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At least 505 records · Page 28

Finite element simulation of temperature dependent free surface flows

The method of Engelman and Sani (1984) for a finite-element simulation of incompressible surface flows with a free and/or moving fluid interface, such as encountered in crystal growth and coating and polymer technology, is extended to temperature-dependent flows, including the effect of temperature-dependent surface tension. The basic algorithm of Saito and Scriven (1981) and Ruschak (1980) has been generalized and implemented in a robust and versatile finite-element code that can be employed with relative ease for the simulation of free-surface problems in complex geometries. As a result, the costly dependence on the Newton-Raphson algorithm has been eliminated by replacing it with a quasi-Newton iterative method, which nearly retains the superior convergence properties of the Newton-Raphson method.

Engelman, M. S.↗

A Least-Squares Finite Element Method for Electromagnetic Scattering Problems

The least-squares finite element method (LSFEM) is applied to electromagnetic scattering and radar cross section (RCS) calculations. In contrast to most existing numerical approaches, in which divergence-free constraints are omitted, the LSFF-M directly incorporates two divergence equations in the discretization process. The importance of including the divergence equations is demonstrated by showing that otherwise spurious solutions with large divergence occur near the scatterers. The LSFEM is based on unstructured grids and possesses full flexibility in handling complex geometry and local refinement Moreover, the LSFEM does not require any special handling, such as upwinding, staggered grids, artificial dissipation, flux-differencing, etc. Implicit time discretization is used and the scheme is unconditionally stable. By using a matrix-free iterative method, the computational cost and memory requirement for the present scheme is competitive with other approaches. The accuracy of the LSFEM is verified by several benchmark test problems.

Wu, Jie↗

Efficient Implementation of an Optimal Interpolator for Large Spatial Data Sets

Interpolating scattered data points is a problem of wide ranging interest. A number of approaches for interpolation have been proposed both from theoretical domains such as computational geometry and in applications' fields such as geostatistics. Our motivation arises from geological and mining applications. In many instances data can be costly to compute and are available only at nonuniformly scattered positions. Because of the high cost of collecting measurements, high accuracy is required in the interpolants. One of the most popular interpolation methods in this field is called ordinary kriging. It is popular because it is a best linear unbiased estimator. The price for its statistical optimality is that the estimator is computationally very expensive. This is because the value of each interpolant is given by the solution of a large dense linear system. In practice, kriging problems have been solved approximately by restricting the domain to a small local neighborhood of points that lie near the query point. Determining the proper size for this neighborhood is a solved by ad hoc methods, and it has been shown that this approach leads to undesirable discontinuities in the interpolant. Recently a more principled approach to approximating kriging has been proposed based on a technique called covariance tapering. This process achieves its efficiency by replacing the large dense kriging system with a much sparser linear system. This technique has been applied to a restriction of our problem, called simple kriging, which is not unbiased for general data sets. In this paper we generalize these results by showing how to apply covariance tapering to the more general problem of ordinary kriging. Through experimentation we demonstrate the space and time efficiency and accuracy of approximating ordinary kriging through the use of covariance tapering combined with iterative methods for solving large sparse systems. We demonstrate our approach on large data sizes arising both from synthetic sources and from real applications.

Memarsadeghi, Nargess↗

Nonperturbative analysis of field theories quantized on the light cone (Final Scientific Report for ER41087)

The primary focus of the work was the development of methods for the nonperturbative solution of quantum chromodynamics (QCD) in a form that yields wave functions for the eigenstates, from which hadronic properties can be computed. The principal approach was to use a light-front Hamiltonian formulation. In light-front coordinates, t+z/c plays the role of time, with t the ordinary time, z a space direction, and c the speed of light. This leads to a relativistic formulation that retains useful characteristics of nonrelativistic treatments. A bound state of many constituents can be represented by wave functions that define probabilities for each possible arrangement of internal momenta. These functions satisfy integral equations that can be approximated numerically to yield a matrix representation. The matrix problem can be solved by iterative methods. The approximate wave functions can then be used to compute properties of the bound state. Methods have been developed for model theories and gauge theories, including quantum electrodynamics and theories that are supersymmetric. The work has required the development of new numerical algorithms and computer codes for singular integral equations and eigenvalue problems. A key aspect of the work is the construction of practical procedures for nonperturbative regularization and renormalization. Two methods of regularization have been studied. One is the addition of heavy Pauli--Villars (PV) particles to the Lagrangian, with their metrics and couplings tuned to provide the necessary cancellations in the regularization. The other method of regularization is the addition of supersymmetric partners, to extend a theory to a supersymmetric form. The supersymmetric theories were solved by the supersymmetric discrete light-cone quantization (SDLCQ) method. The most significant accomplishments of the project were the SDLCQ calculation of direct evidence for a Maldacena duality conjecture, construction of a practical light-front quantization for QED in an arbitrary covariant gauge, and invention of the light-front coupled-cluster method, designed to eliminate the need for Fock-space truncations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Fundamental Improvement of a Convergence Test for Iterative Strain-Gage Balance Load Predictions

A fundamental improvement of a convergence test for wind tunnel strain-gage balance load iterations was developed. The improvement became necessary because incorrect test results were obtained whenever the original test was applied to multi-component balances with large load capacity differences. The original test was first published in NASA TN D-6860. It uses an upper bound of the Lipschitz constant to assess convergence characteristics of balance load predictions whenever the Iterative Method is applied. The Lipschitz constant is a function of the partial derivatives of each balance load component with respect to all other load components. Unfortunately, the original definition of the convergence test overlooked the fact that the Lipschitz constant is a dimensionless quantity and that the partial derivative of one load component with respect to another load component is not always dimensionless. Therefore, an improvement of the original test was successfully developed that uses load capacities to make all inputs for the calculation of the Lipschitz constant dimensionless before use. Results from the calibration data analysis of a six-component force balance and a five-component semi-span balance are used to illustrate the application of the improved load iteration convergence test.

Strain-Gage Balance↗

Material nonlinear analysis via mixed-iterative finite element method

The performance of elastic-plastic mixed-iterative analysis is examined through a set of convergence studies. Membrane and bending behaviors are tested using 4-node quadrilateral finite elements. The membrane result is excellent, which indicates the implementation of elastic-plastic mixed-iterative analysis is appropriate. On the other hand, further research to improve bending performance of the method seems to be warranted.

Sutjahjo, Edhi↗

A Lanczos algorithm for vibration, suckling and termal analysis

This paper reviews an eigensolver algorithm based on the Lanczos Method for vibration, buckling and thermal analysis. The original code was written for inclusion in the Computational Mechanics Testbed (COMET), a general purpose finite element code. A portable version of the Lanczos code that is optimized for high-performance supercomputers has been developed. Special features of the algorithm include the capability to compute rigid body modes, thermal modes and Lanczos vectors that are derived from the applied load vector. The latter is necessary when using the Lanczos vectors as reduced-basis vectors in transient structural response and transient heat conduction calculations. The modularity of the code allows the user the option of including the most up-to-date utilities, such as the equation solver best suited for the application. The algorithm is discussed in detail and results of several applications are presented. Timing results for a vibration application indicate that the Lanczos algorithm is twenty times faster than the subspace iteration method which has been extensively used in the past.

Bostic, Susan W.↗

Pre-commercial Demonstration of Direct Non-iterative State Estimator for Operational Use of Synchrophasor Management Systems

The objective of this project was to demonstrate functionality and performance of a Direct Non-iterative State Estimator (DNSE) integrated with NYPA’s Energy Management System (EMS) and with enhanced Real Time Dynamics Monitoring System (RTDMS) synchrophasor platform from Electric Power Group (EPG). DNSE is designed to overcome a major obstacle to operational use of Synchro-Phasor Management Systems (SPMS) by providing to synchrophasor management systems (SPMS) applications a consistent and a complete synchrophasor data foundation in the same way that a traditional EMS State Estimator (SE) provides to EMS applications. Specifically, DNSE is designed to use synchrophasor measurements collected by a central PDC, Supervisory Control and Data Acquisition (SCADA) measurements, and Energy Management System (EMS) network model, to obtain the complete state of the utility’s operating model at rates that are close to the synchrophasor data rates. In this way, the system is comprehensive in that it does not only cover the part of the network that is “visible” via synchrophasors, but also the part that is only “visible” through the SCADA measurements. Visualization needs associated with the use of DNSE results are fulfilled through suitably enhanced Real Time Dynamics Monitoring System (RTDMS), with the enhancements implemented by EPG. This project had the following goals in mind: To advance the deployment of commercial grade DNSE software application that relies on synchrophasor and SCADA data ; Apply DNSE at other utilities, to address a generic and fundamental need for “clean” operational data for synchrophasor applications; Provide means for “live” estimated data access by control system operators; Enhance potential for situational awareness through full system operational model coverage; Sub-second execution rate of the Direct Non-iterative State Estimator, eventually at a near-phasor data rate execution speed, i.e. < 0.1 sec. Anticipated benefits from this projects are: Enhanced reliability and improvements in the economic efficiency of bulk power system planning and operations; Providing “clean” data to other synchrophasor applications; Enhancement of situational awareness by providing the full operational model updated at near synchrophasor rate; A production-grade software tool that incorporate synchrophasor and SCADA data; Provides a basis for development of next generation monitoring and control applications, based on both SCADA and PMU data. Quanta Technology (QT) team worked in collaboration with Electric Power Group (EPG) whose team has enhanced its commercial Real Time Dynamics Monitoring System (RTDMS) to accommodate the requirements posed by DNSE application. EPG also provided its ePDC and Model-less Data Conditioning (PDVC) software for integration with DNSE+. QT developed the system requirements for DNSE; developed system architecture and defined interfaces between internal DNSE components. The core DNSE algorithm with all surrounding interfaces was named DNSE+. Since the DNSE development was done in a simulated system environment, QT used its PMU simulator that was enhanced during this project for development and factory acceptance testing (FAT). SCADA data in this stage was simulated by commercial PSS/e software. The output of DNSE are estimates of System states in C37.118-2 format, sent to RTDMS for further processing and display. As the number of these states is large, it was necessary to expand the C37.111-2 standard to accommodate large data sets. This enhancement was implemented in RTDMS. The demonstration of pre-production DNSE technology was done at NYPA using streaming field data from NYPA PMUs and from its RTUs through their SCADA system. NYPA provided ICCP interface as well as Common Information Model (CIM). The relevance of the DNSE+ application is that it provides state estimation of the power system based on hybrid set of data, consisting of both available PMU data and SCADA measurements. As this is a direct, non-iterative method of calculation of the system states, if does not suffer from convergence issues which is potential problem for conventional state estimators. Also, it can take any available PMU measurements, so it does not need to have a high percentage of PMU coverage needed in the case of Linear State Estimator. As the DNSE calculates synchrophasors of the system states (both phase and absolute value) as sub-second rate, this application can provide a basis for development of next generation of applications based both on SCADA and PMU data.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Distributionally Robust Partially Observable Markov Decision Process with Moment-Based Ambiguity

In this paper, we consider a distributionally robust partially observable Markov decision process (DR-POMDP), where the distribution of the transition-observation probabilities is unknown at the beginning of each decision period, but their realizations can be inferred using side information at the end of each period after an action being taken. We build an ambiguity set of the joint distribution using bounded moments via conic constraints and seek an optimal policy to maximize the worst-case (minimum) reward for any distribution in the set. We show that the value function of DR-POMDP is piecewise linear convex with respect to the belief state and propose a heuristic search value iteration method for obtaining lower and upper bounds of the value function. We conduct numerical studies and demonstrate the computational performance of our approach via testing instances of a dynamic epidemic control problem. Our results show that DR-POMDP can produce more robust policies under misspecified distributions of transition-observation probabilities as compared to POMDP but has less costly solutions than robust POMDP. The DR-POMDP policies are also insensitive to varying parameter in the ambiguity set and to noise added to the true transition-observation probability values obtained at the end of each decision period.

97 MATHEMATICS AND COMPUTING↗

ESTABLISHING ROCK OUTCROP TIME SERIES AT VARIOUS DEPTHS IN A NONLINEAR SOIL COLUMN

Nonlinear soil-structure interaction (NLSSI) analysis methods are currently being developed at Idaho National Laboratory (INL). Appendix B in ASCE 4 (2016) includes a framework for performing NLSSI analysis. For NLSSI analysis to be widely implemented in industry, it is important to demonstrate that accurate response in a dynamically loaded, nonlinear soil column can be produced. In performing NLSSI analysis, one approach is to consider vertically propagating shear and compressive waves that pass through a nonlinear soil column and into a structure. Using finite element techniques, the structure can be placed in a finite volume of nonlinear soil with a rock outcrop seismic time series applied to the bottom of the nonlinear soil. The necessary depth of the nonlinear soil mesh is dependent on the vertical soil stiffness when the model is in static and dynamic equilibrium. Run time, and therefore size of the meshed soil domain, is an important consideration when developing the NLSSI model. An approach is presented in this paper that establishes compatible rock outcrop seismic time series for reduced nonlinear soil mesh depths. To apply the approach, an example is developed using a reasonable soil column with a reasonable top-of-soil response spectrum. The approach is an iterative method which is applied in two steps. The first step is used to establish a reasonable rock outcrop time series at the highest depth considered. The second step is used to establish compatible rock outcrop time series at shallower depths.

42 ENGINEERING↗

Ordering of Trotterization: Impact on Errors in Quantum Simulation of Electronic Structure

Trotter–Suzuki decompositions are frequently used in the quantum simulation of quantum chemistry. They transform the evolution operator into a form implementable on a quantum device, while incurring an error—the Trotter error. The Trotter error can be made arbitrarily small by increasing the Trotter number. However, this increases the length of the quantum circuits required, which may be impractical. It is therefore desirable to find methods of reducing the Trotter error through alternate means. The Trotter error is dependent on the order in which individual term unitaries are applied. Due to the factorial growth in the number of possible orderings with respect to the number of terms, finding an optimal strategy for ordering Trotter sequences is difficult. In this paper, we propose three ordering strategies, and assess their impact on the Trotter error incurred. Initially, we exhaustively examine the possible orderings for molecular hydrogen in a STO-3G basis. We demonstrate how the optimal ordering scheme depends on the compatibility graph of the Hamiltonian, and show how it varies with increasing bond length. We then use 44 molecular Hamiltonians to evaluate two strategies based on coloring their incompatibility graphs, while considering the properties of the obtained colorings. We find that the Trotter error for most systems involving heavy atoms, using a reference magnitude ordering, is less than 1 kcal/mol. Relative to this, the difference between ordering schemes can be substantial, being approximately on the order of millihartrees. The coloring-based ordering schemes are reasonably promising—particularly for systems involving heavy atoms—however further work is required to increase dependence on the magnitude of terms. Finally, we consider ordering strategies based on the norm of the Trotter error operator, including an iterative method for generating the new error operator terms added upon insertion of a term into an ordered Hamiltonian.

97 MATHEMATICS AND COMPUTING↗

Real-Time Adaptive Drag Minimization Wind Tunnel Investigation of a Flexible Wing with Variable Camber Continuous Trailing Edge Flap System

This paper reports the results of a recently completed real-time adaptive drag minimization wind tunnel investigation of a highly flexible wing wind tunnel model equipped with the Variable Camber Continuous Trailing Flap (VCCTEF) technology at the University of Washington Aeronautical Laboratory (UWAL). The wind tunnel investigation is funded by NASA SBIR Phase II contract with Scientific Systems Company, Inc. (SSCI) and University of Washington (UW) as a subcontractor. The wind tunnel model is a sub-scale Common Research Model (CRM) wing constructed of foam core and fiberglass skin and is aeroelastically scaled to achieve a wing tip deflection of 10% of the wing semi-span which represents a typical wing tip deflection for a modern transport such as Boeing 787. The jig-shape twist of the CRM wing is optimized using a CART3D aero-structural model to achieve the minimum induced drag for the design cruise lift coefficient of 0.5. The wing is equipped with two chord wise cambered segments for each of the six span wise flap sections for a total of 12 individual flap segments that comprise the VCCTEF system. Each of the 12 flap segments is actively controlled by an electric servo-actuator. The real-time adaptive drag optimization strategy includes an on-board aerodynamic model identification, a model excitation, and a real-time drag optimization. The on-board aerodynamic model is constructed parametrically as a function of the angle of attack and flap positions to model the lift and drag coefficients of the wing. The lift coefficient models include a linear model and a second-order model. The drag coefficient models include a quadratic model and a higher-order up to 6th-order model to accurately model the drag coefficient at high angles of attack. The onboard aerodynamic model identification includes a recursive least-squares (RLS) algorithm and a batch least-squares (BLS) algorithm designed to estimate the model parameters. The model excitation method is designed to sample the input set that comprises the angle of attack and the flap positions. Three model excitation methods are developed: random excitation method, sweep method, and iterative angle-of-attack seeking method. The real-time drag optimization includes a generic algorithm developed by SSCI and several optimization methods developed by NASA which include a second-order gradient Newton-Raphson optimization method, an iterative gradient optimization method, a pseudo-inverse optimization method, an analytical optimization method, and an iterative refinement optimization method. The first wind tunnel test entry took place in September 2017. This test revealed major hardware issues and required further redesign of the flap servo mechanisms. The second test entry took place in April 2018. However, the test was not successful due to the issues with the onboard aerodynamic model identification RLS algorithm which incorrectly identified model parameters. This test also provides an experimental comparison study between the VCCTEF and a variable camber discrete trailing edge flap (VCDTEF) without the elastomer transition mechanisms. The experimental result confirms the benefit of the VCCTEF which produces lower drag by 5% than the VCDTEF. The third and final test entry took place in June 2018 after the issues with the RLS algorithm have been identified and corrected. Additional improvements were implemented. These include the BLS algorithm, the iterative angle-of-attack seeking method, the iterative gradient optimization method, and the pseudo-inverse optimization method. The test objectives were successfully demonstrated as the real-time drag optimization identifies several optimal solutions at off-design lift coefficients. The iterative gradient optimization method is found to achieve up to 4.7% drag reduction for the off-design lift coefficient of 0.7. The pseudo-inverse optimization method which does not require the drag coefficient model is found to be quite effective in reducing drag. Up to 9.4% drag reduction for the off-design lift coefficient of 0.7 is achieved with the pseudo-inverse optimization method. The wind tunnel investigation demonstrates the potential of real-time drag optimization technology. Several new capabilities are developed that could enable future adaptive wing technologies for flexible wings equipped with drag control devices such as the VCCTEF.

Drag Optimization↗

Application of HRGS for forensic characterization of uranium oxides, pure uranium metals and uranium alloys

A nondestructive iterative method for uranium-bearing material characterization with HRGS developed earlier in (J. appl. Rad. Isotopes, 166 (2020) 109433) is applied to determine matrix densities and uranium isotope masses of a variety of uranium materials, namely uranium ore, UO 2 and U 3 O 8 powders, fuel elements in the form of UO2 microspheres, uranium metal and uranium alloys. It is shown that U 3 O 8 powders with uranium mass fraction of about 84% can be distinguished from the powders of UO 2 with uranium mass fraction of about 87%; uranium products in the form of liquid or loose powder with matrix density of 0.5-2.0 g/cm 3 can be distinguished from uranium products in the form of compacted fuel elements with matrix density of 6.0-10.0 g/cm 3 and from pure metal uranium and uranium alloys with matrix density of 14.0- 19.0 g/cm 3 . In fuel microspheres based on UO2 the uranium mass fraction 88.02% measured by HRGS is consistent, within the measurement uncertainties, with the results of isotope dilution mass spectrometry 87.76±0.64 % and also is confirmed by X-ray diffraction technique. The uranium mass fraction of the uranium ore estimated as 0.08% by HRGS is consistent, within the measurement uncertainties, with the value 0.09±0.01% determined with WDXRF. Densities of two different uranium metal samples, estimated as 18.42 g/cm 3 and 19.33 g/cm 3 by HRGS are consistent with values 18.24±0.55 g/cm 3 and 18.86±0.59 g/cm 3 , respectively, obtained by the gas pycnometry technique.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Adaptive Variational Quantum Imaginary Time Evolution Approach for Ground State Preparation

Abstract An adaptive variational quantum imaginary time evolution (AVQITE) approach is introduced that yields efficient representations of ground states for interacting Hamiltonians on near‐term quantum computers. It is based on McLachlan's variational principle applied to imaginary time evolution of variational wave functions. The variational parameters evolve deterministically according to equations of motions that minimize the difference to the exact imaginary time evolution, which is quantified by the McLachlan distance. Rather than working with a fixed variational ansatz, where the McLachlan distance is constrained by the quality of the ansatz, the AVQITE method iteratively expands the ansatz along the dynamical path to keep the McLachlan distance below a chosen threshold. This ensures the state is able to follow the quantum imaginary time evolution path in the system Hilbert space rather than in a restricted variational manifold set by a predefined fixed ansatz. AVQITE is used to prepare ground states of H 4 , H 2 O, and BeH 2 molecules, where it yields compact variational ansätze and ground state energies within chemical accuracy. Polynomial scaling of circuit depth with system size is shown through a set of AVQITE calculations of quantum spin models. Finally, quantum Lanczos calculations are demonstrated alongside AVQITE without additional quantum resource costs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Diagonal and circulant or skew-circulant splitting preconditioners for spatial fractional diffusion equations

We propose three new preconditioners: diagonal and optimal-circulant splitting preconditioner, diagonal and skew-circulant splitting preconditioner, and diagonal and optimal-skew-circulant splitting preconditioner for solving the diagonal-plus-Toeplitz linear system discretized from the spatial fractional diffusion equations. Theoretical analysis shows that these three preconditioners can make the eigenvalues of the preconditioned matrices be clustered around 1, especially when the grids of the discretizations are refined. These results coincide with the one about the diagonal and circulant splitting preconditioner constructed recently by Bai et al. (Numer Linear Algebra Appl 24:e2093, 2017). Numerical experiments exhibit that the proposed preconditioners can significantly improve the convergence of the Krylov subspace iteration methods like GMRES and BiCGSTAB, and they outperform the diagonal and circulant splitting preconditioner as well.

97 MATHEMATICS AND COMPUTING↗

Nonparametric, data-based kernel interpolation for particle-tracking simulations and kernel density estimation

Traditional interpolation techniques for particle tracking include binning and convolutional formulas that use pre-determined (i.e., closed-form, parameteric) kernels. In many instances, the particles are introduced as point sources in time and space, so the cloud of particles (either in space or time) is a discrete representation of the Green’s function of an underlying PDE. As such, each particle is a sample from the Green’s function; therefore, each particle should be distributed according to the Green’s function. In short, the kernel of a convolutional interpolation of the particle sample “cloud” should be a replica of the cloud itself. This idea gives rise to an iterative method by which the form of the kernel may be discerned in the process of interpolating the Green’s function. When the Green’s function is a density, this method is broadly applicable to interpolating a kernel density estimate based on random data drawn from a single distribution. We formulate and construct the algorithm and demonstrate its ability to perform kernel density estimation of skewed and/or heavy-tailed data including breakthrough curves.

42 ENGINEERING↗

The influence of external fields on the energy of two interacting electrons in a quantum dot

In this paper, the effects of both an external electric field and an external magnetic field on the energy of two interacting electrons in a two-dimensional parabolic quantum dot are investigated for various quantum states (n,|m|) in the framework of the asymptotic iteration method. It is seen that the energy eigenvalues increase monotonically with increasing electric and magnetic field strengths in the weak- and strong-field regimes. However, the behavior is slightly different in the two regimes. Whereas the energy values increase linearly in the low-electric-field regime, they increase much more than linearly in the strong-field regime. This paper demonstrates that it is possible to obtain the energy eigenvalues of two electrons in a two-dimensional parabolic quantum dot not only for cases with and without an electric field and with and without a magnetic field, but also for cases where magnetic and electric fields (either strong or weak) are present simultaneously. - Highlights: Black-Right-Pointing-Pointer The energy eigenvalues of two electrons in a 2D quantum dot in external electric and magnetic fields are discussed. Black-Right-Pointing-Pointer The effects of the fields on the energies are obtained for strong and weak fields. Black-Right-Pointing-Pointer The energies increase monotonically with increasing field. Black-Right-Pointing-Pointer The increase in the energies in weak fields has a different behavior from that in strong fields. Black-Right-Pointing-Pointer The method used here is very efficient for discovering the effects of external fields on different states.

77 NANOSCIENCE AND NANOTECHNOLOGY↗