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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

KiT-RT: An Extendable Framework for Radiative Transfer and Therapy

Here, in this article, we present Kinetic Transport Solver for Radiation Therapy (KiT-RT), an open-source C++-based framework for solving kinetic equations in therapy applications available at https://github.com/CSMMLab/KiT-RT . This software framework aims to provide a collection of classical deterministic solvers for unstructured meshes that allow for easy extendability. Therefore, KiT-RT is a convenient base to test new numerical methods in various applications and compare them against conventional solvers. The implementation includes spherical harmonics, minimal entropy, neural minimal entropy, and discrete ordinates methods. Solution characteristics and efficiency are presented through several test cases ranging from radiation transport to electron radiation therapy. Due to the variety of included numerical methods and easy extendability, the presented open-source code is attractive for both developers, who want a basis to build their numerical solvers, and users or application engineers, who want to gain experimental insights without directly interfering with the codebase.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Report on FY 2023 Research and Development on Specially Designed Creep-fatigue Experiments on Alloy 617 in Support of Improving Creep-fatigue Evaluation Approaches

Experimental and numerical studies in support of developing the integrated Elastic–Perfectly Plastic (EPP) plus Simplified Model Test (SMT) design methodology, referred to as the EPP+SMT method, continued in FY 2023. This report focuses on the methods for extrapolating the EPP+SMT creep-fatigue life curves at long hold times and low strain ranges at elevated temperatures. In this work, the available uniaxial creep-fatigue failure data on Alloy 617 at temperatures of 950°C and 850°C were analyzed to provide a guidance on the development of the extrapolation method and the creep-fatigue failure criteria. A viscoplastic constitutive model for Alloy 617 was adopted to extrapolate the mechanical responses to low strain ranges and long hold times. A set of design curves of Alloy 617 at temperatures of 950°C, 850°C, and 800°C with tensile hold times of 1 hr, 100 hr, and 1,000 hr are developed. Furthermore, creep-fatigue testing on two notch specimen geometries, shallow-notch and sharp V-notch, on Alloy 617 was performed 950°C to understand the multiaxial stress relaxation behavior. The experimental and numerical results on the notch specimens were compared with those on the standard uniaxial smooth bar specimens. The effect of multi-axial stress state combined with elastic follow-up on the stress relaxation behavior was investigated in this report.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Revealing minijet dynamics via centrality dependence of double parton interactions in proton–nucleus collisions

One of the main challenges hampering an accurate measurement of the double parton scattering (DPS) cross sections is the difficulty in separating the DPS from the leading twist (LT) contributions. We argue that such a separation can be achieved, and cross section of DPS measured, in proton–nucleus scattering by exploiting the different centrality dependence of DPS and LT processes. We developed a Monte Carlo implementation of the DPS processes which includes realistic nucleon–nucleon (NN) correlations in nuclei, an accurate description of transverse geometry of both hard and soft NN collisions as well as fluctuations of the strength of interaction of nucleon with nucleus (color fluctuation effects). Our method allows the calculation of probability distributions of single and double dijet events as a function of centrality, also distinguishing double hard scatterings originating from a single target nucleon and from two different nucleons. We present numerical results for the rate of DPS as a function of centrality, following the model developed by the ATLAS collaboration which relates the distribution over the number of wounded nucleons to the distribution over the sum of transverse energies of hadrons produced at large negative (along the nucleus direction) rapidities, which is experimentally measurable. We suggest a new quantity which allows to test the geometry of DPS and we argue that it is a universal function of centrality for different DPS processes. This quantity can be tested by analyzing existing LHC data. The method developed in this work can be extended to the search for triple parton interactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Gradient nanostructuring via compositional means

Nanocrystalline metals are inherently unstable against thermal and mechanical stimuli, commonly resulting in significant grain growth. Also, while these metals exhibit substantial Hall-Petch strengthening, they tend to suffer from low ductility and fracture toughness. With regard to the grain growth problem, alloying elements have been employed to stabilize the microstructure through kinetic and/or thermodynamic mechanisms. And to address the ductility challenge, spatially-graded grain size distributions have been developed to facilitate heterogeneous deformation modes: high-strength at the surface and plastic deformation in the bulk. In the present work, we combine these two strategies and present a new methodology for the fabrication of gradient nanostructured metals via compositional means. Here, we have demonstrated that annealing a compositionally stepwise Pt-Au film with a homogenous microstructure results in a film with a spatial microstructural gradient, exhibiting grains which can be twice as wide in the bulk compared to the outer surfaces. Additionally, phase-field modeling was employed for the comparison with experimental results and for further investigation of the competing mechanisms of Au diffusion and thermally induced grain growth. This fabrication method offers an alternative approach for developing the next generation of microstructurally stable gradient nanostructured films.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Review and Experimental Comparison of the Durability of Iodine Waste Forms in Semi-Dynamic Leach Testing

To ensure the safe disposal of radioiodine-containing nuclear wastes, a durable iodine waste form (IWF) is required. Many IWFs have been developed and evaluated for chemical durability using a wide range of test methods, making direct comparisons difficult as highlighted in this work through a review of available IWF corrosion data. To move toward a common dataset, a semi-dynamic leach test suite was experimentally demonstrated using several IWF types, providing standard comparisons. The results highlighted clear differences in corrosion resistance between various IWFs. This test suite is suggested for future studies to generate comparable data for a common dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Automated Model Updating Effect on the Linear and Nonlinear Dynamic Responses of Historical Masonry Structures

Finite element models supply the simulation of the problems to obtain the structural behaviors under different loading conditions. The updating processes based on changing the uncertain parameters such as material properties, boundary conditions, meshing size etc. are made to create actual finite element models in order to represent the real conditions of the problems. This procedure can be made using two methods, namely manual model updating and global/local automatic model updating. The global/local automatic model updating procedures are very popular owing to the applicability to all kind of engineering structures, minimizing the differences nearly to zero, availability of damage localization and structural health monitoring. In this paper a historical masonry armory building selected as an application and its finite element analyses, experimental measurements and automated model updating processes are carried out. The finite element model of the structures was developed with ANSYS software and first three natural frequencies are attained. The experimental dynamic characteristics such as natural frequencies, damping ratios and mode shapes are obtained using ambient vibration method. The differences between experimental and numerical frequencies are minimized up to the range of 0–1%, by using local updating procedure. The linear and nonlinear seismic analyses of the building are conducted on initial and updated models. At the end of the analyses, maximum displacements, principal stresses and strains are given with detail. In addition, crack distributions diagrams are attained to validate the stresses accumulation points. It can be seen that there is an increasing trend in the displacement, stress and strain values after finite element model updating both linear and nonlinear analysis. In addition, linear and nonlinear analysis results are compared with each other to evaluate the nonlinear analysis effect. It is concluded that the displacement and strain values are increased after nonlinear analysis. But, there is not any agreement in stress values.

42 ENGINEERING↗
DOE OSTI2022

PDBx/mmCIF Ecosystem: Foundational Semantic Tools for Structural Biology

PDBx/mmCIF, Protein Data Bank Exchange (PDBx) macromolecular Crystallographic Information Framework (mmCIF), has become the data standard for structural biology. With its early roots in the domain of small-molecule crystallography, PDBx/mmCIF provides an extensible data representation that is used for deposition, archiving, remediation, and public dissemination of experimentally determined three-dimensional (3D) structures of biological macromolecules by the Worldwide Protein Data Bank (wwPDB, wwpdb.org). Extensions of PDBx/mmCIF are similarly used for computed structure models by ModelArchive (modelarchive.org), integrative/hybrid structures by PDB-Dev (pdb-dev.wwpdb.org), small angle scattering data by Small Angle Scattering Biological Data Bank SASBDB (sasbdb.org), and for models computed generated with the AlphaFold 2.0 deep learning software suite (alphafold.ebi.ac.uk). Community-driven development of PDBx/mmCIF spans three decades, involving contributions from researchers, software and methods developers in structural sciences, data repository providers, scientific publishers, and professional societies. Having a semantically rich and extensible data framework for representing a wide range of structural biology experimental and computational results, combined with expertly curated 3D biostructure data sets in public repositories, accelerates the pace of scientific discovery. Herein, we describe the architecture of the PDBx/mmCIF data standard, tools used to maintain representations of the data standard, governance, and processes by which data content standards are extended, plus community tools/software libraries available for processing and checking the integrity of PDBx/mmCIF data. Use cases exemplify how the members of the Worldwide Protein Data Bank have used PDBx/mmCIF as the foundation for its pipeline for delivering Findable, Accessible, Interoperable, and Reusable (FAIR) data to many millions of users worldwide.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

CMI Report on Project 2.3.2 Activities – 09/2013 to 03/2014

The objective of this project is to develop and apply a Materials-Design Simulator (MDS) for predicting thermodynamic phase stability, structural and magnetic properties, and performance of complex REE-based materials. We seek to create a knowledge base for identifying alloys with desirable properties. The aim of this project is to develop an efficient infrastructure for creating a knowledge base for identifying new alloys with enhance performance and reduced REE-content, and for managing material data acquired within the Focus Area 2 and with input from Focus Area 4. This project integrates two approaches to alloy process modeling that so far have been developed largely independently: (1) electronic structure theory of alloys and (2) semi-empirical methods of computational thermodynamics and kinetics (such as CALPHAD). This project will greatly benefit from experimental data on phase characterization, heat of formation (from differential scanning calorimetry), and magnetism as a function of pressure to support the search for REE substitutes without compromising on target properties for applications. The MDS will be also greatly enhanced through the use of state-of-the-art methods of materials informatics and data mining. The MDS will facilitate examination of research results, discovery of trends, identification of knowledge gaps, and even possibly underlying scientific principles, MDS will be developed and assembled for gathering, accessing, and analyzing available material data generated externally and within CMI projects by experimentalists and modelers. The data in our knowledge base will be accessible to all hub participants via a web interface and underlying engine that will allow targeted searches through heterogeneous data on composition, property and structure spaces encompassing all contributed data.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Quantitative Method for In Situ Pump-Beam Metrology in 4D Ultrafast Electron Microscopy

In this work, we report a method for measuring spot size and focusing conditions of the femtosecond (fs) excitation laser in situ at the specimen location in 4D ultrafast electron microscopy (UEM). The method makes use of threshold laser ablation behaviors of thin amorphous carbon membranes. For Gaussian beam profiles and for ablation threshold fluence values, we analytically derive expressions describing the relationship between ablated hole size and the actual laser spot size. Using these expressions, we developed experimental procedures for characterizing the shape and spot size of the pump beam at the specimen. We demonstrate the viability of the approach for incident excitation wavelengths of 343 nm and 515 nm, thus illustrating the applicability of the method to a range of optical wavelengths without modification. Further, we show that by measuring ablated hole size as a function of focusing condition, a full metrological characterization of the Gaussian beam propagation properties can be performed. Finally, we find good agreement for spot sizes determined with this method and with those determined by extrapolation from measurements taken outside the microscope column. Overall, this method is a simple, cost-effective means for accurate and precise determination of key pump-beam parameters in situ at the specimen location in UEM experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

In Silico Guidance for In Vitro Androgen and Glucocorticoid Receptor ToxCast Assays

Molecular initiating events (MIEs) are key events in adverse outcome pathways (AOPs) that link molecular chemistry to target biology. As they are based in chemistry, these interactions are excellent targets for computational chemistry approaches to in silico modelling. In this work, we aim to link ligand chemical structure to MIEs for androgen receptor (AR) and glucocorticoid receptor (GR) binding using ToxCast data. This has been done using an automated computational algorithm to perform maximal common substructure searches on chemical binders for each target from the ToxCast dataset. The models developed show a high level of accuracy, correctly assigning 87.20% of AR binders and 96.81% of GR binders in a 25% test set using holdout cross-validation. The 2D structural alerts developed can be used as in silico models to predict these MIEs, and as guidance for in vitro ToxCast assays to confirm hits. These models can target such experimental work, reducing the number of assays to be performed to gain required toxicological insight. Development of these models has also allowed some structural alerts to be identified as predictors for agonist or antagonist behavior at the receptor target. This work represents a first step in using computational methods to guide and target experimental approaches.

Allen, Timothy H.↗
DOE OSTI2015

Development of PET/MRI with insertable PET for simultaneous PET and MR imaging of human brain

Purpose: The purpose of this study was to develop a dual-modality positron emission tomography (PET)/magnetic resonance imaging (MRI) with insertable PET for simultaneous PET and MR imaging of the human brain. Methods: The PET detector block was composed of a 4 × 4 matrix of detector modules, each consisting of a 4 × 4 array LYSO coupled to a 4 × 4 Geiger-mode avalanche photodiode (GAPD) array. The PET insert consisted of 18 detector blocks, circularly mounted on a custom-made plastic base to form a ring with an inner diameter of 390 mm and axial length of 60 mm. The PET gantry was shielded with gold-plated conductive fabric tapes with a thickness of 0.1 mm. The charge signals of PET detector transferred via 4 m long flat cables were fed into the position decoder circuit. The flat cables were shielded with a mesh-type aluminum sheet with a thickness of 0.24 mm. The position decoder circuit and field programmable gate array-embedded DAQ modules were enclosed in an aluminum box with a thickness of 10 mm and located at the rear of the MR bore inside the MRI room. A 3-T human MRI system with a Larmor frequency of 123.7 MHz and inner bore diameter of 60 cm was used as the PET/MRI hybrid system. A custom-made radio frequency (RF) coil with an inner diameter of 25 cm was fabricated. The PET was positioned between gradient and the RF coils. PET performance was measured outside and inside the MRI scanner using echo planar imaging, spin echo, turbo spin echo, and gradient echo sequences. MRI performance was also evaluated with and without the PET insert. The stability of the newly developed PET insert was evaluated and simultaneous PET and MR images of a brain phantom were acquired. Results: No significant degradation of the PET performance caused by MR was observed when the PET was operated using various MR imaging sequences. The signal-to-noise ratio of MR images was slightly degraded due to the PET insert installed inside the MR bore while the homogeneity was maintained. The change of gain of the 256 GAPD/scintillator elements of a detector block was <3% for 60 min, and simultaneous PET and MR images of a brain phantom were successfully acquired. Conclusions: Experimental results indicate that a compact and lightweight PET insert for hybrid PET/MRI can be developed using GAPD arrays and charge signal transmission method proposed in this study without significant interference.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Laser-Based Remote Sensing of Explosives by a Differential Absorption and Scattering Method

A multifunctional IR parametric laser system is developed and tested for remote detection and identification of atmospheric gases, including explosive and chemically aggressive substances. Calculations and experimental studies of remote determination of the spectroscopic parameters of the best known explosive substances TNT, RDX, and PETN are carried out. The feasibility of high sensitivity detection (~1 ppm) of these substances with the aid of a multifunctional IR parametric light source by differential absorption and scattering is demonstrated.

42 ENGINEERING↗
DOE OSTI2023

Network-Wide Traffic Signal Control Using Bilinear System Modeling and Adaptive Optimization

This study proposes a new multi-input multi-output optimal bilinear signal control method in which a bilinear dynamic model approximation is used to capture the nonlinear dynamics of the urban traffic networks. With signal green time splits as the control input and traffic delay changes as the output for each intersections in the network, a bilinear system model was developed, which, on the basis of linear system modeling, takes interactions among traffic delays and signal timing splits into consideration. Based on the bilinear system modeling framework, we conducted two steps in each time interval to derive traffic control strategies: (1) we used the normalized least-squared algorithm to estimate system parameters; and (2) we solved an online optimization problem to obtain the updated traffic control inputs for the signal timing that minimizes future traffic delays. We evaluated the proposed method in a microscopic traffic simulation environment (VISSIM) with a 35-intersection network of Bellevue city in Washington. Two different traffic demand patterns: (1) normal traffic demands; and (2) time-varying traffic demands were simulated to compare the performance of different control strategies. Experimental results show that (1) the proposed bilinear system model can better describe traffic system dynamics than linear-model based methods, such as our previously developed linear-quadratic regulator control; and (2) the proposed method outperforms the state-of-the-art signal control strategies, namely the max-pressure and the self-organizing traffic light control methods. We have also shown that the proposed method is applicable to all other possible network layouts and signal controller phasing structures.

42 ENGINEERING↗
DOE OSTI2021

Development of a deep learning based automated data analysis for step-filter x-ray spectrometers in support of high-repetition rate short-pulse laser-driven acceleration experiments

We present a deep learning based framework for real-time analysis of a differential filter based x-ray spectrometer that is common on short-pulse laser experiments. The analysis framework was trained with a large repository of synthetic data to retrieve key experimental metrics, such as slope temperature. With traditional analysis methods, these quantities would have to be extracted from data using a time-intensive and manual analysis. Furthermore, this framework was developed for a specific diagnostic, but may be applicable to a wide variety of diagnostics common to laser experiments and thus will be especially crucial to the development of high-repetition rate (HRR) diagnostics for HRR laser systems that are coming online.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Understanding nucleic acid structural changes by comparing wide-angle x-ray scattering (WAXS) experiments to molecular dynamics simulations

Wide-angle x-ray scattering (WAXS) is emerging as a powerful tool for increasing the resolution of solution structure measurements of biomolecules. Compared to its better known complement, small angle x-ray scattering (SAXS), WAXS targets higher scattering angles and can enhance structural studies of molecules by accessing finer details of solution structures. Although the extension from SAXS to WAXS is easy to implement experimentally, the computational tools required to fully harness the power of WAXS are still under development. Currently, WAXS is employed to study structural changes and ligand binding in proteins; however, the methods are not as fully developed for nucleic acids. Here, we show how WAXS can qualitatively characterize nucleic acid structures as well as the small but significant structural changes driven by the addition of multivalent ions. We show the potential of WAXS to test all-atom molecular dynamics (MD) simulations and to provide insight into understanding how the trivalent ion cobalt(III) hexammine (CoHex) affects the structure of RNA and DNA helices. We find that MD simulations capture the RNA structural change that occurs due to addition of CoHex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Rational Design of Capacitive Pressure Sensors Based on Pyramidal Microstructures for Specialized Monitoring of Biosignals

Abstract There is an increasing demand for specialized pressure sensors in various applications. Previously, capacitive pressure sensors have been shown to have wide versatility in use, with a high degree of potential tuning possible through manipulating the geometry or material selection of the dielectric layer. However, in order to make sensors that are tunable and predictable, the design and fabrication method first needs to be developed. Presented here is an improved fabrication method to achieve tunable, consistent, and reproducible pressure sensors by using a pyramid microstructured dielectric layer along with a lamination layer. The as‐produced sensor performance is able to match predicted trends. Further, a simple model based on this system is developed and its efficacy is experimentally confirmed. Then, the model to predict a wide range of material and microstructure geometric properties prior to device fabrication is used to provide trends on sensor performance. Finally, it is demonstrated that the new method can be used to targetedly design a pressure sensor for a specific application—in vitro pulse sensing.

Ruth, Sara Rachel Arussy↗
DOE OSTI2017

Uncertainty quantification of fiber orientation distribution measurements for long-fiber-reinforced thermoplastic composites

We present a detailed methodology for experimental measurement of fiber orientation distribution (FOD) in injection-molded discontinuous fiber composites using the method of ellipses on 2D cross sections. Best practices to avoid biases occurring during surface preparation and optical imaging of carbon-fiber-reinforced thermoplastics are discussed. A marker-based watershed transform routine for efficient image segmentation and the separation of touching fiber ellipses is developed. The sensitivity of the averaged orientation tensor to the image sample size is studied for the case of long-fiber thermoplastics. A Mori-Tanaka implementation of the Eshelby model is then employed to quantify the sensitivity of elastic stiffness predictions to biases in the FOD measurements.

fiber orientation distribution measurement↗
DOE OSTI2019

Characterization and Modeling of Hot Deformation Behavior of a Copper-Bearing High-Strength Low-Carbon Steel Microalloyed with Nb

This study investigates hot deformation behavior of a newly developed Cu-bearing high-strength low-carbon steel microalloyed with Nb (Nb-HSLC). A computational method based on experimental data was employed to design the chemical composition of the alloy. Compression tests were carried out in the temperature range of 850-1100 °C as well as strain rates of 0.001-10 s{sup −1} using BAHR Dil 805 A/D thermo-analyzer equipment. The Arrhenius-type constitutive equations were used to model the hot working behavior of the designed steel. Effects of friction and temperature rise during deformation were corrected to obtain the actual stresses. The results showed that the peak flow stress was increased with increasing Zener–Hollomon parameter. The obtained flow curves at strain rates lower than 0.1 s{sup −1} and temperatures above 950 °C represented the typical dynamic recrystallization (DRX) behavior, while the flow curves at temperatures lower than 950 °C at all strain rates were associated with continuous strain hardening. This feature is in good agreement with the precipitation temperature range of Nb(C, N) particles, i.e., 800-1000 °C. Moreover, the flow curves showed the serrations during hot deformation at strain rates of 0.001 and 0.01 s{sup −1}, indicating that the dynamic strain aging (DSA) phenomenon occurred at low strain rates. The best fit between “peak stress” and “deformation conditions” was obtained by a hyperbolic sine-type equation (R{sup 2} = 0.993). Therefore, the average activation energy was determined as 348 kJ mol{sup −1}. The agreement between the achieved model and experimental flow data was verified using the results of additional tests at a strain rate of 5 s{sup −1}. The maximum difference between the measured and predicted “peak stresses” was calculated as 5 Mpa.

36 MATERIALS SCIENCE↗