Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Coupled Simulation”

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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Optimizing radar scan strategies for tracking isolated deep convection using observing system simulation experiments

Abstract. Optimizing radar observation strategies is one of the most important considerations in pre-field campaign periods. This is especially true for isolated convective clouds that typically evolve faster than the observations captured by operational radar networks. This study investigates uncertainties in radar observations of the evolution of the microphysical and dynamical properties of isolated deep convective clouds developing in clean and polluted environments. It aims to optimize the radar observation strategy for deep convection through the use of high-spatiotemporal cloud-resolving model simulations, which resolve the evolution of individual convective cells every 1 min, coupled with a radar simulator and a cell tracking algorithm. The radar simulation settings are based on the Tracking Aerosol Convection Interactions ExpeRiment (TRACER) and Experiment of Sea Breeze Convection, Aerosols, Precipitation and Environment (ESCAPE) field campaigns held in the Houston, TX, area but are generalizable to other field campaigns focusing on isolated deep convection. Our analysis produces the following four outcomes. First, a 5–7 m s−1 median difference in maximum updrafts of tracked cells is shown between the clean and polluted simulations in the early stages of the cloud lifetimes. This demonstrates the importance of obtaining accurate estimates of vertical velocity from observations if aerosol impacts are to be properly resolved. Second, tracking of individual cells and using vertical cross section scanning every minute capture the evolution of precipitation particle number concentration and size represented by polarimetric observables better than the operational radar observations that update the volume scan every 5 min. This approach also improves multi-Doppler radar updraft retrievals above 5 km above ground level for regions with updraft velocities greater than 10 m s−1. Third, we propose an optimized strategy composed of cell tracking by quick (1–2 min) vertical cross section scans from more than one radar in addition to the operational volume scans. We also propose the use of a single-RHI (range height indicator) updraft retrieval technique for cells close to the radars, for which multi-Doppler radar retrievals are still challenging. Finally, increasing the number of deep convective cells sampled by such observations better represents the median maximum updraft evolution with sample sizes of more than 10 deep cells, which decreases the error associated with sampling the true population to less than 3 m s−1.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Development of a Model for Irradiation-Induced Grain Growth in UO2 thin films

In this work, we develop a model of irradiation-induced grain growth in UO2 using the MARMOT mesoscale nuclear materials simulation tool. We couple the existing thermally activated grain growth model with a heat conduction model that includes random heat sources representing thermal spikes. We compare the results with the irradiation data on UO2 thin films.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Towards multiscale modeling of ocean surface turbulent mixing using coupled MPAS-Ocean v6.3 and PALM v5.0

A multiscale modeling approach for studying the ocean surface turbulent mixing is explored by coupling an ocean general circulation model (GCM) MPAS-Ocean with the Parallelized Large Eddy Simulation Model (PALM). The coupling approach is similar to the superparameterization approach that has been used to represent the effects of deep convection in atmospheric GCMs. However, the focus of this multiscale modeling approach is on the small-scale turbulent mixing and their interactions with the larger-scale processes in the ocean, so that a more flexible coupling strategy is used. To reduce the computational cost, a customized version of PALM is ported on the general-purpose graphics processing unit (GPU) with OpenACC, achieving 10–16 times overall speedup as compared to running on a single CPU. Even with the GPU-acceleration technique, a superparameterization-like approach to represent the ocean surface turbulent mixing in GCMs using embedded high fidelity and three-dimensional large eddy simulations (LESs) over the global ocean is still computationally intensive and infeasible for long simulations. However, running PALM regionally on selected MPAS-Ocean grid cells is shown to be a promising approach moving forward. The flexible coupling between MPAS-Ocean and PALM allows further exploration of the interactions between the ocean surface turbulent mixing and larger-scale processes, as well as future development and improvement of ocean surface turbulent mixing parameterizations for GCMs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Time scales for nonlinear processes in preheating after multifield inflation with nonminimal couplings

We have conducted extensive lattice simulations to study the postinflation dynamics of multifield models involving nonminimal couplings. In this work, we explore the parameter dependence of preheating in these models and describe the various time scales that control such nonlinear processes as energy transfer, rescattering, and the approach to radiation domination and thermalization. In the limit of large nonminimal couplings ($ξ_I$ ~ 100), we find that efficient transfer of energy from the inflaton condensate to radiative degrees of freedom, emergence of a radiation-dominated equation of state, and the onset of thermalization each consistently occur within $N_{\text{reh}} ≲ 3 e$-folds after the end of inflation, largely independent of the values of the other couplings in the models. The exception is the case of negative ellipticity, in which there is a misalignment between the dominant direction in field space along which the system evolves and the larger of the nonminimal couplings $ξ_I$. In those cases, the field-space-driven parametric resonance is effectively shut off. More generally, the competition between the scalar fields’ potential and the field-space manifold structure can yield interesting phenomena such as two-stage resonances. Across many regions of parameter space, we find efficient re-scattering between the distinct fields, leading to a partial memory loss of the shape of the initial fluctuation spectrum. Despite the explosive particle production, which can lead to a quick depletion of the background energy density, the nonlinear processes do not induce any superhorizon correlations after the end of inflation in these models, which keeps predictions for cosmic microwave background observables unaffected by the late-time amplification of isocurvature fluctuations. Hence the excellent agreement between primordial observables and recent observations is preserved for this class of models, even when we consider postinflation dynamics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Model Reduction by Generalized Falk Method for Efficient Field-Circuit Simulations

The Generalized Falk Method (GFM) for coordinate transformation, together with two model-reduction strategies based on this method, are presented for efficient coupled field-circuit simulations. Each model-reduction strategy is based on a decision to retain specific linearly-independent vectors, called trial vectors, to construct a vector basis for coordinate transformation. The reduced-order models are guaranteed to be stable and passive since the GFM is a congruence transformation of originally symmetric positive definite systems. We also show that, unlike the Pad´e-via-Lanczos (PVL) method, the GFM does not generate unstable positive poles while reducing the order of circuit problems. Further, the proposed GFM is also faster when compared to methods of the type Lanczos (or Krylov) that are already widely used in circuit simulations for electrothermal and electromagnetic problems. The concept of response participation factors is introduced for the selection of the trial vectors in the proposed model-reduction methods. Further, we present methods to develop simple equivalent circuit networks for the field component of the overall field-circuit system. The implementation of these equivalent circuit networks in circuit simulators is discussed. With the proposed model-reduction strategies, significant improvement on the efficiency of the generalized Falk method is illustrated for coupled field-circuit problems.

42 ENGINEERING↗
DOE OSTI2020

Optimal control of coupled quantum systems based on the first-order Magnus expansion: Application to multiple dipole-dipole-coupled molecular rotors

This paper presents a method for performing approximate optimal control simulations for quantum systems with multiple coupled degrees of freedom. In this work, the time evolution is simulated using the first-order Magnus expansion in the interaction picture, where the couplings between different degrees of freedom are treated as the perturbation. A numerical implementation procedure is presented that leverages upon pairwise couplings and the separability of the zeroth-order time evolution operator to achieve a reduced computational cost, which is analyzed with respect to the number of degrees of freedom. The formulation is compatible with gradient-free methods to optimize the control field, and a stochastic hill climbing algorithm is adopted for this purpose. As illustrations, optimal control simulations are performed for systems of two and three dipole-dipole-coupled molecular rotors under the influence of a control field. For the two-rotor system, the field is optimized to achieve either orientation or entanglement objectives. For the three-rotor system, the field is optimized either to orient all three rotors in the same direction or to orient one rotor in a particular direction while the other two rotors point in the opposite direction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Enhanced Interfacial Electron Transfer in Photocatalyst-Natural Enzyme Coupled Artificial Photosynthesis System: Tuning Strategies and Molecular Simulations

Laccase is capable of catalyzing a vast array of reactions, but its low redox potential limits its potential applications. The use of photocatalytic materials offers a solution to this problem by converting absorbed visible light into electrons to facilitate enzyme catalysis. Herein, MIL-53(Fe) and NH 2 -MIL-53(Fe) serve as both light absorbers and enzyme immobilization carriers, and laccase is employed for solar-driven chemical conversion. Electron spin resonance spectroscopy results confirm that visible light irradiation causes rapid transfer of photogenerated electrons from MOF excitation to T1 Cu(II) of laccase, significantly increasing the degradation rate constant of tetracycline (TC) from 0.0062 to 0.0127 min -1 . Conversely, there is only minimal or no electron transfer between MOF and laccase in the physical mixture state. Theoretical calculations demonstrate that the immobilization of laccase's active site and its covalent binding to the metal-organic framework surface augment the coupled system's activity, reducing the active site accessible from 27.8 to 18.1 Å. In conclusion, the constructed photo-enzyme coupled system successfully combines enzyme catalysis’ selectivity with photocatalysis's high reactivity, providing a promising solution for solar energy use.

36 MATERIALS SCIENCE↗
DOE OSTI2021

NEAMS Workbench Workflows

Modeling and simulation efforts frequently involve loosely coupled workflows. Automation of workflows, data exchanges, and simulation software execution is a productive and often desired feature or improvement for enhancing consistency of results and productivity of the analyst. It facilitates cross-collaboration of different analysts of multidisciplinary simulation by streamlining data exchange processes across local and high performance computing resources. This report proposes a high-level, extensible workflow module to enable consistent and efficient use of tools integrated into the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Workbench with as little user intervention as possible.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Determining critical points to control electric lighting to meet circadian lighting requirements and minimize energy use

Designing electric lighting systems to meet circadian lighting requirements may raise light levels and consequently energy use compared to existing practices. To reduce energy use, electric lighting can be controlled to be dimmed or turned off when sufficient daylight levels are available in space. This requires input from one or a few critical measurement points. However, it is unclear how critical points can be determined to ensure that all occupants receive the needed light levels while reducing electric lighting energy. This paper discusses three approaches for selecting critical points and utilizes annual daylight simulations modified to account for sky spectra, and coupled with spectral electric lighting simulations. Among the three evaluated approaches, the use of continuous daylight autonomy (modified to use EML measured at eye positions) is helpful for estimating electric lighting energy for dimmable electric lighting systems, and for identifying energy-saving strategies.

Abboushi, Belal K.↗
DOE OSTI2025

Deep Learning–Assisted Multiobjective Optimization of Geological CO 2 Storage Performance under Geomechanical Risks

In geological CO 2 storage, designing the optimal well control strategy for CO 2 injection to maximize CO 2 storage while minimizing the associated geomechanical risks is not trivial. This challenge arises due to pressure buildup, CO 2 plume migration, the highly nonlinear nature of geomechanical responses to rock-fluid interaction, and the high computational cost associated with coupled flow and geomechanics simulations. In this paper, we introduce a novel optimization framework to address these challenges. The optimization problem is formulated as follows: maximize total CO 2 storage while minimizing geomechanical risks by adjusting the injection schedules within bounded constraints. The geomechanical risks are primarily driven by injection-induced pressure build-up, which is characterized by ground displacement and the induced microseismicity. We used the Fourier neural operator (FNO)-based deep learning model to construct surrogate models, replacing the time-consuming coupled flow and geomechanics simulations for evaluating the aforementioned objective functions. The developed surrogate models have been incorporated into a multiobjective optimization framework through a genetic algorithm to reduce the computational burden. The proposed optimization framework reduces the computational cost from approximately 2,400 hours, when using objective function evaluations based on physics-based simulations, to around 20 minutes. A set of Pareto-optimal solutions of the proposed workflow yields nontrivial optimal decisions, reducing the microseismicity potential and the vertical displacement. This Pareto front highlights the optimal trade-offs between CO 2 storage amount, safety, and ground displacement, emphasizing the need for careful optimization and management of injection strategies to achieve a balanced outcome. The novelty of this work is twofold. First, we demonstrate the importance of incorporating the minimization of the geomechanical risks as objective functions into the CO 2 storage optimization workflow to mitigate the potential risk of induced microseismicity and ground displacement. Second, we leverage the FNO-based surrogate models to optimize a real-field CO 2 storage operation.

42 ENGINEERING↗
DOE OSTI2022

Multi-Physics Coupled Seismic Safety Analysis of Molten-Salt Reactors

Pool-type Molten Salt Reactors (MSRs) are a promising advanced nuclear reactor concept relying on passive physical behavior to provide increased safety characteristics. The high heat capacity, high boiling point, unpressurized liquid salt contains the nuclear fuel and as it passes through the vessel achieves criticality and produces nuclear power. The salt then carries away the heat produced along with the delayed neutron precursors towards heat exchangers and primary pumps before entering the core. This forms a highly coupled multiphysics problem between neutronics and fluid flow, which makes modeling these reactors challenging. The safety/licensing case heavily relies on modeling and simulation to prove their safety, and significant effort has been expanded by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to develop the appropriate simulation tools. Their safety/licensing will require a thorough analysis of their behavior during earthquake-based transients. Earthquakes are a transient condition commonly experienced in many regions, and are safely survived by dozens of reactors every year. Nonetheless, significant conservatisms were introduced with limited predictive modeling and simulation available. The first-of-a-kind capability developed by this research will allow for engineers to analyze ranges of design-basis and beyond-design basis accident scenarios to assess the integrity of the reactor vessel and surrounding system, possibly allowing for limiting the costly conservatisms in the design. This projects uses MASTODON, Griffin, and Pronghorn in the NEAMS ecosystem to model the coupled multiphysics problem posed by an earthquake in a molten salt reactor. It marches through a number of number of coupling schemes, from uncoupled simulations to tightly two-way coupled simulations. The appropriate level of coupling for these simulations will then be determined based on the accuracy in the quantities of interest (QoI) and computational effort involved in each scheme. The QoIs chosen for this paper include the mass flow rate across the heat exchanger (for Pronghorn simulations), power output of the reactor (for Griffin simulations), and the maximum Von Mises stress (for MASTODON simulations). This summary paper reports on the current progress of this project, with 2D tightly coupled multiphysics results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer

Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses the results obtained with the real-time equation-of-motion CC cumulant (RT-EOM-CC) approach and CC Green’s function (CCGF) approaches in applications to the water and water dimer molecules. Here, we compare the ionization potentials obtained with these methods for the valence region with the results obtained with the coupled-cluster with singles, doubles, and perturbative triples formulation as a difference of energies for N and N – 1 electron systems. All methods show good agreement with each other. They also agree well with the experiment with errors usually below 0.1 eV for the ionization potentials. We also analyze unique features of the spectral functions, associated with the position of satellite peaks, obtained with the RT-EOM-CC and CCGF methods employing single and double excitations, as a function of the monomer OH bond length and the proton transfer coordinate in the dimer. Finally, we analyze the impact of the basis set effects on the quality of calculated ionization potentials and find that the basis set effects are less pronounced for the augmented-type sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

BISON fuel performance modeling optimization for experiment X447 and X447A using axial swelling and cladding strain measurements

With the recent need to qualify new reactor designs such as the Versatile Test Reactor (VTR), fuel performance calculations need to be performed to determine safety criteria of the proposed designs. In order to validate the fuel performance results obtained by a fuel performance code, BISON, for new reactor designs, legacy fuel from EBR-II and FFTF MFF with Post -Irradiation Examination (PIE) data need to be used as validation cases to benchmark models. Here in this work, BISON has been paired with the Fuels Irradiation & Physics Database (FIPD) and IFR Materials Information System (IMIS) to supply PIE data for comparison with simulations of EBR-II experiments X447/X447A. X447/X447A were assessed by implementing models for Fuel Cladding Chemical Interaction (FCCI) within BISON and optimizing the friction coefficient between the fuel surface and the cladding, the anisotropic swelling factor, and the HT9 first thermal creep scalar (which scales the first term in the HT9 creep equation) to best match the PIE axial fuel swelling height and cladding profilometry for all pins in X447/X447A. The optimal values were found using a generic algorithm developed to select different values for the three parameters until end criteria was met and error couldn’t be reduced further. The BISON-simulated cladding profilometry was evaluated using Standard Error of the Estimate (SEE) to account for the profile shape of the cladding profilometry. Optimal values for the friction coefficient, anisotropic fuel swelling factor, and HT9 first thermal creep scalar were found to best fit the BISON simulation results to the PIE measurements found in IMIS and FIPD. Improvements to current models are suggested to account for the underprediction of fuel swelling at low burnups and the overprediction of fuel swelling at higher burnups observed for the axial fuel swelling height. Although two pins in EBR-II X447/X447A (DP70 and DP75) were known to fail due to FCCI, none of the pins simulated in BISON reached a cumulative damage fraction (CDF) above 0.008 with FCCI correlations coupled in the BISON simulations. The error estimate generated for all pins in X447/X447A using optimal values was 209 µm, which is deemed acceptable.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Zero-Field NMR and Millitesla-SLIC Spectra for >200 Molecules from Density Functional Theory and Spin Dynamics

NMR is usually performed at magnetic fields of 1 T and above to obtain sufficient sensitivity and spectral dispersion to identify chemicals based on chemical shifts and J couplings. At lower fields, the advent of hyperpolarization technologies and sensitive detectors can address sensitivity concerns. However, it remains disputed whether spectral signatures at zero and ultra-low fields are sufficient for chemical identification. Here, we report an all–electron DFT-based batch calculation of J-coupling constants, which are used to generate J coupling NMR spectra at zero field and 6.5 mT for over 200 small molecules. In the developed computational tool chain, we first used the all-electron FHI-aims code to calculate the molecular J couplings and chemical shifts. We then fed the calculated NMR parameters into the NMR simulation package SPINACH to simulate both heteronuclear J coupling spectra at zero-field, and homonuclear J coupling spectra as spin-lock induced crossing (SLIC) spectra at ultra-low field (6.5 mT). The resulting spectra demonstrate that zero and ultra-low field NMR spectra can represent unique identifiers of chemical structure for small molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Evaluation of Nuclear Spent Fuel Disposal in Clay-Bearing Rock - Process Model Development and Experimental Studies

This report represents the milestone deliverable M2SF-23SN010301072 “Evaluation of Nuclear Spent Fuel Disposal in Clay-Bearing Rock - Process Model Development and Experimental Studies” The report provides a status update of FY23 activities for the work package Argillite Disposal work packages for the DOE-NE Spent Fuel Waste Form Science and Technology (SFWST) Program. Clay-rich geological media (often referred as shale or argillite) are among the most abundant type of sedimentary rock near the Earth’s surface. Argillaceous rock formations have the following advantageous attributes for deep geological nuclear waste disposal: widespread geologic occurrence, found in stable geologic settings, low permeability, self-sealing properties, low effective diffusion coefficient, high sorption capacity, and have the appropriate depth and thickness to host nuclear waste repository concepts. The DOE R&D program under the Spent Fuel Waste Science Technology (SFWST) campaign has made key progress (through experiment, modeling, and testing) in the study of chemical and physical phenomena that could impact the long-term safety assessment of heat-generating nuclear waste disposition in clay/shale/argillaceous rock. International collaboration activities comprising field-scale heater tests, field data monitoring, and laboratory-scale experiments provide key information on changes to the engineered barrier system (EBS) material exposed high thermal loads. Moreover, consideration of direct disposal of large capacity dual-purpose canisters (DPCs) as part of the back-end SNF waste disposition strategy has generated interest in improving our understanding of the effects of elevated temperatures on the engineered barrier system (EBS) design concepts. Chemical and structural analyses of sampled bentonite material from laboratory tests at elevated temperatures are key to the characterization of thermal effects affecting bentonite clay barrier performance. The knowledge provided by these experiments is crucial to constrain the extent of sacrificial zones in the EBS design during the thermal period. Thermal, hydrologic, mechanical, and chemical (THMC) data collected from heater tests and laboratory experiments have been used in the development, validation, and calibration of THMC simulators to model near-field coupled processes. This information leads to the development of simulation approaches to assess issues on coupled processes involving porous media flow, transport, geomechanical phenomena, chemical interactions with barrier/geologic materials, and the development of EBS concepts. These lines of knowledge are central to the design of deep geological backfilled repository concepts where temperature plays a key role in the EBS behavior, potential interactions with host rock, and long-term performance in the safety assessment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Design Power Control Strategies of Grid-Forming Inverters for Microgrid Application

This paper develops and compares two control schemes in the application control layer of a non-phase-locked loop (non-PLL) grid-forming (GFM) inverter to gain insight and understanding into how the two schemes affect the dynamic responses of GFM inverters and the transition operation of microgrids. The first scheme adopts power tracking based on an outer current loop in grid-connected mode and droop control in islanded mode, and the second uses droop control in both grid-connected and islanded modes. Analytical study is developed to compare the performance of these two strategies from various aspects, including fundamental differences, transition operation, power tracking, and P-Q capability with low point-of-common-coupling (PCC) voltages. Extensive simulation testing is carried out to validate the control performance of these two control strategies, and the simulation testing confirms the findings of the analytic study. Finally, the second strategy is recommended because of its superior control performance and ease of implementation. The analysis and results are useful in developing reliable control schemes for non-PLL GFM inverters because increasing numbers of inverters will work as non-PLL grid-forming sources in future grids because of their improved stability and reliability.

grid-forming↗
DOE OSTI2024

GEOS: A performance portable multi-physics simulation framework for subsurface applications

GEOS is a simulation framework focused on solving tightly coupled multi-physics problems with an initial emphasis on subsurface reservoir applications. Currently, GEOS supports capabilities for studying carbon sequestration, geothermal energy, hydrogen storage, and related subsurface applications. The unique aspect of GEOS that differentiates it from existing reservoir simulators is the ability to simulate tightly coupled compositional flow, poromechanics, fault slip, fracture propagation, and thermal effects, etc. Extensive documentation is available on the GEOS documentation pages (GEOS Documentation, 2024). Note that GEOS, as presented here, is a complete rewrite of the previous incarnation of the GEOS referred to in (Settgast et al., 2017).

58 GEOSCIENCES↗
DOE OSTI2022

A new dynamic zOnal model with air-diffuser (DOMA) - Application to thermal comfort prediction

A new Dynamic zOnal Model with Air-diffuser (DOMA) was developed. Several case studies were investigated and tested to evaluate and validate this program using measurement data. This new model was integrated into a TRaNsient SYstems Simulation program library and coupled with the multi-zone thermal model. The DOMA/TRNSYS coupled model was then used to predict room temperature distribution over an entire day of a single-zone building. The results show that increasing the heating outputs of the electric floor system, for example, from 75 to 200 W/m 2 , would not effectively improve the indoor thermal comfort, since the thermostat will reach the set point first and then turn off the system before the room gets enough heat and reach a comfortable level. This indicates the importance of selecting an appropriate location and set point for the thermostat when using a floor heating system. This potential thermal comfort issue can only be identified through the two-node model with a dynamic zonal model rather than the conventional PMV model, which thus suggests that for optimizing indoor thermal comfort of a building equipped with a time-sensitive control strategy and/or HVAC system, the TSENS results obtained from the two-node model integrated with DOMA are more appropriate than PMVs.

Construction & Building Technology↗