Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “scale coupling”

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 1,189 records · Page 66

Ab initio calculations in atoms, molecules, and solids, treating spin–orbit coupling and electron interaction on an equal footing

We incorporate explicit, non-perturbative treatment of spin–orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in which material specificity, electron correlation, and spin–orbit coupling effects can be captured accurately and on an equal footing, with favorable computational scaling vs system size. We adopt relativistic effective-core potentials that have been obtained by fitting to fully relativistic data and that have demonstrated a high degree of reliability and transferability in molecular systems. This results in a two-component spin-coupled Hamiltonian, which is then treated by generalizing the ab initio AFQMC approach. We demonstrate the method by computing the electron affinity in Pb, the bond dissociation energy in Br 2 and I 2 , and solid Bi.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A study of modal coupling procedures for the space shuttle

Various procedures for analytically coupling two or more substructures to obtain modal data for assembly, using data obtained from mode surveys of the individual components are discussed. Particular attention was paid to the applicability of the techniques investigated to the space shuttle, with the possible replacement of full scale mode surveys of the shuttle assembly by component mode surveys along with analytical coupling. The synthesis procedures formulated in this report can all handle redundant connections, although the presence of redundancies does add complication to one of the techniques. All of the procedures use the test data directly, without going through an intermediate analytical model, and no analytical stiffness data is required to supplement the mode survey data. The coupling precedures were initially verified and evaluated by applying them to analytical check problems.

Goldenberg, S.↗

2021 Summer SPE Project

SPE is a project in order to develop new, more physics-based, seismic models of explosions (see Nelson et al. 2013). One key component of this effort is numerical modeling enabled by modern state-of-art code/software. Accurate modeling of the shape and amplitude of seismic waves from their generation to their propagation to remote monitoring seismic stations is important to our ability to determine the origin and strength of the source from remote recording. In this project, the modeling is performed by coupling two codes HOSS and SPECFEM3D. HOSS models the dynamic nonlinear processes happening near the explosion. SPECFEM3D computes the propagation of seismic waves as they travel through 3D complex Earth models. SPECFEM3D was modified in order to be driven by a set of time-series calculated by HOSS in lieu of a seismic source. The goal of this summer project is the investigation of several questions pertinent to the establishment of a full end-to-end modeling capability from the high-rate strain regime area to remote distances where seismic station record seismic waves generated by explosions. The investigated questions are: (1) How to perform proper filtering? Direct-solution modeling only sustains a limited range of frequency depending on the grid size. As we go from one modeling domain to the other via coupling, the mesh size is getting coarser to allow modeling at large scale but also to account for the fact that high-frequency waves do not physically travel to large distances. So filtering of the time-series generated by the near-field hydrodynamic modeling is a current practice often employed but its effects on the modeled waveforms has to be investigated. (2) Quantitative assessment of the efficiency of attenuation to remove high-frequency content of the wavefield. This assessment will allow to create meshes with a grid size appropriate to the actual physics of wave propagation for a given explosion. (3) Checking that the coupling process and the two codes respect the cylindrical symmetry that is expected in the case of a pure explosion in a half-space. (4) The effect of the state-of-stress in the near-source area on the modeled seismic waveforms. These questions will be investigated through the modeling of SPE-4P, the fourth explosion of this series because it was designed to have little interaction with the geologic surrounding and the free surface of the Earth so that it is the most explosion-like experiment, with the most symmetries to be verified.

58 GEOSCIENCES↗

Shortwave feedbacks and El Nino-Southern Oscillation: Forced ocean coupled ocean-atmosphere experiments

Changes in tropical sea surface temperature (SST) can produce changes in cloudiness that modify incoming solar shortwave (SW) radiation, which in turn affects SST. The effects of this negative feedback on Pacific interannual variability are examined in forced ocean model and hybrid coupled ocean-atmosphere model simulations. Two empirical schemes are used to model the large-scale, low-frequency response of surface SW to SST anomalies. The first scheme attempts to account for the nonlocal nature of the atmospheric response to SST based patterns of covariability analyzed through singular value decomposition. In the observations the primary coupled mode of variability is composed of a SW anomaly in the central Pacific that covaries with anomalous SST in the eastern Pacific. This is applied in the model as a nonlocal feedback. The second scheme examines the effects of a purely local feedback with a spatially varying coefficient of magnitude chosen similar to the first scheme. In almost all cases the second scheme behaved similarly to the first, presumably because the correlation scale of SST is large enough for El Nino-Southern Oscillation (ENSO) dynamics that there is little sensitivity to the local approximation in the SW feedback. In simulations forced by time series of observed wind stress the SW feedback induced very minor SST damping. Results for a simpified heat budget analysis showed that while the SW feedback increased the local heat flux damping on SST, it also induced a mean shallowing of the mixed layer. The resulting changes in both the local mean vertical temperature gradient and the zonal velocity response to the wind stress acted to oppose the local heat flux damping effects. When the observed SW anomalies were applied to forced simulations, the simulated SST anomalies were modified as expected, and agreement with observed SST improved. In coupled simulations the SW feedbacks had greater impact than in the case of specified stress. The main effects were to decrease the magnitude of the warm and cold SST anomalies in the central Pacific, while leaving the pattern and evolution of ENSO anomalies essentially unchanged elsewhere. The SW feedbacks thus produce a modest improvement of the model ENSO SST pattern compared with observations, although they tended to shorten the period of the model ENSO cycle. Overall the results suggest that large-scale SW feedbacks are of quantitative importance to simulating some aspects of the ENSO cycle but are not critical to the overall occurrence of the phenomenon.

Waliser, Duane E.↗

A comprehensive modeling method for proton exchange membrane electrolyzer development

Hydrogen attracts significant interests as an effective energy carrier that can be derived from renewable sources. Hydrogen production using a proton-exchange membrane (PEM) electrolyzer can efficiently convert renewable power via water splitting in wide scales—from large, centralized generation to on-site production. Mathematical models with multiple scales and fidelities facilitate the continuing improvements of PEM electrolyzer development to improve performance, cost, and reliability. The model scopes and methods are presented in this paper, which also introduces a comprehensive PEM electrolysis modeling tool based on computational fluid dynamics (CFD) software, ANSYS/Fluent. The modeling tool incorporates electrochemical model of a PEM electrolysis cell to simulate the performance of coupled thermal-fluid, species transport, and electrochemical processes in a product-scale cell or stack by leveraging the powerful meshing generation and CFD solver of ANSYS/Fluent. The thermal-fluid modeling includes liquid water/gas two-phase flow and simulates a PEM electrolysis cell by using Fluent user-defined functions as add-on modules accounting for PEM-specific species transport and electrochemical processes. The modeling outcomes expediate PEM electrolyzer scaling up from basic material development and laboratory testing.

08 HYDROGEN↗

Investigation of Farm-to-Farm Interactions and Blockage Effects from AWAKEN using Large-Scale Numerical Simulations

A large-scale numerical computation of five wind farms was performed as a part of the American Wake Experiment (AWAKEN). This high-fidelity computation used the ExaWind/AMR-Wind LES solver to simulate a 100km × 100km domain containing 541 turbines under unstable atmospheric conditions matching previous measurements. The turbines were represented by Joukowski and OpenFAST coupled actuator disk models. Results of this qualitative comparison illustrate the interactions with wind farms with large scale ABL structures in the flow, as well as the extent of downstream wake penetration in the flow and blockage effects around wind farms.

Cheung, Lawrence C.↗

Numerical analysis of particle dispersion and deposition in coal combustion using large-eddy simulation

High-fidelity modeling provides a useful approach to investigate the particle dispersion and deposition mechanism in pulverized coal combustion. To be able to analyze these detailed mechanisms, this work couples detailed multiphysics models for poly-dispersed turbulent, particle-laden flow, particle and gas phase reaction chemistry, convective, conductive and radiative heat transfer, ash formation and deposition with a Large-Eddy Simulation (LES) approach to numerically simulate coal combustion in a downfired self-sustained oxy-fuel combustor (OFC). It is necessary to explicitly capture all but the highest frequency dynamics of the turbulence and its coupling with each of the other physical phenomena using LES. Effects of subgrid-scale unresolved turbulence on the particle motions are also analyzed by a novel Stokes number analysis. Due to the inherent relation ship between coal combustion and ash deposition, this study integrates the improved ash deposition model into the numerical simulation. Overall simulation results are compared with experimentally measured data from the OFC. The simulation and measured data for the averaged gas temperature and deposition rates agree with 5% and 28%. This study shows that high-fidelity LES coupled with other detailed multiphysics models running on a exascale computing facility can provide a good representation of complex coal combustion and deposition in a laboratory-scale furnace.

multiphysics model↗

Assessment of the ParFlow–CLM CONUS 1.0 integrated hydrologic model: evaluation of hyper-resolution water balance components across the contiguous United States

Abstract. Recent advancements in computational efficiency and Earth system modeling have awarded hydrologists with increasingly high-resolution models of terrestrial hydrology, which are paramount to understanding and predicting complex fluxes of moisture and energy. Continental-scale hydrologic simulations are, in particular, of interest to the hydrologic community for numerous societal, scientific, and operational benefits. The coupled hydrology–land surface model ParFlow–CLM configured over the continental United States (PFCONUS) has been employed in previous literature to study scale-dependent connections between water table depth, topography, recharge, and evapotranspiration, as well as to explore impacts of anthropogenic aquifer depletion to the water and energy balance. These studies have allowed for an unprecedented process-based understanding of the continental water cycle at high resolution. Here, we provide the most comprehensive evaluation of PFCONUS version 1.0 (PFCONUSv1) performance to date by comparing numerous modeled water balance components with thousands of in situ observations and several remote sensing products and using a range of statistical performance metrics for evaluation. PFCONUSv1 comparisons with these datasets are a promising indicator of model fidelity and ability to reproduce the continental-scale water balance at high resolution. Areas for improvement are identified, such as a positive streamflow bias at gauges in the eastern Great Plains, a shallow water table bias over many areas of the model domain, and low bias in seasonal total water storage amplitude, especially for the Ohio, Missouri, and Arkansas River basins. We discuss several potential sources for model bias and suggest that minimizing error in topographic processing and meteorological forcing would considerably improve model performance. Results here provide a benchmark and guidance for further PFCONUS model development, and they highlight the importance of concurrently evaluating all hydrologic components and fluxes to provide a multivariate, holistic validation of the complete modeled water balance.

O'Neill, Mary M. F. (ORCID:0000000221455165)↗

Collaborative Design of Robust Adaptation Pathways for Urban Flooding Resilience in Baltimore

Urban pluvial flooding poses a growing threat to the city of Baltimore, driven by changes in climate and rainfall, increased impervious area, aging infrastructure, and severe social inequity. Adaptations to urban flooding should strengthen community-scale resilience while navigating the uncertainties associated with future actions. However, the highly uncertain future climate and conflicting stakeholder objectives complicate the selection of effective and socially acceptable strategies. This study addresses these challenges through a community-informed Multi Objective Robust Decision Making (MORDM) process, coupled with Dynamic Adaptation Policy Pathways (DAPP). Community stakeholders are engaged on a large scale through community partnerships, including priority identification sessions, focus groups, and metric identification workshops. The combination of community partnership, MORDM, and DAPP will create an original set of adaptation pathways which are aligned with community goals and values, and furthermore are adjustable under changing future constraints and conditions. This framework will enhance the city's capacity to respond to evolving pluvial flood conditions while accounting for diverse stakeholder interests and will provide guidance for addressing both the immediate and long-term challenges of urban flooding in Baltimore.

BSEC↗

The Water Table Model (WTM) (v2.0.1): coupled groundwater and dynamic lake modelling

Abstract. Ice-free land comprises 26 % of the Earth's surface and holds liquid water that delineates ecosystems, affects global geochemical cycling, and modulates sea levels. However, we currently lack the capacity to simulate and predict these terrestrial water changes across the full range of relevant spatial (watershed to global) and temporal (monthly to millennial) scales. To address this knowledge gap, we present the Water Table Model (WTM), which integrates coupled components to compute dynamic lake and groundwater levels. The groundwater component solves the 2D horizontal groundwater flow equation using non-linear equation solvers from the C++ PETSc (Portable, Extensible Toolkit for Scientific Computation) library. The dynamic lake component makes use of the Fill–Spill–Merge (FSM) algorithm to move surface water into lakes, where it may evaporate or affect groundwater flow. In a proof-of-concept application, we demonstrate the continental-scale capabilities of the WTM by simulating the steady-state climate-driven water table for the present day and the Last Glacial Maximum (LGM; 21 000 calendar years before present) across the North American continent. During the LGM, North America stored an additional 14.98 cm of sea-level equivalent (SLE) in lakes and groundwater compared to the climate-driven present-day scenario. We compare the present-day result to other simulations and real-world data. Open-source code for the WTM is available on GitHub and Zenodo.

Callaghan, Kerry L. (ORCID:0000000226740838)↗

A Brief Overview of Reactive Transport Codes Used in CO 2 Applications

Reactive transport modelling consists of computational and numerical models that describe the coupled physical, chemical, mechanical, and biological processes interacting with each other over a broad range of spatial and temporal scales. This report reviews some of the reactive transport codes available in the literature for carbon dioxide (CO 2 ) applications and can assist the scientific community with the applicability of each code to solve a specific problem. Approaches implemented in these codes can be categorized in three groups: (i) continuum-scale, (ii) pore-scale, and (iii) hybrid-scale approaches. Theoretical foundations, numerical implementations, and application examples using the models are described. In the continuum approach, flow and transport are formulated in terms of a representative control volume of the medium and coupled with geochemical reactions. The medium is characterized by bulk parameters such as porosity, permeability, or reactive surface area. In the pore-scale approach, each point of space in the pore network is occupied by either a fluid or solid phase. The pore-scale approach requires an exact knowledge of the spatial and temporal phase distribution. In the hybrid-scale approach, media are described by multiple characteristic length-scales, with some regions using a pore-scale approach while others used a continuum approach.

01 COAL, LIGNITE, AND PEAT↗

Tunable electron–flexural phonon interaction in graphene heterostructures

Peculiar electron-phonon interaction characteristics underpin the ultrahigh mobility, electron hydrodynamics, superconductivity, and superfluidity observed in graphene heterostructures. Here, the Lorenz ratio (L) between the electronic thermal conductivity and the product of the electrical conductivity and temperature provides unique insight into electron-phonon interactions that is inaccessible to past graphene measurements. Here we show an unusual L peak in degenerate graphene near 60 Kelvin and decreased peak magnitude with increased mobility. When combined with ab initio calculations of the many-body electron-phonon self-energy and analytical models, this experimental observation reveals that broken reflection symmetry in graphene heterostructures can relax a restrictive selection rule to allow quasielastic electron coupling with an odd number of flexural phonons, contributing to the increase of L toward the Sommerfeld limit at an intermediate temperature sandwiched between the low-temperature hydrodynamic regime and the inelastic electron-phonon scattering regime above 120 Kelvin. In contrast to past practices of neglecting flexural phonon contributions to transport in two-dimensional materials, this work suggests that tunable electron-flexural phonon coupling can provide a handle to control quantum matter at the atomic scale, such as magic angle twisted bilayer graphene where low-energy excitations may mediate Cooper pairing of flat-band electrons.

36 MATERIALS SCIENCE↗

A quantitative risk assessment framework for fault reactivation in underground hydrogen storage: Coupled simulation and deep learning approach

Underground hydrogen storage (UHS) is emerging as a critical solution for large-scale energy storage. However, like all subsurface fluid injection activities, UHS poses the risk of injection-induced fault reactivation. Accurate risk assessment is essential to ensuring the safety and efficiency of UHS operations. This study presents the development of deep-learning surrogate models for fault reactivation prediction in UHS, trained on a comprehensive database of fully coupled fluid flow-geomechanics simulations. Our findings reveal that analytical models often yield unreliable estimates, with errors up to 54% in the allowable injection pressure, potentially leading to a 40% reduction in UHS operational capacity. The developed surrogate models were incorporated into a quantitative risk assessment (QRA) framework, enabling probabilistic evaluation of fault reactivation risk while accounting for uncertainties in the input variables. Site-specific features, such as horizontal stress gradients, fault’s dip and strike angles, and operational parameters like bottom-hole injection pressure and well-fault distance, were identified as the primary drivers of fault reactivation across various stress regimes. Whereas other hydraulic, geological, and poroelastic reservoir properties were found to have a secondary impact. Notably, we observed that the risk of fault reactivation for a critically oriented fault with a static friction coefficient greater than 0.55 remains below 10% in a normal faulting stress regime. However, the risk significantly increases as the stress regime transitions from normal to strike-slip and ultimately to reverse faulting conditions. These findings underscore the importance of rigorous site characterization and comprehensive QRA evaluations to optimize UHS performance and minimize geomechanical risks.

25 ENERGY STORAGE↗

The Sun, Its Extended Corona, the Interplanetary Space, the Earth's Magnetosphere, Ionosphere, Middle and Low Atmosphere, are All Parts of a Complex System - the Heliosphere

Various manifestations of solar activity cause disturbances known as space weather effects in the interplanetary space, near-Earth environment, and all the Earth's "spheres. Longterm variations in the frequency, intensity and relative importance of the manifestations of solar activity are due to the slow changes in the output of the solar dynamo, and they define space climate. Space climate governs long-term variations in geomagnetic activity and is the primary natural driver of terrestrial climate. To understand how the variable solar activity affects the Earth's environment, geomagnetic activity and climate on both short and long time scales, we need to understand the origins of solar activity itself and its different manifestations, as well as the sequence of coupling processes linking various parts of the system. This session provides a forum to discuss the chain of processes and relations from the Sun to the Earth's surface: the origin and long-term and short-term evolution of solar activity, initiation and temporal variations in solar flares, CMEs, coronal holes, the solar wind and its interaction with the terrestrial magnetosphere, the ionosphere and its connection to the neutral dominated regions below and the plasma dominated regions above, the stratosphere, its variations due to the changing solar activity and its interactions with the underlying troposphere, and the mechanisms of solar influences on the lower atmosphere on different time-scales. Particularly welcome are papers highlighting the coupling processes between the different domains in this complex system.

Gopalswamy, Natchimuthuk↗

Asynchronous Reciprocal Coupling of Martini 2.2 Coarse-Grained and CHARMM36 All-Atom Simulations in an Automated Multiscale Framework

The appeal of multiscale modeling approaches is predicated on the promise of combinatorial synergy. However, this promise can only be realized when distinct scales are combined with reciprocal consistency. Here, we consider multiscale molecular dynamics (MD) simulations that combine the accuracy and macromolecular flexibility accessible to fixed-charge all-atom (AA) representations with the sampling speed accessible to reductive, coarse-grained (CG) representations. AA-to-CG conversions are relatively straightforward because deterministic routines with unique outcomes are achievable. Conversely, CG-to-AA conversions have many solutions due to a surge in the number of degrees of freedom. While automated tools for biomolecular CG-to-AA transformation exist, we find that one popular option, called Backward, is prone to stochastic failure and the AA models that it does generate frequently have compromised protein structure and incorrect stereochemistry. Although these shortcomings can likely be circumvented by human intervention in isolated instances, automated multiscale coupling requires reliable and robust scale conversion. In this work, we detail an extension to Multiscale Machine-learned Modeling Infrastructure (MuMMI), including an improved CG-to-AA conversion tool called sinceCG. This tool is reliable (~98% weakly correlated repeat success rate), automatable (no unrecoverable hangs), and yields AA models that generally preserve protein secondary structure and maintain correct stereochemistry. We describe how the MuMMI framework identifies CG system configurations of interest, converts them to AA representations, and simulates them at the AA scale while on-the-fly analyses provide feedback to update CG parameters. Application to systems containing the peripheral membrane protein RAS and proximal components of RAF kinase on complex eight-component lipid bilayers with ~1.5 million atoms is discussed in the context of MuMMI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Model Based Validation of Intelligent Powertrain Strategies for Connected and Automated Vehicles

Systems incorporating Vehicle to Everything (V2X) and conventional cellular based communication in vehicles can significantly help improve energy consumption via a combination of intelligent powertrain control strategies, smarter routing algorithms and driving in such a way as to minimize fuel economy and the emission of carbon dioxide, known as "eco-driving." In projects led by the Southwest Research Institute (SwRI), large-scale traffic simulations are created to model real-world scenarios with dynamic behavior that is reactive to imposed changes. Coupled with high fidelity powertrain models, the closed loop framework enables research and development of such Connected and Automated Vehicle (CAV) enabled technologies at scale. This paper will discuss a traffic system simulation environment that was built based on the High Street urban corridor in Columbus, Ohio. Eco-driving strategies were tested at scale on a variety of powertrain platforms – internal combustion engines, hybrid electric and fully electric vehicles. Furthermore, the paper will focus on hybrid electric powertrain modeling along with details on how the powertrain model was leveraged to develop a sophisticated clustering scheme to help down-select speed traces from large scale simulation studies for validation on vehicle dynamometer. Nominal energy consumption improvement around 12% was observed with good match between simulation studies and vehicle testing.

33 ADVANCED PROPULSION SYSTEMS↗

Coupling-dependent antiferromagnetic-ferromagnetic ordering in a pinwheel artificial spin ice

Nanopatterned magnetic thin films offer a platform for exploration of tailored magnetic properties such as emergent long-range order. A prominent example is artificial spin ice (ASI), where an arrangement of nanoscale magnetic elements, acting as macrospins, interact via their dipolar fields. In this study, we discuss the transition from antiferromagnetic (AFM) to ferromagnetic (FM) long-range order in a square lattice ASI as the magnetic elements are gradually rotated through 45⁢° to a “pinwheel” configuration. The AFM-FM transition is observed experimentally using synchrotron radiation x-ray spectromicroscopy and occurs for a certain rotation angle of the nanomagnets, dependent on the dipolar coupling strength determined by the separation of the magnets in the lattice. Large-scale magnetic dipole simulations show that the point-dipole approximation fails to capture the correct AFM-FM transition angle. However, excellent agreement with experimental data is obtained using a dumbbell-dipole model, which better reflects the actual dipolar fields of the magnets. This model also explains the coupling dependence of the transition angle, another feature not captured by the point-dipole model. Our findings resolve a discrepancy between measurement and theory in previous work on “pinwheel” ASIs and establish the coupling dependence of the AFM-FM transition. The revised dipole model, with a more accurate representation of the stray field, offers more precise control of magnetic order in artificial spin systems.

Artificial spin ice↗

The short ionizing photon mean free path at z = 6 in Cosmic Dawn III, a new fully coupled radiation-hydrodynamical simulation of the Epoch of Reionization

ABSTRACT Recent determinations of the mean free path of ionizing photons (mfp) in the intergalactic medium (IGM) at z = 6 are lower than many theoretical predictions. In order to gain insight, we investigate the evolution of the mfp in our new massive fully coupled radiation-hydrodynamics cosmological simulation of reionization: Cosmic Dawn III (CoDa III). CoDa III’s scale ($\rm 94^3 \, cMpc^3$) and resolution ($\rm 8192^3$ grid) make it particularly suitable to study the IGM during reionization. The simulation was performed with ramses-cudaton on Summit, and used 13 1072 processors coupled to 24 576 GPUs, making it the largest reionization simulation, and largest ever ramses simulation. A superior agreement with global constraints on reionization is obtained in CoDa III over Cosmic Dawn II (CoDa II), especially for the evolution of the neutral hydrogen fraction and the cosmic photoionization rate, thanks to an improved calibration, later end of reionization (z = 5.6), and higher spatial resolution. Analysing the mfp, we find that CoDa III reproduces the most recent observations very well, from z = 6 to z = 4.6. We show that the distribution of the mfp in CoDa III is bimodal, with short (neutral) and long (ionized) mfp modes, due to the patchiness of reionization and the coexistence of neutral versus ionized regions during reionization. The neutral mode peaks at sub-kpc to kpc scales of mfp, while the ionized mode peak evolves from 0.1 Mpc h−1 at z = 7 to ∼10 Mpc h−1 at z = 5.2. Computing the mfp as the average of the ionized mode provides the best match to the recent observational determinations. The distribution reduces to a single neutral (ionized) mode at z > 13 (z < 5).

Lewis, Joseph S. W. (ORCID:0000000179178474)↗