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Results for “Structural Modeling”

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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Coupling the Modeled Structural Transmissibility of a Used Nuclear Fuel Conveyance to Over the Road Data – 16215

The U.S. Department of Energy Office of Nuclear Energy (DOE-NE), Office of Fuel Cycle Technology, has established the Used Fuel Disposition Campaign (UFDC) to conduct research and development activities related to storage, transportation, and disposal of used nuclear fuel (UNF) and high-level radioactive waste (HLW). The mission of the UFDC is to identify alternatives and conduct scientific research and technology development to enable storage, transportation and disposal of used nuclear fuel and HLW generated by existing and future nuclear fuel cycles. The Storage and Transportation staff within the UFDC is responsible for addressing issues regarding the long-term or extended storage (ES) of UNF and its subsequent transportation.

Jensen, Philip J.↗
DOE OSTI2022

Bayesian characterization of uncertainties surrounding fluvial flood hazard estimates

Fluvial floods drive severe risk to riverine communities. There is strong evidence of increasing flood hazards in many regions around the world. The choice of methods and assumptions used in flood hazard estimates can impact the design of risk management strategies. In this study, we characterize the expected flood hazards conditioned on the uncertain model structures, model parameters, and prior distributions of the parameters. We construct a Bayesian framework for river stage return level estimation using a nonstationary statistical model that relies exclusively on the Indian Ocean Dipole Index. We show that ignoring uncertainties can lead to biased estimation of expected flood hazards. We find that the considered model parametric uncertainty is more influential than model structures and model priors. Our results highlight the importance of incorporating uncertainty in extreme flood stage estimates, and are of practical use for informing water infrastructure designs in a changing climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Efficient structure-factor modeling for crystals with multiple components

Diffraction intensities from a crystallographic experiment include contributions from the entire unit cell of the crystal: the macromolecule, the solvent around it and eventually other compounds. These contributions cannot typically be well described by an atomic model alone, i.e . using point scatterers. Indeed, entities such as disordered (bulk) solvent, semi-ordered solvent ( e.g. lipid belts in membrane proteins, ligands, ion channels) and disordered polymer loops require other types of modeling than a collection of individual atoms. This results in the model structure factors containing multiple contributions. Most macromolecular applications assume two-component structure factors: one component arising from the atomic model and the second one describing the bulk solvent. A more accurate and detailed modeling of the disordered regions of the crystal will naturally require more than two components in the structure factors, which presents algorithmic and computational challenges. Here an efficient solution of this problem is proposed. All algorithms described in this work have been implemented in the computational crystallography toolbox ( CCTBX ) and are also available within Phenix software. These algorithms are rather general and do not use any assumptions about molecule type or size nor about those of its components.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Practical factors of envelope model setup and their effects on the performance of model predictive control for building heating, ventilating, and air conditioning systems

Model predictive control (MPC) for buildings is attracting significant attention in research and industry due to its potential to address a number of challenges facing the building industry, including energy cost reduction, grid integration, and occupant connectivity. However, the strategy has not yet been implemented at any scale, largely due to the significant effort required to configure and calibrate the model used in the MPC controller. While many studies have focused on methods to expedite model configuration and improve model accuracy, few have studied the impact a wide range of factors have on the accuracy of the resulting model. In addition, few have continued on to analyze these factors’ impact on MPC controller performance in terms of final operating costs. Therefore, this study first identifies the practical factors affecting model setup, specifically focusing on the thermal envelope. The seven that are identified are building design, model structure, model order, data set, data quality, identification algorithm and initial guesses, and software tool-chain. Then, through a large number of trials, it analyzes each factor's influence on model accuracy, focusing on grey-box models for a single zone building envelope. Finally, this study implements a subset of the models identified with these factor variations in heating, ventilating, and air conditioning MPC controllers, and tests them in simulation of a representative case that aims to optimally cool a single-zone building with time-varying electricity prices. It is found that a difference of up to 20%25 in cooling cost for the cases studied can occur between the best performing model and the worst performing model. The primary factors attributing to this were model structure and initial parameter guesses during parameter estimation of the model.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Summary of Development for Structural Component Modeling in Fiscal Year 2022

This report summarizes efforts performed during Fiscal Year 2022 to develop capabilities for modeling structural component degradation in support of the U.S. Department of Energy's Nuclear Energy Advanced Modeling and Simulation Program. These efforts were centered around development of capabilities for the Grizzly code. Efforts focused both on foundational engineering-scale analysis capabilities for damage and shell formulations and on material-scale tools for accounting for irradiation effects in Grade 91 steel. A major outcome of this effort was the development of a general-purpose tool for nonlocal averaging of material properties, which enabled nonlocal damage models. In addition, the applicability of the shell elements in MOOSE has been expanded to allow modeling a wider range of component geometries and using a wide variety of material models. For irradiation effects on materials, a previously developed cluster dynamics model for light water reactor pressure vessel steels has been adapted for application to Grade 91 alloy. This work builds on prior efforts to build a flexible, capable code for addressing a variety of aging and component performance issues in nuclear power plant structural components.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modeling of Hidden Structures Using Sparse Chemical Shift Data from NMR Relaxation Dispersion

NMR relaxation dispersion measurements report on conformational changes occurring on the μs-ms timescale. Chemical shift information derived from relaxation dispersion can be used to generate structural models of weakly populated alternative conformational states. Current methods to obtain such models rely on determining the signs of chemical shift changes between the conformational states, which are difficult to obtain in many situations. Here, we use a “sample and select” method to generate relevant structural models of alternative conformations of the C-terminal-associated region of Escherichia coli dihydrofolate reductase (DHFR), using only unsigned chemical shift changes for backbone amides and carbonyls ( 1 H, 15 N, and 13 C'). We find that CS-Rosetta sampling with unsigned chemical shift changes generates a diversity of structures that are sufficient to characterize a minor conformational state of the C-terminal region of DHFR. The excited state differs from the ground state by a change in secondary structure, consistent with previous predictions from chemical shift hypersurfaces and validated by the x-ray structure of a partially humanized mutant of E. coli DHFR (N23PP/G51PEKN). The results demonstrate that the combination of fragment modeling with sparse chemical shift data can determine the structure of an alternative conformation of DHFR sampled on the μs-ms timescale. Such methods will be useful for characterizing alternative states, which can potentially be used for in silico drug screening, as well as contributing to understanding the role of minor states in biology and molecular evolution.

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

Model Order Reduction of Nonviscously Damped Structural Dynamic Models

A reduced order modeling capability has been developed to reduce the computational burden associated with time-domain solutions of structural dynamic models with linear viscoelastic materials. The discretized equations-of-motion produce convolution integrals resulting in a linear system with nonviscous damping forces. The challenge associated with the reduction of nonviscously damped, linear systems is the selection and computation of the appropriate modal basis to perform modal projection. The system produces a nonlinear eigenvalue problem that is challenging to solve and requires use of specialized algorithms not readily available in commercial finite element packages. This SAND report summarizes the LDRD discoveries of a reduction scheme developed for monolithic finite element models and provides preliminary investigations to extensions of the method using component mode synthesis. In addition, this report provides a background overview of structural dynamic modeling of structures with linear viscoelastic materials, and provides an overview of a new code capability in Sierra Structural Dynamics to output the system level matrices computed on multiple processors.

97 MATHEMATICS AND COMPUTING↗