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At least 1,243 records · Page 69

Method for accurately predicting solvation structure

Accurately predicting the molecular structure of solutions is a fundamental scientific challenge. Using quantum mechanical density functional theory (DFT) to make these predictions is hindered by significant variation depending on which DFT functional is used. Here, we present a simple metric that can determine the reliability of a DFT functional for predicting solvation structure. We then show that including a simple interaction term to correct this metric leads to quantitative agreement with experimental measurements of liquid structure. We demonstrate the utility of this method by using it to accurately describe the hydration structure around the Na+ a

basis sets, molecular structure, cluster chemistry↗

Data-driven methods for diffusivity prediction in nuclear fuels

The growth rate of structural defects in nuclear fuels under irradiation is intrinsically related to the diffusion rates of the defects in the fuel lattice. The generation and growth of atomistic structural defects can significantly alter the performance characteristics of the fuel. This alteration of functionality must be accurately captured to qualify a nuclear fuel for use in reactors. Predicting the diffusion coefficients of defects and how they impact macroscale properties such as swelling, gas release, and creep is therefore of significant importance in both the design of new nuclear fuels and the assessment of current fuel types. In this article, we apply data-driven methods focusing on machine learning (ML) to determine various diffusion properties of two nuclear fuels—uranium oxide and uranium nitride. We show that using ML can increase, often significantly, the accuracy of predicting diffusivity in nuclear fuels in comparison to current analytical models. We also illustrate how ML can be used to quickly develop fuel models with parameter dependencies that are more complex and robust than what is currently available in the literature. In conclusion, these results suggest there is potential for ML to accelerate the design, qualification, and implementation of nuclear fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Survey of Modeling and Simulation Techniques for Advanced Manufacturing Technologies Volume I – Predicting Initial Microstructures

This report summarizes the current state of modeling and simulation methods for predicting the initial structure and properties of material in components assembled using advanced manufacturing technologies (AMTs). The report is the first volume in a two-volume series. This first volume focuses on predicting initial microstructures of AM material. The second volume discusses predicting material properties given the initial microstructure. The focus is on technologies of particular relevance to the design and manufacture of nuclear reactor components. The purpose of the report is to help develop the technical knowledge base to support regulatory decisions that will be needed to assess nuclear components manufactured with AMTs as these components are installed at nuclear power plants (NPPs). The report develops a list of AMTs of particular interest to the NRC and summarizes the key microstructural features and corresponding processing parameters relevant to each technology. Further sections describe available physically-based and data-driven prediction methods and survey widely available software tools. The report concludes with a summary of gaps that may be of particular interest to the NRC when evaluating modeling and simulation methods for AMTs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Numerical Methods for Jet Noise Predictions Using the Generalized Acoustic Analogy

Numerical methods used in several implementations of the Generalized Acoustic Analogy for the prediction of turbulent jet noise are discussed. The equation governing sound propagation in the analogy formulation is presented along with analytical simplifications to reduce the computational burden of obtaining solutions. Numerical methods for the resulting boundary-value problem for two classes of jet flows, axisymmetric and non-axisymmetric mean flows, are discussed in detail. Example results from problems of the two classed of jets are presented.

jet noise↗

Prediction of airframe noise

Methods of predicting airframe noise generated by aircraft in flight under nonpowered conditions are discussed. Approaches to predictions relying on flyover data and component theoretical analyses are developed. A nondimensional airframe noise spectrum of various aircraft is presented. The spectrum was obtained by smoothing all the measured spectra to remove any peculiarities due to airframe protrusions, normalizing each spectra by its overall sound pressure level and a characteristics frequency, and averaging the spectra together. A chart of airframe noise sources is included.

Hardin, J. C.↗

Predicting Close Satellite Encounters

Method for predicting probabilities of collisions between nominally geosynchronous satellites gives results without large computer resources. Realistically assesses possibility of collision between expired, drifting satellite and active, station-keeping satellite. Mathematical techniques in paper useful in analysis of such terrestrial risks as floods and nuclear accidents.

Mccormick, B. R.↗

Photo-zSNthesis: Converting Type Ia Supernova Lightcurves to Redshift Estimates via Deep Learning

Abstract Upcoming photometric surveys will discover tens of thousands of Type Ia supernovae (SNe Ia), vastly outpacing the capacity of our spectroscopic resources. In order to maximize the scientific return of these observations in the absence of spectroscopic information, we must accurately extract key parameters, such as SN redshifts, with photometric information alone. We present Photo- z SNthesis, a convolutional neural network-based method for predicting full redshift probability distributions from multi-band supernova lightcurves, tested on both simulated Sloan Digital Sky Survey (SDSS) and Vera C. Rubin Legacy Survey of Space and Time data as well as observed SDSS SNe. We show major improvements over predictions from existing methods on both simulations and real observations as well as minimal redshift-dependent bias, which is a challenge due to selection effects, e.g., Malmquist bias. Specifically, we show a 61× improvement in prediction bias 〈Δ z 〉 on PLAsTiCC simulations and 5× improvement on real SDSS data compared to results from a widely used photometric redshift estimator, LCFIT+Z. The PDFs produced by this method are well constrained and will maximize the cosmological constraining power of photometric SNe Ia samples.

79 ASTRONOMY AND ASTROPHYSICS↗

Assessment of analytic methods for the prediction of aerodynamic characteristics of arbitrary bodies at supersonic speeds

Trends toward the automation of the design process for airplanes and missiles accentuate the need for analytic techniques for the prediction of aerodynamic characteristics. A number of computer codes have been developed or are under development which show promise of significantly improving the estimation of aerodynamic characteristics for arbitrarily-shaped bodies at supersonic speeds. The programs considered range in complexity from a simple linearized solution employing slender body theory to an exact finite difference solution of the Euler equations. The results from five computer codes are compared with experimental data to determine the accuracy, range of applicability, ease of use, and computer time and cost of the programs. The results provide a useful guide for selecting the appropriate method for treating bodies at the various levels of an automated design process.

Landrum, E. J.↗

The development of methods for the prediction of primary creep behavior in metals

The applicability of a thermodynamic constitutive theory of deformation to the prediction of primary creep and creep strain relaxation behavior in metals is examined. Constitutive equations derived from the theory are subjected to a parametric analysis in order to determine the influence of several parameters on the curve forms generated by the equations. A computer program is developed which enables the solution of a generalized constitutive equation using experimental data as input. Several metals were tested to form a data base of primary creep and relaxation behavior. The extent to which these materials conformed to the constitutive equation showed wide variability, with the alloy Ti-6Al-4V exhibiting the most consistent results. Accordingly, most of the analysis is concentrated upon data from that alloy, although creep and relaxation data from all the materials tested are presented. Experimental methods are outlined as well as some variations in methods of analysis. Various theoretical and practical implications of the work are discussed.

Zerwekh, R. P.↗

Evaluation of two analytical methods for the prediction of inlet flow fields in the vicinity of generalized forebodies

An investigation of the capability of two computer programs to simulate transonic and supersonic flows about representative fighter aircraft forebodies has been carried out for purpose of predicting flow fields in the vicinity of typical inlet locations. Each computer program is described as to its features and usage, and results are compared with comprehensive wind tunnel data. Although both computer codes were inviscid, results show that the gross aerodynamic effects of the forebody, with and without a wing, can be simulated fairly well. Further work is needed to include the effects of viscosity including vortex shedding.

Yaros, S. F.↗

Method for the prediction of the installation aerodynamics of a propfan at subsonic speeds

A subsonic flow panel code has been modified to handle the effects of a propeller wake. The effects of the propeller were modelled by a system of ring vortices of constant strength. Principles based on the blade element theory, the vortex theory and the momentum theory were used to evaluate the axial velocity increase, the swirl velocity and the pressure increase across the propeller. Theoretical calculations are compared to experimental results at Mach numbers up to 0.70 over a range of angles of attack. The discrepancies between the theory and the experimental results are analyzed. Suggestions for improvements to enhance the accuracy of the theoretical prediction are indicated.

Chandrasekaran, B.↗

The evolution of methods for noise prediction of high speed rotors and propellers in the time domain

Linear wave equation models which have been used over the years at NASA Langley for describing noise emissions from high speed rotating blades are summarized. The noise sources are assumed to lie on a moving surface, and analysis of the situation has been based on the Ffowcs Williams-Hawkings (FW-H) equation. Although the equation accounts for two surface and one volume source, the NASA analyses have considered only the surface terms. Several variations on the FW-H model are delineated for various types of applications, noting the computational benefits of removing the frequency dependence of the calculations. Formulations are also provided for compact and noncompact sources, and features of Long's subsonic integral equation and Farassat's high speed integral equation are discussed. The selection of subsonic or high speed models is dependent on the Mach number of the blade surface where the source is located.

Farassat, F.↗

Application of fracture mechanics and half-cycle method to the prediction of fatigue life of B-52 aircraft pylon components

Stress intensity levels at various parts of the NASA B-52 carrier aircraft pylon were examined for the case when the pylon store was the space shuttle solid rocket booster drop test vehicle. Eight critical stress points were selected for the pylon fatigue analysis. Using fracture mechanics and the half-cycle theory (directly or indirectly) for the calculations of fatigue-crack growth ,the remaining fatigue life (number of flights left) was estimated for each critical part. It was found that the two rear hooks had relatively short fatigue life and that the front hook had the shortest fatigue life of all the parts analyzed. The rest of the pylon parts were found to be noncritical because of their extremely long fatigue life associated with the low operational stress levels.

Ko, W. L.↗