybrid polynomial filtering scheme that combines Chebyshev-filtered subspace iteration and a spectrum slicing method that partitions the spectrum into several spectral slices and uses bandpass-filtered subspace iteration to compute approximate eigenpairs within each interior slice simultaneously. We describe a procedure to partition a spectrum and construct polynomial filters. We also discuss a number of practical issues such as the use of appropriate data layouts for carrying out the computation on a two-dimensional process grid and how to achieve good load balance by allocating an appropriate number of process groups to each spectral slice. Numerical examples are presented to demonstrate the effectiveness of the hybrid polynomial filtering method as well as the superior parallel scalability of spectrum slicing in comparison to that of Chebyshev-filtered subspace iteration.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A parallel and performance portable implementation of a full-field crystal plasticity model

We have developed a parallel implementation of an Elasto-Viscoplastic Fast Fourier Transform-based (EVPFFT) micromechanical solver to enable computationally efficient crystal plasticity modeling for polycrystalline materials. Our primary focus lies in achieving performance portability, allowing a single EVPFFT implementation to run optimally on various homogeneous architectures, including multi-core Central Processing Units (CPUs), as well as on heterogeneous computer architectures comprising multi-core CPUs and Graphics Processing Units (GPUs) from different vendors. To accomplish this goal, we have leveraged MATAR, a C++ software library that simplifies the creation and utilization of multidimensional dense or sparse matrix and array data structures. These data structures are designed to be portable across diverse architectures through the use of Kokkos, a performance-portable library. Additionally, we have employed the Message Passing Interface (MPI) to efficiently distribute the computational workload among processors. The heFFTe (Highly Efficient FFT for Exascale) library is used to facilitate the performance portability of the fast Fourier transforms (FFTs) computation. The computational performance of EVPFFT is evaluated and presented in terms of parallel scalability and simulation runtime on different high-performance computing (HPC) architectures. As a result, the utility of the developed framework to efficiently simulate the micro-mechanical fields in polycrystalline microstructures in engineering applications is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Dataset describing two reference models for full-spectral lighting and daylight simulations together with implementations for two software systems

A dataset of two spectral lighting simulation reference models - one office and one factory hall - is presented. It aims to demonstrate and support full-spectral daylight and electric lighting simulations and facilitate evaluation of non-visual effects of light. The dataset includes Rhino CAD geometry, comprehensive spectral material and light source data and window system BSDF data. Example implementations in the two software tools, Radiance and OWL, enable reproducible workflows and support adoption in other software. The dataset is openly available on Zenodo. The office model reproduces Room 518 at the University of Innsbruck, including a west-facing façade and interior furnishings. The factory hall model follows the proposed geometry in the European standard 15193 for building energy performance. Interior reflectances in the office were measured in-situ using a handheld spectrometer. Exterior spectra and factory hall materials matching specified reflectances were obtained from an online spectral materials database. Glazing transmittance was derived from IGDB data using LBNL Optics/WINDOW. BSDFs for venetian blinds at various tilt angles, and for a diffusing pane adapted from the Complex Glazing Database, were generated in WINDOW. Luminaires in both models are specified with photometric files (Eulumdat/IES) and lamp spectra (Fluorescent 840, 4000 K LED). The provided example implementations (Radiance, OWL) include prepared input data and scripts to run first spectral simulations; example results are also included. The dataset is prepared to support reuse by researchers, designers and software developers for method validation, software engineering and comparison, and development of spectral metrics and controls.

Geisler-Moroder, David↗
DOE OSTI2018

Implementing next generation assessment: A case example of a global challenge

IA regime design has evolved significantly over the past 50 years. Current thinking includes a package of next generation approaches such as the incorporation of requirements for regional and strategic IA, the consideration of cumulative effects and alternatives, and the inclusion of sustainability criteria and trade-off rules for decision makers. These suggested changes to IA design largely come from the recognition, through experience, of the weaknesses with current IA laws and regulations and needs to accommodate new understandings, for example about sustainability and complexity. Here, we reiterate the key generic components of next generation assessment that are broadly suitable for application in all jurisdictions with at least moderate assessment capacities, focusing on the necessary process requirements that could be captured in IA law, regulation and policy. Through an illustrative case example of Manitoba, Canada, we show how the components of next generation assessment might be implemented as a package in the context of an existing IA regime. Our application of these principles reveals the value of careful consideration of the current legislative frame as well as needs to cooperate with other jurisdictions. It shows, for example, the importance of experience with using streams of assessment and ensuring meaningful public participation. We conclude that many jurisdictions are likely to find moving consistently to this more comprehensive form of assessment to be a natural progression and that the greatest challenges will probably be in building interjurisdictional cooperation, ensuring good faith application of the sustainability criteria in decision making, and implementing regional and strategic assessments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Implementation and test of an automated control hunting fault correction algorithm in a fault detection and diagnostics tool

Control hunting due to improper proportional–integral–derivative (PID) parameters in the building automation system (BAS) is one of the most common faults identified in commercial buildings. It can cause suboptimal performance and early failure of heating, ventilation, and air conditioning (HVAC) equipment. Commercial fault detection and diagnostics (FDD) software represents one of the fastest growing market segments in smart building technologies in the United States. Implementation of PID retuning procedures as an auto-correction algorithm and integration into FDD software has the potential to mitigate control hunting across a heterogeneous portfolio of buildings with different BAS in a scalable way. This paper presents the development, implementation, and field testing of an automated control hunting fault correction algorithm based on lambda tuning open-loop rules. The algorithm was developed in a commercial FDD software and successfully tested among nine variable air volume boxes in an office building in the United States. The paper shows the feasibility of using FDD tools to automatically correct control hunting faults, discusses scalability considerations, and proposes a path forward for the HVAC industry and academia to further improve this technology.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Toward more mechanistic representations of biogeochemical processes in river networks: Implementation and demonstration of a multiscale model

A recently introduced multiscale model for representing the effects of small-scale hyporheic-zone biogeochemical processes is extended from the reach scale to river network scales. The model uses advection-dispersion-reaction equations for the channel network and one-dimensional advection-reaction subgrid models for the hyporheic zone. We summarize implementation in the integrated surface/subsurface hydrology modeling system Amanzi-ATS. The extension uses topologically defined meshes to represent stream/river networks and associates a hyporheic subgrid model with each channel grid cell. Biogeochemical reaction modeling capability residing in community software is accessed through an application programming interface. The implementation is verified against independent numerical solutions on a single reach. Mesh convergence studies show that commonly used semi-distributed representations can introduce significant spatial discretization error. Denitrification of farm runoff in a subbasin of the Portage River Basin in Ohio, USA is used to demonstrate the general-purpose reactive transport capability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

QoS-aware edge AI placement and scheduling with multiple implementations in FaaS-based edge computing

Resource constraints on the computing continuum require that we make smart decisions for serving AI-based services at the network edge. AI-based services typically have multiple implementations (e.g., image classification implementations include SqueezeNet, DenseNet, and others) with varying trade-offs (e.g., latency and accuracy). The question then is how should AI-based services be placed across Function-as-a-Service (FaaS) based edge computing systems in order to maximize total Quality-of-Service (QoS). To address this question, we propose a problem that jointly aims to solve (i) edge AI service placement and (ii) request scheduling. These are done across two time-scales (one for placement and one for scheduling). Here we first cast the problem as an integer linear program. We then decompose the problem into separate placement and scheduling subproblems and prove that both are NP-hard. We then propose a novel placement algorithm that places services while considering device-to-device communication across edge clouds to offload requests to one another. Our results show that the proposed placement algorithm is able to outperform a state-of-the-art placement algorithm for AI-based services, and other baseline heuristics, with regard to maximizing total QoS. Additionally, we present a federated learning-based framework, FLIES, to predict the future incoming service requests and their QoS requirements. Our results also show that our FLIES algorithm is able to outperform a standard decentralized learning baseline for predicting incoming requests and show comparable predictive performance when compared to centralized training.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

{sup 32}P Brachytherapy Conformal Source Model RIC-100 for High-Dose-Rate Treatment of Superficial Disease: Monte Carlo Calculations, Diode Measurements, and Clinical Implementation

Purpose: A novel {sup 32}P brachytherapy source has been in use at our institution intraoperatively for temporary radiation therapy of the spinal dura and other localized tumors. We describe the dosimetry and clinical implementation of the source. Methods and Materials: Dosimetric evaluation for the source was done with a complete set of MCNP5 Monte Carlo calculations preceding clinical implementation. In addition, the depth dose curve and dose rate were measured by use of an electron field diode to verify the Monte Carlo calculations. Calibration procedures using the diode in a custom-designed phantom to provide an absolute dose calibration and to check dose uniformity across the source area for each source before treatment were established. Results: Good agreement was established between the Monte Carlo calculations and diode measurements. Quality assurance measurements results are provided for about 100 sources used to date. Clinical source calibrations were usually within 10% of manufacturer specifications. Procedures for safe handling of the source are described. Discussion: Clinical considerations for using the source are discussed.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

A Simple and Efficient Methodology To Improve Geometric Accuracy in Gamma Knife Radiation Surgery: Implementation in Multiple Brain Metastases

Purpose: To propose, verify, and implement a simple and efficient methodology for the improvement of total geometric accuracy in multiple brain metastases gamma knife (GK) radiation surgery. Methods and Materials: The proposed methodology exploits the directional dependence of magnetic resonance imaging (MRI)-related spatial distortions stemming from background field inhomogeneities, also known as sequence-dependent distortions, with respect to the read-gradient polarity during MRI acquisition. First, an extra MRI pulse sequence is acquired with the same imaging parameters as those used for routine patient imaging, aside from a reversal in the read-gradient polarity. Then, “average” image data are compounded from data acquired from the 2 MRI sequences and are used for treatment planning purposes. The method was applied and verified in a polymer gel phantom irradiated with multiple shots in an extended region of the GK stereotactic space. Its clinical impact in dose delivery accuracy was assessed in 15 patients with a total of 96 relatively small (<2 cm) metastases treated with GK radiation surgery. Results: Phantom study results showed that use of average MR images eliminates the effect of sequence-dependent distortions, leading to a total spatial uncertainty of less than 0.3 mm, attributed mainly to gradient nonlinearities. In brain metastases patients, non-eliminated sequence-dependent distortions lead to target localization uncertainties of up to 1.3 mm (mean: 0.51 ± 0.37 mm) with respect to the corresponding target locations in the “average” MRI series. Due to these uncertainties, a considerable underdosage (5%-32% of the prescription dose) was found in 33% of the studied targets. Conclusions: The proposed methodology is simple and straightforward in its implementation. Regarding multiple brain metastases applications, the suggested approach may substantially improve total GK dose delivery accuracy in smaller, outlying targets.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Clinical Implementation of a Model-Based In Vivo Dose Verification System for Stereotactic Body Radiation Therapy–Volumetric Modulated Arc Therapy Treatments Using the Electronic Portal Imaging Device

Purpose: To report findings from an in vivo dosimetry program implemented for all stereotactic body radiation therapy patients over a 31-month period and discuss the value and challenges of utilizing in vivo electronic portal imaging device (EPID) dosimetry clinically. Methods and Materials: From December 2013 to July 2016, 117 stereotactic body radiation therapy–volumetric modulated arc therapy patients (100 lung, 15 spine, and 2 liver) underwent 602 EPID-based in vivo dose verification events. A developed model-based dose reconstruction algorithm calculates the 3-dimensional dose distribution to the patient by back-projecting the primary fluence measured by the EPID during treatment. The EPID frame-averaging was optimized in June 2015. For each treatment, a 3%/3-mm γ comparison between our EPID-derived dose and the Eclipse AcurosXB–predicted dose to the planning target volume (PTV) and the ≥20% isodose volume were performed. Alert levels were defined as γ pass rates <85% (lung and liver) and <80% (spine). Investigations were carried out for all fractions exceeding the alert level and were classified as follows: EPID-related, algorithmic, patient setup, anatomic change, or unknown/unidentified errors. Results: The percentages of fractions exceeding the alert levels were 22.6% for lung before frame-average optimization and 8.0% for lung, 20.0% for spine, and 10.0% for liver after frame-average optimization. Overall, mean (± standard deviation) planning target volume γ pass rates were 90.7% ± 9.2%, 87.0% ± 9.3%, and 91.2% ± 3.4% for the lung, spine, and liver patients, respectively. Conclusions: Results from the clinical implementation of our model-based in vivo dose verification method using on-treatment EPID images is reported. The method is demonstrated to be valuable for routine clinical use for verifying delivered dose as well as for detecting errors.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2011

Towards oscillation-free implementation of the immersed boundary method with spectral-like methods

Highlights: {yields} A radial basis function based smoothing technique is introduced. {yields} It is more general and easier to implement compared to other techniques. {yields} With this technique, a combined immersed boundary and spectral method is developed. {yields} It is shown that the proposed method works better in terms of reducing the non-physical Gibbs oscillation. - Abstract: It is known that, when the immersed boundary method (IBM) is implemented within spectral-like methods, the Gibbs oscillation seriously deteriorates the calculation of derivatives near the body surface. In this paper, a radial basis function (RBF) based smoothing technique is proposed with the intention of eliminating or efficiently reducing the Gibbs oscillation without affecting the flow field outside the body. Based on this technique, a combined IBM/spectral scheme is developed to solve the incompressible Navier-Stokes equations. Numerical simulations of flow through a periodic lattice of cylinders of various cross sections are performed. The results demonstrate that the proposed methodology is able to give accurate and nearly oscillation-free numerical solutions of incompressible viscous flows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Code-verification techniques for the method-of-moments implementation of the magnetic-field integral equation

For computational physics simulations, code verification plays a major role in establishing the credibility of the results by assessing the correctness of the implementation of the underlying numerical methods. In computational electromagnetics, surface integral equations, such as the method-of-moments implementation of the magnetic-field integral equation, are frequently used to solve Maxwell's equations on the surfaces of electromagnetic scatterers. These electromagnetic surface integral equations yield many code-verification challenges due to the various sources of numerical error and their possible interactions. In this paper, we provide approaches to separately measure the numerical errors arising from these different error sources. We demonstrate the effectiveness of these approaches for cases with and without coding errors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Code-verification techniques for the method-of-moments implementation of the combined-field integral equation

Code verification plays an important role in establishing the credibility of computational simulations by assessing the correctness of the implementation of the underlying numerical methods. In computational electromagnetics, the numerical solution to integral equations incurs multiple interacting sources of numerical error, as well as other challenges, which render traditional code-verification approaches ineffective. In this paper, we provide approaches to separately measure the numerical errors arising from these different error sources for the method-of-moments implementation of the combined-field integral equation. Here, we demonstrate the effectiveness of these approaches for cases with and without coding errors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Implementation of a Mesh refinement algorithm into the quasi-static PIC code QuickPIC

Plasma-based acceleration (PBA) has emerged as a promising candidate for the accelerator technology used to build a future linear collider and/or an advanced light source. In PBA, a trailing or witness particle beam is accelerated in the plasma wave wakefield (WF) created by a laser or particle beam driver. The WF is often nonlinear and involves the crossing of plasma particle trajectories in real space and thus particle-in-cell methods are used. The distance over which the drive beam evolves is several orders of magnitude larger than the wake wavelength. This large disparity in length scales is amenable to the quasi-static approach. Three-dimensional (3D), quasi-static (QS), particle-in-cell (PIC) codes, e.g., QuickPIC, have been shown to provide high fidelity simulation capability with 2-4 orders of magnitude speedup over 3D fully explicit PIC codes. In PBA, the witness beam needs to be matched to the focusing forces of the WF to reduce the emittance growth. In some linear collider designs, the matched spot size of the witness beam can be 2 to 3 orders of magnitude smaller than the spot size (and wavelength) of the wakefield. Such an additional disparity in length scales is ideal for mesh refinement where the WF within the witness beam is described on a finer mesh than the rest of the WF. A mesh refinement scheme is described that has been implemented into the 3D QS PIC code, QuickPIC. Very fine (high) resolution is used in a small spatial region that includes the witness beam and progressively coarser resolutions in the rest of the simulation domain. A fast multigrid Poisson solver has been implemented for the field solve on the refined meshes and a Fast Fourier Transform (FFT) based Poisson solver is used for the coarse mesh. The code has been parallelized with both MPI and OpenMP, and the parallel scalability has also been improved by using pipelining. A preliminary adaptive mesh refinement technique is described to optimize the computational time for simulations with an evolving witness beam size. Several test problems are used to verify that the mesh refinement algorithm provides accurate results. Additionally, the results are benchmarked against highly resolved simulations exhibiting near-azimuthal symmetry, performed using QPAD—a novel hybrid QS PIC code that uses a PIC description in the coordinates (r, ct – z) and a gridless description in the azimuthal angle, Φ.

Linear collider↗