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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Construction of occipital bone fracture using B-spline curves

Treating trauma to the cranio-maxillofacial region is a great challenge and requires expert clinical skills and sophisticated radiological imaging. The aim of reconstruction of the facial fractures is to rehabilitate the patient both functionally and aesthetically. In this article we employed B-spline curves to construct the occipital bone fracture using Digital Imaging and Communications in Medicine (DICOM) format data. The construction of occipital bone fracture starts with the boundary extraction followed by corner detection, construction of fractured part inner outer curve for each DICOM data using B-spline curves and finally the construction of fractured part in DICOM format. Method used in this article is based on DICOM data only and does not require any technique such as mirror imaging, technical help, reference skull, or to take average thickness of skull bone. Using the proposed method, the constructed fractured implant is custom made for every individual patient. At the end of this article we present a real case, in which we have constructed the occipital bone fracture using B-spline. The proposed method has been validated using post-operation DICOM data. For practical application, Graphical User Interface (GUI) has been developed.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

INGRID: An interactive grid generator for 2D edge plasma modeling

A fusion boundary-plasma domain is defined by axisymmetric magnetic surfaces where the geometry is often complicated by the presence of one or more X-points; and modeling boundary plasmas usually relies on computational grids that account for the magnetic field geometry. The new grid generator INGRID (Interactive Grid Generator) presented in this work is a Python-based code for calculating grids for fusion boundary plasma modeling, for a variety of configurations with one or two X-points in the domain. INGRID first performs partitioning over the domain consisting of a small number of patches conforming to the magnetic field and wall geometry; then it generates a subgrid on each of the patches and joins them into a global grid. This domain partitioning strategy makes possible a uniform treatment of various configurations with one or two X-points in the domain. This includes single-null, double-null, and other configurations with two X-points in the domain. The INGRID design allows generating grids either interactively, via a parameter-file driven GUI, or using a non-interactive script-controlled workflow. Results of testing demonstrate that INGRID is a flexible, robust, and user-friendly grid-generation tool for fusion boundary-plasma modeling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Heuristic algorithms for design of integrated monitoring of geologic carbon storage sites

Designs for Risk Evaluation and Management (DREAM) is a tool developed under the National Risk Assessment Partnership (NRAP) to enhance geologic carbon storage safety and efficiency. Using potential leakage scenarios generated externally by the users preferred history-matching approach, DREAM constructs ideal combinations of sensor locations in the right place at the right time to detect as many leaks as possible, detect them as early as possible, and minimize cost. This user-friendly tool, developed in Java, features a window-based GUI for input and a 3D visualization tool for viewing the domain space and optimized monitoring plans. DREAM's latest version accommodates real-world usage by allowing for joint optimization of wellbore point sensor placements and surface geophysics survey geometries, and by using more efficient multi-objective optimization algorithms. We show an example where, these two improvements combined allow us to support containment assurance and go from detecting 80–90 % of the potential CO 2 leakage to +99.7 %, a step-change improvement that can make the deciding difference in whether a site is suitable for geologic carbon storage. Though developed for geologic carbon storage, this tool would be equally applicable in many surface or offshore environmental monitoring projects.

58 GEOSCIENCES↗
DOE OSTI2021

CryoFold: Determining protein structures and data-guided ensembles from cryo-EM density maps

Cryoelectron microscopy requires molecular modeling for refinement of structures. Ensemble models arrive at low free-energy molecular structures, but are computationally expensive and limited to resolving only small proteins. Here, we introduce CryoFold, a pipeline of molecular dynamics simulations that determines ensembles of protein structures by integrating density data of varying sparsity at 3–5 Å resolution with sequence information and coarse-grained topological knowledge of the protein folds. We present six examples, folding proteins between 72 and 2,000 residues, including large membrane and multi-domain systems, and results from two Electron Microscopy Data Bank (EMDB) competitions. Driven by data from a single state, CryoFold discovers ensembles of common low-energy models together with rare low-probability structures that capture the equilibrium distribution of proteins constrained by the density maps. Many of these conformations are experimentally validated and functionally relevant. We arrive at a set of best practices for data-guided protein folding that are controlled using a Python graphical user interface (GUI).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Localized Actual Meteorological Year File Creator (LAF): A tool for using locally observed weather data in building energy simulations

The Localized Actual Meteorological Year File Creator (LAF) application provides web-based access to real meteorological data and processes it into a weather file suitable for building energy modeling. Building energy consumption is affected by what is inside the building (such as occupants, appliances, HVAC systems, etc.) and by what is outside: the weather conditions the building is exposed to. However, freely available weather data files are limited to a number of specific locations, usually airports, which are often located away from city centers where buildings are concentrated. The authors have developed a new tool that supports the investigation and quantification of micro-climate conditions on building energy consumption. LAF is built on the Python open-source programming language and has a Graphical User Interface (GUI) that allows users to create custom weather data files for building energy simulations. Many sets of actual meteorological year weather data for long time periods are publicly available online (such as the MesoWest database) for thousands of locations in the US. LAF selects weather data according to user specifications and automatically processes it through an API across multiple weather stations and multiple time periods. The user may easily select a specific location, time frame, and time step that best meets their needs. This article presents a useful tool for energy modelers, building designers and operators to assist with building performance analysis and optimization.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2019

Sesame: A 2-dimensional solar cell modeling tool

This work introduces a new software package “Sesame” for the numerical computation of classical semiconductor equations. It supports 1 and 2-dimensional systems and provides tools to easily implement extended defects such as grain boundaries or sample surfaces. Sesame is designed to facilitate fast exploration of the system parameter space and to visualize local charge transport properties. Sesame has been benchmarked against other software packages, and results for single crystal and polycrystalline CdS-CdTe heterojunctions are presented. Sesame is distributed as a Python package or as a standalone GUI application, and is available at https://pages.nist.gov/sesame/.

14 SOLAR ENERGY↗
DOE OSTI2020

Process design tools and techno-economic analysis for capacitive deionization

Capacitive deionization (CDI) devices use cyclical electrosorption on porous electrode surfaces to achieve water desalination. Process modeling and design of CDI systems requires accurate treatment of the coupling among input electrical forcing, input flow rates, and system responses including salt removal dynamics, water recovery, energy storage, and dissipation. Techno-economic analyses of CDI further require a method to calculate and compare between a produced commodity (e.g. desalted water) versus capital and operational costs of the system. In this work, we demonstrate a new modeling and analysis tool for CDI developed as an installable Matlab program that allows direct numerical simulation of CDI dynamics and calculation of key performance and cost parameters. The program is provided for free and is used to run open-source Simulink models. The Simulink environment sends information to the program and allows for a drag and drop design space where users can connect CDI cells to relevant periphery blocks such as grid energy, battery, solar panel, waste disposal, and maintenance/labor cost streams. The program allows for simulation of arbitrary current forcing and arbitrary flow rate forcing of one or more CDI cells. We employ validated well-mixed reactor formulations together with a non-linear circuit model formulation that can accommodate a variety of electric double layer sub-models (e.g. for charge efficiency). The program includes a graphical user interface (GUI) to specify CDI plant parameters, specify operating conditions, run individual tests or parameter batch-mode simulations, and plot relevant results. The techno-economic models convert among dimensional streams of species (e.g. feed, desalted water, and brine), energy, and cost and enable a variety of economic estimates including levelized water costs.

42 ENGINEERING↗
DOE OSTI2022

Machine Learning of In-situ Temperature Reconstruction from Metal-nanoparticle Thermometry on Transmission Electron Microscopy

Utilizing Python programming language and third-party libraries, 2D temperature fields were reconstructed from TEM images demonstratively and a GUI was created. Local temperatures can be fast read on TEM at the nanoscale based on the nanoparticle thermometry. The Artificial Intelligence technique would speed up the in-situ heating TEM research and make real-time in-situ temperature monitoring possible at nanoscale.

42 ENGINEERING↗
DOE OSTI2025

Nanopolysaccharide Builder: A User-Friendly Tool for Atomistic Models of Polysaccharide-Based Nanostructures

Here, we introduce Nanopolysaccharide Builder (NPB), a user-friendly software tool designed to construct polysaccharide nanostructures─mainly those based on cellulose, chitin, and chitosan─using experimental data or user-defined parameters. NPB enables the generation of cellulose and chitin allomorphs with customizable biochemical topologies and also facilitates the construction of large bundles that replicate nanostructures found in biological support systems, including plant cell walls and arthropod cuticles. The software outputs atomic Cartesian coordinates in Protein Data Bank (PDB) format and also provides atom connectivity files in PSF and PARM formats, ensuring seamless integration with major molecular dynamics (MD) engines such as NAMD, CHARMM, GROMACS, AMBER, OpenMM, and LAMMPS. Built on an interactive visualization framework, NPB features a graphical user interface (GUI) and supports both macOS and Linux operating systems. By enabling detailed atomic-scale studies of polysaccharide evolution in extracellular matrices and cell walls of algae, bacteria, fungi, and plants, NPB is poised to advance AI-guided research in sustainable chemical development and biomass utilization.

Wan, Zhangmin [Univ. of British Columbia, Vancouve↗
DOE OSTI2022

Real-time 3D analysis during electron tomography using tomviz

The demand for high-throughput electron tomography is rapidly increasing in biological and material sciences. However, this 3D imaging technique is computationally bottlenecked by alignment and reconstruction which runs from hours to days. We demonstrate real-time tomography with dynamic 3D tomographic visualization to enable rapid interpretation of specimen structure immediately as data is collected on an electron microscope. Using geometrically complex chiral nanoparticles, we show volumetric interpretation can begin in less than 10 minutes and a high-quality tomogram is available within 30 minutes. Real-time tomography is integrated into tomviz, an open-source and cross-platform 3D data analysis tool that contains intuitive graphical user interfaces (GUI), to enable any scientist to characterize biological and material structure in 3D.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials

Abstract The earlier integration of validated Lennard–Jones (LJ) potentials for 8 fcc metals into materials and biomolecular force fields has advanced multiple research fields, for example, metal–electrolyte interfaces, recognition of biomolecules, colloidal assembly of metal nanostructures, alloys, and catalysis. Here we introduce 12-6 and 9-6 LJ parameters for classical all-atom simulations of 10 further fcc metals (Ac, Ca (α), Ce (γ), Es (β), Fe (γ), Ir, Rh, Sr (α), Th (α), Yb (β)) and stainless steel. The parameters reproduce lattice constants, surface energies, water interfacial energies, and interactions with (bio)organic molecules in 0.1 to 5% agreement with experiment, as well as qualitative mechanical properties under standard conditions. Deviations are reduced up to a factor of one hundred in comparison to earlier Lennard–Jones parameters, embedded atom models, and density functional theory. We also explain a quantitative correlation between atomization energies from experiments and surface energies that supports parameter development. The models are computationally very efficient and applicable to an exponential space of alloys. Compatibility with a wide range of force fields such as the Interface force field (IFF), AMBER, CHARMM, COMPASS, CVFF, DREIDING, OPLS-AA, and PCFF enables reliable simulations of nanostructures up to millions of atoms and microsecond time scales. User-friendly model building and input generation are available in the CHARMM-GUI Nanomaterial Modeler. As a limitation, deviations in mechanical properties vary and are comparable to DFT methods. We discuss the incorporation of reactivity and features of the electronic structure to expand the range of applications and further increase the accuracy.

Kanhaiya, Krishan (ORCID:0000000236222655)↗
DOE OSTI2020

A database of battery materials auto-generated using ChemDataExtractor

A database of battery materials is presented which comprises a total of 292,313 data records, with 214,617 unique chemical-property data relations between 17,354 unique chemicals and up to five material properties: capacity, voltage, conductivity, Coulombic efficiency and energy. 117,403 data are multivariate on a property where it is the dependent variable in part of a data series. The database was auto-generated by mining text from 229,061 academic papers using the chemistry-aware natural language processing toolkit, ChemDataExtractor version 1.5, which was modified for the specific domain of batteries. The collected data can be used as a representative overview of battery material information that is contained within text of scientific papers. Public availability of these data will also enable battery materials design and prediction via data-science methods. To the best of our knowledge, this is the first auto-generated database of battery materials extracted from a relatively large number of scientific papers. We also provide a Graphical User Interface (GUI) to aid the use of this database.

25 ENERGY STORAGE↗
DOE OSTI2019

Qresp, a tool for curating, discovering and exploring reproducible scientific papers

We propose a strategy and present a simple tool to facilitate scientific data reproducibility by making available, in a distributed manner, all data and procedures presented in scientific papers, together with metadata to render them searchable and discoverable. In particular, we describe a graphical user interface (GUI), Qresp, to curate papers (i.e. generate metadata) and to explore curated papers and automatically access the data presented in scientific publications.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2017

Optimization of heat treatment and calibration procedures for high temperature irradiation resistant thermocouples [The development of calibration procedures for high temperature irradiation resistant thermocouples]

Here, a detailed description is provided for the optimization of heat treatment and calibrating procedure for Idaho National Laboratory’s high temperature irradiation resistant thermocouples (HTIR-TC). Also discussed is the implication of the procedures on the overall performance of the HTIR-TC finished product; in particular, for the case of long lead sections that are typical of sensors deployed in nuclear reactors. The effect on the measurement accuracy of fluctuations of the reference temperature and localized heating along the sensor lead is also investigated. A calibration graphical user interface (GUI) and accompanying script is presented for unifying the calibration process. A fifth-order polynomial function was found to be best for fitting HTIR-TC calibration data. The performance of the HTIR-TCs subject to the optimized heat treatment and calibration procedures is shown to be robust and consistent with other TC industry standards. Electromotive force curves versus length of the TC are presented to clarify positioning of TCs in general and how its effect on the calibrated temperatures.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

DAQExpert - An expert system to increase CMS data-taking efficiency

The efficiency of the Data Acquisition (DAQ) of the Compact Muon Solenoid (CMS) experiment for LHC Run 2 is constantly being improved. A significant factor affecting the data taking efficiency is the experience of the DAQ operator. One of the main responsibilities of the DAQ operator is to carry out the proper recovery procedure in case of failure of data-taking. At the start of Run 2, understanding the problem and finding the right remedy could take a considerable amount of time (up to many minutes). Operators heavily relied on the support of on-call experts, also outside working hours. Wrong decisions due to time pressure sometimes lead to an additional overhead in recovery time. To increase the efficiency of CMS data-taking we developed a new expert system, the DAQExpert, which provides shifters with optimal recovery suggestions instantly when a failure occurs. DAQExpert is a web application analyzing frequently updating monitoring data from all DAQ components and identifying problems based on expert knowledge expressed in small, independent logic-modules written in Java. Its results are presented in real-time in the control room via a web-based GUI and a sound-system in a form of short description of the current failure, and steps to recover.

Andre, J. M.↗
DOE OSTI2017

artdaq : DAQ software development made simple

For a few years now, the artdaq data acquisition software toolkit has provided numerous experiments with ready-to-use components which allow for rapid development and deployment of DAQ systems. Developed within the Fermilab Scientific Computing Division, artdaq provides data transfer, event building, run control, and event analysis functionality. This latter feature includes built-in support for the art event analysis framework, allowing experiments to run art modules for real-time filtering, compression, disk writing and online monitoring; as art, also developed at Fermilab, is also used for online analysis, a major advantage of artdaq is that it allows developers to easily switch between developing online and online software. artdaq continues to be improved. Support for an alternate mode of running whereby data from some subdetector components are only streamed if requested has been added; this option will reduce unnecessary DAQ throughput. Real-time reporting of DAQ metrics has been implemented, along with the flexibility to choose the format through which experiments receive the reports; these formats include the Ganglia, Graphite and syslog software packages, along with at ASCII files. Additionally, work has been performed investigating more flexible modes of online monitoring, including the capability of being able to run multiple online monitoring processes on different hosts, each running its own set of art modules. Finally, a web-based GUI interface through which users can configure details of their DAQ system has been implemented, increasing the ease of use of the system. Already successfully deployed on the LArIAT, DarkSide-50, DUNE 35ton and Mu2e experiments, artdaq will be employed for SBND and is a strong candidate for use on ICARUS and protoDUNE. With each experiment comes new ideas for how artdaq can be made more flexible and powerful; the above improvements will be described, along with potential ideas for the future.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Development of a FELIX based readout system for ITk strip hybrid module demonstrator for ATLAS Phase-II Upgrade

The Large Hadron Collider (LHC) will undergo a major upgrade around 2024 with a roughly tenfold increase in luminosity. It results in corresponding increases in particle rates and radiation doses that the current ATLAS Inner Tracking Detector cannot cope with. Therefore the ATLAS experiment will build a new all-silicon tracking system called the ITk (Inner Tracker) that includes an inside pixel detector close to the beam line and a strip detector in outside layer. Meanwhile the ATLAS experiment will adopt the Front-End Link eXchange (FELIX) system as the interface between the data acquisition and front-end electronics for all sub-detectors in the Phase II Upgrade. In this contribution, we present a prototype of FELIX based readout system for the strip hybrid module. Its hardware, firmware and software GUI application will be discussed, as well as integration test results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

An adaptive masking method for beam halo measurement by a digital micro mirror device

We report that in high intensity particle beams, irregularities in cathode emission, scattering effects, dark current and space charge forces can lead to a common phenomenon termed beam halo with associated emittance growth, beam loss and overall beam quality degradation. It is of fundamental interest and practical importance to precisely monitor such beam halo, which could offer valuable insights into the experimental strategy for the suppression of this undesired feature. A Digital Micro mirror Device (DMD) is a computer-controlled micro-electrical-mechanical system that contains a compact array of physically independent reflective mirrors. Using a standard DMD, we come up with an adaptive masking method for halo measurement, which demonstrates superior robustness and efficiency comparing to the conventional approaches as confirmed by simulation and experimental results. Our development includes an integrated package of hardware, software and a graphic user interface (GUI) that is robust and portable and can be applied as a beam halo diagnostic for electron guns or radiating charged particle beams in general.

43 PARTICLE ACCELERATORS↗