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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

ECP ST Capability Assessment Report (CAR) for VTK-m (FY19)

The ECP/VTK-m project is providing the core capabilities to perform scientific visualization on Exascale architectures. The ECP/VTK-m project fills the critical feature gap of performing visualization and analysis on processors like graphics-based processors. The results of this project will be delivered in tools like ParaView, Vislt, and Ascent as well as in stand-alone form. Moreover, these projects are depending on this ECP effort to be able to make effective use of ECP architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

The BackMAP Python module: how a simpler Ramachandran number can simplify the life of a protein simulator

Protein backbones occupy diverse conformations, but compact metrics to describe such conformations and transitions between them have been missing. This report re-introduces the Ramachandran number ($\mathscr{R}$) as a residue-level structural metric that could simply the life of anyone contending with large numbers of protein backbone conformations (e.g., ensembles from NMR and trajectories from simulations). Previously, the Ramachandran number ($\mathscr{R}$) was introduced using a complicated closed form, which made the Ramachandran number difficult to implement. This report discusses a much simpler closed form of $\mathscr{R}$ that makes it much easier to calculate, thereby making it easy to implement. Additionally, this report discusses how $\mathscr{R}$ dramatically reduces the dimensionality of the protein backbone, thereby making it ideal for simultaneously interrogating large numbers of protein structures. For example, 200 distinct conformations can easily be described in one graphic using $\mathscr{R}$ (rather than 200 distinct Ramachandran plots). Finally, a new Python-based backbone analysis tool—BackMAP—is introduced, which reiterates how $\mathscr{R}$ can be used as a simple and succinct descriptor of protein backbones and their dynamics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Accelerating gravitational microlensing simulations using the Xeon Phi coprocessor

Recently Graphics Processing Units (GPUs) have been used to speed up very CPU-intensive gravitational microlensing simulations. In this work, we use the Xeon Phi coprocessor to accelerate such simulations and compare its performance on a microlensing code with that of NVIDIA's GPUs. For the selected set of parameters evaluated in our experiment, we find that the speedup by Intel's Knights Corner coprocessor is comparable to that by NVIDIA's Fermi family of GPUs with compute capability 2.0, but less significant than GPUs with higher compute capabilities such as the Kepler. However, the very recently released second generation Xeon Phi, Knights Landing, is about 5.8 times faster than the Knights Corner, and about 2.9 times faster than the Kepler GPU used in our simulations. Here, we conclude that the Xeon Phi is a very promising alternative to GPUs for modern high performance microlensing simulations. LESS

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Modeling and analysis of mixed convection stagnation point flow of nanofluid towards a stretching surface: OHAM and FEM approach

A theoretical study of mixed convection stagnation point flow towards a stretching surface is presented. The governing boundary layer equations are transformed into a set of highly nonlinear ordinary differential equations using suitable similarity transforms. The semi-analytical solution is obtained using optimal homotopy analysis method (OHAM) and the numerical solution is obtained via finite element method (FEM). Solutions obtained via two different approaches are in excellent agreement, which validates the accuracy of present analysis. In a special case, the present OHAM solution is also validated with the earlier available results. Effect of pertinent flow parameters on the skin friction coefficient and Nusselt number is presented in tabular form, whereas the velocity, temperature and nanoparticle distribution are presented in graphical forms. Further, a quadratic multiple regression analysis on numeric data of skin friction coefficient and Nusselt number is performed. The findings suggest that velocity slip assists the fluid motion in presence of buoyancy forces, whereas it exhibits a retarding nature on fluid motion when no buoyancy forces exist.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

iMatTOUGH: An open-source Matlab-based graphical user interface for pre- and post-processing of TOUGH2 and iTOUGH2 models

TOUGH2 and iTOUGH2 are powerful models that simulate the heat and fluid flows in porous and fracture media, and perform parameter estimation, sensitivity analysis and uncertainty propagation analysis. However, setting up the input files is not only tedious, but error prone, and processing output files is time consuming. Here, we present an open source Matlab-based tool (iMatTOUGH) that supports the generation of all necessary inputs for both TOUGH2 and iTOUGH2 and visualize their outputs. The tool links the inputs of TOUGH2 and iTOUGH2, making sure the two input files are consistent. It supports the generation of rectangular computational mesh, i.e., it automatically generates the elements and connections as well as their properties as required by TOUGH2. The tool also allows the specification of initial and time-dependent boundary conditions for better subsurface heat and water flow simulations. The effectiveness of the tool is illustrated by an example that uses TOUGH2 and iTOUGH2 to estimate soil hydrological and thermal properties from soil temperature data and simulate the heat and water flows at the Rifle site in Colorado.

58 GEOSCIENCES↗
DOE OSTI2021

Explaining an unusual electromigration behavior—A comprehensive experimental and theoretical analysis using finite element method

In metallic interconnects, it is generally assumed that electromigration (EM) failure location is independent of the applied electrical current and always occurs at the highest-current-density area. Our experiments show otherwise. We designed an Al interconnect that alters its failure location by only varying the applied current density. The failure occurs near the high for a current above 2 × 10 7 A/cm 2 , but at a location with 59% of the maximum for lower current densities. Thermoreflectance thermal imaging is employed to gather time-dependent high-resolution spatial temperature distributions of the Al interconnect during EM. More importantly, we propose a computationally inexpensive 2D finite element method that tracks EM evolution in time and matches well with the observations from different experimental conditions. A detailed analysis covering the major driving forces of EM is carried out to understand the complex physics behind EM. The atomic depletion rate contributed by each force is quantitatively studied. By examining the results from every tested experimental condition, the model reveals that the temperature gradient is the key reason causing atomic depletion near the failure location. Graphical illustrations and qualitative analysis are provided to intuitively show the key findings of our work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Consequences of Lattice Mismatch for Phase Equilibrium in Heterostructured Solids

Lattice mismatch - the difference in natural bond length between two species comprising a solid is a common occurrence in modern materials. Spatial patterns in certain nanocrystal heterostructures, for instance, are thought to be a result of elastic forces arising from lattice mismatch. However, the role of lattice mismatch in mediating the arrangement of atoms in such materials is incompletely understood. Here we consider a simple microscopic model for lattice mismatch, in which the difference in natural lengths between bonded atoms produces interactions mediated by elastic strain. Computer simulations reveal that the model exhibits rich phase behavior, including structures with periodic order and unusual coexistence scenarios. To explain this phase behavior, we derive an effective pairwise interaction potential between atoms, revealing preferred spatial arrangements of atoms driven by spatial variations in the interaction potential. We then develop a mean field theory based on this effective interaction which qualitatively captures observed transition to phases with modulated order. Finally, we explain the observed scenarios of coexistence between using a graphical construction, based on the realization that the free energy cost of phase separation in elastic systems grows with system size. Here, these results clarify the equilibrium effects of lattice mismatch in macroscopic solids and suggest a role for lattice mismatch in creating spatially heterogeneous compositions in nanoscale materials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Testing the Delayed Gamma Capability in MCNP6

The mission of the Domestic Nuclear Detection Office is to quickly and reliably detect unauthorized attempts to import or transport special nuclear material for use against the United States. Developing detection equipment to meet this objective requires accurate simulation of both the detectable signature and detection mechanism. A delayed particle capability was initially added to MCNPX 2.6.A in 2005 to sample the radioactive fission product parents and emit decay particles resulting from the decay chain. To meet the objectives of detection scenario modeling, the capability was designed to sample a particular time for emitting particular multiplicity of a particular energy. Because the sampling process of selecting both time and energy is interdependent, to linearize the time and emission sampling, atom densities are computed at several discrete time steps, and the time-integrated production is computed by multiplying the atom density by the decay constant and time step size to produce a cumulative distribution function for sampling the emission time, energy, and multiplicity. The delayed particle capability was initially given a time-bin structure to help reasonably reproduce, from a qualitative sense, a fission benchmark by Beddingfield, which examined the delayed gamma emission. This original benchmark was only qualitative and did not contain the magnitudes of the actual measured data but did contain relative graphical representation of the spectra. A better benchmark with measured data was later provided by Hunt, Mozin, Reedy, Selpel, and Tobin at the Idaho Accelerator Center; however, because of the complexity of the benchmark setup, sizable systematic errors were expected in the modeling, and initial results compared to MCNPX 2.7.0 showed errors outside of statistical fluctuation. Presented in this paper is a more simplified approach to benchmarking, utilizing closed form analytic solutions to the granddaughter equations for particular sets of decay systems. We examine five different decay chains (two-stage decay to stable) and show the predictability of the MCNP6 delayed gamma feature. Results do show that while the default delayed gamma calculations available in the MCNP6 1.0 release can give accurate results for some isotopes (e.g., 137 Ba), the percent differences between the closed form analytic solutions and the MCNP6 calculations were often >40% ( 28 Mg, 28 Al, 42 K, 47 Ca, 47 Sc, 60 Co). With the MCNP6 1.1 Beta release, the tenth entry on the DBCN card allows improved calculation within <5% as compared to the closed form analytic solutions for immediate parent emissions and transient equilibrium systems. While the tenth entry on the DBCN card for MCNP6 1.1 gives much better results for transient equilibrium systems and parent emissions in general, it does little to improve daughter emissions of secular equilibrium systems. Finally, hypotheses were presented as to why daughter emissions of secular equilibrium systems might be mispredicted in some cases and not in others.

42 ENGINEERING↗
DOE OSTI2020

KENO-VI Primer: Performing Calculations using SCALE’s Criticality Safety Analysis Sequence (CSAS6) with Fulcrum

The SCALE code system developed at Oak Ridge National Laboratory is widely used and accepted around the world for criticality safety analysis. The well-known KENO-VI three-dimensional Monte Carlo criticality computer code is one of the primary criticality safety analysis tools in SCALE. The KENO-VI primer is designed to help a new user understand and use the SCALE/KENO-VI Monte Carlo code for nuclear criticality safety analysis. It assumes that the user has a college education in a technical field. There is no assumption of familiarity with Monte Carlo codes in general or with SCALE/KENO-VI in particular. The primer is designed to teach by example, with each example illustrating two or three features of SCALE/KENO-VI that are useful in criticality analysis. The primer is based on SCALE 6.2 and 6.3, which includes the Fulcrum graphical user interface. Each example uses Fulcrum to provide the framework for preparing input data and viewing output results. Starting with a Quickstart section, the primer gives an overview of the basic requirements for SCALE/KENO-VI input and allows the user to quickly run a simple criticality problem with SCALE/KENO-VI. Each following section begins with a list of basic objectives identifying the goal of the section and the individual SCALE/KENO-VI features covered in detail in the section’s sample problems. Upon completion of the primer, a new user should be comfortable using Fulcrum to set up criticality problems in SCALE/KENO-VI. The primer provides a starting point for the criticality safety analyst who uses SCALE/KENO-VI. Complete descriptions are provided in the SCALE/KENO-VI manual. Although the primer is self-contained, it is intended as a companion volume to the SCALE/KENO-VI training and documentation. The SCALE manual and training schedule are available at https://scale.ornl.gov. The primer provides specific examples of using SCALE/KENO-VI for criticality analysis; the SCALE/KENO-VI manual provides information on the use of SCALE/KENO-VI and all its modules. The primer also contains an appendix with sample input files. In addition, this primer, its errata, and sample inputs are also available at https://code.ornl.gov/scale/primers/kenovi/.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

BioXTAS RAW 2 : new developments for a free open-source program for small-angle scattering data reduction and analysis

BioXTAS RAW is a free open-source program for reduction, analysis and modelling of biological small-angle scattering data. Here, the new developments in RAW version 2 are described. These include improved data reduction using pyFAI ; updated automated Guinier fitting and D max finding algorithms; automated series ( e.g. size-exclusion chromatography coupled small-angle X-ray scattering or SEC-SAXS) buffer- and sample-region finding algorithms; linear and integral baseline correction for series; deconvolution of series data using regularized alternating least squares ( REGALS ); creation of electron-density reconstructions using electron density via solution scattering ( DENSS ); a comparison window showing residuals, ratios and statistical comparisons between profiles; and generation of PDF reports with summary plots and tables for all analysis. Furthermore, there is now a RAW API, which can be used without the graphical user interface (GUI), providing full access to all of the functionality found in the GUI. In addition to these new capabilities, RAW has undergone significant technical updates, such as adding Python 3 compatibility, and has entirely new documentation available both online and in the program.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Visualization for Hyper-Heuristics: Front-End Graphical User Interface

Modern society is faced with ever more complex problems, many of which can be formulated as generate-and-test optimization problems. General-purpose optimization algorithms are not well suited for real-world scenarios where many instances of the same problem class need to be repeatedly and efficiently solved because they are not targeted to a particular scenario. Hyper-heuristics automate the design of algorithms to create a custom algorithm for a particular scenario. While such automated design has great advantages, it can often be difficult to understand exactly how a design was derived and why it should be trusted. This project aims to address these issues of usability by creating an easy-to-use graphical user interface (GUI) for hyper-heuristics to support practitioners, as well as scientific visualization of the produced automated designs. My contributions to this project are exhibited in the user-facing portion of the developed system and the detailed scientific visualizations created from back-end data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

The Acoustic Emission signal acquired by the microphones placed in the CABRI test device along the fourteen last R.I.A. experiments: an example of reproducible research in nuclear science

The CABRI facility is an experimental nuclear reactor of the French Atomic Energy Commission. It is located at the Cadarache Research Centre in southern France and it is designed to act as a support to the French nuclear infrastructure. The purpose of the new testing programme termed, 'CABRI International Programme' (CIP) is to study the behaviour of PWR-type fuel rods at high burnup, equipped with an 'advanced' cladding, under Reactivity Initiated Accident (RIA) conditions (such as the scenario of a control rod ejection). Within the framework of this programme, piloted and funded by the French Institute of Nuclear Radioprotection and Safety (IRSN), ten tests are to be conducted with a frequency of two tests per year. The LPRE laboratory of the CEA which is in charge of the Preparation, realisation and breakdown of the test results studies the possibility to set up a new test analysis based on the processing of signals coming from sensors placed within the test equipment. During the experimental phase, the behaviour of the fuel element generates acoustic waves which can be detected by two microphones placed upstream and downstream of the test device. Studies showed the interest to realize temporal and spectral analyses on these signals by showing the existence of signatures which can be correlated with physical phenomena as the rod failure or the test shutdown (i.e. scram). The work presented in this article results from the will to consolidate these studies. Since the main phenomenon to be tracked is the fuel rod failure, the aim would be to highlight specific events which would have been precursors of the rod failure in order to use in the future these signals for further interpretation. Such an antecedent works resumption leads to a better understanding of the experimental needs and constitutes a good initial state to prepare the new very fast digital data acquisition systems. Although all the raw data are accessible in the form of text files, analyses and graphics representations were not straightforward to reproduce from the ancient studies since that, on one hand, people who were in charge of the original work left the laboratory and on the other hand because it is not easy when the time passes, even with our own work, to be able to remember the steps of data manipulations and the exact setup: - During the ancient experiments the use of analog data acquisition systems required to digitize tapes to be able to realize computer treatments. That had had for consequence to lose the initial dating. This one must be correctly edited to do temporal comparisons. - Analyses require functions for calculations whose parameters has to be well-known to reach the same results. We thus wished to manage our workflow in the idea that it can be easily reproducible on all the experiments. The object of the work presented in this article was to put in practice this strong bind between the data, treatments and generation of the document in order not to hesitate to do the iteration principle in action. We do not have to be afraid by the data driven analyses. According to the philosophy of the literate programming, the text of the technical document is woven with the computer code that produces all the printed output as tables, graphs for the study eliminating hence the unrealistic cut and paste. This difficulty is not specific to the nuclear domain. For many years, researchers have been worked out solutions to this mundane issue. And, presently, new technologies and high-level programming languages offer us actual answers. We will firstly present the tools applied in our laboratory to implement this workflow, then we will describe the global perception carried out to continue the study of the Acoustic Emission signals recorded by the two microphones during the fourteen last CABRI R.I.A. test.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Structural, electronic and optical properties of monoclinic Na{sub 2}Ti{sub 3}O{sub 7} from density functional theory calculations: A comparison with XRD and optical absorption measurements

Powder samples of bulk monoclinic sodium trititanate Na{sub 2}Ti{sub 3}O{sub 7} were prepared carefully by solid state reaction, and its monoclinic P2{sub 1}/m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as E{sub g}=3.51±0.01 eV employing UV–Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Δa=−0.06 Å, Δb=0.02 Å, and Δc=−0.09 Å, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na{sub 2}Ti{sub 3}O{sub 7} optical absorption and complex dielectric function. - Graphical abstract: Monoclinic sodium trititanate Na2Ti3O7 was characterized by experiment and dispersion-corrected DFT calculations. An indirect gap of 3.5 eV is predicted, with heavy electrons and anisotropic holes ruling its conductivity. - Highlights: • Monoclinic Na2Ti3O7 was characterized by experiment (XRD, SEM, UV–Vis spectroscopy). • DFT GGA+TS optimized geometry and optoelectronic properties were obtained. • An experimental (theoretical) indirect gap of 3.5 (3.25) eV is predicted. • Heavy electrons and anisotropic holes rule the conductivity. • Ti-O bond lengths and charge states probably cause oxygen reactivity variations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

An integrated modeling framework with open architecture for phase field simulation of multi-component alloys

An integrated modeling framework (PanPhaseField) has been developed, which enables a direct and fast coupling between CALPHAD calculations and large-scale phase field simulations for multi-component alloys. Further, it adopts an open architecture allowing for integration of user-defined phase field models in a plug-and-play manner by taking full advantage of the user-friendly graphical interface of Pandat software. The developed modeling platform becomes an enabling tool that can be used to simulate the evolution of spatially varying microstructures of industrial complex alloys for various engineering applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Towards a study protocol: A data-driven workflow to identify error sources in direct ink write mechatronics

Abstract Using Direct Ink Write (DIW) technology in a rapid and large-scale production requires reliable quality control for printed parts. Data streams generated during printing, such as print mechatronics, are massive and diverse which impedes extracting insights. In our study protocol approach, we developed a data-driven workflow to understand the behavior of sensor-measured X- and Y- axes positional errors with process parameters, such as print velocity and velocity control. We uncovered patterns showing that instantaneous changes in the velocity, when the build platform accelerates and decelerates, largely influence the positional errors, especially in the X- axis due to the hardware architecture. Since DIW systems share similar mechatronic inputs and outputs, our study protocol approach is broadly applicable and scalable across multiple systems. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2018

ECP ST Capability Assesment Report (CAR) for VTK-m (FY18)

The ECP/VTK-m project is providing the core capabilities to perform scientific visualization on Exascale architectures. The ECP/VTK-m project fills the critical feature gap of performing visualization and analysis on processors like graphics-based processors and many integrated core. The results of this project will be delivered in tools like ParaView, Vislt, and Ascent as well as in stand-alone form. Moreover, these projects are depending on this ECP effort to be able to make effective use of ECP architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

FY17 MPACT Development Activities

Over the course of FY17, several improvements have been made to MPACT which effect the capability and performance of MPACT in several key areas. This report serves to document the capabilities developed at ORNL. There are four key areas of development that are highlighted here: • Externally driven source calculations to analyze reactor startup and the impact of secondary neutron sources. • Extensions to the Rhodium detector model to improve analysis of fixed core Rh detectors which are used in several cores. • Improved performance of PN scattering MOC sweeper to provide quicker reference solutions. • Implementation of an MOC kernel implemented on graphics processing units (GPU) to take advantage of advanced hardware. The next four sections discuss each of these features in detail. The final section discusses continuing work that is needed to improve these features.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗