Developing Process Models and Refining Code Capabilities:Comparing COMSOL and PFLOTRAN.
Abstract not provided.
Hadgu, Teklu↗
SEARCH · Engineering Papers
Results for “model development”
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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Applicability of Developed Calculation Models to Predict Long-term Behavior of Metal Seals - Necessary Scope of Tests - 19311
The long-term sealing behavior of metal seals, assembled in the lid system of casks for transportation and storage of radioactive materials, has been investigated. For that purpose, phenomenological models describing the time- and temperature dependent behavior have been introduced by BAM since 2016, e.g. by using the time-temperature superposition principle. Results have shown that these models describe the relaxation behavior adequately and are suitable for extrapolations. In this work, the applicability of these models is checked by analyzing the necessary scope of tests, which must be carried out to get sufficient information about the long-term behavior of metal seals based on short-term tests. (authors)
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Load Composition Model Workflow (BPA TIP-371 Deliverable 1A)
This project is funded under Bonneville Power Administration (BPA) Strategic Partnership Project (SPP) 17-005 between BPA and SLAC National Accelerator Laboratory. The project in a BPA Technology Improvement Project (TIP) that builds on and validates the Composite Load Model developed by the Western Electric Coordinating Council's (WECC) Load Modeling Task Force (LMTF). The composite load model is used by the WECC Modeling and Validation Work Group to study the stability and security of the western electricity interconnection. The work includes development of load composition data sets, collection of load disturbance data, and model development and validation. This work supports reliable and economic operation of the power system. This report was produced for Deliverable 1A of the BPA TIP-371 Project entitled \TIP 371: Advancing the Load Composition Model". The deliverable documents the proposed work ow for the Composite Load Model, which provides the basis for the instrumentation, data acquisition, analysis and data dissemination activities addressed by later phases of the project.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Deepak Condenser Model (DeCoM)
Development of the DeCoM comes from the requirement of analyzing the performance of a condenser. A component of a loop heat pipe (LHP), the condenser, is interfaced with the radiator in order to reject heat. DeCoM simulates the condenser, with certain input parameters. Systems Improved Numerical Differencing Analyzer (SINDA), a thermal analysis software, calculates the adjoining component temperatures, based on the DeCoM parameters and interface temperatures to the radiator. Application of DeCoM is (at the time of this reporting) restricted to small-scale analysis, without the need for in-depth LHP component integrations. To efficiently develop a model to simulate the LHP condenser, DeCoM was developed to meet this purpose with least complexity. DeCoM is a single-condenser, single-pass simulator for analyzing its behavior. The analysis is done based on the interactions between condenser fluid, the wall, and the interface between the wall and the radiator. DeCoM is based on conservation of energy, two-phase equations, and flow equations. For two-phase, the Lockhart- Martinelli correlation has been used in order to calculate the convection value between fluid and wall. Software such as SINDA (for thermal analysis analysis) and Thermal Desktop (for modeling) are required. DeCoM also includes the ability to implement a condenser into a thermal model with the capability of understanding the code process and being edited to user-specific needs. DeCoM requires no license, and is an open-source code. Advantages to DeCoM include time dependency, reliability, and the ability for the user to view the code process and edit to their needs.
Patel, Deepak↗
Machine learning-enabled discovery of ionic liquid–solvent electrolytes exhibiting high ionic conductivity
Ionic liquids (ILs), which are a class of materials with versatile nature and growing popularity, are facing impediments toward widespread usage as electrolytes due to various factors such as low ionic conductivity, high viscosity, high market price etc. One of the ways these limitations can be addressed is by mixing ILs with a molecular solvent. In a combinatorial sense, there exists an immense number of specific IL–solvent combinations. An exhaustive experimental or even simulation-based investigation of the chemical space spanned by such combinations can be extremely time-consuming, expensive, and nearly impossible. An alternative approach is to employ machine learning-based models developed from available databases. Although there exists prior literature that integrates machine learning to investigate mixtures of specific solvents with ILs, these models lack generalization necessitating development of a large number of ML models to handle various solvents. To remedy this shortcoming, as a part of designing green electrolytes with high ionic conductivity that can have potential applications in next-generation batteries and solar cells, this work aims to develop a unified machine learning model to predict ionic conductivity of any IL–solvent mixture system. In this regard, three models, namely, Random Forest, extreme gradient boosting (XGBoost), and artificial neural network (ANN) were formulated using the NIST ILThermo database. The dataset contained 549 unique ionic liquids from 16 cation families and 81 unique solvents, representing a total of 23 712 datapoints. SHAPLEY additive explanation (SHAP) method was used to assess the impact of various features on model prediction and their significance was compared with literature to gain physical insight about the model behavior. Finally, using the developed models, approximately 2.5 million IL–solvent mixtures at five different compositions were screened at room temperature. The high-throughput screening yielded nearly 19 000 IL–solvent mixtures for which ionic conductivity was found to exceed the ionic conductivity of conventional Li-ion battery electrolyte.
25 ENERGY STORAGE↗
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.↗
Effects of moisture, residual thermal curing stresses and mechanical load on the damage development in quasi-isotropic laminates
Classical laminate theory and a finite element model were used to predict stress states prior to the first formation of damage in laminates fabricated from T/300/5208. Crack patterns characteristic of the laminate in a wet or dry condition were also predicted using a shear lag model. Development of edge damage was recorded and observed during the test by transferring an image of the damage from the edge surface on to a thin acetate sheet such that the damage imprinted could be immediately viewed on a microfiche card reader. Moisture was shown to significantly alter the interior and edge dry stress states due to swelling and a reduction of elastic properties and to reduce the transverse strength in 90 deg plies. A model was developed in order to predict changes in first ply failure laminate loads due to differences in stacking sequence together with a wet or dry environmental condition.
Kriz, R. D.↗
Models of material ejection
Some recently developed models related to the formation of a coronal mass ejection (CME) are reviewed. The models individually consider the stability of a prominence, the eruption of a coupled prominence and CME configuration with driven reconnection below the prominence, magnetic arcade equilibrium, and coronal evolution due to shear motion. No effort is made to critique the various models. Their relevance to actual observed material ejections will ultimately be determined by detailed comparison with present and future observations.
Steinolfson, R. S.↗
Data, Modeling, & Analysis
The project goal includes developing model pathways to improve sustainability of feedstock supply chains to reduce access costs and the environmental footprint. The project aims to harness synergies of production and collection practices and current systems to improve economic and environmental outcomes.
09 BIOMASS FUELS↗
Models for Total-Dose Radiation Effects in Non-Volatile Memory
The objective of this work is to develop models to predict radiation effects in non- volatile memory: flash memory and ferroelectric RAM. In flash memory experiments have found that the internal high-voltage generators (charge pumps) are the most sensitive to radiation damage. Models are presented for radiation effects in charge pumps that demonstrate the experimental results. Floating gate models are developed for the memory cell in two types of flash memory devices by Intel and Samsung. These models utilize Fowler-Nordheim tunneling and hot electron injection to charge and erase the floating gate. Erase times are calculated from the models and compared with experimental results for different radiation doses. FRAM is less sensitive to radiation than flash memory, but measurements show that above 100 Krad FRAM suffers from a large increase in leakage current. A model for this effect is developed which compares closely with the measurements.
97 MATHEMATICS AND COMPUTING↗
Abstract for CRADA between the National Energy Technology Laboratory, Ohio State University, Lawrence Berkeley National Laboratory, and Sandia National Laboratories (AGMT-0804)
This CRADA will enable cooperation between Ohio State University (OSU) and a collective led by the National Energy Technology Laboratory (NETL), with the goal of facilitating the accelerated commercialization of OSU’s iron-based chemical looping process through advanced modeling and state-of-the-art optimization techniques. OSU will provide data for model development and validation, while NETL and collaborators through the Institute for the Design of Advanced Energy Systems (IDAES) will develop advanced high-fidelity optimization-based system models. The project will use data collected primarily from OSU’s bench scale and sub pilot scale facilities and will be supplemented by data collected from the open literature. Models representative of chemical looping combustion or gasification using either coal or natural gas as fuel are considered in scope. Specific tasks will include 1) development of physical property sub-models, 2) development of steady-state and dynamic 1 st principles models of the novel gas solid contactor technologies being developed by OSU, and 3) superstructure and parametric optimization of a full chemical looping process by leveraging the large-scale optimization capabilities being developed by IDAES. This collaboration will provide a greater fundamental understanding of the OSU chemical looping process, will help to improve the overall process economics, and will thus enable a greater probability of commercial success. It will provide IDAES with the opportunity to validate, demonstrate, and further develop its toolset through a real-world practical demonstration.
01 COAL, LIGNITE, AND PEAT↗
Analysis of high vacuum systems using SINDA'85
The theory, algorithms, and test data correlation analysis of a math model developed to predict performance of the Space Station Freedom Vacuum Exhaust System are presented. The theory used to predict the flow characteristics of viscous, transition, and molecular flow is presented in detail. Development of user subroutines which predict the flow characteristics in conjunction with the SINDA'85/FLUINT analysis software are discussed. The resistance-capacitance network approach with application to vacuum system analysis is demonstrated and results from the model are correlated with test data. The model was developed to predict the performance of the Space Station Freedom Vacuum Exhaust System. However, the unique use of the user subroutines developed in this model and written into the SINDA'85/FLUINT thermal analysis model provides a powerful tool that can be used to predict the transient performance of vacuum systems and gas flow in tubes of virtually any geometry. This can be accomplished using a resistance-capacitance (R-C) method very similar to the methods used to perform thermal analyses.
Spivey, R. A.↗
Northern Rockies Ecological Conservation: Leveraging Earth Observations to Monitor and Predict Populations of Federally Threatened Whitebark Pine (Pinus albicaulis) across the Intermountain West
Whitebark pine (WBP; Pinus albicaulis) is an ecologically important species in North America. As a federally listed threatened species, an understanding of WBP habitat, distribution, and health is important for the natural resource managers of the National Park Service, United States Forest Service, Bureau of Land Management, Fish and Wildlife Service, and non-profit organizations such as the Whitebark Pine Ecosystem Foundation. Previous attempts to develop models of WBP habitat suitability and distribution lack confidence in their validity and integrity for these organizations. The updated models of habitat suitability and distribution developed by this study would provide managers with a capability to be employed in the conservation and future research direction for WBP. Thus, we developed a habitat suitability model of WBP at a high spatial resolution (Landsat 9 Operational Land Image-2, National Land Cover Database, NASA Shuttle Radar Topography Mission; 30m pixels) using a generalized logistic regression with an area under the curve value of 0.754. We extracted spectral reflectance signatures from overlapped ground sample points and Sentinel-2 Multispectral Instrument. The spectral signature analysis indicates WBP is separable from other tree species. We also utilized a visual validation approach and random forest (RF) modeling to separate WBP from limber pine. Through visual validation the RF classifier successfully identified 8out of 10 WBP trees gathered through ground truth points. Additionally, we achieved an overall accuracy of 91%in our confusion matrix for the distribution model using a dependent validation approach. The derived products from this study allow project partners to assess current suitable habitat and apparent health status in areas of identified WBP occurrence, providing data to aid future research regarding WBP health.
Sentinel-2↗
Large-area sheet task advanced dendritic web growth development
Thermal models were developed that accurately predict the thermally generated stresses in the web crystal which, if too high, cause the crystal to degenerate. The application of the modeling results to the design of low-stress experimental growth configurations will allow the growth of wider web crystals at higher growth velocities. A new experimental web growth machine was constructed. This facility includes all the features necessary for carrying out growth experiments under steady thermal conditions. Programmed growth initiation was developed to give reproducible crystal starts. Width control permits the growth of long ribbons at constant width. Melt level is controlled to 0.1 mm or better. Thus, the capability exists to grow long web crystals of constant width and thickness with little operator intervention, and web growth experiments can now be performed with growth variables controlled to a degree not previously possible.
Duncan, C. S.↗
Quantifying Astronaut Tasks: Robotic Technology and Future Space Suit Design
The primary aim of this research effort was to advance the current understanding of astronauts' capabilities and limitations in space-suited EVA by developing models of the constitutive and compatibility relations of a space suit, based on experimental data gained from human test subjects as well as a 12 degree-of-freedom human-sized robot, and utilizing these fundamental relations to estimate a human factors performance metric for space suited EVA work. The three specific objectives are to: 1) Compile a detailed database of torques required to bend the joints of a space suit, using realistic, multi- joint human motions. 2) Develop a mathematical model of the constitutive relations between space suit joint torques and joint angular positions, based on experimental data and compare other investigators' physics-based models to experimental data. 3) Estimate the work envelope of a space suited astronaut, using the constitutive and compatibility relations of the space suit. The body of work that makes up this report includes experimentation, empirical and physics-based modeling, and model applications. A detailed space suit joint torque-angle database was compiled with a novel experimental approach that used space-suited human test subjects to generate realistic, multi-joint motions and an instrumented robot to measure the torques required to accomplish these motions in a space suit. Based on the experimental data, a mathematical model is developed to predict joint torque from the joint angle history. Two physics-based models of pressurized fabric cylinder bending are compared to experimental data, yielding design insights. The mathematical model is applied to EVA operations in an inverse kinematic analysis coupled to the space suit model to calculate the volume in which space-suited astronauts can work with their hands, demonstrating that operational human factors metrics can be predicted from fundamental space suit information.
Newman, Dava↗
Evaluating Integrated Surface/Subsurface Permafrost Thermal Hydrology Models in ATS (v0.88) Against Observations from a Polygonal Tundra Site: Modeling Archive
This Modeling Archive supports the NGEE Arctic publication "Evaluating integrated surface/subsurface permafrost thermal hydrology models in ATS (v0.88) against observations from a polygonal tundra site" available in the Geoscientific Model Development journal. We evaluated the integrated surface/subsurface permafrost thermal hydrology models in the Advanced Terrestrial Simulator (ATS) against field observations in polygonal tundra at the Barrow Environmental Observatory. We simulated thermal hydrology of three-dimensional ice-wedge polygons with generic but broadly representative surface microtopography. We drove the simulations with meteorological data and observed water table elevations in ice-wedge polygon troughs. With limited calibration of the soil properties and evaporation model parameters, the simulations were found to be consistent with observed water tables, active layer thickness, snowpack depth, evaporation, and observed soil temperatures at several depths in trough, rim, and center. The study builds confidence in the emerging class of integrated surface/subsurface permafrost simulators and provides an optimized set of model parameters for use in projections of permafrost dynamics in a warming climate. This dataset includes python, html, pdf, EXO, H5, xlsx, and csv files. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).
54 ENVIRONMENTAL SCIENCES↗
Sorption Modeling and Verification for Off-Gas Treatment
This project was successfully executed to provide valuable adsorption data and improve a comprehensive model developed in previous work by the authors. Data obtained were used in an integrated computer program to predict the behavior of adsorption columns. The model is supported by experimental data and has been shown to predict capture of off gas similar to that evolving during the reprocessing of nuclear waste. The computer program structure contains (a) equilibrium models of off-gases with the adsorbate; (b) mass-transfer models to describe off-gas mass transfer to a particle, diffusion through the pores of the particle, and adsorption on the active sites of the particle; and (c) incorporation of these models into fixed bed adsorption modeling, which includes advection through the bed. These models are being connected with the MOOSE (Multiphysics Object-Oriented Simulation Environment) software developed at the Idaho National Laboratory through DGOSPREY (Discontinuous Galerkin Off-gas SeParation and REcoverY) computer codes developed in this project. Experiments for iodine and water adsorption have been conducted on reduced silver mordenite (Ag0Z) for single layered particles. Adsorption apparatuses have been constructed to execute these experiments over a useful range of conditions for temperatures ranging from ambient to 250°C and water dew points ranging from -69 to 19°C. Experimental results were analyzed to determine mass transfer and diffusion of these gases into the particles and to determine which models best describe the single and binary component mass transfer and diffusion processes. The experimental results were also used to demonstrate the capabilities of the comprehensive models developed to predict single-particle adsorption and transients of the adsorption-desorption processes in fixed beds. Models for adsorption and mass transfer have been developed to mathematically describe adsorption kinetics and transport via diffusion and advection processes. These models were built on a numerical framework for solving conservation law problems in one-dimensional geometries such as spheres, cylinders, and lines. Coupled with the framework are specific models for adsorption in commercial adsorbents, such as zeolites and mordenites. Utilizing this modeling approach, the authors were able to accurately describe and predict adsorption kinetic data obtained from experiments at a variety of different temperatures and gas phase concentrations. A demonstration of how these models, and framework, can be used to simulate adsorption in fixed- bed columns is provided. The CO 2 absorption work involved modeling with supportive experimental information. A dynamic model was developed to simulate CO 2 absorption using high alkaline content water solutions. The model is based upon transient mass and energy balances for chemical species commonly present in CO 2 absorption. A computer code was developed to implement CO 2 absorption with a chemical reaction model. Experiments were conducted in a laboratory scale column to determine the model parameters. The influence of geometric parameters and operating variables on CO 2 absorption was studied over a wide range of conditions. Continuing work could employ the model to control column operation and predict the absorption behavior under various input conditions and other prescribed experimental perturbations. The value of the validated models and numerical frameworks developed in this project is that they can be used to predict the sorption behavior of off-gas evolved during the reprocessing of nuclear waste and thus reduce the cost of the experiments. They can also be used to design sorption processes based on concentration limits and flow-rates determined at the plant level.
42 ENGINEERING↗
NEAMS Advanced Reactor Model Contributions to the NRIC Virtual Test Bed
The U.S. Department of Energy (DOE) Office of Nuclear Energy’s Advanced Modeling and Simulation (NEAMS) Program develops models of advanced reactor phenomena to demonstrate code applicability to challenging physics problems, drive code development through user assessment, and perform code verification and validation. Meanwhile, the U.S. DOE’s National Reactor Innovation Center (NRIC) hosts an open-source website and associated GitHub repository called the Virtual Test Bed (VTB) on which computational models for advanced reactors are documented and shared with the reactor community. Several NEAMS advanced reactor models (including input files, documentation, and discussion of results) have recently been contributed to the NRIC VTB. The open sharing of these models benefits the reactor community by providing “best practice” examples using NEAMS tools for advanced reactor physics problems. This report summarizes and provides links to these new models, which include modeling phenomena important to liquid metal cooled fast reactors, molten salt reactors, high temperature gas-cooled reactors, and microreactors.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗