Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “numerical integration”

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 991 records · Page 55

Nonintrusive projection-based reduced order modeling using stable learned differential operators

Nonintrusive projection-based reduced order models (ROMs) are essential for dynamics prediction in multi-query applications where underlying governing equations are known but the access to the source of the underlying full order model (FOM) is unavailable; that is, FOM is a glass-box. This article proposes a learn-then-project approach for nonintrusive model reduction. In the first step of this approach, high-dimensional stable sparse learned differential operators (S-LDOs) are determined using the generated data. In the second step, the ordinary differential equations, comprising these S-LDOs, are used with suitable dimensionality reduction and low-dimensional subspace projection methods to provide equations for the evolution of reduced states. This approach allows easy integration into the existing intrusive ROM framework to enable nonintrusive model reduction while allowing the use of Petrov–Galerkin projections. The applicability of the proposed approach is demonstrated for Galerkin and LSPG projection-based ROMs through four numerical experiments: 1-D scalar advection, 1-D Burgers, 2-D scalar advection and 1-D scalar advection–diffusion–reaction equations. In conclusion, the results indicate that the proposed nonintrusive ROM strategy provides accurate and stable dynamics prediction.

42 ENGINEERING↗

Effective kinetics driven by dynamic concentration gradients under coupled transport and reaction

Biogeochemical reaction kinetics are generally established from batch reactors where concentrations are uniform. In natural systems, many biogeochemical processes are characterized by spatially and temporally variable concentration gradients that often occur at scales which are not resolved by field measurements or biogeochemical and reactive transport models. Yet, it is not clear how these sub-scale chemical gradients affect reaction kinetics compared to batch kinetics. Here we investigate this question by studying the paradigmatic case of localized pulses of solute reacting with a solid or a dissolved species in excess. Additionally, we consider non-linear biogeochemical reactions, representative of mineral dissolution, adsorption and redox reactions, which we quantify using simplified power-law kinetics. The combined effect of diffusion and reaction leads to effective kinetics that differ quantitatively and qualitatively from the batch kinetics. Depending on the nonlinearity (reaction order) of the local kinetics, these effects lead to either enhancement or decrease of the overall reaction rate, and result in a rich variety of reaction dynamics. We derive analytical results for the effective kinetics, which are validated by comparison to direct numerical simulations for a broad range of Damköhler numbers and reaction order. Our findings provide new insights into the interpretation of imperfectly mixed lab experiments, the effective kinetics of field systems characterized by intermittent reactant release and the integration of sub-scale concentration gradients in reactive transport models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The on-axis magnetic well and Mercier's criterion for arbitrary stellarator geometries

A simplified analytical form of the on-axis magnetic well and Mercier's criterion for interchange instabilities for arbitrary three-dimensional magnetic field geometries is derived. For this purpose, a near-axis expansion based on a direct coordinate approach is used by expressing the toroidal magnetic flux in terms of powers of the radial distance to the magnetic axis. For the first time, the magnetic well and Mercier's criterion are then written as a one-dimensional integral with respect to the axis arclength. When compared with the original work of Mercier, the derivation here is presented using modern notation and in a more streamlined manner that highlights essential steps. Finally, these expressions are verified numerically using several quasisymmetric and non-quasisymmetric stellarator configurations including Wendelstein 7-X.

Physics↗

Barrier Function-based Reinforcement Learning for Emergency Control of Power Systems

Under voltage load shedding has been considered as a standard and effective measure to recover the voltage stability of the electric power grid under emergency and severe conditions. However, this scheme usually trips a massive amount of load which can be unnecessary and harmful to customers. Recently, deep reinforcement learning (RL) has been regarded and adopted as a promising approach that can significantly reduce the amount of load shedding. However, like most existing machine learning (ML)-based control techniques, RL control usually cannot guarantee the safety of the systems under control. In this paper, we introduce a novel safe RL method for load shedding of power systems, that can enhance the safe voltage recovery of the electric power grid after experiencing faults. Unlike standard RL method, the safe RL method integrates a Barrier function into the reward function. Consequently, the optimal control policy can render the power system to avoid the safety bounds. This method is general and can be applied to other safety-critical control problems. Numerical simulations on the 39-bus IEEE benchmark is performed to demonstrate the effectiveness of the proposed safe RL emergency control, as well as its adaptive capability to faults not seen in the training.

Vu, Thanh Long↗

Multiscale Electrothermal Design of a Modular Multilevel Converter for Medium-Voltage Grid-Tied Applications

As a key feature of modular multilevel converters (MMCs), a large number of semiconductor devices are employed in the converter and distributed over a stack of submodules. Each submodule has a strict temperature limit that imposes constraints on the operating range of the converter. Different loading conditions/losses in the submodules lead to unavoidable temperature variations inside the MMC, which consequently affect the system-level performance and reliability. This paper is focused on the electrothermal analysis and design of a medium-voltage silicon carbide (SiC)-based MMC system, from submodule power semiconductors to the overall MMC system integration of multiple submodules, for grid-connected applications. Loss calculations are performed to estimate the cooling requirements and aid thermal design at different levels. The performance of a forced-air cooling approach is analyzed within a numerical modeling framework. Maximum temperature of the SiC power modules is predicted using numerical tools. Thermal design of the MMC cabinet with various arrangements of air inlet(s) and outlet(s) is investigated and compared from a cooling performance perspective. A fully resolved model of the arrangement that yields optimal results is developed to accurately predict the temperature profile of the essential components in the submodules.

computational fluid dynamics↗

Pressure Modification or Barrier Issues during Polymer Flooding Enhanced Oil Recovery

Effective oil displacement from a reservoir requires adequate and properly directed pressure gradients in areas of high oil saturation. If the polymer bank is too large or too viscous during a polymer flood, the pressure drops from the injection well to the polymer front may act as a pressure modification or barrier by usurping most of the downstream driving force for oil displacement. Polymer injection pressures must be limited. The maximum allowable injection pressure is commonly constrained by caprock integrity, injection equipment, and/or regulations, even though fractures can be beneficial to polymer injectivity. This paper examines when the pressure-barrier concept limits the size and viscosity of the polymer bank during a polymer flood. Analytical and numerical methods are used to address this issue. We examine the relevance of the pressure modification concept for a wide variety of circumstances, including oil viscosities ranging from 10 cp to 1650 cp, vertical wells versus horizontal wells, single versus multiple layered reservoirs, permeability contrast, and crossflow between layers. We also examine the relation between the pressure-barrier concept and fractures and fracture extension during polymer injection. We demonstrate that in reservoirs with single layers, the pressure-barrier concept only limits the optimum viscosity of the injected polymer if the mobility of the polymer bank is less than the mobility of the displaced oil bank. The same is true for multizoned reservoirs with no crossflow between layers. Thus, for these cases, the optimum polymer viscosity is likely to be dictated by the mobility of the oil bank, unless other factors intervene. For multizoned reservoirs with free crossflow between layers, the situation is different. A compromise must be reached between injected polymer viscosity and the efficiency of oil recovery. This work is particularly relevant to viscous oil reservoirs where polymer viscosities are substantially lower than the oil viscosity.

58 GEOSCIENCES↗

Optical-Gating of Spin-based Quantum States (Final Report)

This project developed a generalizable strategy for optical control of spin-based quantum states through the Photoisomerization-Induced Spin–Charge Excited State (PISCES) process, in which a photochromic spirooxazine ligand bound to an electronically bistable metal complex enables reversible, room-temperature optical switching of spin states in both dilute matrices and the solid state. A multidisciplinary team integrated synthesis, spectroscopy, theory, and surface science to establish design principles for opto-spintronic quantum materials. Systematic structure–property studies across four spirooxazine series revealed that donor–π–acceptor interactions govern thermal isomerization, which proceeds via a rotational pathway. Pulsed EPR measurements demonstrated millisecond-scale coherence times in cobalt-dioxolene-spirooxazine complexes, establishing their promise as optically addressable molecular qubits; the approach was extended to Cu(II), Ni(II), and lanthanide complexes, including optical modulation of zero-field splittings and clock transitions. Two-dimensional IR spectroscopy resolved picosecond ground-state population exchange dynamics, while ab initio calculations elucidated photoisomerization mechanisms and parametrized Hamiltonians for spin relaxation and decoherence. Toward device integration, the team fabricated 2D polymer scaffolds for covalent qubit organization, developed tip-enhanced Raman imaging of molecular monolayers, and demonstrated optical gating of gate voltage in spirooxazine-graphene field-effect transistors. The project produced numerous publications, dissertations, and presentations, and trained over 30 researchers.

2D polymers↗

Modeling the topographic influence on aboveground biomass using a coupled model of hillslope hydrology and ecosystem dynamics

Abstract. Topographic heterogeneity and lateral subsurface flow at the hillslope scale of ≤1 km may have outsized impacts on tropical forest through their impacts on water available to plants under water-stressed conditions. However, vegetation dynamics and finer-scale hydrologic processes are not concurrently represented in Earth system models. In this study, we integrate the Energy Exascale Earth System Model (E3SM) land model (ELM) that includes the Functionally Assembled Terrestrial Ecosystem Simulator (FATES), with a three-dimensional hydrology model (ParFlow) to explicitly resolve hillslope topography and subsurface flow and perform numerical experiments to understand how hillslope-scale hydrologic processes modulate vegetation along water availability gradients at Barro Colorado Island (BCI), Panama. Our simulations show that groundwater table depth (WTD) can play a large role in governing aboveground biomass (AGB) when drought-induced tree mortality is triggered by hydraulic failure. Analyzing the simulations using random forest (RF) models, we find that the domain-wide simulated AGB and WTD can be well predicted by static topographic attributes, including surface elevation, slope, and convexity, and adding soil moisture or groundwater table depth as predictors further improves the RF models. Different model representations of mortality due to hydraulic failure can change the dominant topographic driver for the simulated AGB. Contrary to the simulations, the observed AGB in the well-drained 50 ha forest census plot within BCI cannot be well predicted by the RF models using topographic attributes and observed soil moisture as predictors, suggesting other factors such as nutrient status may have a larger influence on the observed AGB. The new coupled model may be useful for understanding the diverse impact of local heterogeneity by isolating the water availability and nutrient availability from the other external and internal factors in ecosystem modeling.

54 ENVIRONMENTAL SCIENCES↗

Weighted relaxation for multigrid reduction in time

Current trends in computer architectures now mean that faster computation speed must come primarily from increased concurrency, not faster clock speeds, which are stagnating. Thus, this situation creates bottlenecks for serial algorithms, including the well-known bottleneck for sequential time-integration, where each individual time-value (i.e., time-step) is computed sequentially. One approach to alleviate this and achieve parallelism in time is with multigrid. Here, in this work, we consider multigrid-reduction-in-time (MGRIT), a multilevel method applied to the time dimension that computes multiple time-steps in parallel. Like all multigrid methods, MGRIT relies on the complementary relationship between relaxation on a fine-grid and a correction from the coarse grid to solve the problem. All current MGRIT implementations are based on unweighted-Jacobi relaxation; here we introduce the concept of weighted relaxation to MGRIT. We derive new convergence bounds for weighted relaxation, and use this analysis to guide the selection of relaxation weights. Numerical results then demonstrate that by choosing appropriate non-unitary relaxation weights, one can achieve faster convergence rates and lower iteration counts for MGRIT when compared with unweighted relaxation. In most cases, weighted relaxation yields a 10%–20% saving in iterations, which is significant when using large high-performance computers. For A-stable integration schemes, results also illustrate that under-relaxation can restore convergence in some cases where unweighted relaxation is not convergent.

97 MATHEMATICS AND COMPUTING↗

Integration and Demonstration of Monitoring, Modeling, and Prediction of DV-1 Amendment Performance at the Bench Scale: DV-1 Amendment Demonstration

During fiscal years 2024 and 2025, the U.S. Department of Energy’s Hanford Field Office commissioned Pacific Northwest National Laboratory to conduct applied research aimed at reducing the cost, time, and uncertainty associated with in situ treatment of vadose zone contaminants at the Hanford Site. This report outlines the integration of three key research efforts into a meso-scale demonstration designed to advance field-scale solutions that aim to (1) optimize the delivery of chemical amendments to contaminated soils, (2) reduce uncertainty in amendment delivery performance assessment using advanced monitoring techniques, and (3) provide real-time insights into when and where amendment-induced precipitation reactions occur in the subsurface. To achieve these objectives, the tank-scale (~ 1 cubic meter) Geophysical Imaging of Flow and Transport (GIFT) system was developed. GIFT enables experimental testing of amendment delivery while incorporating automated multi-modal monitoring approaches, including pressure measurements, direct fluid sampling, and remote time-lapse geophysical imaging. The data generated from these monitoring techniques will serve as inputs for a generative artificial-intelligence-driven digital twin – a numerical simulation model designed to honor observed data while quantifying uncertainty in simulation accuracy. Using this simulator, researchers will refine an amendment injection strategy to maximize delivery efficiency within a low-permeability soil zone. Monitoring data will be interpreted through simulated outputs to enhance understanding of the injection process. The efficacy of this integrated approach will be evaluated through direct sampling at the conclusion of the experiment.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Predicting metal-binding proteins and structures through integration of evolutionary-scale and physics-based modeling

Metals are essential elements in all living organisms, binding to approximately 50% of proteins. They serve to stabilize proteins, catalyze reactions, regulate activities, and fulfill various physiological and pathological functions. While there have been many advancements in determining the structures of protein-metal complexes, numerous metal-binding proteins still need to be identified through computational methods and validated through experiments. Here, to address this need, we have developed the ESMBind workflow, which combines evolutionary scale modeling (ESM) for metal-binding prediction and physics-based protein-metal modeling. Our approach utilizes the ESM-2 and ESM-IF models to predict metal-binding probability at the residue level. In addition, we have designed a metal-placement method and energy minimization technique to generate detailed 3D structures of protein-metal complexes. Our workflow outperforms other models in terms of residue and 3D-level predictions. To demonstrate its effectiveness, we applied the workflow to 142 uncharacterized fungal pathogen proteins and predicted metal-binding proteins involved in fungal infection and virulence.

59 BASIC BIOLOGICAL SCIENCES↗

Implicit Multirate GARK Methods

This article considers multirate generalized-structure additively partitioned Runge–Kutta methods for solving stiff systems of ordinary differential equations with multiple time scales. These methods treat different partitions of the system with different timesteps for a more targeted and efficient solution compared to monolithic single rate approaches. With implicit methods used across all partitions, methods must find a balance between stability and the cost of solving nonlinear equations for the stages. In order to characterize this important trade-off, we explore multirate coupling strategies, problems for assessing linear stability, and techniques to efficiently implement Newton iterations for stage equations. Unlike much of the existing multirate stability analysis which is limited in scope to particular methods, we present general statements on stability and describe fundamental limitations for certain types of multirate schemes. New implicit multirate methods up to fourth order are derived, and their accuracy and efficiency properties are verified with numerical tests.

97 MATHEMATICS AND COMPUTING↗

Numerical and experimental investigation of the geometry dependent layer-wise evolution of temperature during laser powder bed fusion of Ti–6Al–4V

Abstract Laser powder bed fusion (L-PBF) is currently the additive manufacturing process with the widest industrial use for metal parts. Yet some hurdles persist on the way to a widespread industrial serial production, with reproducibility of the process and the resulting part properties being a major concern. As the geometry changes, so do the local boundary conditions for heat dissipation. Consequently, the use of global, geometry-independent processing parameters, which are today’s state of the art, may result in varying part properties or even defects. This paper presents a numerical simulation as a method to predict the geometry-dependent temperature evolution during the build. For demonstration, an overhang structure with varying angles towards the build platform was manufactured using Ti–6Al–4V. A calibrated infrared camera was integrated into a commercial L-PBF system to measure the temperature evolution over time for a total build height of 10 mm, and the results are used for validation of the simulation. It is shown that the simulation is capable of predicting the temperature between layers. The deviations between simulation and measurement remain in single digit range for smaller overhang structures (90°, 60° and 45°). For large overhang structures (30°), the simulation tends to over-predict the temperatures up to 15 °C. Experiments with varying process parameters showed the feasibility of energy reduction as compensation of the heat accumulation produced by overhang structures.

Li, Gefei (ORCID:0000000174837952)↗

A long short-term memory embedding for hybrid uplifted reduced order models

In this paper, we introduce an uplifted reduced order modeling (UROM) approach through the integration of standard projection based methods with long short-term memory (LSTM) embedding. Our approach has three modeling layers or components. In the first layer, we utilize an intrusive projection approach to model dynamics represented by the largest modes. The second layer consists of an LSTM model to account for residuals beyond this truncation. This closure layer refers to the process of including the residual effect of the discarded modes into the dynamics of the largest scales. However, the feasibility of generating a low rank approximation tails off for higher Kolmogorov n -width systems due to the underlying nonlinear processes. The third uplifting layer, called super-resolution, addresses this limited representation issue by expanding the span into a larger number of modes utilizing the versatility of LSTM. Therefore, our model integrates a physics-based projection model with a memory embedded LSTM closure and an LSTM based super-resolution model. In several applications, we exploit the use of Grassmann manifold to construct UROM for unseen conditions. We performed numerical experiments by using the Burgers and Navier-Stokes equations with quadratic nonlinearity. Finally, our results show robustness of the proposed approach in building reduced order models for parameterized systems and confirm the improved trade-off between accuracy and efficiency.

42 ENGINEERING↗

High-efficiency frost and ice control via sensing-assisted nanovibrational slippery surfaces

Frost and ice accretions on surfaces pose persistent challenges across numerous industrial, residential and transportation systems. While various removal strategies exist, they often suffer from limited effectiveness or high energy consumption, such as frosting delay, ice crack generation, and Joule heating. Here, in this work, we report a novel integrated approach combining vibrational quasi-liquid surface (QLS) and capacitive sensing for efficient condensate, frost, and ice management. Compared to Joule heating, our approach does not rely on complete melting and evaporation for removal, resulting in 68% and 95% energy savings for frost and ice removal, respectively. Our QLS coating significantly reduces surface retention forces, achieving 91% and 87% less residual mass compared to hydrophilic surfaces for frost and ice removal through surface nanovibration, respectively. The integrated capacitive sensor provides real-time detection of different phase states, enabling on-demand removal in precise timeframes. This sensor-assisted approach showed 3.8 times lower energy consumption compared to conventional Joule heating for defrosting. This synergistic integration of surface engineering, nanovibration, and intelligent sensing represents a significant advancement in phase change processes, offering an energy-efficient solution for frost and ice mitigation in energy-intensive systems.

Shen, Yuchen [Univ. of Texas at Dallas, Richardson↗

Strong Zero Modes in Integrable Quantum Circuits

It is a classic result that certain interacting integrable spin chains host robust edge modes known as strong zero modes (SZMs). In this Letter, we extend this result to the Floquet setting of local quantum circuits, focusing on a prototypical model providing an integrable Trotterization for the evolution of the XXZ Heisenberg spin chain. By exploiting the algebraic structures of integrability, we show that an exact SZM operator can be constructed for these integrable quantum circuits in certain regions of parameter space. Our construction, which recovers a well-known result by Paul Fendley in the continuous-time limit, relies on a set of commuting transfer matrices known from integrability, and allows us to easily prove important properties of the SZM, including normalizabilty. Our approach is different from previous methods and could be of independent interest even in the Hamiltonian setting. Furthermore, our predictions, which are corroborated by numerical simulations of infinite-temperature autocorrelation functions, are potentially interesting for implementations of the XXZ quantum circuit on available quantum platforms.

1-dimensional spin chains↗

Design and Stability Analysis of Control System in Multiport Autonomous Reconfigurable Solar Power Plants (MARS)

The Multiport Autonomous Reconfigurable Solar Power Plant (MARS) is an integrated photovoltaic (PV) power generation and energy storage system (ESS), that is designed to connect to both alternating current (AC) transmission grids and high-voltage direct current (HVDC) links. It is a three-phase plant consisting of numerous components with a complex hardware and hierarchical control architecture. This paper presents an approach to decouple the multivariable system of MARS using a recursive reduced-order and boundary layer system methodology. This approach enables efficient computation of the control parameters for the Ll, L2, and L3 controllers. To validate the effectiveness of the proposed control strategy, cyclic tests in accordance with pre-defined performance criteria using controller Hardware-in-the-Loop (cHIL) experiments are conducted. The results demonstrate that the MARS system operates consistently under steady-state conditions. Furthermore, the dynamic response of the MARS system to various grid events is analyzed, underlining the resilience of MARS in presence of faults or loss of generation within the connected WECC system.

Xia, Qian↗

Quantum Reinforcement Learning for Volt-VAR Control in Power Distribution Systems

Volt-VAR control (VVC) is crucial in active distribution networks for optimizing voltage profiles and minimizing network losses. While traditional deep reinforcement learning (DRL) algorithms exhibit promise for VVC, they often require extensive computational resources to handle such a high-dimensional problem. As a potential solution, quantum reinforcement learning (QRL) algorithms integrate the computational capabilities of quantum computing into the DRL framework. However, existing QRL algorithms struggle with complex VVC problems due to the limitations of current quantum hardware. To bridge this gap, this paper proposes an innovative QRL algorithm featuring an end-to-end architecture that integrates a classical autoencoder, variational quantum circuits (VQCs), and classical post-processing layers. This design efficiently compresses high-dimensional grid states, enabling VQCs to leverage quantum advantages while producing multiple control device outputs tailored for VVC tasks. Numerical studies on three representative distribution systems verify the effectiveness and scalability of the proposed QRL algorithm, and demonstrate its enhanced performance over classical approaches with only approximately 1% of the parameters. Additionally, the robustness of our developed algorithm is validated through noisy quantum environments.

97 MATHEMATICS AND COMPUTING↗