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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 577 records · Page 32

Self-adaptive weights based on balanced residual decay rate for physics-informed neural networks and deep operator networks

Physics-informed deep learning has emerged as a promising alternative for solving partial differential equations. However, for complex problems, training these networks can still be challenging, often resulting in unsatisfactory accuracy and efficiency. In this work, we demonstrate that the failure of plain physics-informed neural networks arises from the significant discrepancy in the convergence rate of residuals at different training points, where the slowest convergence rate dominates the overall solution convergence. Based on these observations, we propose a pointwise adaptive weighting method that balances the residual decay rate across different training points. The performance of our proposed adaptive weighting method is compared with current state-of-the-art adaptive weighting methods on benchmark problems for both physics-informed neural networks and physics-informed deep operator networks. In conclusion, through extensive numerical results we demonstrate that our proposed approach of balanced residual decay rates offers several advantages, including bounded weights, high prediction accuracy, fast convergence rate, low training uncertainty, low computational cost, and ease of hyperparameter tuning.

Balanced convergence rate↗

Design of Experiments for Dynamic Test Runs in Solvent-Based CO 2 Capture Pilot Plants

Test runs in the pilot plants consume significant resources, and therefore, the learning from test runs should be maximized. Test runs conducted in the pilot plants are often steady state. It takes several hours for reaching steady-state in the pilot plants, and thus, the duration of the test runs needs to be long even for collecting few steady-state data points. On the other hand, a large number of measurements can be collected through dynamic test runs in a short span of time. This paper presents a systematic design of dynamic experiments (DoDEs) for identifiability of model parameters, which is achieved by persistently exciting the inputs signals. A pseudorandom binary sequence (PRBS) is designed as the input signal for DoDE due to its efficiency in obtaining sufficient spectral content. However, due to the long sequence size of the PRBS signal, a Schroeder-phase input signal, which is a multisine signal, is also designed. Tests for both types of signals are run in the Pilot Solvent Test Unit (PSTU) at the National Carbon Capture Center in Wilsonville, Alabama. The transient data are used to solve dynamic data reconciliation and parameter estimation problem. The estimated parameters are found to be not only superior to those estimated from using data collected from hundreds of steady-state test runs in a nonreactive (air–water) system, but the parameters could be estimated by using the dynamic data collected for about 24 h from the pilot plant for the MEA-H 2 O–CO 2 system.

CO2 capture↗

Neutron stars with exceptionally light QCD axions

We present a comprehensive study of axion condensed neutron stars that arise in models of an exceptionally light axion that couples to quantum chromodynamics (QCD). These axions solve the strong-charge-parity (𝐶⁢𝑃) problem, but have a mass-squared lighter than that due to QCD by a factor of 𝜖 < 1. Inside dense matter, the axion potential is altered, and much of the matter in neutron stars resides in the axion condensed phase where the strong-𝐶⁢𝑃 parameter 𝜃 = 𝜋 and 𝐶⁢𝑃 remains a good symmetry. In these regions, masses and interactions of nucleons are modified, in turn changing the equation of state (EOS), structure, and phenomenology of the neutron stars. We take the first steps toward the study of the EOS of neutron star matter at 𝜃 = 𝜋 within chiral effective field theory and use relativistic mean field theory to deduce the resulting changes to nuclear matter and the neutron star low-density EOS. We derive constraints on the exceptionally light axion parameter space based on observations of the thermal relaxation of accreting neutron stars, isolated neutron star cooling, and pulsar glitches, excluding the region up to 5 ×10 −7 ≲ 𝜖 ≲ 0.2 for 𝑚 𝑎 ≳ 2 × 10 −9 eV. We comment on potential changes to the neutron star mass-radius relationship, and discuss the possibility of novel, nuclear-density compact objects with 𝜃 = 𝜋 that are stabilized not by gravity but by the axion potential.

axions↗

Right-handed slepton bulk region for dark matter in generalized no-scale F -SU(5) with effective supernatural supersymmetry

We propose generalized no-scale supergravity, the simplest scenario for effective supernatural supersymmetry, naturally solving the supersymmetry electroweak fine-tuning problem and including natural dark matter. A light right-handed slepton bulk region is realized in F -SU(5) and the phenomenological minimal supersymmetric standard model. The bulk may be beyond the LHC reach, although it can be probed at the 1000-day LUX-ZEPLIN, Future Circular Collider at CERN, Circular Electron-Positron Collider, and Hyper-Kamiokande. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

A Distributionally Robust Optimization Framework for Stochastic Assessment of Power System Flexibility in Economic Dispatch

Given the complexity of power systems, particularly the high-dimensional variability of net loads, accurately depicting the entire operational range of net loads poses a challenge. To address this, recent methodologies have sought to gauge the maximum range of net load uncertainty across all buses. In this paper, we consider the stochastic nature of the net load and introduce a distributionally robust optimization framework that assesses system flexibility stochastically, accommodating a minimal extent of system violations. We verify the proposed method by solving the flexibility of the economic dispatch problem on four distinct IEEE standard test systems. Compared to traditional deterministic flexibility evaluations, our approach consistently yields less conservative flexibility outcomes.

distributionally robust optimization↗

Iterative Reconstruction for Multimodal Neutron Tomography

Here, we describe a unified framework for model-based iterative 3-D reconstruction of multimodal neutron transmission, hydrogen-scatter, and induced-fission images from low resolution data recorded using 14.1-MeV neutrons and the associated-particle imaging (API) technique. The framework, which was developed to facilitate use in challenging field-deployment scenarios, is centered around physics-based system models and a total variation (TV) constrained implementation of the simultaneous iterative reconstruction technique (SIRT). Modified to solve a statistically weighted least squares (WLS) problem, the SIRT algorithm is accelerated using ordered subsets and Nesterov’s momentum for which we derive a near-optimal value of the governing Lipschitz constant. The approach enables the reconstruction of images that are high resolution compared to the acquired data and is robust to both limited statistics and a limited number of projection angles. Moreover, the framework is fast enough to be practical. Example images are provided that demonstrate both the ability to perform fast-neutron imaging of high-atomic-number materials with low radiation dose and the benefit of multimodal neutron imaging to identify key materials.

Hydrogen scatter↗

Estimating Sparse Direct Effects in Multivariate Regression With the Spike-and-Slab LASSO

The multivariate regression interpretation of the Gaussian chain graph model simultaneously parametrizes (i) the direct effects of p predictors on q outcomes and (ii) the residual partial covariances between pairs of outcomes. We introduce a new method for fitting sparse versions of these models with spike-and-slab LASSO (SSL) priors. We develop an Expectation Conditional Maximization algorithm to obtain sparse estimates of the p × q matrix of direct effects and the q × q residual precision matrix. Our algorithm iteratively solves a sequence of penalized maximum likelihood problems with self-adaptive penalties that gradually filter out negligible regression coefficients and partial covariances. Because it adaptively penalizes individual model parameters, our method is seen to outperform fixed-penalty competitors on simulated data. We establish the posterior contraction rate for our model, buttressing our method’s excellent empirical performance with strong theoretical guarantees. Using our method, we estimated the direct effects of diet and residence type on the composition of the gut microbiome of elderly adults.

EM algorithm↗

Characterizing the hadronization of parton showers using the HOMER method

We update the HOMER method, a technique to solve a restricted version of the inverse problem of hadronization – extracting the Lund string fragmentation function f(z) from data using only observable information. Here, we demonstrate its utility by extracting f(z) from synthetic Pythia simulations using high-level observables constructed on an event-by-event basis, such as multiplicities and shape variables. Four cases of increasing complexity are considered, corresponding to e + e − collisions at a center-of-mass energy of 90 ≥ v producing either a string stretched between a $q$ and $\bar{q}$ containing no gluons; the same string containing one gluon g with fixed kinematics; the same but the gluon has varying kinematics; and the most realistic case, strings with an unrestricted number of gluons that is the end-result of a parton shower. We demonstrate the extraction of f(z) in each case, with the result of only a relatively modest degradation in performance of the HOMER method with the increased complexity of the string system.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Partnership Center for High-Fidelity Boundary Plasma Simulation (Final Report)

Within the Partnership Center for High-Fidelity Boundary Plasma Simulation (HBPS), work at UT-Austin was aimed at improved verification, validation, and uncertainty quantification (VVUQ) for edge plasma simulations and on performing gyrokinetics simulations of pedestal instabilities and turbulence in order to expand foundational understanding of pedestal transport. Regarding VVUQ, the accomplishments can be summarized as follows. First, it was shown that the Moment Preserving Constrained Resampling technique, when applied periodically in particle-in-cell simulations in the XGC code, can dramatically improve the accuracy of the simulation at essentially equivalent computational cost. Second, a technique for estimating model correlations, which are required to solve the model selection and sample allocation problem in multifidelity UQ techniques, without sampling the highest fidelity, most computationally expensive model, was developed and demonstrated. Third, previously developed methods for estimating statistical and discretization errors were applied to numerical methods relevant to edge plasma simulations, namely in particle-in-cell-based approaches, and shown to work. Finally, benchmark studies for comparing gyrokinetic codes were developed and performed, leading to reasonable agreement between four commonly used codes. Regarding physics studies, gyrokinetic simulations to investigate microtearing modes in the DIII-D pedestal were performed using the GENE code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DistOPF: Advanced Solutions for Distribution Optimal Power Flow Analysis - DistOPF v0.2 Documentation

To achieve an affordable and reliable energy system, research on power distribution system is often focused on integration of distributed generators, energy storage solution, EV charging, smart meters, and other advanced assets that may benefit from or require more advanced control and optimization techniques. Despite this focus on advanced distribution system topics, early researchers and grid scientists often start from scratch when developing optimization programs for power distribution systems. This report introduces DistOPF, a Python package that consolidates years of research into a versatile and modular tool. DistOPF provides researchers with essential capabilities to solve distribution system Optimal Power Flow (OPF) problems using standard network models. Additionally, it offers a platform to benchmark both new and existing algorithms against established test systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Estimation of extreme temperatures in direct solar methane pyrolysis within a porous medium

Porous media have wide application in renewable energy conversion processes, such as solar-thermal fuels production and decarbonization. Heat transport mechanisms within porous media can be highly complex, particularly under extreme conditions encountered in concentrated solar thermal reactors in which direct measurement of temperature is challenging. Here, we implement and report an inverse heat conduction model to estimate the temperature distribution throughout a porous substrate domain in a direct solar methane pyrolysis process. By solving a two-dimensional heat transfer problem and applying an inverse optimization algorithm, we estimate the quasi-steady state spatial temperature distribution in a fibrous porous carbon substrate. The results are validated indirectly by experimentally measured graphite deposition and a simplified reaction kinetic model.

finite difference method↗

A Domain-Decomposed A-ϕ Formulation Based on Lagrange Multipliers for Low-Frequency Problems

A domain-decomposed A-ϕ formulation based on Lagrange multipliers is proposed to simulate low-frequency elec- tromagnetic problems. This method partitions the computational domain into smaller subdomains, allowing each subdomain to be independently formulated using Lagrange multipliers as Dirichlet boundary conditions, while ensuring continuity of the fields across the interfaces. A mixed finite element method, utilizing both vector and scalar basis functions, is employed to discretize the formulation, resulting in a global system to be solved. The proposed method is validated using TEAM Problem 7 at 50 Hz, demonstrating its effectiveness in handling complex geometries and addressing the low-frequency breakdown issues commonly encountered in traditional finite element methods.

Hossain, Amzad↗

Robust Optimal Experimental Design of Infinite-Dimensional Bayesian Nonlinear Inverse Problems

Abstract. We consider robust optimal experimental design (ROED) for nonlinear Bayesian inverse problems governed by partial differential equations (PDEs). An optimal design is one that maximizes some utility quantifying the quality of the solution of an inverse problem. However, the optimal design is dependent on elements of the inverse problem such as the simulation model, the prior, or the measurement error model. ROED aims to produce an optimal design that is aware of the additional uncertainties encoded in the inverse problem and remains optimal even after variations in them. We follow a worst-case scenario approach to develop a new framework for robust optimal design of nonlinear Bayesian inverse problems. The proposed framework (a) is scalable and designed for infinite-dimensional Bayesian nonlinear inverse problems constrained by PDEs; (b) develops efficient approximations of the utility, namely the expected information gain; (c) employs eigenvalue sensitivity techniques to develop analytical forms and efficient evaluation methods of the gradient of the utility with respect to the uncertainties against which we wish to be robust; and (d) employs a probabilistic optimization paradigm that properly defines and efficiently solves the resulting combinatorial max-min optimization problem. The effectiveness of the proposed approach is illustrated for optimal sensor placement problem in an inverse problem governed by an elliptic PDE.

Chowdhary, Abhijit↗

Machine learning models for PDE constrained optimization

Partial differential equation (PDE)-constrained optimization problems arise in a variety of scientific and engineering applications, such as topology optimization, electrodynamics, fluid dynamics, and structural dynamics. However, these problems are often challenging and computationally expensive to solve, due to the need to solve the PDEs within the optimization loop. One approach to reducing the computational cost of these methods while providing convergence guarantees is through inexact trust region methods; this method uses lower fidelity solutions of the PDE at early stages of the optimization and adjusts the required accuracy of inexact PDE solvers as the optimization progresses. In this work, we explore the use of machine learning based surrogate models with these inexact trust region methods. We first demonstrate the potential of this approach by using Gaussian processes as the surrogate model and test this on a simple PDE-constrained optimization problem. We then document explorations into improving the computational costs of evolutional deep neural network / neural Galerkin methods, with the eventual goal of using these methods with the inexact trust region algorithms. We are able to speed up these approaches, albeit at the cost of lower accuracy.

97 MATHEMATICS AND COMPUTING↗

Ab initio many-fermion structure calculations on a quantum computer

To overcome the limitations of existing algorithms for solving self-bound quantum many-body problems—such as those encountered in nuclear and particle physics—that access only a restricted subset of energy levels and provide limited structural information, we introduce and demonstrate a novel quantum-classical approach capable of resolving the complete bound-state spectrum. This method also provides the total angular momentum 𝐽 associated with each eigenstate. Here, our approach is based on expressing the Hamiltonian in second-quantized form within a novel input model combined with a scan scheme, enabling broad applicability to configuration-interaction calculations across diverse fields. We apply this hybrid method to compute, for the first time, the bound-state spectrum together with corresponding 𝐽 values of 20 O using a realistic strong-interaction Hamiltonian. Our approach applies to hadron spectra and 𝐽 values solved in the relativistic basis light-front quantization approach.

Du, Weijie [Chinese Academy of Sciences (CAS), Lan↗

Self-consistent mean-field quantum approximate optimization

We introduce a self-consistent mean-field quantum optimization algorithm that approximates the ground state of classical Ising Hamiltonians. The algorithm decomposes the problem into independent subproblems and treats the interactions between them in a mean-field manner. These interactions are captured by a common environment, constructed self-consistently through a variational quantum circuit, and which modifies the subproblems to account for mutual influence while maintaining computational independence. Consequently, subproblems can be solved individually, avoiding the computational cost of the full problem. We explore the properties of the generated environment and assess the algorithm's performance through extensive numerical simulations on Sherrington-Kirkpatrick spin glasses. Furthermore, we apply it experimentally to a weighted maximum clique problem applied to molecular docking. This framework enables the solution of problems that would otherwise exceed the qubit and gate counts of current quantum hardware.

Dupont, Maxime [Rigetti Computing] (ORCID:00000001↗

Self-consistent mean-field quantum approximate optimization

We introduce a self-consistent mean-field quantum optimization algorithm that approximates the ground state of classical Ising Hamiltonians. The algorithm decomposes the problem into independent subproblems and treats the interactions between them in a mean-field manner. These interactions are captured by a common environment, constructed self-consistently through a variational quantum circuit, and which modifies the subproblems to account for mutual influence while maintaining computational independence. Consequently, subproblems can be solved individually, avoiding the computational cost of the full problem. We explore the properties of the generated environment and assess the algorithm's performance through extensive numerical simulations on Sherrington-Kirkpatrick spin glasses. Furthermore, we apply it experimentally to a weighted maximum clique problem applied to molecular docking. This framework enables the solution of problems that would otherwise exceed the qubit and gate counts of current quantum hardware.

Dupont, Maxime [Rigetti Computing] (ORCID:00000001↗

Self-consistent mean-field quantum approximate optimization

We introduce a self-consistent mean-field quantum optimization algorithm that approximates the ground state of classical Ising Hamiltonians. The algorithm decomposes the problem into independent subproblems and treats the interactions between them in a mean-field manner. These interactions are captured by a common environment, constructed self-consistently through a variational quantum circuit, and which modifies the subproblems to account for mutual influence while maintaining computational independence. Consequently, subproblems can be solved individually, avoiding the computational cost of the full problem. We explore the properties of the generated environment and assess the algorithm's performance through extensive numerical simulations on Sherrington-Kirkpatrick spin glasses. Furthermore, we apply it experimentally to a weighted maximum clique problem applied to molecular docking. This framework enables the solution of problems that would otherwise exceed the qubit and gate counts of current quantum hardware.

Dupont, Maxime [Rigetti Computing] (ORCID:00000001↗