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At least 235 records · Page 13

Electron Coherence and Interactions in Nanostructures (Final Report)

The goal of this program was to develop the tools of quantum many-body theory suitable for studying electronic properties of nanostructures, to apply them to recent or contemporaneous experiments, and to chart the directions of future development in the physics of low-dimensional quantum materials and devices. Over the duration of this Program, we introduced and developed the notion of Nonlinear Luttinger liquid, which is viewed by peers as one of a few major developments in the theory of one-dimensional quantum liquids since the notion of Tomonaga-Luttinger liquids was introduced by Tomonaga in 1950. Later, motivated by the raise of the ideas of topological quantum computing, we contributed to the theory of structure and dynamics of Majorana states in superconducting devices. In parallel, we worked to understand the sources of decoherence of experimentally-implemented superconducting qubits. Over time, we developed a comprehensive theory of the qubit relaxation by quasiparticles. This theory is widely used in the interpretation of experiments and in developing practical ways to mitigate the qubit decoherence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

iSPECTRON: a simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software

We introduce iSPECTRON, an open source (under the Educational Community License version 2.0) program that parses data from common quantum chemistry software (NWChem, OpenMolcas, Gaussian, Cobramm, etc.), produces the input files for the simulation of linear and nonlinear spectroscopy of molecules with the Spectron code, and analyzes the spectra with a broad range of tools. Vibronic spectra are expressed in term of the electronic eigenstates, obtained through quantum chemistry computations, and vibrational/bath effects are incorporated in the framework of the displaced harmonic oscillator model, where all required quantities are computed at the Franck-Condon point. The code capabilities are illustrated by simulating linear absorption, transient absorption and two dimensional electronic spectra of the pyrene molecule. Two levels of electronic structure theory, TDDFT (with NWChem) and RASSCF/RASPT2 (with OpenMolcas), are compared where possible. Acknowledgements: F.S., A.N., D.R.N., N.G., S.M, M.G. acknowledge support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division under Award Nos. DE-SC0019484, KC-030103172684. The Spectron code was developed with support from the National Science Foundation (Grant CHE- 1953045). This research benefited from computational resources provided by EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at PNNL. PNNL is operated by Battelle Memorial Institute for the United States Department of Energy under DOE Contract No. DE-AC05-76RL1830.

Segatta, Francesco↗

Using Filter Methods to Guide Convergence for ADMM, with Applications to Nonnegative Matrix Factorization Problems

Nonconvex, nonlinear optimization problems arise naturally in parameter fitting and machine learning. While augmented Lagrangian methods have demonstrated robust convergence for classes of these problems, their convergence for block updates has been relatively unexplored outside of the context of the alternating direction method of multipliers (ADMM). ADMM has seen extensive use in these applications, but may exhibit uncertain convergence behavior in many practical nonconvex settings, and struggles with general nonlinear constraints. In contrast, filter methods have proved effective in enforcing convergence for sequential quadratic programming methods and interior point methods with feasibility criteria. We develop an ADMM-filter method for highly nonlinear and nonconvex problems. Here, we show convergence under mild assumptions for several types of coordinate descent schemes, and demonstrate our algorithm on nonnegative matrix factorization and completion problems in imaging and chemical spectrum analysis.

Nonconvex optimization↗

A high-precision instrument for analyzing nonlinear dynamic behavior of bearing cage

The high-precision ball bearing is fundamental to the performance of complex mechanical systems. As the speed increases, the cage behavior becomes a key factor in influencing the bearing performance, especially life and reliability. This paper develops a high-precision instrument for analyzing nonlinear dynamic behavior of the bearing cage. The trajectory of the rotational center and non-repetitive run-out (NRRO) of the cage are used to evaluate the instability of cage motion. This instrument applied an aerostatic spindle to support and spin test the bearing to decrease the influence of system error. Then, a high-speed camera is used to capture images when the bearing works at high speeds. A 3D trajectory tracking software TEMA Motion is used to track the spot which marked the cage surface. Finally, by developing the MATLAB program, a Lissajous’ figure was used to evaluate the nonlinear dynamic behavior of the cage with different speeds. The trajectory of rotational center and NRRO of the cage with various speeds are analyzed. The results can be used to predict the initial failure and optimize cage structural parameters. In addition, the repeatability precision of instrument is also validated. In the future, the motorized spindle will be applied to increase testing speed and image processing algorithms will be developed to analyze the trajectory of the cage.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Waste management under multiple complexities: Inexact piecewise-linearization-based fuzzy flexible programming

Highlights: Black-Right-Pointing-Pointer Inexact piecewise-linearization-based fuzzy flexible programming is proposed. Black-Right-Pointing-Pointer It's the first application to waste management under multiple complexities. Black-Right-Pointing-Pointer It tackles nonlinear economies-of-scale effects in interval-parameter constraints. Black-Right-Pointing-Pointer It estimates costs more accurately than the linear-regression-based model. Black-Right-Pointing-Pointer Uncertainties are decreased and more satisfactory interval solutions are obtained. - Abstract: To tackle nonlinear economies-of-scale (EOS) effects in interval-parameter constraints for a representative waste management problem, an inexact piecewise-linearization-based fuzzy flexible programming (IPFP) model is developed. In IPFP, interval parameters for waste amounts and transportation/operation costs can be quantified; aspiration levels for net system costs, as well as tolerance intervals for both capacities of waste treatment facilities and waste generation rates can be reflected; and the nonlinear EOS effects transformed from objective function to constraints can be approximated. An interactive algorithm is proposed for solving the IPFP model, which in nature is an interval-parameter mixed-integer quadratically constrained programming model. To demonstrate the IPFP's advantages, two alternative models are developed to compare their performances. One is a conventional linear-regression-based inexact fuzzy programming model (IPFP2) and the other is an IPFP model with all right-hand-sides of fussy constraints being the corresponding interval numbers (IPFP3). The comparison results between IPFP and IPFP2 indicate that the optimized waste amounts would have the similar patterns in both models. However, when dealing with EOS effects in constraints, the IPFP2 may underestimate the net system costs while the IPFP can estimate the costs more accurately. The comparison results between IPFP and IPFP3 indicate that their solutions would be significantly different. The decreased system uncertainties in IPFP's solutions demonstrate its effectiveness for providing more satisfactory interval solutions than IPFP3. Following its first application to waste management, the IPFP can be potentially applied to other environmental problems under multiple complexities.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Failure of wooden sandwich beam reinforced with glass/epoxy faces

The mechanical properties and the failure of wooden beam strengthened with two faces from glass/epoxy composite and a wooden beam without strengthening was studied. Stresses and deflections on both beams, which are imposed in three point bending loading. On the idealized geometry of the specimens with detailed nonlinear orthotropic analysis was performed with a finite elements program. The failure study of the wooden beams was performed, applying the criterion of Tsai-Hill. The shear strength of the adhesive was taken into account. All the specimens were tested with three point bending loading and the experimental results were compared to those of the theoretical approach with the finite elements analysis. Comparing the results, the advantage of strengthened wooden beam against the simple wooden beam becomes obvious. Theoretical predictions were in good agreement with experimental results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Impact of K-factor on Short Circuit Program Convergence for Inverter-Based Resources during Faults

Classical short-circuit programs that linearize the power network are no longer applicable for inverter based resources (IBRs), necessitating an iterative approach. Phasor domain programs can model the IBRs using an iterative approach considering nonlinear fault responses. In phasor domain models, the IBR can be modeled as a voltage controlled current source (VCCS) in tabular form with positive, negative, and zero sequence information for balanced and unbalance short-circuit faults. In the VCCS modeling of the IBR, positive and negative incremental reactive current, also known as the k-factor, plays an important role in short circuit program convergence. In this work, a few approaches: conventional VCCS modeling with a k-factor of 2, conventional VCCS modeling with a k-factor of 2 with modified pre-fault voltages, VCCS characteristics based on the power flow solution with a k-factor of 2, and VCCS characteristics based on the power flow solution with a k-factor of 1 are investigated for short circuit program convergence under higher IBR penetration. The IEEE 39 bus New England Test System is taken as the test system, and simulations are carried out in PSS®CAPE 15.0.26 simulation software. Simulation results demonstrate that IBR penetration is higher for the VCCS model, which corresponds to the power flow solution with k-factor 1, compared to other approaches.

42 ENGINEERING↗

Allocation and Operation of A Hydropneumatic Energy Storage with Building Microgrid

Behind-meter application for a recently invented hydropneumatic Ground-Level Integrated Diverse Energy Storage (GLIDES) is focused in this research. Considering possible uncertainties from solar radiation and electricity load in a building microgrid, two-stage stochastic programming is adopted for 15-min operation and a mixed-integer nonlinear stochastic model is built with integrated energy systems of GLIDES, solar panel and power generating unit. In order to make the model computationally tractable, we use sample average approximate method to decrease associated complexity with sample size and improve solving efficiency. The experimental results in deterministic and stochastic operation indicate that best candidate solution from SAA are superior to the solution from expected value problem in terms of optimality gap and variance.

24 POWER TRANSMISSION AND DISTRIBUTION↗

PipeSight: A High-Performance Computing Platform for Pipeline Integrity Management

The Phase I feasibility study completed as part of this project has led to a number of innovative technologies being developed and has laid the foundation for a successful Phase II effort to commercialize a platform for managing the integrity of pipelines for the damage mechanisms of the new, hybrid-energy based economy. To ground the development efforts and direction of the project, an extensive market research and customer discovery effort was undertaken early in Phase I. Through this effort, a number of pipeline owners and operators were interviewed, and the following key findings were discovered about the pipeline industry: • Small pipeline operators do not have the central engineering groups necessary to perform their own independent analysis of inspection data, but instead rely on summarized tally sheets provided to them by inspection service providers. • The time it takes to go from an inspection to a completed engineering assessment, even for small segments of pipeline, can take anywhere from 30-120 days. During this delay, critical threats can (and have been known to) cause failures. • Uncertainty is often not accounted for in the assessment of pipeline integrity. The tally sheets provided by third-party service providers are almost always deterministic in nature, identifying threats that present a concern only to the current (not the future) integrity of the pipeline. • It is uncommon to apply the latest technologies to perform advanced assessments of damaged pipelines. There is a desire to use more advanced analysis capabilities to assess threats. Many pipeline operators indicated that they would often excavate a pipeline to perform an inspection and find that the damage was not as bad as they anticipated, thus using limited resources unnecessarily. Companies are not consistent in their use of inspection data to determine corrosion rates, and those that do only calculate deterministic corrosion rates. • The industry has prominently relied on time-based inspections but has recently started to transition to risk-based inspections. However, there appears to be no uniform guidance on how to do so while properly accounting for all sources of uncertainty. • Companies are not storing inspection data in a manner that allows for the ready determination of temporal trends. • Predictive maintenance principles and practices are beginning to be used by early adopters • Some pipelines are being re-purposed to transport different process fluids than they were designed for, e.g., H 2 and CO 2 rich process streams to serve the new hybrid-energy based economy, which are presenting new integrity concerns for the existing pipeline network that crisscrosses the United States. As a result of these discoveries, we were able to target the development efforts in Phase I to best serve the needs of the industry. In Phase I, we developed a way to correlate multiple large-scale scans of the pipeline to determine a probabilistic corrosion rate that accounts for all sources of error and uncertainty in the inspection process. This probabilistic corrosion rate can be used to predict the future thickness distribution of the pipe wall. We demonstrate how this analysis may be performed in an analytical fashion and has been implemented in such a manner that it can be readily distributed using GPU computing through integration of the Kokkos programming model. We also make a very novel extension of the analytical corrosion rate model to Bayesian Networks (an explainable AI technique) that can account for non-parametric distributions of corrosion rates. With the predictions made above for the probabilistic corrosion rate and corresponding future distribution of the pipe wall thickness, we can assess the integrity of the pipeline through the use of a probabilistic engineering assessment. We developed a novel screening data analysis approach that can rapidly identify ‘hotspots’ (local thin areas) where the integrity of the pipeline is a concern. Once more, we implemented this screening approach in C++ to leverage GPU computing via the Kokkos programming model. After the critical hotspots are identified, we developed a program that can automatically generate an advanced finite element model of the damaged regions. Since the number of damaged regions that require advanced analysis can number in the thousands, we integrated an open-source container-native workflow engine for orchestrating parallel jobs on the cloud. Initially, these advanced numerical models were only designed to account for loading due to internal pressure. However, in a slight pivot from the initial Phase I proposal, we developed a complete pipe stress analysis program (called Simflex) which can simulate the complete pipeline and its response to thermal expansion, pressure, thermal bowing, weight, wind, earthquake, support displacement, support friction and external forces. This pipe stress analysis program was written generically, to handle any piping system, but contains the features needed to model long pipelines (i.e., it incorporates a model for soil mechanics and can account for the nonlinear boundary conditions necessary to simulate long underground pipelines). This pipe stress analysis program can simulate any segment of the pipeline (simple or complex) under any set of conditions and loads, to determine the supplemental loads (axial forces and bending moments) at the location of damage. This enables the most accurate state of stress to be accounted for in the pipeline, which can prove critical when evaluating the integrity of a damaged region. In the process of developing the technologies to perform the integrity assessment of the pipeline, we also extended one of the industry standard approaches for performing the assessment of local thin areas that extend more in the circumferential direction than the longitudinal direction of the pipeline. This approach was presented to the API 579-1/AS ME FFS-1 steering committee in November 2021 for consideration in the next edition of the industry standard for Fitness-For-Service (expected to be released in 2023). To help pipeline operators make decisions with the results on any integrity assessment, we developed a new approach to the life-cycle management of pipelines which uses a Bayesian Decision Network. The network is designed to help pipeline operators plan and prioritize inspection activities and ultimately make smarter, more cost-effective decisions. The Bayesian approach accounts for all sources of uncertainty and carries them through to the final optimal decisions, providing a probabilistic framework for optimizing inspection intervals. The proof-of-concept networks developed in the feasibility study are complete, verified, and are focused on a subset of the pipeline. To expand this novel approach to the scale necessary for an entire network of pipelines in Phase II, we will leverage the DOE-funded Bengi solver for industrial-scale decision making with Bayesian Networks [22]. Once implemented, we will be able to provide the pipeline industry with a much-needed tool for optimal inspection planning using truly explainable artificial intelligence (XAI). To handle all of these advanced capabilities into a cloud-based platform, the architecture of the Equity Engineering Cloud (EEC) was extended to include Argo Workflows, a framework capable of distributing and managing a massive number of jobs that consume their own resources, such that thousands of serial finite element simulations can be run in parallel. As part of this substantial undertaking, we also integrated Argo Continuous Delivery (CD) into the EEC, to aid with the rapid prototyping and iterations that will be imperative to the success of the PipeSight platform’s Agile development process in Phase II. As part of the pipe stress analysis program, we also developed a custom visualizer that leverages the DOE-funded VTK visualization library. We added custom contouring capabilities and a means for interacting visually with both the inputs and outputs of the pipe stress analysis program. We also developed routines for automating the post-processing of the finite element simulations to determine if any failure criteria are met and to visualize the deformations, stresses and strains in ParaView using the exodus II file format (a subset of netCDF).

24 POWER TRANSMISSION AND DISTRIBUTION↗

The linear and nonlinear response of infinite periodic systems to static and/or dynamic electric fields. Implementation in CRYSTAL code

An implementation of the vector potential approach (VPA) for treating the response of infinite periodic systems to static and dynamic electric fields has been initiated within the CRYSTAL code. The VPA method is based on the solution of a time-dependent Hartree-Fock or Kohn-Sham equation for the crystal orbitals wherein the usual scalar potential, that describes interaction with the field, is replaced by the vector potential. This equation may be solved either by perturbation theory or by finite field methods. With some modification all the computational procedures of molecular ab initio quantum chemistry can be adapted for periodic systems. Accessible properties include the linear and nonlinear responses of both the nuclei and the electrons. The programming of static field pure electronic (hyper)polarizabilities has been successfully tested. Dynamic electronic (hyper)polarizabilities, as well as infrared and Raman intensities, are in progress while the addition of finite fields for calculation of vibrational (hyper)polarizabilities, through nuclear relaxation procedures, will begin shortly.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Alfvén wave collisions, the fundamental building block of plasma turbulence. I. Asymptotic solution

The nonlinear interaction between counterpropagating Alfvén waves is the physical mechanism underlying the cascade of energy to small scales in astrophysical plasma turbulence. Beginning with the equations for incompressible MHD, an asymptotic analytical solution for the nonlinear evolution of these Alfvén wave collisions is derived in the weakly nonlinear limit. The resulting qualitative picture of nonlinear energy transfer due to this mechanism involves two steps: first, the primary counterpropagating Alfvén waves interact to generate an inherently nonlinear, purely magnetic secondary fluctuation with no parallel variation; second, the two primary waves each interact with this secondary fluctuation to transfer energy secularly to two tertiary Alfvén waves. These tertiary modes are linear Alfvén waves with the same parallel wavenumber as the primary waves, indicating the lack of a parallel cascade. The amplitude of these tertiary modes increases linearly with time due to the coherent nature of the resonant four-wave interaction responsible for the nonlinear energy transfer. The implications of this analytical solution for turbulence in astrophysical plasmas are discussed. The solution presented here provides valuable intuition about the nonlinear interactions underlying magnetized plasma turbulence, in support of an experimental program to verify in the laboratory the nature of this fundamental building block of astrophysical plasma turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

H–J–B Equations of Optimal Consumption-Investment and Verification Theorems

We consider a consumption-investment problem on infinite time horizon maximizing discounted expected HARA utility for a general incomplete market model. Based on dynamic programming approach we derive the relevant H–J–B equation and study the existence and uniqueness of the solution to the nonlinear partial differential equation. By using the smooth solution we construct the optimal consumption rate and portfolio strategy and then prove the verification theorems under certain general settings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Gaussian processes meet NeuralODEs: a Bayesian framework for learning the dynamics of partially observed systems from scarce and noisy data

We present a machine learning framework (GP-NODE) for Bayesian model discovery from partial, noisy and irregular observations of nonlinear dynamical systems. The proposed method takes advantage of differentiable programming to propagate gradient information through ordinary differential equation solvers and perform Bayesian inference with respect to unknown model parameters using Hamiltonian Monte Carlo sampling and Gaussian Process priors over the observed system states. This allows us to exploit temporal correlations in the observed data, and efficiently infer posterior distributions over plausible models with quantified uncertainty. The use of the Finnish Horseshoe as a sparsity-promoting prior for free model parameters also enables the discovery of parsimonious representations for the latent dynamics. A series of numerical studies is presented to demonstrate the effectiveness of the proposed GP-NODE method including predator–prey systems, systems biology and a 50-dimensional human motion dynamical system. This article is part of the theme issue ‘Data-driven prediction in dynamical systems’.

Science & Technology - Other Topics↗

Practical Challenges in Real-Time Demand Response

We report on a real-time demand response experiment with 100 controllable devices. The experiment reveals several key challenges in the deployment of a real-time demand response program, including time delays, uncertainties, characterization errors, multiple timescales, and nonlinearity, which have been largely ignored in previous studies. To resolve these practical issues, we develop and implement a two-level multi-loop control structure integrating feed-forward proportional-integral controllers and optimization solvers in closed loops, which eliminates steady-state errors and improves the dynamical performance of the overall building response. Furthermore, the proposed methods are validated by Hardware-in-the-Loop (HiL) tests.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Simulator for an Accelerator-Driven Subcritical Fissile Solution System

LANL has developed a process to generate a progressive family of system models for a fissile solution system. This family includes a dynamic system simulation comprised of coupled nonlinear differential equations describing the time evolution of the system. Neutron kinetics, radiolytic gas generation and transport, and core thermal hydraulics are included in the DSS. Extensions to explicit operation of cooling loops and radiolytic gas handling are embedded in these systems as is a stability model. The DSS may then be converted to an implementation in Visual Studio to provide a design team the ability to rapidly estimate system performance impacts from a variety of design decisions. This provides a method to assist in optimization of the system design. Once design has been generated in some detail the C++ version of the system model may then be implemented in a LabVIEW user interface to evaluate operator controls and instrumentation and operator recognition and response to off-normal events. Taken as a set of system models the DSS, Visual Studio, and LabVIEW progression provides a comprehensive set of design support tools.

42 ENGINEERING↗

A time-parallel method for the solution of PDE-constrained optimization problems

We study a time-parallel approach to solving quadratic optimization problems with linear time-dependent partial differential equation (PDE) constraints. These problems arise in formulations of optimal control, optimal design and inverse problems that are governed by parabolic PDE models. They may also arise as subproblems in algorithms for the solution of optimization problems with nonlinear time-dependent PDE constraints, e.g., in sequential quadratic programming methods. We apply a piecewise linear finite element discretization in space to the PDE constraint, followed by the Crank-Nicolson discretization in time. The objective function is discretized using finite elements in space and the trapezoidal rule in time. At this point in the discretization, auxiliary state variables are introduced at each discrete time interval, with the goal to enable: (i) a decoupling in time; and (ii) a fixed-point iteration to recover the solution of the discrete optimality system. The fixed-point iterative schemes can be used either as preconditioners for Krylov subspace methods or as smoothers for multigrid (in time) schemes. We present promising numerical results for both use cases.

97 MATHEMATICS AND COMPUTING↗

Advanced control techniques for modern inertia based inverters

In this research three artificial intelligent (AI)-based techniques are proposed to regulate the voltage and frequency of a grid-connected inverter. The increase in the penetration of renewable energy sources (RESs) into the power grid has led to the increase in the penetration of fast-responding inertia-less power converters. The increase in the penetration of these power electronics converters changes the nature of the conventional grid, in which the existing kinetic inertia in the rotating parts of the enormous generators plays a vital role. The concept of virtual inertia control scheme is proposed to make the behavior of grid connected inverters more similar to the synchronous generators, by mimicking the mechanical behavior of a synchronous generator. Conventional control techniques lack to perform optimally in nonlinear, uncertain, inaccurate power grids. Besides, the decoupled control assumption in conventional VSGs makes them nonoptimal in resistive grids. The neural network predictive controller, the heuristic dynamic programming, and the dual heuristic dynamic programming techniques are presented in this research to overcome the draw backs of conventional VSGs. The nonlinear characteristics of neural networks, and the online training enable the proposed methods to perform as robust and optimal controllers. The simulation and the experimental laboratory prototype results are provided to demonstrate the effectiveness of the proposed techniques.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Modeling and optimizing of the random atomic spin gyroscope drift based on the atomic spin gyroscope

In order to improve the atom spin gyroscope's operational accuracy and compensate the random error caused by the nonlinear and weak-stability characteristic of the random atomic spin gyroscope (ASG) drift, the hybrid random drift error model based on autoregressive (AR) and genetic programming (GP) + genetic algorithm (GA) technique is established. The time series of random ASG drift is taken as the study object. The time series of random ASG drift is acquired by analyzing and preprocessing the measured data of ASG. The linear section model is established based on AR technique. After that, the nonlinear section model is built based on GP technique and GA is used to optimize the coefficients of the mathematic expression acquired by GP in order to obtain a more accurate model. The simulation result indicates that this hybrid model can effectively reflect the characteristics of the ASG's random drift. The square error of the ASG's random drift is reduced by 92.40%. Comparing with the AR technique and the GP + GA technique, the random drift is reduced by 9.34% and 5.06%, respectively. The hybrid modeling method can effectively compensate the ASG's random drift and improve the stability of the system.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗