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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

TU-FG-209-09: Mathematical Estimation and Experimental Measurement of Patient Free-In-Air Skin Entrance Exposure During a Panoramic Dental X-Ray Procedure

Purpose: To develop a simple mathematical model for estimating the patient free-in-air skin entrance exposure (SEE) during a panoramic dental x-ray that does not require the use of a head phantom. This eliminates issues associated with phantom centering and the mounting of a detector on the phantom for routine QC testing. Methods: We used a Sirona Orthophos XG panoramic radiographic unit and a Radcal Accu-Gold system for this study. A solid state detector was attached over the slit of the Orthophos’ sensor with the help of a custom-built jig. A single measurement of the free-in-air exposure at this position was taken over a full panoramic scan. A mathematical model for estimating the SEE was developed based upon this measurement, the system geometry, x-ray field beam width, and x-ray sweep angle. To validate the model, patient geometry was simulated by a 16 cm diameter PMMA CTDI phantom centered at the machine’s isocenter. Measurements taken on the phantom’s surface were made using a solid state detector with lead backing, an ion chamber, and the ion chamber with the phantom wrapped in lead to mitigate backscatter. Measurements were taken near the start position of the tube and at 90 degrees from the start position. Results: Using the solid state detector, the average SEE was 23.5+/−0.02 mR and 55.5+/−0.08 mR at 64 kVp and 73 kVp, respectively. With the lead-wrapping, the measurements from the ion chamber matched those of the solid state detector to within 0.1%. Preliminary results gave the difference between the mathematical model and the phantom measurements to be approximately 5% at both kVps. Conclusion: Reasonable estimates of patient SEE for panoramic dental radiography can be made using a simple mathematical model without the need for a head phantom.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Physiological fidelity or model parsimony? The relative performance of reverse-toxicokinetic modeling approaches

Physiologically-based toxicokinetic (PBTK) models are often developed to facilitate in vitro to in vivo extrapolation (IVIVE) using a top-down, compartmental approach, favoring architectural simplicity over physiological fidelity despite the lack of general guidelines relating model design to dynamical predictions. Here we explore the impact of design choice (high vs. low fidelity) on chemical distribution throughout an animal’s organ system. Results We contrast transient dynamics and steady states of three previously proposed PBTK models of varying complexity in response to chemical exposure. The steady states for each model were determined analytically to predict exposure conditions from tissue measurements. Steady state whole-body concentrations differ between models, despite identical environmental conditions, which originates from varying levels of physiological fidelity captured by the models. These differences affect the relative predictive accuracy of the inverted models used in exposure reconstruction to link effects-based exposure data with whole-organism response thresholds obtained from in vitro assay measurements. Conclusions Our results demonstrate how disregarding physiological fideltiy in favor of simpler models affects the internal dynamics and steady state estimates for chemical accumulation within tissues, which, in turn, poses significant challenges for the exposure reconstruction efforts that underlie many IVIVE methods. Developing standardized systems-level models for ecological organisms would not only ensure predictive consistency among future modeling studies, but also ensure pragmatic extrapolation of in vivo effects from in vitro data or modeling exposure-response relationships.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

TRANSP-based closed-loop simulations of current profile optimal regulation in NSTX-Upgrade

Active control of the toroidal current density profile is critical for the upgraded National Spherical Torus eXperiment device (NSTX-U) to maintain operation at the desired high-performance, MHD-stable, plasma regime. Initial efforts towards current density profile control have led to the development of a control-oriented, physics-based, plasma-response model, which combines the magnetic diffusion equation with empirical correlations for the kinetic profiles and the non-inductive current sources. The developed control-oriented model has been successfully tailored to the NSTX-U geometry and actuators. Moreover, a series of efforts have been made towards the design of model-based controllers, including a linear-quadratic-integral optimal control strategy that can regulate the current density profile around a prescribed target profile while rejecting disturbances. In this work, the tracking performance of the proposed current-profile optimal controller is tested in numerical simulations based on the physics-oriented code TRANSP. Furthermore, these high-fidelity closed-loop simulations, which are a critical step before experimental implementation and testing, are enabled by a flexible framework recently developed to perform feedback control design and simulation in TRANSP.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2010

Analysis of char-slag interaction and near-wall particle segregation in entrained-flow gasification of coal

The fate of carbon particles during entrained-flow gasification of coal in the slagging regime is analyzed. More specifically, the study addresses the relevance of segregation of carbon particles in a near-wall region of the gasifier to coal conversion. Segregation of carbon particles is analyzed considering the effects of turbulence- and swirl-promoted particle migration toward the wall, interaction of the impinging particles with the wall ash layer, coverage of the slag layer by refractory carbon particles, accumulation of carbon particles in a dense-dispersed phase near the wall of the gasifier. Operating conditions of the gasifier and slag properties may be combined so as to give rise to a variety of conversion regimes characterized by distinctively different patterns of carbon particles segregation. A simple 1D model of an entrained-flow gasifier has been developed based on the conceptual framework of carbon particle segregation. The model aims at providing a general assessment of the impact of the different patterns of carbon particle segregation on the course and extent of carbon gasification. A sensitivity analysis with reference to selected model parameters is performed to identify key processes controlling carbon segregation and their impact on the gasifier performance. (author)

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2010

Temperature Dependent Constitutive Modeling for Magnesium Alloy Sheet

Magnesium alloys have been increasingly used in automotive and electronic industries because of their excellent strength to weight ratio and EMI shielding properties. However, magnesium alloys have low formability at room temperature due to their unique mechanical behavior (twinning and untwining), prompting for forming at an elevated temperature. In this study, a temperature dependent constitutive model for magnesium alloy (AZ31B) sheet is developed. A hardening law based on non linear kinematic hardening model is used to consider Bauschinger effect properly. Material parameters are determined from a series of uni-axial cyclic experiments (T-C-T or C-T-C) with the temperature ranging 150-250 deg. C. The influence of temperature on the constitutive equation is introduced by the material parameters assumed to be functions of temperature. Fitting process of the assumed model to measured data is presented and the results are compared.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Using High-Fidelity Radiation Transport Methods to Supplement the Diffusion Approximation at Material Interfaces

Today, many radiation-hydrodynamics simulations use methods that combine hydrodynamics and radiation diffusion algorithms. The diffusion model has been used because it provides faster calculations for the radiation scalar flux than the full radiation transport model. However, it is well-known that diffusion cannot resolve “transport effects” at material interfaces. This could cause erroneous predictions when coupling the radiation results with a material hydrodynamics calculation. In this work, the “transport effects” are thoroughly characterized using IMC and SN transport methods. Based on the information obtained from this study, new models based on diffusion that can capture these effects are developed. These models are subsequently compared with the full radiation transport model. It is hoped that the new models can be used to provide improved predictions in rad-hydro simulations, such as in ICF capsule implosions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Staghorn: An Automated Large-Scale Distributed System Analysis Platform

Conducting experiments on large-scale distributed computing systems is becoming significantly easier with the assistance of emulation. Researchers can now create a model of a distributed computing environment and then generate a virtual, laboratory copy of the entire system composed of potentially thousands of virtual machines, switches, and software. The use of real software, running at clock rate in full virtual machines, allows experiments to produce meaningful results without necessitating a full understanding of all model components. However, the ability to inspect and modify elements within these models is bound by the limitation that such modifications must compete with the model, either running in or alongside it. This inhibits entire classes of analyses from being conducted upon these models. We developed a mechanism to snapshot an entire emulation-based model as it is running. This allows us to \freeze time" and subsequently fork execution, replay execution, modify arbitrary parts of the model, or deeply explore the model. This snapshot includes capturing packets in transit and other input/output state along with the running virtual machines. We were able to build this system in Linux using Open vSwitch and Kernel Virtual Machines on top of Sandia's emulation platform Firewheel. This primitive opens the door to numerous subsequent analyses on models, including state space exploration, debugging distributed systems, performance optimizations, improved training environments, and improved experiment repeatability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Expediting model-based optoacoustic reconstructions with tomographic symmetries

Purpose: Image quantification in optoacoustic tomography implies the use of accurate forward models of excitation, propagation, and detection of optoacoustic signals while inversions with high spatial resolution usually involve very large matrices, leading to unreasonably long computation times. The development of fast and memory efficient model-based approaches represents then an important challenge to advance on the quantitative and dynamic imaging capabilities of tomographic optoacoustic imaging. Methods: Herein, a method for simplification and acceleration of model-based inversions, relying on inherent symmetries present in common tomographic acquisition geometries, has been introduced. The method is showcased for the case of cylindrical symmetries by using polar image discretization of the time-domain optoacoustic forward model combined with efficient storage and inversion strategies. Results: The suggested methodology is shown to render fast and accurate model-based inversions in both numerical simulations andpost mortem small animal experiments. In case of a full-view detection scheme, the memory requirements are reduced by one order of magnitude while high-resolution reconstructions are achieved at video rate. Conclusions: By considering the rotational symmetry present in many tomographic optoacoustic imaging systems, the proposed methodology allows exploiting the advantages of model-based algorithms with feasible computational requirements and fast reconstruction times, so that its convenience and general applicability in optoacoustic imaging systems with tomographic symmetries is anticipated.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2012

Modeling Species Inhibition and Competitive Adsorption in Urea-SCR Catalysts

Although the urea-SCR technology exhibits high NOx reduction efficiency over a wide range of temperatures among the lean NOx reduction technologies, further improvement in low-temperature performance is required to meet the future emission standards and to lower the system cost. In order to improve the catalyst technologies and optimize the system performance, it is critical to understand the reaction mechanisms and catalyst behaviors with respect to operating conditions. Urea-SCR catalysts exhibit poor NOx reduction performance at low temperature operating conditions (T < 150 C). We postulate that the poor performance is either due to NH3 storage inhibition by species like hydrocarbons or due to competitive adsorption between NH3 and other adsorbates such as H2O and hydrocarbons in the exhaust stream. In this paper we attempt to develop one-dimensional models to characterize inhibition and competitive adsorption in Fe-zeolite based urea-SCR catalysts based on bench reactor experiments. We further use the competitive adsorption (CA) model to develop a standard SCR model based on previously identified kinetics. Simulation results indicate that the CA model predicts catalyst outlet NO and NH3 concentrations with minimal root mean square error.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Simulations of a stretching bar using a plasticity model from the shear transformation zone theory

An Eulerian simulation is developed to study an elastoplastic model of amorphous materials that is based upon the shear transformation zone theory developed by Langer and coworkers. In this theory, plastic deformation is controlled by an effective temperature that measures the amount of configurational disorder in the material. The simulation is used to model ductile fracture in a stretching bar that initially contains a small notch, and the effects of many of the model parameters are examined. The simulation tracks the shape of the bar using the level set method. Within the bar, a finite difference discretization is employed that makes use of the essentially non-oscillatory (ENO) scheme. The system of equations is moderately stiff due to the presence of large elastic constants, and one of the key numerical challenges is to accurately track the level set and construct extrapolated field values for use in boundary conditions. A new approach to field extrapolation is discussed that is second order accurate and requires a constant amount of work per gridpoint.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations

We present here a massively parallel implementation of the recently developed CPS(D-3) excitation energy model that is based on cluster perturbation theory. The new algorithm extends the one developed in Baudin et al. [J. Chem. Phys., 150, 134110 (2019)] to leverage multiple nodes and utilize graphical processing units for the acceleration of heavy tensor contractions. Furthermore, we show that the extended algorithm scales efficiently with increasing amounts of computational resources and that the developed code enables CPS(D-3) excitation energy calculations on large molecular systems with a low time-to-solution. More specifically, calculations on systems with over 100 atoms and 1000 basis functions are possible in a few hours of wall clock time. This establishes CPS(D-3) excitation energies as a computationally efficient alternative to those obtained from the coupled-cluster singles and doubles model.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2018

Investigation of a model based reconstruction technique for neutron tomography at the PULSTAR reactor

Herein, a model based neutron computed tomography (CT) reconstruction technique is developed and implemented to improve the spatial resolution of the reconstructed images. The spatial resolution of a scintillator and a charge-coupled device (CCD) based digital neutron imaging system is quantified and used as the system response function in the iterative reconstruction process. The response function is included in the forward projection model to provide better estimation of the actual projection, thus improving the spatial resolution of the reconstructed images. Experiments were performed at the neutron imaging facility of the PULSTAR research reactor to corroborate the performance of the developed algorithm with a 50 μm and 250 μa m 6 LiF:ZnS thick scintillator. The reconstruction results of the model based technique have shown an improvement of nearly 40% in achievable spatial resolution as compared to the standard filtered back projection (FBP) technique.

47 OTHER INSTRUMENTATION↗
DOE OSTI2012

Uranium Neutron Coincidence Collar Model Utilizing 3 He

The Department of Energy Office of Nuclear Safeguards (NA-241) is supporting the project 'Coincidence Counting With Boron-Based Alternative Neutron Detection Technology' at Pacific Northwest National Laboratory (PNNL) for development of an alternative neutron coincidence counter. The goal of this project is to design, build and demonstrate a boron-lined proportional tube based alternative system in a configuration typically used for 3 He-based coincidence counter applications. The specific application selected for boron-lined tube replacement in this project was one of the Uranium Neutron Coincidence Collar (UNCL) designs. This report, providing results for model development of a UNCL, is a deliverable under Task 2 of the project. The current UNCL instruments utilize 3 He tubes. As the first step in developing and optimizing a boron-lined proportional counter based version of the UNCL, models of eight different 3 He-based UNCL detectors currently in use were developed and evaluated. A comparison was made between the simulated results and measured efficiencies for those systems with values reported in the literature. The reported experimental measurements for efficiencies and die-away times agree to within 10%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Fuel Performance Modeling Plan to Support the Advance Gas Reactor Program

This report documents the current status of the fuel performance modeling initiative to support the Advanced Gas Reactor (AGR) Fuel Development and Qualification Program in the development of tristructural-isotropic-coated fuel particles. It includes a brief summary of the codes that have been developed to support tristructural isotropic modeling along with a summary of the behavior of fuel particles during irradiation and the modeling used to capture these effects. In addition, this report identifies further modeling and material property needs for further development based on experience from previously performed AGR experiments. In general, the remaining activities to support fuel performance modeling for the AGR program include continued AGR experiment support for AGR-3/4 and AGR-5/6/7 as well as modeling improvements identified throughout the course of the program. These modeling improvements can be summarized as thermomechanical particle behavior and fission product transport. Additional modeling needs may be identified while processing the data collected during the AGR post-irradiation examination campaign and may lead to further improvements that are not included in this report.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

DEVELOPMENT OF A HYBRID LAGRANGIAN-EULERIAN MODEL TO DESCRIBE SPARK-IGNITION PROCESSES AT ENGINE-LIKE TURBULENT FLOW CONDITIONS

With the engine technology moving towards more challenging (highly dilute and boosted) operation, spark-ignition processes play a key role in determining flame propagation and completeness of the combustion process. On the computational side, there is plenty of spark-ignition models available in literature and validated under conventional, stoichiometric SI operation. Nevertheless, these models need to be expanded and developed on more physical grounds since at challenging operation they are not truly predictive. This paper reports on the development of a dedicated model for the spark-ignition event at non-quiescent, engine-like conditions, performed in the commercial CFD code CONVERGE. The developed methodology leverages previous findings that have expanded the use and improved the accuracy of Eulerian-type energy deposition models. In this work, the Eulerian energy deposition is coupled at every computational time-step with a Lagrangian-type evolution of the spark channel. Typical features such as spark channel elongation, stretch, attachment to the electrodes are properly described to deliver realistic energy deposition along the channel during the entire ignition process. The numerical results are validated against schlieren images from an optical constant volume chamber and show the improvement in the simulation of the spark channel during the entire ignition event, with respect to the most commonly used energy deposition approach. Further development pathways are discussed to provide more physics-based features from the developed ignition model in the future.

Scarcelli, Riccardo↗
DOE OSTI2016

A Multi-Compartment Hybrid Computational Model Predicts Key Roles for Dendritic Cells in Tuberculosis Infection

Tuberculosis (TB) is a world-wide health problem with approximately 2 billion people infected with Mycobacterium tuberculosis (Mtb, the causative bacterium of TB). The pathologic hallmark of Mtb infection in humans and Non-Human Primates (NHPs) is the formation of spherical structures, primarily in lungs, called granulomas. Infection occurs after inhalation of bacteria into lungs, where resident antigen-presenting cells (APCs), take up bacteria and initiate the immune response to Mtb infection. APCs traffic from the site of infection (lung) to lung-draining lymph nodes (LNs) where they prime T cells to recognize Mtb. These T cells, circulating back through blood, migrate back to lungs to perform their immune effector functions. We have previously developed a hybrid agent-based model (ABM, labeled GranSim) describing in silico immune cell, bacterial (Mtb) and molecular behaviors during tuberculosis infection and recently linked that model to operate across three physiological compartments: lung (infection site where granulomas form), lung draining lymph node (LN, site of generation of adaptive immunity) and blood (a measurable compartment). Granuloma formation and function is captured by a spatio-temporal model (i.e., ABM), while LN and blood compartments represent temporal dynamics of the whole body in response to infection and are captured with ordinary differential equations (ODEs). In order to have a more mechanistic representation of APC trafficking from the lung to the lymph node, and to better capture antigen presentation in a draining LN, this current study incorporates the role of dendritic cells (DCs) in a computational fashion into GranSim.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Validation of Power Distribution Models using Load Flow Analysis in an ADMS Environment

Electric utilities are facing the need for better monitoring, analysis, and control of their distribution systems. An accurate mathematical model is a key to both the development of cutting-edge, scalable model-based algorithms and the assessment of emerging technologies such as distributed energy resources (DER) for grid planning and operation. However, the constantly evolving nature of power distribution systems poses challenges to maintaining accurate models. In this paper, we propose a novel load flow based approach to validate power distribution models. Networked equipment models described according to the Common Information Model (CIM) standard and a measurement model are used to formulate the distribution load flow problem. First, a system admittance matrix (Ybus) is derived from device-level CIM parameters. Next, the operational parameters (dynamic Ybus and nodal injections) are extracted from the measurement model using sensor configuration and equipment state. An iterative power flow method is then used to compute nodal voltages and branch flows that are compared against the measurement data to find any inconsistencies in the networked equipment model. This approach is implemented within GridAPPS-D, an open-source standards-based platform for advanced distribution management system (ADMS) application development, and demonstrated on the IEEE 13-bus, 123-bus, and 8500-node test feeders.

Common information model, model validation, power ↗
DOE OSTI2014

Modeling the Virtual Machine Launching Overhead under Fermicloud

FermiCloud is a private cloud developed by the Fermi National Accelerator Laboratory for scientific workflows. The Cloud Bursting module of the FermiCloud enables the FermiCloud, when more computational resources are needed, to automatically launch virtual machines to available resources such as public clouds. One of the main challenges in developing the cloud bursting module is to decide when and where to launch a VM so that all resources are most effectively and efficiently utilized and the system performance is optimized. However, based on FermiCloud’s system operational data, the VM launching overhead is not a constant. It varies with physical resource (CPU, memory, I/O device) utilization at the time when a VM is launched. Hence, to make judicious decisions as to when and where a VM should be launched, a VM launch overhead reference model is needed. The paper is to develop a VM launch overhead reference model based on operational data we have obtained on FermiCloud and uses the reference model to guide the cloud bursting process.

Garzoglio, Gabriele↗