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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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Spatiotemporal intersection control in a connected and automated vehicle environment
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Toward Automated Sampling of Polymorph Nucleation and Free Energies with the SGOOP and Metadynamics
Understanding the driving forces behind the nucleation of different polymorphs is of great importance for material sciences and the pharmaceutical industry. This includes understanding the reaction coordinate that governs the nucleation process and correctly calculating the relative free energies of different polymorphs. Here, we demonstrate, for the prototypical case of urea nucleation from the melt, how one can learn such a one-dimensional reaction coordinate as a function of prespecified order parameters and use it to perform efficient biased all-atom molecular dynamics simulations. The reaction coordinate is learnt as a function of the generic thermodynamic and structural order parameters using the “spectral gap optimization of order parameters (SGOOP)” approach [Tiwary, P. and Berne, B. J. Proc. Natl. Acad. Sci. U.S.A. (2016)] and is biased using well-tempered metadynamics simulations. The reaction coordinate gives insights into the role played by different structural and thermodynamics order parameters, and the biased simulations obtain accurate relative free energies for different polymorphs. This includes an accurate prediction of the approximate pressure at which urea undergoes a phase transition and one of the metastable polymorphs becomes the most stable conformation. Here, we believe the ideas demonstrated in this work will facilitate efficient sampling of nucleation in complex, generic systems.
Automated analysis of hot spot X-ray images at the National Ignition Facility
At the National Ignition Facility, the symmetry of the hot spot of imploding capsules is diagnosed by imaging the emitted x-rays using gated cameras and image plates. The symmetry of an implosion is an important factor in the yield generated from the resulting fusion process. The x-ray images are analyzed by decomposing the image intensity contours into Fourier and Legendre modes. This paper focuses on the additional protocols for the time-integrated shape analysis from image plates. For implosions with temperatures above ∼4 keV, the hard x-ray background can be utilized to infer the temperature of the hot spot.
Stoichiometry control and automated growth of alkali antimonide photocathode films by molecular beam deposition
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Automated defect detection in spent nuclear fuel using combine Cerenkov and Gamma Emission Tomography data
Spent fuel monitoring and characterization has been a pillar of safeguards and nuclear facility monitoring for many years. The Digital Cerenkov Viewing Device (DCVD) has been used since the 1980s as a method of defect detection in spent fuel. In recent years, the accounting of large quantities of spent fuel before storage has renewed interest in this relatively quick and inexpensive method. This has an impact not only in safeguards, but also in for nuclear power facilities, as accounting can be a long and arduous process. Additionally, the DCVD demonstrates limited accuracy in more complex cases such as substitution of a fuel rod with steel, or a partial defect detection. A second method, Gamma Emission Tomography (GET) has been explored as an improved defect detection method, but is much more expensive and invasive than DCVD. This work identifies deficiencies in both methods, and proposes a combination of data gathered from each method to address these deficiencies for improved spent fuel characterization. Initial results are promising, showing 97% detection of a single missing fuel rod when the data types are combined, versus approximately 50% and 70%respectively for DCVD and GET data on their own. Finally, these classification results are obtained with algorithms derived from facial recognition and applied to this problem, yielding unique accuracy in near real-time while also maintaining the information barrier between output and measurement desired in safeguards.
PIXiE: an algorithm for automated ion mobility arrival time extraction and collision cross section calculation using global data association
Abstract Motivation Drift tube ion mobility spectrometry coupled with mass spectrometry (DTIMS-MS) is increasingly implemented in high throughput omics workflows, and new informatics approaches are necessary for processing the associated data. To automatically extract arrival times for molecules measured by DTIMS at multiple electric fields and compute their associated collisional cross sections (CCS), we created the PNNL Ion Mobility Cross Section Extractor (PIXiE). The primary application presented for this algorithm is the extraction of data that can then be used to create a reference library of experimental CCS values for use in high throughput omics analyses. Results We demonstrate the utility of this approach by automatically extracting arrival times and calculating the associated CCSs for a set of endogenous metabolites and xenobiotics. The PIXiE-generated CCS values were within error of those calculated using commercially available instrument vendor software. Availability and implementation PIXiE is an open-source tool, freely available on Github. The documentation, source code of the software, and a GUI can be found at https://github.com/PNNL-Comp-Mass-Spec/PIXiE and the source code of the backend workflow library used by PIXiE can be found at https://github.com/PNNL-Comp-Mass-Spec/IMS-Informed-Library. Supplementary information Supplementary data are available at Bioinformatics online.
Grain Boundary Plane Measurement Using Transmission Electron Microscopy Automated Crystallographic Orientation Mapping for Atom Probe Tomography Specimens
Abstract Grain boundaries are critical in determining the properties of materials, including mechanical stability, conductivity, and corrosion resistance. The specific properties of materials depend not only on the misorientation of the crystals, the three most commonly characterized parameters, but also on the angle of the grain boundary plane between the two crystals, the final two parameters in the five-parameter macroscopic description of the grain boundary. The method presented here allows for the direct measurement of all five parameters of the grain boundary in a transmission electron microscopy specimen of various morphologies. This is especially applicable to atom probe specimens, where only a single-tilt axis is generally available, allowing the crystallographic description to be matched to the detailed chemical data available in the atom probe tomography. This method provides a platform for efficient grain boundary analysis in unique samples, saving operator time and allowing for ease of acquisition and interpretation in comparison with traditional electron diffraction methods.
Semi-Automated Design of Functional Elements for a New Approach to Digital Superconducting Electronics: Methodology and Preliminary Results.
Abstract not provided.
Advances in Quantum Computation and Quantum Technologies: A Design Automation Perspective
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Multiscale Image Matching for Automated Calibration of UAV-Based Frame and Line Camera Systems
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Automated Performance Monitoring for PV Systems using Pecos.
Abstract not provided.
Improving Performance of CDCL SAT Solvers by Automated Design of Variable Selection Heuristics.
Abstract not provided.
Methods for the Automated Determination of Sustained Maximum Amplitudes in Oscillating Signals
Machine condition monitoring has been proven to reduce machine downtime and increase productivity. The state-of-the-art research uses vibration monitoring for tasks such as maintenance and tool wear prediction. A less explored aspect is how vibration monitoring might be used to monitor equipment sensitive to vibration. In a manufacturing environment, one example of where this might be needed is in monitoring the vibration of optical linear encoders used in high-precision machine tools and coordinate measuring machines. Monitoring the vibration of sensitive equipment presents a unique case for vibration monitoring because an accurate calculation of the maximum sustained vibration is needed, as opposed to extracting trends from the data. To do this, techniques for determining sustained peaks in vibration signals are needed. Here, this work fills this gap by formalizing and testing methods for determining sustained vibration amplitudes. The methods are tested on simulated signals based on experimental data. Results show that processing the signal directly with the novel Expire Timer method produces the smallest amounts of error on average under various test conditions. Additionally, this method can operate in real-time on streaming vibration data.
Robotic Automation for Polymer Innovation and Discovery (RAPID): Silicone Formulation Automation
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