Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “convergence analysis”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 397 records · Page 22

Evaluation of Methods for Causal Discovery in Hydrometeorological Systems

Understanding causal relations is of utmost importance in hydrology and climate research for systems identification, prediction, and understanding systems behavior in a changing climate. Traditionally, researchers in hydrometeorology attempted to study causal questions by conducting controlled experiments using numerical models. This approach, however, in most cases of interest provides uncertain results because the models are approximate representation of the natural system. An alternative approach that has recently drawn significant attention in several fields is to infer causal relations from purely observational data. It possesses several traits to its utility particularly in hydrometeorology due to the rapid accumulation of in situ and remotely sensed data records. The first objective of this study is to present a brief description of four causal discovery methods (Granger causality, Transfer Entropy, graph-based algorithms, and Convergent Cross Mapping) with special emphasis on the assumptions on which they are built. Second, using synthetic data generated from a hydrological model, we assess their performance in retrieving causal information taking into account sensitivity to sample size and presence of noise. Last, we use causal analysis to examine and formulate hypotheses on causal drivers of evapotranspiration in a shrubland region during summer and winter seasons. An interpretation of the hypotheses based on canopy seasonal dynamics and evapotranspiration processes is presented. It is hoped that the results presented here can be useful in guiding researchers studying hydrometeorological systems as to which causal method is most appropriate to the characteristics of the system under study.

54 ENVIRONMENTAL SCIENCES↗

Data-Driven Smoothers for Extreme-Scale Computing

Patch-based relaxation refers to a family of methods for solving linear systems which partitions the matrix into smaller pieces often corresponding to groups of adjacent degrees of freedom residing within patches of the computational domain. The two most common families of patch-based methods are block-Jacobi and Schwarz methods, where the former typically corresponds to non-overlapping domains and the later implies some overlap. We focus on cases where each patch consists of the degrees of freedom on a finite element method mesh cell. Patch methods often capture complex local physics much more effectively than simpler point-smoothers such as Jacobi; however, forming, inverting, and applying each patch can be prohibitively expensive in terms of both storage and computation time. To this end, we propose several approaches for performing analysis on these patches and constructing a reduced representation. The compression techniques rely on either matrix norm comparisons or unsupervised learning via a clustering approach. We illustrate how it is frequently possible to retain/factor less than 5% of all patches and still develop a method that converges only a little slower than when all patches are stored/factored.

97 MATHEMATICS AND COMPUTING↗

A Theoretical Open Architecture Framework and Technology Stack for Digital Twins in Energy Sector Applications

Digital twin is often viewed as a technology that can assist engineers and researchers make data-driven system and network-level decisions. Across the scientific literature, digital twins have been consistently theorized as a strong solution to facilitate proactive discovery of system failures, system and network efficiency improvement, system and network operation optimization, among others. With their strong affinity to the industrial metaverse concept, digital twins have the potential to offer high-value propositions that are unique to the energy sector stakeholders to realize the true potential of physical and digital convergence and pertinent sustainability goals. Although the technology has been known for a long time in theory, its practical real-world applications have been so far limited, nevertheless with tremendous growth projections. In the energy sector, there have been theoretical and lab-level experimental analysis of digital twins but few of those experiments resulted in real-world deployments. There may be many contributing factors to any friction associated with real-world scalable deployment in the energy sector such as cost, regulatory, and compliance requirements, and measurable and comparable methods to evaluate performance and return on investment. Those factors can be potentially addressed if the digital twin applications are built on the foundations of a scalable and interoperable framework that can drive a digital twin application across the project lifecycle: from ideation to theoretical deep dive to proof of concept to large-scale experiment to real-world deployment at scale. This paper is an attempt to define a digital twin open architecture framework that comprises a digital twin technology stack (D-Arc) coupled with information flow, sequence, and object diagrams. Those artifacts can be used by energy sector engineers and researchers to use any digital twin platform to drive research and engineering. This paper also provides critical details related to cybersecurity aspects, data management processes, and relevant energy sector use cases.

Gourisetti, Sri, Nikhil Gupta (ORCID:0000000188778↗

Automated ICRF heating surrogate modeling via machine learning

This work introduces automated machine learning workflows that address critical bottlenecks in surrogate model development for Ion Cyclotron Range of Frequencies (ICRF) heating applications. The automated framework includes data analysis tools that transform raw datasets into actionable insights in seconds, replacing weeks of manual exploratory effort and ensuring consistent, reproducible dataset characterization. By integrating advanced hyperparameter optimization (HPO) methods including Bayesian optimization via BoTorch and Tree-structured Parzen Estimators (TPE), the framework significantly reduces model development time from weeks to hours, decreasing computational cost and required expertise, while enabling high-accuracy surrogate models. Compared to traditional hyperparameter scanning (HPS) techniques such as methodical, randomized, and grid searches, HPO methods achieve superior convergence and predictive performance, even when compared to already well-tuned reference models. On NSTX High Harmonic Fast Wave (HHFW) heating datasets, both Random Forest Regressor (RFR) and neural network surrogates demonstrate improved accuracy, achieving R 2 values beyond 0.97 and 0.98, respectively. The results show that while HPO gains are modest for robust architectures like RFR, they become essential for more sensitive models such as neural networks, highlighting the trade-offs across optimization strategies. Through automated workflows that eliminate manual hyperparameter tuning and require minimal ML expertise, this work enables widespread adoption of high-fidelity surrogate models across the fusion community for real-time plasma control, uncertainty quantification, rapid experimental scenario development, and integrated system optimization.

Sanchez-Villar, Alvaro [Princeton Plasma Physics L↗

Adaptive immersed isogeometric level-set topology optimization

Here, this paper presents for the first time an adaptive immersed approach for level-set topology optimization using higher-order truncated hierarchical B-spline discretizations for design and state variable fields. Boundaries and interfaces are represented implicitly by the iso-contour of one or multiple level-set functions. An immersed finite element method, the eXtended IsoGeometric Analysis, is used to predict the physical response. The proposed optimization framework affords different adaptively refined higher-order B-spline discretizations for individual design and state variable fields. The increased continuity of higher-order B-spline discretizations together with local refinement enables direct control over the accuracy of the representation of each field while simultaneously reducing computational cost compared to uniformly refined discretizations. A flexible mesh adaptation strategy enables local refinement based on geometric measures or physics-based error indicators. These adaptive discretization and analysis approaches are integrated into gradient-based optimization schemes, evaluating the design sensitivities using the adjoint method. Numerical studies illustrate the features of the proposed framework with static, linear elastic, multi-material, two- and three-dimensional problems. The examples provide insight into the effect of refining the design variable field on the optimization result and the convergence rate of the optimization process. Using coarse higher-order B-spline discretizations for level-set fields promotes the development of smooth designs and suppresses the emergence of small features. Moreover, adaptive mesh refinement for state variable fields results in a reduction of overall computational cost. Higher-order B-spline discretizations are especially interesting when evaluating gradients of state variable fields due to their higher inter-element continuity.

36 MATERIALS SCIENCE↗

Construction of a Code Verification Matrix for Heat Conduction With Finite Element Code Applications

When establishing the pedigree of a simulation tool, code verification is used to ensure that the implemented numerical algorithm is a faithful representation of its underlying mathematical model. During this process, numerical results on various meshes are systematically compared to a reference analytic solution. The selection of analytic solutions can be a laborious process, as it is difficult to establish adequate code confidence without performing redundant work. In this report we address this issue by applying a physics-based process that establishes a set of reference problems. In this process, code simulation options are categorized and systematically tested, which ensures that gaps in testing are easily identified and addressed. The resulting problems are primarily intended for code verification analysis but may also be useful for comparison to other simulation codes, troubleshooting activities, or training exercises. The process is used to select fifteen code verification problems relevant for the one-dimensional steady-state heat conduction equation. These problems are applicable to a wide variety of simulation tools, but, in this work, a demonstration is performed using the finite element-based nuclear fuel performance code BISON. Convergence to the analytic solution at the theoretical rate is quantified for a selection of the problems, which establishes a baseline pedigree for the code. Not only can this standard set of conduction solutions be used for verification of other codes, but also the physics-based process for selecting problems can be utilized to quantify and expand testing for any simulation tool.

42 ENGINEERING↗

Studying the Collective Functional Response of a Receptor in Alchemical Ligand Binding Free Energy Simulations with Accelerated Solvation Layer Dynamics

Ligand binding free energy simulations (LB-FES) that involve sampling of protein functional conformations have been longstanding challenges in research on molecular recognition. Particularly, modeling of the conformational transition pathway and design of the heuristic biasing mechanism are severe bottlenecks for the existing enhanced configurational sampling (ECS) methods. Inspired by the key role of hydration in regulating conformational dynamics of macromolecules, this report proposes a novel ECS approach that facilitates binding-associated structural dynamics by accelerated hydration transitions in combination with the lambda-exchange of free energy perturbation (FEP). Further, two challenging protein-ligand binding processes involving large configurational transitions of the receptor are studied, with hydration transitions at binding sites accelerated by Hamiltonian-simulated annealing of the hydration layer. Without the need for pathway analysis or ad hoc barrier flattening potential, LB-FES were performed with FEP/lambda-exchange molecular dynamics simulation at a minor overhead for annealing of the hydration layer. The LB-FES studies showed that the accelerated rehydration significantly enhances the collective conformational transitions of the receptor, and convergence of binding affinity calculations is obtained at a sweet-spot simulation time scale. Alchemical LB-FES with the proposed ECS strategy is free from the effort of trial and error for the setup and realizes efficient on-the-fly sampling for the collective functional response of the receptor and bound water and therefore presents a practical approach to high-throughput screening in drug discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experimental Verification of Pulse Shaping in Elastic Metamaterials Under Impact Excitation

Here, we present experimental verification of pulse shaping in elastic metamaterials together with a procedure to design, fabricate, and verify metamaterial pulse shapers under impact excitation. The split Hopkinson pressure bar (SHPB) test, a fundamental dynamic test introduced more than 70 years ago, often incorporates pulse shaping as a means to alter a stress wave, providing the primary motivation for the presented study. Elastic metamaterials hold promise for enhancing conventional pulse shaping abilities and improving capabilities of the SHPB test. We first design the pulse shaper by numerically optimizing its response using finite element analysis. The pulse shaper consists of repeated unit cells based on a combination of a phononic crystal and a local resonator. Then, we fabricate and test pulse shaper candidates to validate the procedural efficacy. An iterative element corrects inaccuracies in input force and material properties and allows convergence on an appropriate pulse shaper. We carry out this procedure by designing pulse shapers fabricated from 3D-printed polylactic acid (PLA) to achieve an extended dwell acceleration pulse shape. In experimental impact tests, the procedure results in rise, dwell, and fall behaviors comparable to that predicted, effectively confirming the efficacy of the presented procedure and verifying the performance of metamaterial-based pulse shapers.

36 MATERIALS SCIENCE↗

Toward constraint of ionization-potential depression models in a convergent geometry

We demonstrate the value of inner-shell x-ray absorption spectroscopy for dense-plasma atomic physics and explore the coupling between constraint of the thermodynamic state and constraint of ionization-potential depression models. Synthetic K-shell absorption spectra are generated along a radius from a point-like core and analyzed using different ionization-potential depression models. Within this synthetic analysis framework, we identify plasma conditions (T e = 400 eV, ρ = 40g/cm 3 ) accessible by spherical implosions where K-shell absorption spectra discriminate between models if the material temperature is measured to a precision of 20%. The analysis is extensible to a finite-sized core and can be used to guide future studies of ionization-potential depression, informing material and radiative properties of matter in fusion plasmas and stellar interiors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Performance Analysis and Optimal Node-aware Communication for Enlarged Conjugate Gradient Methods

Krylov methods are a key way of solving large sparse linear systems of equations but suffer from poor strong scalability on distributed memory machines. Furthermore, this is due to high synchronization costs from large numbers of collective communication calls alongside a low computational workload. Enlarged Krylov methods address this issue by decreasing the total iterations to convergence, an artifact of splitting the initial residual and resulting in operations on block vectors. In this article, we present a performance study of an enlarged Krylov method, Enlarged Conjugate Gradients (ECG), noting the impact of block vectors on parallel performance at scale. Most notably, we observe the increased overhead of point-to-point communication as a result of denser messages in the sparse matrix-block vector multiplication kernel. Additionally, we present models to analyze expected performance of ECG, as well as motivate design decisions. Most importantly, we introduce a new point-to-point communication approach based on node-aware communication techniques that increases efficiency of the method at scale.

97 MATHEMATICS AND COMPUTING↗

High-energy-density-physics measurements in implosions using Bayesian inference

Convergent high-energy-density (HED) experimental platforms are used to study matter under some of the most extreme conditions that can be produced on Earth, comparable to the interior of stars. There are many challenges in using these systems for fundamental measurements currently being addressed by new analysis methods, such as the combination of a reduced physics model and Bayesian inference, allowing a self-consistent inference of physical quantities with a robust error analysis. These methods in combination with simple (as compared to inertial confinement fusion implosions) implosion platforms, which can be modified to show sensitivity to different physical mechanisms of interest, are used to study the physical properties of matter under extreme conditions. This work discusses a subset of implosion targets for studying opacity effects, electron-ion equilibration, and thermal conductivity and, as an example, a system consisting of a thick-shelled, gas-filled laser-direct-drive implosion is used to show how a reduced model and Bayesian inference can help inform experimental design decisions such as diagnostic choice. It is shown that for this system that a combination of neutron and x-ray self-emission diagnostics is critical for constraining the details of the thermodynamic states in the system and that the conductivity exponent in a Spitzer like framework can be constrained to the 30% level in deuterium at gigabar conditions. Furthermore, this process can be applied to many HED systems to make underlying model assumptions explicit and facilitate experimental design and analysis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Quantitative metrics for evaluating thermonuclear design codes and physics models applied to the National Ignition Campaign

In this study, physics models and design codes for hot dense plasmas undergoing thermonuclear burn are evaluated objectively using statistical metrics that compare the difference between calculations and data relative to the experimental uncertainties. The analysis is applied to the National Ignition Campaign (NIC) because it is relevant, comprehensive, and well documented. The statistics confirm that a key process afflicting NIC performance is mix driven by hydrodynamic instabilities as approximated here using the KL model [G. Dimonte and R. Tipton, Phys. Fluids 18, 085101 (2006)]. New physics models are also presented for instability-driven magnetic fields [B. Srinivasan et al., Phys. Rev. Lett. 108, 165002 (2012)] and the Coulomb logarithm for electron–ion thermal relaxation [G. Dimonte and J. Daligault, Phys. Rev. Lett. 101, 135001 (2008)]. The plasma-generated magnetic fields improve the agreement between code and data in a statistically significant manner by reducing the electron thermal conduction in the hot-spot via the Hall term. The Coulomb logarithm is presented in a numerically practical form that incorporates recent theoretical advances. However, it does not improve the agreement between the code and data because the thermal relaxation is so fast in non-ignited NIC plasmas that the typical 20% error does not change the tight coupling between electrons and ions. Even with these improved physics models, the one-dimensional simulations presented here are not able to describe the high-convergence NIC implosions in a statistically acceptable manner. Of the heroic multi-dimensional simulations of Clark et al. [Phys. Plasmas 23, 056302 (2016)], only those in three-dimensions satisfy the statistical acceptance criterion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Toward autonomous laboratories: Convergence of artificial intelligence and experimental automation

The ever-increasing demand for novel materials with superior properties inspires retrofitting traditional research paradigms in the era of artificial intelligence and automation. An autonomous experimental platform (AEP) has emerged as an exciting research frontier that achieves full autonomy via integrating data-driven algorithms such as machine learning (ML) with experimental automation in the material development loop from synthesis, characterization, and analysis, to decision making. In this review, we started with a primer to describe how to develop data-driven algorithms for solving material problems. Then, we systematically summarized recent progress on automated material synthesis, ML-enabled data analysis, and decision-making. Finally, we discussed the challenges and opportunities in an endeavor to develop the next-generation AEP for ultimately realizing an autonomous or self-driving laboratory. In conclusion, this review will provide insights for researchers aiming to learn the frontier of ML in materials science and deploy AEP in their labs for accelerating material development.

36 MATERIALS SCIENCE↗

Processes that Contribute to Future South Asian Monsoon Differences in E3SMv2 and CESM2

Abstract Two Earth system models are analyzed to gain insight into the processes that govern projected changes in the South Asian monsoon. Warmer present‐day base state tropical SSTs contribute to coupled processes that produce greater future tropical Pacific warming in CESM2 with less of an increase in season‐mean monsoon precipitation compared to E3SMv2. This is attributed to changes in the large‐scale east‐west atmospheric Walker circulation, with relatively larger increases in precipitation and upper‐level divergence over the tropical Pacific and increases in upper‐level convergence over South Asia in CESM2. The stronger El Niño‐like response in CESM2, which increases Pacific precipitation and upper‐level divergence farther to the east, and larger future ENSO amplitude in E3SMv2, produce a greater relative increase in future monsoon‐ENSO connections in E3SMv2 compared to CESM2. This analysis indicates that the key processes that affect future monsoon‐ENSO connections are ENSO amplitude and size of the future tropical Pacific El Niño‐like response.

54 ENVIRONMENTAL SCIENCES↗

A low-mass hub–filament with double centre revealed in NGC 2071-North

We present the first analysis in NGC 2071-North as a resolved hub–filament featuring a double centre. This ∼1.5 × 1.5 pc 2 scale filament hub contains ∼500 M ⊙ . Seen from Planck, magnetic field lines may have facilitated the gathering of material at this isolated location. The energy balance analysis, supported by infalling gas signatures, reveals that these filaments are currently forming stars. Herschel 100 $\mu$m emission concentrates in the hub, at IRAS 05451+0037 and LkHα 316, and presents diffuse lobes and loops around them. We suggest that such a double centre could be formed, because the converging locations of filament pairs are offset, by 2.3 arcmin (0.27 pc). This distance also matches the diameter of a hub ring, seen in column density and molecular tracers, such as HCO + (1–0) and HCN (1–0), that may indicate a transition and the connection between the hub and the radiating filaments. We argue that all of the three components of the emission star LkHα 316 are in physical association. We find that a ∼0.06-pc-sized gas loop, attached to IRAS 05451+0037, can be seen at wavelengths all the way from the Panoramic Survey Telescope and Rapid Response System (Pan-STARRS)-i to Herschel 100 $\mu$m. These observations suggest that both protostars at the double hub centre are interacting with the cloud material. In our 13 CO data, we do not seem to find the outflow of this region that was identified in the 1980s with much lower resolution.

79 ASTRONOMY AND ASTROPHYSICS↗

Intrepid MCMC: Metropolis-Hastings with exploration

In engineering examples, one often encounters the need to sample from unnormalized distributions with complex shapes that may also be implicitly defined through a physical or numerical simulation model, making it computationally expensive to evaluate the associated density function. For such cases, MCMC has proven to be an invaluable tool. Random-walk Metropolis Methods (also known as Metropolis-Hastings (MH)), in particular, are highly popular for their simplicity, flexibility, and ease of implementation. However, most MH algorithms suffer from significant limitations when attempting to sample from distributions with multiple modes (particularly disconnected ones). Here, in this paper, we present Intrepid MCMC - a novel MH scheme that utilizes a simple coordinate transformation to significantly improve the mode-finding ability and convergence rate to the target distribution of random-walk Markov chains while retaining most of the simplicity of the vanilla MH paradigm. Through multiple examples, we showcase the improvement in the performance of Intrepid MCMC over vanilla MH for a wide variety of target distribution shapes. We also provide an analysis of the mixing behavior of the Intrepid Markov chain, as well as the efficiency of our algorithm for increasing dimensions. A thorough discussion is presented on the practical implementation of the Intrepid MCMC algorithm. Finally, its utility is highlighted through a Bayesian parameter inference problem for a two-degree-of-freedom oscillator under free vibration.

97 - MATHEMATICS AND COMPUTING↗

Effect of sample size on the maximum value distribution of fatigue driving forces in metals and alloys

An analytical framework is presented to predict the effects of sample size on the maximum value distribution (MVD) of the driving forces for fatigue crack formation in metals and alloys. The distribution of the maximum driving force for fatigue crack formation over the domain follows the generalized extreme value theory in the limit as the domain size increases to infinity. Here, a simulation-based analysis of microstructure influences on fatigue resistance for polycrystalline metals and alloys is very costly, and reaching those limits is intractable. This work models the MVD of Fatigue Indicator Parameters (FIPs), which serve as surrogate measures for the driving force for fatigue crack formation, at finite sample sizes prior to their convergence to a limiting extreme value distribution. Large-scale crystal plasticity finite element (CPFE) simulations of FCC Al 7075-T6 with microstructure realizations of various sizes are incorporated to calibrate and evaluate the developed framework, and a total of ∼6.5 million grains of Al 7075-T6 are examined. The calibrated analytical solution agrees well with the brute force Monte Carlo simulation results extracted from the CPFE simulations. Furthermore, the developed formulation can predict the MVD of FIPs for different sample sizes using a size-dependent parameter, and it is capable of accurately extrapolating the MVD of FIPs for much larger microstructure sample sizes than the size used for its calibration.

Crystal plasticity↗

Improving the accuracy of the variational quantum eigensolver for molecular systems by the explicitly-correlated perturbative [2] R12 -correction

We provide an integration of the universal, perturbative explicitly correlated [2] R12 -correction in the context of the Variational Quantum Eigensolver (VQE). This approach is able to increase the accuracy of the underlying reference method significantly while requiring no additional quantum resources. The proposed approach only requires knowledge of the one- and two-particle reduced density matrices (RDMs) of the reference wavefunction; these can be measured after having reached convergence in the VQE. This computation comes at a cost that scales as the sixth power of the number of electrons. Here, we explore the performance of the VQE + [2] R12 approach using both conventional Gaussian basis sets and our recently proposed directly determined pair-natural orbitals obtained by multiresolution analysis (MRA-PNOs). Both Gaussian orbital and PNOs are investigated as a potential set of complementary basis functions in the computation of [2] R12 . In particular the combination of MRA-PNOs with [2] R12 has turned out to be very promising – persistently throughout our data, this allowed very accurate simulations at a quantum cost of a minimal basis set. Additionally, we found that the deployment of PNOs as complementary basis can greatly reduce the number of complementary basis functions that enter the computation of the correction at a complexity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗