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At least 1,603 records · Page 89

Solving the master equation without kinetic Monte Carlo: Tensor train approximations for a CO oxidation model

In multiscale modeling of heterogeneous catalytic processes, one crucial point is the solution of a Markovian master equation describing the stochastic reaction kinetics. Usually, this is too high-dimensional to be solved with standard numerical techniques and one has to rely on sampling approaches based on the kinetic Monte Carlo method. In this study we break the curse of dimensionality for the direct solution of the Markovian master equation by exploiting the Tensor Train Format for this purpose. The performance of the approach is demonstrated on a first principles based, reduced model for the CO oxidation on the RuO{sub 2}(110) surface. We investigate the complexity for increasing system size and for various reaction conditions. The advantage over the stochastic simulation approach is illustrated by a problem with increased stiffness.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Detecting Faults By Use Of Hidden Markov Models

Frequency of false alarms reduced. Faults in complicated dynamic system (e.g., antenna-aiming system, telecommunication network, or human heart) detected automatically by method of automated, continuous monitoring. Obtains time-series data by sampling multiple sensor outputs at discrete intervals of t and processes data via algorithm determining whether system in normal or faulty state. Algorithm implements, among other things, hidden first-order temporal Markov model of states of system. Mathematical model of dynamics of system not needed. Present method is "prior" method mentioned in "Improved Hidden-Markov-Model Method of Detecting Faults" (NPO-18982).

Smyth, Padhraic J.↗

Efficient smoothed particle radiation hydrodynamics I: Thermal radiative transfer

This work presents efficient solution techniques for radiative transfer in the smoothed particle hydrodynamics discretization. Two choices that impact efficiency are how the material and radiation energy are coupled, which determines the number of iterations needed to converge the emission source, and how the radiation diffusion equation is solved, which must be done in each iteration. The coupled material and radiation energy equations are solved using an inexact Newton iteration scheme based on nonlinear elimination, which reduces the number of Newton iterations needed to converge within each time step. During each Newton iteration, the radiation diffusion equation is solved using Krylov iterative methods with a multigrid preconditioner, which abstracts and optimizes much of the communication when running in parallel. The code is verified for an infinite medium problem, a one-dimensional Marshak wave, and a two and three-dimensional manufactured problem, and exhibits first-order convergence in time and second-order convergence in space. For these problems, the number of iterations needed to converge the inexact Newton scheme and the diffusion equation is independent of the number of spatial points and the number of processors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The updated statistical inversion technique to the evaluation of Umkehr observations

In the present study the standard retrieval Umkehr method to estimate the vertical distribution of ozone was updated using a statistical approach to the mathematical inversion scheme. The vertical ozone profile covariance matrix was used as a priori information for the inverse problem. A new method of the ozonesonde data organization according to air mass types helped to improve the covariance matrix quality. A retrieval method was developed using eigenvector technique. An optimal vertical ozone profile resolution was determined from the mathematical inversion scheme analysis based on the same technique. The sun radiation transfer was accounted for multiple scattering and atmospheric sphericity in this calculation. The retrievals using actual Umkehr Dobson spectrophotometer observations were also performed to provide the comparison of the standard and updated methods with concurrent ozone sound data at Boulder U.S. The comparison has revealed that the present method has some advantages in both resolution and accuracy, as compared to the standard one, especially for the atmospheric layers below ozone maximum.

Frolov, Alexander D.↗

A Semi-Lagrangian Spectral Method for the Vlasov–Poisson System Based on Fourier, Legendre and Hermite Polynomials

In this study, we apply a semi-Lagrangian spectral method for the Vlasov–Poisson system, previously designed for periodic Fourier discretizations, by implementing Legendre polynomials and Hermite functions in the approximation of the distribution function with respect to the velocity variable. We discuss second-order accurate-in-time schemes, obtained by coupling spectral techniques in the space–velocity domain with a BDF time-stepping scheme. The resulting method possesses good conservation properties, which have been assessed by a series of numerical tests conducted on some standard benchmark problems including the two-stream instability and the Landau damping test cases. In the Hermite case, we also investigate the numerical behavior in dependence of a scaling parameter in the Gaussian weight. Confirming previous results from the literature, our experiments for different representative values of this parameter, indicate that a proper choice may significantly impact on accuracy, thus suggesting that suitable strategies should be developed to automatically update the parameter during the time-advancing procedure.

97 MATHEMATICS AND COMPUTING↗

Validation of general purpose mathematical efficiency modeling with ISOCS - 15579

Gamma spectroscopy is a commonly used method for radioactive waste characterization and activity determination in in-situ objects. The gamma rays emitted by radionuclides in the waste container matrix are highly penetrating and can be measured using one or more gamma ray detectors, thus allowing for a passive nondestructive assay. One problem is that a source based calibration of full energy peak efficiency can be difficult or impractical because of the large size and/or an unusual shape of the sample geometry. One attractive solution is to use mathematical efficiency modeling to calculate the full energy peak efficiency. The In-Situ Object Calibration Software (ISOCS) has successfully been used for more than a decade for mathematical efficiency modeling of template based geometries. Templates include the most common objects in waste characterization and D and D, including but not limited to: boxes, drums, and pipes with hotspots, beams, tanks and walls. Scenarios exist where these templates cannot model the desired measurement geometry. Canberra has developed a general purpose version of ISOCS where primitive objects can be combined into practically any geometry. The primitive objects are right circular cylinder, right elliptical cylinder, right circular cone, right elliptical cone, sphere, spheroid, ellipsoid, box (rectangular parallelepiped), torus, and beaker (any cylindrical symmetric object). Multiple primitive objects can be combined using the priority scheme and cut by planes into almost any desired shape. In addition, multiple objects can be defined in the same scene, for example cylinders next to each other or a pipe and a box. Collimators can be constructed as easily as in template based ISOCS. The ray tracing algorithm in ISOCS has been extended to support the new primitive objects for attenuation calculation between the radioactive source and the detector end cap. The new version uses the same vacuum efficiency response, or characterization, in the energy range 10 - 7000 keV of individual detectors to be able to calculate the efficiency as accurately as possible. MCNP has been shown to be able to calculate detection efficiencies for any geometry and the new version of ISOCS have been validated to MCNP. The vacuum efficiency is based on an MCNP model and this model was the base for constructing an identical model in MCNP as in ISOCS. The calculated efficiencies from the two codes have been compared and the agreement is within 3% except for the lowest energies for one geometry. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Exploring Applied Cryptosystems to Formally Verify Security in Cyber-Physical Systems

This project aims to evaluate RSA as a method for public-key encryption for cyber-physical systems (CPS). As technology advances, cyber attacks are increasing, and with them, the need for cybersecurity advances; the average cost for cybercrime in the world was estimated at $6 trillion in 2021. A public-key cryptosystem that has been around since 1977, RSA has recently garnered some critiques for its fragility, computational cost, and lazy implementation. In this project I will review the mathematical derivation of RSA, analyze the practical implications of such mathematical framework for the security of RSA, and propose a formal methods based approach to verify encryption schemes for CPS.

97 MATHEMATICS AND COMPUTING↗

Methods for Quantifying the Uncertainties of LSIT Test Parameters, Test Results, and Full-Scale Mixing Performance Using Models Developed from Scaled Test Data

This report discusses the statistical methods for quantifying uncertainties in 1) test responses and other parameters in the Large Scale Integrated Testing (LSIT), and 2) estimates of coefficients and predictions of mixing performance from models that relate test responses to test parameters. Testing at a larger scale has been committed to by Bechtel National, Inc. and the U.S. Department of Energy (DOE) to “address uncertainties and increase confidence in the projected, full-scale mixing performance and operations” in the Waste Treatment and Immobilization Plant (WTP).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

An n -material thresholding method for improving integerness of solutions in topology optimization

It is common in solving topology optimization problems to replace an integer-valued characteristic function design field with the material volume fraction field, a real-valued approximation of the design field that permits "fictitious" mixtures of materials during intermediate iterations in the optimization process. This is reasonable so long as one can interpolate properties for such materials and so long as the final design is integer valued. For this purpose, we present a method for smoothly thresholding the volume fractions of an arbitrary number of material phases which specify the design. This method is trivial for two-material design problems, for example, the canonical topology design problem of specifying the presence or absence of a single material within a domain, but it becomes more complex when three or more materials are used, as often occurs in material design problems. We take advantage of the similarity in properties between the volume fractions and the barycentric coordinates on a simplex to derive a thresholding, method which is applicable to an arbitrary number of materials. As we show in a sensitivity analysis, this method has smooth derivatives, allowing it to be used in gradient-based optimization algorithms. Finally, we present results, which show synergistic effects when used with Solid Isotropic Material with Penalty and Rational Approximation of Material Properties material interpolation functions, popular methods of ensuring integerness of solutions.

42 ENGINEERING↗

Time-stepping DPG formulations for the heat equation

For a wide range of PDEs, the discontinuous Petrov–Galerkin (DPG) methodology of Demkowicz and Gopalakrishnan provides discrete stability starting from a coarse mesh and minimization of the residual in a user-controlled norm, among other appealing features. Research on DPG for transient problems has mainly focused on spacetime discretizations, which has theoretical advantages, but practical costs for computations and software implementations. The sole examination of time-stepping DPG formulations was performed by Führer, Heuer, and Gupta, who applied Rothe’s method to an ultraweak formulation of the heat equation to develop an implicit time-stepping scheme; their work emphasized theoretical results, including error estimates in time and space. Here, we follow Führer, Heuer, and Gupta in examining the heat equation; our focus is on numerical experiments, examining the stability and accuracy of several formulations, including primal as well as ultraweak, and explicit as well as implicit and Crank–Nicolson time-stepping schemes. We are additionally interested in communication-avoiding algorithms, and we therefore include a highly experimental formulation that places all the trace terms on the right-hand side of the equation.

97 MATHEMATICS AND COMPUTING↗

Subcritical Multiplication with a Fixed Source

In a subcritical, multiplying medium, the system multiplication describes the expected total number of neutrons created by a single source neutron. Subcriticality plays a large role in criticality safety and thus it is vital for the subcritical multiplication factor be accurate, especially as a system approaches criticality. This work examines the accuracy of calculating the system multiplication using the MCNP6.2 ® k-eigenvalue power iteration (KCODE) method when a fixed-point source is present in a multiplying medium, for near critical systems. This work compares the standard approach for calculating system multiplication, using the fixed-source calculational approach, to a new, single k-eigenvalue power iteration approach that incorporates a fixed-source component and a fission-source component into a single calculation. For the remainder of this paper, some theoretical background and numerical results for an approximate k eigenvalue approach, an accurate fixed-source approach and a new and more accurate k-eigenvalue approach to computing system multiplication are provided.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Tusas: A fully implicit parallel approach for coupled phase-field equations

In this study, we develop a fully-coupled, fully-implicit approach for phase-field modeling of solidification in metals and alloys. Predictive simulation of solidification in pure metals and metal alloys remains a significant challenge in the field of materials science, as microstructure formation during the solidification process plays a critical role in the properties and performance of the solid material. Our simulation approach consists of a finite element spatial discretization of the fully-coupled nonlinear system of partial differential equations at the microscale, which is treated implicitly in time with a preconditioned Jacobian-free Newton-Krylov method. The approach is algorithmically scalable as well as efficient due to an effective preconditioning strategy based on algebraic multigrid and block factorization. We implement this approach in the open-source Tusas framework, which is a general, flexible tool developed in C++ for solving coupled systems of nonlinear partial differential equations. The performance of our approach is analyzed in terms of algorithmic scalability and efficiency, while the computational performance of Tusas is presented in terms of parallel scalability and efficiency on emerging heterogeneous architectures. We demonstrate that modern algorithms, discretizations, and computational science, and heterogeneous hardware provide a robust route for predictive phase-field simulation of microstructure evolution during additive manufacturing.

97 MATHEMATICS AND COMPUTING↗

Numerical analysis of downhole heat exchanger designed for geothermal energy production

A traditional way of geothermal energy production implies hot brine extraction from the reservoir to a surface facility. This method is economically profitable only for high enthalpy reservoirs associated with shallow depths and high temperatures. The low enthalpy geothermal (LEG) projects are out of consideration due to the high cost of produced electric power related to expensive drilling, cost of the binary cycle system, and long term installation cost. This paper presents a new zero mass extraction method utilizing downhole heat exchanger (DHE) with no geo-fluid production to the surface. The well design stays as a single horizontal well with coupled production and injection sections. The brine pump is located between the sections providing hot brine circulation through the DHE. The coupled fluid flow and heat transfer mathematical model was developed and simulated using nodal analysis method. The LEG reservoir prototype located in South Louisiana was used to study several cases of the DHE lengths, inclination angles, reservoir permeabilities, and flow rates optimization. According to the analysis, the power unit is able to provide 160 kW of net electric power with CO2 working fluid circulating inside a single lateral well. Increasing the reservoir temperature and the number of laterals, the available power production rises up to 600 kW with an attractive electricity cost of $21.84/MWh at 7000 m well depth. This methods opens a new prospective for the depleted petroleum wells converting them to the electricity production units.

15 GEOTHERMAL ENERGY↗

Performance Bounds on Two Concatenated, Interleaved Codes

A method has been developed of computing bounds on the performance of a code comprised of two linear binary codes generated by two encoders serially concatenated through an interleaver. Originally intended for use in evaluating the performances of some codes proposed for deep-space communication links, the method can also be used in evaluating the performances of short-block-length codes in other applications. The method applies, more specifically, to a communication system in which following processes take place: At the transmitter, the original binary information that one seeks to transmit is first processed by an encoder into an outer code (Co) characterized by, among other things, a pair of numbers (n,k), where n (n > k)is the total number of code bits associated with k information bits and n k bits are used for correcting or at least detecting errors. Next, the outer code is processed through either a block or a convolutional interleaver. In the block interleaver, the words of the outer code are processed in blocks of I words. In the convolutional interleaver, the interleaving operation is performed bit-wise in N rows with delays that are multiples of B bits. The output of the interleaver is processed through a second encoder to obtain an inner code (Ci) characterized by (ni,ki). The output of the inner code is transmitted over an additive-white-Gaussian- noise channel characterized by a symbol signal-to-noise ratio (SNR) Es/No and a bit SNR Eb/No. At the receiver, an inner decoder generates estimates of bits. Depending on whether a block or a convolutional interleaver is used at the transmitter, the sequence of estimated bits is processed through a block or a convolutional de-interleaver, respectively, to obtain estimates of code words. Then the estimates of the code words are processed through an outer decoder, which generates estimates of the original information along with flags indicating which estimates are presumed to be correct and which are found to be erroneous. From the perspective of the present method, the topic of major interest is the performance of the communication system as quantified in the word-error rate and the undetected-error rate as functions of the SNRs and the total latency of the interleaver and inner code. The method is embodied in equations that describe bounds on these functions. Throughout the derivation of the equations that embody the method, it is assumed that the decoder for the outer code corrects any error pattern of t or fewer errors, detects any error pattern of s or fewer errors, may detect some error patterns of more than s errors, and does not correct any patterns of more than t errors. Because a mathematically complete description of the equations that embody the method and of the derivation of the equations would greatly exceed the space available for this article, it must suffice to summarize by reporting that the derivation includes consideration of several complex issues, including relationships between latency and memory requirements for block and convolutional codes, burst error statistics, enumeration of error-event intersections, and effects of different interleaving depths. In a demonstration, the method was used to calculate bounds on the performances of several communication systems, each based on serial concatenation of a (63,56) expurgated Hamming code with a convolutional inner code through a convolutional interleaver. The bounds calculated by use of the method were compared with results of numerical simulations of performances of the systems to show the regions where the bounds are tight (see figure).

Moision, Bruce↗

Addressing Over-Solving in Multiphysics Codes with Nested Solvers

Examples of multiphysics problems in the field of nuclear engineering are numerous. For light water reactors the coupling of neutronics with thermal-hydraulics is the most predominant. Often this coupling is modeled by combining existing codes in a Picard Iteration scheme, that is, by solving one physics then using that answer to solve the other and iterating until both answers stabilize. However, simply solving to a high precision on every Picard (multiphysics) iteration is much less efficient than progressively solving to higher precisions. This unneeded work is known as over-solving. Over-solving in single-physics solvers has been studied previously for the Newton method and Chebyshev iteration. Both of these methods solve an inner linear problem that determines the next update step for the outer loop. If the inner problem is solved to a high precision in every outer iteration, the result will be substantially more computational expense (over-solving) and a higher probability of reaching the 'wrong' solution. Methods for reducing over-solving in partitioned multiphysics codes have only been developed recently. This work introduces further improvements, including an investigation of over-solving methods on both the multiphysics and single-physics levels.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Optimization methods and silicon solar cell numerical models

The goal of this project is the development of an optimization algorithm for use with a solar cell model. It is possible to simultaneously vary design variables such as impurity concentrations, front junction depth, back junctions depth, and cell thickness to maximize the predicted cell efficiency. An optimization algorithm has been developed and interfaced with the Solar Cell Analysis Program in 1 Dimension (SCAPID). SCAPID uses finite difference methods to solve the differential equations which, along with several relations from the physics of semiconductors, describe mathematically the operation of a solar cell. A major obstacle is that the numerical methods used in SCAPID require a significant amount of computer time, and during an optimization the model is called iteratively until the design variables converge to the value associated with the maximum efficiency. This problem has been alleviated by designing an optimization code specifically for use with numerically intensive simulations, to reduce the number of times the efficiency has to be calculated to achieve convergence to the optimal solution. Adapting SCAPID so that it could be called iteratively by the optimization code provided another means of reducing the cpu time required to complete an optimization. Instead of calculating the entire I-V curve, as is usually done in SCAPID, only the efficiency is calculated (maximum power voltage and current) and the solution from previous calculations is used to initiate the next solution.

Girardini, K.↗

Optimization methods and silicon solar cell numerical models

An optimization algorithm for use with numerical silicon solar cell models was developed. By coupling an optimization algorithm with a solar cell model, it is possible to simultaneously vary design variables such as impurity concentrations, front junction depth, back junction depth, and cell thickness to maximize the predicted cell efficiency. An optimization algorithm was developed and interfaced with the Solar Cell Analysis Program in 1 Dimension (SCAP1D). SCAP1D uses finite difference methods to solve the differential equations which, along with several relations from the physics of semiconductors, describe mathematically the performance of a solar cell. A major obstacle is that the numerical methods used in SCAP1D require a significant amount of computer time, and during an optimization the model is called iteratively until the design variables converge to the values associated with the maximum efficiency. This problem was alleviated by designing an optimization code specifically for use with numerically intensive simulations, to reduce the number of times the efficiency has to be calculated to achieve convergence to the optimal solution.

Girardini, K.↗