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At least 937 records · Page 52

A nonlinear data-driven reduced order model for computational homogenization with physics/pattern-guided sampling

Developing an accurate nonlinear reduced order model from simulation data has been an outstanding research topic for many years. For many physical systems, data collection is very expensive and the optimal data distribution is not known in advance. Thus, maximizing the information gain remains a grand challenge. In a recent paper, Bhattacharjee and Matouš (2016) proposed a manifold-based nonlinear reduced order model for multiscale problems in mechanics of materials. Expanding this work here, we develop a novel sampling strategy based on the physics/pattern-guided data distribution. Our adaptive sampling strategy relies on enrichment of sub-manifolds based on the principal stretches and rotational sensitivity analysis. This novel sampling strategy substantially decreases the number of snapshots needed for accurate reduced order model construction (i.e., ~5 x reduction of snapshots over Bhattacharjee and Matouš (2016)). Moreover, we build the nonlinear manifold using the displacement rather than deformation gradient data. We provide rigorous verification and error assessment. We demonstrate both localization and homogenization of the multiscale solution on a large particulate composite unit cell.

97 MATHEMATICS AND COMPUTING↗

Conical-Domain Model for Estimating GPS Ionospheric Delays

The conical-domain model is a computational model, now undergoing development, for estimating ionospheric delays of Global Positioning System (GPS) signals. Relative to the standard ionospheric delay model described below, the conical-domain model offers improved accuracy. In the absence of selective availability, the ionosphere is the largest source of error for single-frequency users of GPS. Because ionospheric signal delays contribute to errors in GPS position and time measurements, satellite-based augmentation systems (SBASs) have been designed to estimate these delays and broadcast corrections. Several national and international SBASs are currently in various stages of development to enhance the integrity and accuracy of GPS measurements for airline navigation. In the Wide Area Augmentation System (WAAS) of the United States, slant ionospheric delay errors and confidence bounds are derived from estimates of vertical ionospheric delay modeled on a grid at regularly spaced intervals of latitude and longitude. The estimate of vertical delay at each ionospheric grid point (IGP) is calculated from a planar fit of neighboring slant delay measurements, projected to vertical using a standard, thin-shell model of the ionosphere. Interpolation on the WAAS grid enables estimation of the vertical delay at the ionospheric pierce point (IPP) corresponding to any arbitrary measurement of a user. (The IPP of a given user s measurement is the point where the GPS signal ray path intersects a reference ionospheric height.) The product of the interpolated value and the user s thin-shell obliquity factor provides an estimate of the user s ionospheric slant delay. Two types of error that restrict the accuracy of the thin-shell model are absent in the conical domain model: (1) error due to the implicit assumption that the electron density is independent of the azimuthal angle at the IPP and (2) error arising from the slant-to-vertical conversion. At low latitudes or at mid-latitudes under disturbed conditions, the accuracy of SBAS systems based upon the thin-shell model suffers due to the presence of complex ionospheric structure, high delay values, and large electron density gradients. Interpolation on the vertical delay grid serves as an additional source of delay error. The conical-domain model permits direct computation of the user s slant delay estimate without the intervening use of a vertical delay grid. The key is to restrict each fit of GPS measurements to a spatial domain encompassing signals from only one satellite. The conical domain model is so named because each fit involves a group of GPS receivers that all receive signals from the same GPS satellite (see figure); the receiver and satellite positions define a cone, the satellite position being the vertex. A user within a given cone evaluates the delay to the satellite directly, using (1) the IPP coordinates of the line of sight to the satellite and (2) broadcast fit parameters associated with the cone. The conical-domain model partly resembles the thin-shell model in that both models reduce an inherently four-dimensional problem to two dimensions. However, unlike the thin-shell model, the conical domain model does not involve any potentially erroneous simplifying assumptions about the structure of the ionosphere. In the conical domain model, the initially four-dimensional problem becomes truly two-dimensional in the sense that once a satellite location has been specified, any signal path emanating from a satellite can be identified by only two coordinates; for example, the IPP coordinates. As a consequence, a user s slant-delay estimate converges to the correct value in the limit that the receivers converge to the user s location (or, equivalently, in the limit that the measurement IPPs converge to the user s IPP).

Sparks, Lawrence↗

Mathematical modeling and computer simulation of isoelectric focusing with electrochemically defined ampholytes

A mathematical model of isoelectric focusing at the steady state has been developed for an M-component system of electrochemically defined ampholytes. The model is formulated from fundamental principles describing the components' chemical equilibria, mass transfer resulting from diffusion and electromigration, and electroneutrality. The model consists of ordinary differential equations coupled with a system of algebraic equations. The model is implemented on a digital computer using FORTRAN-based simulation software. Computer simulation data are presented for several two-component systems showing the effects of varying the isoelectric points and dissociation constants of the constituents.

Palusinski, O. A.↗

Robust Solution Verification Experiments on Nonuniform Meshes

The activities of verification, validation, and uncertainty quantification (VVUQ) provide a comprehensive means to assess the credibility of computational models. Within VVUQ, solution verification assesses numerical errors and evaluates whether the simulation is sufficiently accurate for its intended applications. As computational modeling gains traction in the development of complex, high-consequence systems, the need for robust solution verification intensifies, particularly because experimental data for these systems are often limited. This work examines improvements in the robustness of Richardson extrapolation (RE), a method commonly used in solution verification to study the discretization error of computational models using a power law. Nonuniform mesh refinement is discussed alongside other pollutants that affect the robustness of the power law model. Maximum likelihood estimation (MLE) is proposed as a robust strategy to address the uncertainty generated by nonuniform mesh refinement. An exploratory computational fluid dynamics (CFD) study of a 2D planar Poiseuille flow is conducted to determine if nonuniform mesh noise can be modeled with this MLE approach for more robust RE.

Weinmeister, Justin [ORNL] (ORCID:0000000160090237↗

Design and Testing of a Liquid Nitrous Oxide and Ethanol Fueled Rocket Engine

A small-scale, bi-propellant, liquid fueled rocket engine and supporting test infrastructure were designed and constructed at the Energetic Materials Research and Testing Center (EMRTC). This facility was used to evaluate liquid nitrous oxide and ethanol as potential rocket propellants. Thrust and pressure measurements along with high-speed digital imaging of the rocket exhaust plume were made. This experimental data was used for validation of a computational model developed of the rocket engine tested. The developed computational model was utilized to analyze rocket engine performance across a range of operating pressures, fuel-oxidizer mixture ratios, and outlet nozzle configurations. A comparative study of the modeling of a liquid rocket engine was performed using NASA CEA and Cantera, an opensource equilibrium code capable of being interfaced with MATLAB. One goal of this modeling was to demonstrate the ability of Cantera to accurately model the basic chemical equilibrium, thermodynamics, and transport properties for varied fuel and oxidizer operating conditions. Once validated for basic equilibrium, an expanded MATLAB code, referencing Cantera, was advanced beyond CEAs capabilities to predict rocket engine performance as a function of supplied propellant flow rate and rocket engine nozzle dimensions. Cantera was found to comparable favorably to CEA for making equilibrium calculations, supporting its use as an alternative to CEA. The developed rocket engine performs as predicted, demonstrating the developedMATLAB rocket engine model was successful in predicting real world rocket engine performance. Finally, nitrous oxide and ethanol were shown to perform well as rocket propellants, with specific impulses experimentally recorded in the range of 250 to 260 seconds.

33 ADVANCED PROPULSION SYSTEMS↗

Turbulent flow in a 180 deg bend: Modeling and computations

A low Reynolds number k-epsilon turbulence model was presented which yields accurate predictions of the kinetic energy near the wall. The model is validated with the experimental channel flow data of Kreplin and Eckelmann. The predictions are also compared with earlier results from direct simulation of turbulent channel flow. The model is especially useful for internal flows where the inflow boundary condition of epsilon is not easily prescribed. The model partly derives from some observations based on earlier direct simulation results of near-wall turbulence. The low Reynolds number turbulence model together with an existing curvature correction appropriate to spinning cylinder flows was used to simulate the flow in a U-bend with the same radius of curvature as the Space Shuttle Main Engine (SSME) Turn-Around Duct (TAD). The present computations indicate a space varying curvature correction parameter as opposed to a constant parameter as used in the spinning cylinder flows. Comparison with limited available experimental data is made. The comparison is favorable, but detailed experimental data is needed to further improve the curvature model.

Kaul, Upender K.↗

Animated computer graphics models of space and earth sciences data generated via the massively parallel processor

The capability was developed of rapidly producing visual representations of large, complex, multi-dimensional space and earth sciences data sets via the implementation of computer graphics modeling techniques on the Massively Parallel Processor (MPP) by employing techniques recently developed for typically non-scientific applications. Such capabilities can provide a new and valuable tool for the understanding of complex scientific data, and a new application of parallel computing via the MPP. A prototype system with such capabilities was developed and integrated into the National Space Science Data Center's (NSSDC) Pilot Climate Data System (PCDS) data-independent environment for computer graphics data display to provide easy access to users. While developing these capabilities, several problems had to be solved independently of the actual use of the MPP, all of which are outlined.

Treinish, Lloyd A.↗

Integration of Landsat data into the Saginaw River Basin geographic information system

One of the objectives of the Saginaw River Basin study is related to the development of a computer model to predict flood damages. The computer model is to be operational in June 1985. In order to achieve this objective, the input of land-use data into a data base consisting of 198,000 grid cells will be required. A planning technique using Spatial Analysis Methodology (SAM) was developed by the Corps of Engineers Hydrologic Engineering Center (HEC) to systematically handle these data. The HEC-SAM system uses the spatially oriented map data in a series of data management and analysis software programs for input to the Corps hydrologic and environmental models. Attention is given to data base development, Landsat digital data, the placement of the Landsat data into the grid cell data base, and the development of the land cover classification. The Landsat-2 MSS scene covering 85 percent of the Saginaw River Basin was geometrically corrected to a UTM coordinate system.

Mckim, H. L.↗

Flow Analysis of the Cleveland Clinic Centrifugal Pump

An implantable ventricular assist rotordynamic blood pump is being developed by the Cleveland Clinic Foundation in cooperation with the NASA Lewis Research Center. At the nominal design condition, the pump provides blood flow at the rate of 5 liters per minute at a pressure rise of 100 mm of mercury and a rotative speed of 3000 RPM. Bench testing of the centrifugal pump in a water/glycerin mixture has provided flow and pressure data at several rotative speeds. A one-dimensional empirical based pump flow analysis computer code developed at NASA Lewis Research Center has been used in the design process to simulate the flow in the primary centrifugal pump stage. The computer model was used to size key impeller and volute geometric parameters that influence pressure rise and flow. Input requirements to the computer model include a simple representation of the pump geometry. The model estimates the flow conditions at the design and at off-design operating conditions at the impeller leading and trailing edges and the volute inlet and exit. The output from the computer model is compared to flow and pressure data obtained from bench testing.

Veres, Joseph P.↗

Computational micromechanics model based failure criteria for chopped carbon fiber sheet molding compound composites

Chopped carbon fiber sheet molding compound has a great potential in lightweight automotive, marine, and aerospace applications. One of the most challenging tasks is to predict the failure strength of the material due to its anisotropy and heterogeneity, as well as complex stress states in real-world working conditions. In this work, a novel constitutive model of carbon fiber chip is proposed to capture the pre- and post-failure behaviors under different loading modes. On this basis, we propose a new computational micromechanics model, which is calibrated and validated by uniaxial tensile, compressive, and in-plane shear experiments. Furthermore, a set of microstructures representative volume element (RVE) models under complex loading conditions are reconstructed to understand the relationship between the microstructure characteristics and the failure envelopes. Finally, several modified versions of classical failure criteria are proposed for anisotropic materials with consideration of the fiber orientation tensor. The modified Tsai-Wu failure criterion, which shows the best accuracy among all failure criteria, is highlighted in the comparative study.

36 MATERIALS SCIENCE↗

Graphical User Interface (GUI) Implementation for Agent-Based Microbial Radiobiology Model

Sending human life past the Low Earth Orbit (LEO) to explore the Moon and Mars will be challenging. The Earth’s magnetic field naturally protects life from deep-space particle radiation such as Galactic Cosmic Rays (GCR) and Solar Particle Events (SPE); these will pose health risks to humans in deep space. Research has been done to investigate these effects, like BioSentinel, the first biological CubeSat to fly beyond the LEO, designed to culture yeast in a microfluidic device and record optical measurements of growth and metabolism. However, experiments can only report cell damage as bulk growth curves, while deep-space radiation causes damage that is heterogeneous among individual cells. AMMPER is an open-source, agent-based, computational model coded in Python to simulate the effects of deep-space radiation on individual yeast cells (Saccharomyces cerevisiae) to facilitate interpretation of biological radiation experiments. Version 1.0 of the code ran in a command line interface (CLI), limiting use to those familiar with modularization, object-oriented programming, and computational models. Here we present a graphical user interface (GUI) for AMMPER to increase its accessibility. GUI development included converting input points and UI files, designing an application and logo, and expanding program packages. Additionally, we added optical assistance that corresponded with simulation parameters, which included simulation type, cell type, ROS model, and radiation dosage, as well as customizable display and file exportation features. Following a pilot testing period, its structure was updated further to enhance abilities, adding increased runs, video visualization, data plotting, and an educational/tutorial component. Future work will include creating a bit installer and runtime environment for AMMPER. Ultimately, the creation of the GUI has two main goals: to facilitate the integration of computational models into the work of researchers in microbial radiobiology, and to act as an interactive and visual resource for space biology education.

yeast↗

Development of a second order closure model for computation of turbulent diffusion flames

A typical eddy box model for the second-order closure of turbulent, multispecies, reacting flows developed. The model structure was quite general and was valid for an arbitrary number of species. For the case of a reaction involving three species, the nine model parameters were determined from equations for nine independent first- and second-order correlations. The model enabled calculation of any higher-order correlation involving mass fractions, temperatures, and reaction rates in terms of first- and second-order correlations. Model predictions for the reaction rate were in very good agreement with exact solutions of the reaction rate equations for a number of assumed flow distributions.

Varma, A. K.↗

Numerical simulation of dynamics of brushless dc motors for aerospace and other applications. Volume 2: User's guide to computer EMA model

A description and user's guide of the computer program developed to simulate the dynamics of an electromechanical actuator for aerospace applications are presented. The effects of the stator phase currents on the permanent magnets of the rotor are examined. The voltage and current waveforms present in the power conditioner network during the motoring, regenerative braking, and plugging modes of operation are presented and discussed.

Demerdash, N. A. O.↗

Adoption of High Performance Computational (HPC) Modeling Software for Widespread Use in the Manufacture of Welded Structures

This report summarizes the final product developed for the US DOE Small Business Innovation Research (SBIR) Phase II grant made to Engineering Mechanics Corporation of Columbus (Emc 2 ) between April 16, 2014 and August 31, 2016 titled ‘Adoption of High Performance Computational (HPC) Modeling Software for Widespread Use in the Manufacture of Welded Structures’. Many US companies have moved fabrication and production facilities off shore because of cheaper labor costs. A key aspect in bringing these jobs back to the US is the use of technology to render US-made fabrications more cost-efficient overall with higher quality. One significant advantage that has emerged in the US over the last two decades is the use of virtual design for fabrication of small and large structures in weld fabrication industries. Industries that use virtual design and analysis tools have reduced material part size, developed environmentally-friendly fabrication processes, improved product quality and performance, and reduced manufacturing costs. Indeed, Caterpillar Inc. (CAT), one of the partners in this effort, continues to have a large fabrication presence in the US because of the use of weld fabrication modeling to optimize fabrications by controlling weld residual stresses and distortions and improving fatigue, corrosion, and fracture performance. This report describes Emc 2 ’s DOE SBIR Phase II final results to extend an existing, state-of-the-art software code, Virtual Fabrication Technology (VFT®), currently used to design and model large welded structures prior to fabrication - to a broader range of products with widespread applications for small and medium-sized enterprises (SMEs). VFT® helps control distortion, can minimize and/or control residual stresses, control welding microstructure, and pre-determine welding parameters such as weld-sequencing, pre-bending, thermal-tensioning, etc. VFT® uses material properties, consumable properties, etc. as inputs. Through VFT®, manufacturing companies can avoid costly design changes after fabrication. This leads to the concept of joint design/fabrication where these important disciplines are intimately linked to minimize fabrication costs. Finally service performance (such as fatigue, corrosion, and fracture/damage) can be improved using this product. Emc 2 ’s DOE SBIR Phase II effort successfully adapted VFT® to perform efficiently in an HPC environment independent of commercial software on a platform to permit easy and cost effective access to the code. This provides the key for SMEs to access this sophisticated and proven methodology that is quick, accurate, cost effective and available “on-demand” to address weld-simulation and fabrication problems prior to manufacture. In addition, other organizations, such as Government agencies and large companies, may have a need for spot use of such a tool. The open source code, WARP3D, a high performance finite element code used in fracture and damage assessment of structures, was significantly modified so computational weld problems can be solved efficiently on multiple processors and threads with VFT®. The thermal solver for VFT®, based on a series of closed form solution approximations, was extensively enhanced for solution on multiple processors greatly increasing overall speed. In addition, the graphical user interface (GUI) was re-written to permit SMEs access to an HPC environment at the Ohio Super Computer Center (OSC) to integrate these solutions with WARP3D. The GUI is used to define all weld pass descriptions, number of passes, material properties, consumable properties, weld speed, etc. for the structure to be modeled. The GUI was enhanced to make it more user-friendly so that non-experts can perform weld modeling. Finally, an extensive outreach program to market this capability to fabrication companies was performed. This access will permit SMEs to perform weld modeling to improve their competitiveness at a reasonable cost.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

A computational fluid dynamics model to estimate local quantities in firebrand char oxidation

Firebrand burning is a complex phenomenon that is influenced by several parameters which are difficult to fully explore experimentally. Computational fluid dynamics models capable of predicting local quantities are essential for accurate prediction of char oxidation in firebrands. This article presents a computational fluid dynamics model to estimate firebrand mass loss, diameter change, and surface temperature during char oxidation. The model was validated using previously conducted wind tunnel experiments. These experiments were conducted for firebrands of two different aspect ratios, which were arranged in three different configurations (single, horizontal array, and vertical array), and for four different wind speeds (0.5, 1, 1.5, and 2 m/s). The computational fluid dynamics results were compared with a previous 1 D model. In all the test cases, the computational fluid dynamics model predicted the physical phenomena with significantly improved accuracy compared to a 1 D model. The char oxidation model presented in this article can be coupled with other models to study firebrand generation and trajectory, biomass pyrolysis, fluidized bed reactors, and coal combustion.

Engineering↗

Developing Novel Multifunctional Materials for High-Efficiency Electrical Energy Storage

This is the final report for the program “Developing Novel Multifunctional Materials for High-efficiency Electrical Energy Storage”, funded by The U.S. Department of Energy’s (DOE) National Energy Technology Laboratory (NETL), and performed by University of Tennessee, from September 01, 2013 to August 31, 2018. Securing a sustainable energy economy by developing affordable and clean energy from renewable energy is a central element to the mission of DOE/NETL. To further this mission, NETL funds research and development of novel multifunctional materials that can be used for high-efficiency electrical energy storage. The main objective of this research program is to conduct fundamental and applied research that lead to successful development and demonstration of novel multifunctional materials, which can improve the efficiency and reduce the cost of hydrogen production with water electrolysis. The specific objectives of this research program include: 1) Design, fabrication and demonstration of thin/well-tunable liquid/gas diffusion layer (TT-LGDLs) with different pore morphologies, including pore sizes and pore porosities. 2) Development of comprehensive computational models of proton exchange membrane water electrolyzer cell (PEMECs) for the investigation of influence of different operating conditions and physical design parameters on its performance. 3) Surface modification of TT-LGDLs for better catalyst access and product/reactant removal, and smaller interfacial contact resistance (ICR). To achieve the above challenging goals, a multidisciplinary research team was formed to work on fundamental and applied research on the following three major technical areas: 1) Design, fabrication and demonstration of thin/well-tunable LGDLs (TT-LGDLs) by using photolithography and wet etching of thin titanium (Ti) foils. During the project period, the team has successfully fabricated TT-LGDLs with different pore morphologies, including pore sizes and pore porosities. The manufacturing steps mainly include cleaning thin Ti foil, supporting the foils, applying photoresist, patterning the photoresist with designed mask, exposing and developing, etching, removing photoresist, and lift-off and cleaning. The manufactured TT-LGDLs were characterized with optical microscopies and scanning electron microscopies. Their pore morphologies, including pore size and porosity, were derived based on advanced image process. The feasibility for scale-up manufacturing has been demonstrated. The TT-LGDLs have been successfully investigated for water splitting in PEMECs, which showing better performance than their counterparts fabricated with the traditional fiber-based materials. 2) Comprehensive computational modeling of a PEMEC. A comprehensive computational model has been successfully developed, and the influence of different operating conditions and physical design parameters on its performance has been investigated, including operating temperature, pressure, exchange current density, electrode thickness, membrane thickness, and interfacial resistance. Results obtained from the present model provide a comprehensive understanding of design parameter effects and consequently improve the design/performance in a PEMEC. 3) Surface modification of TT-LGDLs. The proposed surface modifications of TT-LGDLs by sputter coating and/ electroplating have been successfully demonstrated. It has been found that the performance of PEMECs can be improved by both methods, and the thickness of the electroplated gold thin layer has limited effects on the performance. With the help of the surface modifications, the PEMECs achieved the best ever performance compared with the public literatures. In addition to completion of the proposed method, microporous layers (MPLs) with both irregular micro and sphere nano titanium particles on novel TT-LGDLs was developed for the first time. The MPLs were fabricated by a low-temperature air spraying method, which provide a better catalyst access and product/reactant removal. In summary, under the close collaborations among the research team, all the tasks have been completed and the proposed research objectives have been fulfilled. All the technical milestones have been achieved and the project has been completed successfully. The technical breakthroughs obtained under this project provide novel LGDLs with well-tunable pore morphologies that can significantly improve the performance of water splitting and energy storage. This development can be directly used in existing and next generation energy storage and fuel systems.

08 HYDROGEN↗

Innovative Natural Gas Technologies For Efficiency Gain In Reliable And Affordable Thermochemical Electricity Generation (INTEGRATE)

Hyper is a cutting-edge system that pairs computational models that simulate the response of different systems with physical components such as sensors and actuators to transfer said calculated response to the HyPer facility. Computational models must operate in real-time in order to resolve the system response when coupled to physical hardware. Real-time is defined by the minimal HyPer system response time of Δt = 0.080 s. The integration of these models serves as a foundation for performance characterization based on real-world SOFC hardware and paves the way for comprehensive fuel flexibility studies. This report underscores the innovative approach to cyber-physical system deployment at NETL’s HyPer Facility, highlighting the critical role of computational models in enhancing the performance and adaptability of energy technologies.

03 NATURAL GAS↗

SU-F-J-178: A Computer Simulation Model Observer for Task-Based Image Quality Assessment in Radiation Therapy

Purpose: Traditionally, image quality in radiation therapy is assessed subjectively or by utilizing physically-based metrics. Some model observers exist for task-based medical image quality assessment, but almost exclusively for diagnostic imaging tasks. As opposed to disease diagnosis, the task for image observers in radiation therapy is to utilize the available images to design and deliver a radiation dose which maximizes patient disease control while minimizing normal tissue damage. The purpose of this study was to design and implement a new computer simulation model observer to enable task-based image quality assessment in radiation therapy. Methods: A modular computer simulation framework was developed to resemble the radiotherapy observer by simulating an end-to-end radiation therapy treatment. Given images and the ground-truth organ boundaries from a numerical phantom as inputs, the framework simulates an external beam radiation therapy treatment and quantifies patient treatment outcomes using the previously defined therapeutic operating characteristic (TOC) curve. As a preliminary demonstration, TOC curves were calculated for various CT acquisition and reconstruction parameters, with the goal of assessing and optimizing simulation CT image quality for radiation therapy. Sources of randomness and bias within the system were analyzed. Results: The relationship between CT imaging dose and patient treatment outcome was objectively quantified in terms of a singular value, the area under the TOC (AUTOC) curve. The AUTOC decreases more rapidly for low-dose imaging protocols. AUTOC variation introduced by the dose optimization algorithm was approximately 0.02%, at the 95% confidence interval. Conclusion: A model observer has been developed and implemented to assess image quality based on radiation therapy treatment efficacy. It enables objective determination of appropriate imaging parameter values (e.g. imaging dose). Framework flexibility allows for incorporation of additional modules to include any aspect of the treatment process, and therefore has great potential for both assessment and optimization within radiation therapy.

60 APPLIED LIFE SCIENCES↗