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

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At least 55 records · Page 3

Evaluating the Effectiveness of Soil Profile Rehabilitation for Pluvial Flood Mitigation Through Two-Dimensional Hydrodynamic Modeling

Pluvial flooding, driven by increasingly impervious surfaces and intense storm events, presents a growing challenge for urban areas worldwide. In Baltimore City, MD, USA, climate change, rapid urbanization, and aging stormwater infrastructure are exacerbating flooding impacts, resulting in significant socio-economic consequences. This study evaluated the effectiveness of a soil profile rehabilitation scenario using a 2D hydrodynamic modeling approach for the Tiffany Run watershed, Baltimore City. This study utilized different extreme storm events, a high-resolution (1 m) LiDAR Digital Terrain Model (DTM), building footprints, and hydrological soil data. These datasets were integrated into a fully coupled 2D hydrodynamic model, the City Catchment Analysis Tool (CityCAT), to simulate urban flood dynamics. The pre-soil rehabilitation simulation revealed a maximum water depth of 3.00 m in most areas, with hydrologic soil groups C and D, especially downstream of the study area. The post-soil rehabilitation simulation was targeted at vacant lots and public parcels, accounting for 33.20% of the total area of the watershed. This resulted in a reduced water depth of 2.50 m. Additionally, the baseline runoff coefficient of 0.49 decreased to 0.47 following the rehabilitation, and the model consistently recorded a peak runoff reduction rate of 4.10 across varying rainfall intensities. The validation using a contingency matrix demonstrated true-positive rates of 0.75, 0.50, 0.64, and 0 for the selected events, confirming the model’s capability at capturing real-world flood occurrences.

Baltimore City↗

Natural Hazard Forecast Alert Grid Risk System

Weather events cause most power outages. Often, we even get notifications on our phones to take cover or be prepared for an imminent event. If electric grid utilities had a similar warning that also included probable scenarios and the equipment involved, they could prepare and minimize the effects. Idaho National Laboratory had a project with the U.S. Department of Energy’s Cybersecurity, Energy Security, and Emergency Response program to develop a grid alert application that receives messages from the existing emergency alert system, filters and determines components possibly affected by the emergency event, calculates probable scenarios using MASTERRI (Modeling And Simulation for Targeted Reliability and Resilience Improvement). For high-risk events, the application can then send alert links to subscribed electric distribution utility operations staff to allow them to see and evaluate the scenarios and the impact in a web based interactive map tool. This proof of concept application used data from utilities and organizations, such as the international regulatory body North American Electric Reliability Corporation, which have complied historical failure data of elements that comprise the U.S. electric grid. Nominal failure rates are obtained from this data. To make this tool possible, estimated failure rates were calculated for different component types given the alert type, severity, and location. Historic weather-related grid element failures were correlated with historic weather events from the Integrated Public Alert & Warning System. These correlated events and failures are used along with Bayesian updates from the historical norms to provide a modified failure rate for grid elements in the alert areas and calculate probable scenarios. Working with an industry collaborator, actual grid models and data were used for demonstration cases. This report outlines the work performed for this project.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

Stochastic Error Cancellation in Analog Quantum Simulation

Analog quantum simulation is a promising path towards solving classically intractable problems in many-body physics on near-term quantum devices. However, the presence of noise limits the size of the system and the length of time that can be simulated. In our work, we consider an error model in which the actual Hamiltonian of the simulator differs from the target Hamiltonian we want to simulate by small local perturbations, which are assumed to be random and unbiased. We analyze the error accumulated in observables in this setting and show that, due to stochastic error cancellation, with high probability the error scales as the square root of the number of qubits instead of linearly. We explore the concentration phenomenon of this error as well as its implications for local observables in the thermodynamic limit. Moreover, we show that stochastic error cancellation also manifests in the fidelity between the target state at the end of time-evolution and the actual state we obtain in the presence of noise. This indicates that, to reach a certain fidelity, more noise can be tolerated than implied by the worst-case bound if the noise comes from many statistically independent sources.

Analog quantum simulation↗

Symmetry dilemmas in quantum computing for chemistry: A comprehensive analysis

Symmetry adaptation, universality, and gate efficiency are central but often competing requirements in quantum algorithms for electronic structure and many-body physics. For example, fully symmetry-adapted universal operator pools typically generate long and deep quantum circuits; gate-efficient universal operator pools generally break symmetries; and gate-efficient, fully symmetry-adapted operator pools may not be universal. In this work, we analyze such symmetry dilemmas both theoretically and numerically. On the theory side, we prove that the popular, gate-efficient operator pool consisting of singlet spin-adapted singles and perfect-pairing doubles is not universal when spatial symmetry is enforced. To demonstrate the strengths and weaknesses of the three types of pools, we perform numerical simulations using an adaptive algorithm paired with operator pools that are (i) fully symmetry-adapted and universal, (ii) fully symmetry-adapted and non-universal, and (iii) breaking a single symmetry and universal. Our numerical simulations encompass three physically relevant scenarios in which the target state is (i) the global ground state, (ii) the ground state crossed by a state differing in multiple symmetry properties, and (iii) the ground state crossed by a state differing in a single symmetry property. Our results show when symmetry-breaking but universal pools can be used safely, when enforcing at least one distinguishing symmetry suffices, and when a particular symmetry must be rigorously preserved to avoid variational collapse. Together, the formal and numerical analyses provide a practical guide for designing and benchmarking symmetry-adapted operator pools that balance universality, resource requirements, and robust state targeting in quantum simulations for chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Automated Calibration of Parallel and Distributed Computing Simulators: A Case Study

Many parallel and distributed computing research results are obtained in simulation, using simulators that mimic real-world executions on some target system. Each such simulator is configured by picking values for parameters that define the behavior of the underlying simulation models it implements. The main concern for a simulator is accuracy: simulated behaviors should be as close as possible to those observed in the real-world target system. This requires that values for each of the simulator's parameters be carefully picked, or “calibrated,” based on ground-truth real-world executions. Examining the current state of the art shows that simulator calibration, at least in the field of parallel and distributed computing, is often undocumented (and thus perhaps often not performed) and, when documented, is described as a labor-intensive, manual process. In this work we evaluate the benefit of automating simulation calibration using simple algorithms. Specifically, we use a real-world case study from the field of High Energy Physics and compare automated calibration to calibration performed by a domain scientist. Our main finding is that automated calibration is on par with or significantly outperforms the calibration performed by the domain scientist. Furthermore, automated calibration makes it straightforward to operate desirable tradeoffs between simulation accuracy and simulation speed.

Mc donald, Jesse↗

ARM Data-Oriented Metrics and Diagnostics Package for Climate Model Evaluation

A Python-based metrics and diagnostics package is currently being developed by the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Infrastructure Team at Lawrence Livermore National Laboratory (LLNL) to facilitate the use of long-term, high-frequency measurements from the ARM Facility in evaluating the regional climate simulation of clouds, radiation, and precipitation. This metrics and diagnostics package computes climatological means of targeted climate model simulation and generates tables and plots for comparing the model simulation with ARM observational data. The Coupled Model Intercomparison Project (CMIP) model data sets are also included in the package to enable model intercomparison as demonstrated in Zhang et al. (2017). The mean of the CMIP model can serve as a reference for individual models. Basic performance metrics are computed to measure the accuracy of mean state and variability of climate models. The evaluated physical quantities include cloud fraction, temperature, relative humidity, cloud liquid water path, total column water vapor, precipitation, sensible and latent heat fluxes, and radiative fluxes, with plan to extend to more fields, such as aerosol and microphysics properties. Process-oriented diagnostics focusing on individual cloud- and precipitation-related phenomena are also being developed for the evaluation and development of specific model physical parameterizations. The version 1.0 package is designed based on data collected at ARM’s Southern Great Plains (SGP) Research Facility, with the plan to extend to other ARM sites. The metrics and diagnostics package is currently built upon standard Python libraries and additional Python packages developed by DOE (such as CDMS and CDAT). The ARM metrics and diagnostic package is available publicly with the hope that it can serve as an easy entry point for climate modelers to compare their models with ARM data. In this report, we first present the input data, which constitutes the core content of the metrics and diagnostics package in section 2, and a user's guide documenting the workflow/structure of the version 1.0 codes, and including step-by-step instruction for running the package in section 3.

54 ENVIRONMENTAL SCIENCES↗

Analysis of strategies to meet ASHRAE S241 infectious aerosol control targets by space type and region using EnergyPlus™ simulations

Professional organizations, such as ASHRAE, have recently proposed new voluntary standards for controlling infectious aerosols. Specifically, ASHRAE Standard 241 (S241) defines equivalent clean air targets for a range of space types that can be met through combinations of mitigation measures. This paper seeks to inform the selection of measures by space type and climate zone through building simulations that quantify the impacts of increased outdoor air ventilation; increasing filtration and/or adding germicidal ultraviolet (GUV) in the central heating, ventilation, and air-conditioning (HVAC) systems; or using portable air cleaners (PACs), upper room GUV, or whole room GUV approaches to increase equivalent clean air delivery. The measures are assessed individually and in practical combinations for their ability to meet S241 in four space types (offices, classrooms, dining areas, and healthcare waiting rooms) using prototype buildings modeled using EnergyPlus. The mitigation measures are compared holistically against baseline building operations using metrics for equivalent clean air, energy, and comfort. The results in this study show that single measures can meet S241 for offices with minimal impacts on energy and comfort, while either upper room GUV systems or combinations of measures such as MERV 13 HVAC filtration with PACs are needed to meet S241 for classrooms. The dining area and healthcare waiting room targets cannot be met in this study when assuming design occupancy and MS2 as the challenge agent, even when combining multiple measures together. This paper provides valuable considerations when designing measures to meet S241 for a range of spaces and scenarios.

GUV↗

Modeling Equilibrium Solid–Liquid Interfaces under Effective Constant Chemical Potential Using Machine Learning Interatomic Potentials

The chemical potential (μ) of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot maintain constant chemical potential with reference to a targeted concentration or chemical potential under nonequilibrium or dynamic conditions, as solute species can migrate to the interface and deplete (or enrich) the bulk due to solute-interface interactions. In this study, we introduce a simple and computationally efficient approach named iterative quasi-constant chemical potential molecular dynamics (iqCμMD) simulation, which helps simulate targeted molar concentrations of species in solution. iqCμMD overcomes the limitations of conventional MD by adjusting the number of species in the solution to reach a target bulk concentration (chemical potential), which allows simulation of the interface under the bulk conditions comparable to experiment. We demonstrate our approach using machine learning interatomic potential (MLIP)-based MD simulations of the Na 2 SO 4,aq –graphene interface, and to show the transferability of our approach, we also perform classical force field-based MD simulations of NaCl aq –air and NaCl aq –graphite interfaces, which produce comparable results to previous CμMD simulations. Our results also show that the iqCμMD approach efficiently achieves the desired bulk ion concentration within two iterations, and by utilizing MLIPs, we can achieve converged results using relatively small-scale simulations compared to previous CμMD simulations. By combining iqCμMD with MLIP-driven simulations, solid–liquid interfaces can be modeled under an effective constant chemical potential with DFT-level accuracy. Here, we show that iqCμMD offers a robust and simple computational framework for constant chemical potential simulations, as its only requirement is to be able to converge interfacial simulations with a measurable bulk region.

Chemical structure↗

Divertor detachment characterization in negative triangularity discharges in DIII-D via 2D edge-plasma transport modeling

Edge fluid modeling of the first divertor-plasma detachment experiments in negative triangularity (NT) discharges in the DIII-D tokamak is presented using the 2D multifluid edge transport code UEDGE, including cross-field particle drifts. Experiments were performed where the lower single-null magnetic equilibrium had a strong NT (δ≈−0.5), that is, where the magnetic X-point is at a larger major radius than the core magnetic axis. Divertor-plasma detachment was induced by increasing the core plasma density in DIII-D via intrinsic gas puffing. Here density scans are performed with UEDGE to reach a detached plasma and to quantitatively recover the experimental rollover of the ion saturation current on the outer divertor target plate. The simulations cover experiments with both signs of the toroidal magnetic field, B T , where the ion magnetic Grad-B drifts are directed into (forward B T ) and out of (reverse B T ) the divertor region. Consistent with experiments with neutral beam power injection, the NT simulations reproduce: 40% higher density is needed to reach detachment onset with forward B T compared with reverse B T , and the absence of deep detachment is found with reverse B T . Similarly, comparison between Ohmic discharges in NT and positive triangularity (PT) shaping confirms that a substantially higher density is needed to achieve detachment in NT than in PT, with NT requiring an line-average density of at least the Greenwald density or higher. Simulation results suggest that higher densities are needed to reach detachment in negative compared to PT because these discharges have a shorter midplane-to-target distance along the total magnetic field B, a shorter outer divertor poloidal leg length (0.06 m vs 0.2 m), and reduced radial transport [near-scrape-off layer (SOL) D ⊥ /χ ⊥ =0.3/0.5 vs D ⊥ /χ ⊥ =1.0/1.0, all in (m 2 /s)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

GEANT3 simulations for a beryllium Moderator for the Neutron Target Demonstrator (NTD)

Measurements of neutron-induced reactions, particularly on short-lived nuclei, are crucial for nuclear astrophysics and applications. The Neutron Target Demonstrator (NTD) aims to address this by using a strong mod erated spallation neutron source coupled with an ion storage ring. This work investigates the potential of improving the neutron moderator, a key component of the NTD. Using GEANT3 simulations, we compare the performance of the existing 80 cm carbon moderator with a new moder ator design, which utilizes beryllium pieces available at LANL to form a core surrounded by carbon. Simulations were performed 800 MeV pro tons incident on a tungsten target. The results demonstrate that the beryllium-core moderator increases the density of moderated neutrons within the central beam pipe by roughly a factor 4 compared to the pure carbon moderator. This enhancement makes the beryllium-core design a very promising option for future experiments focused on neutron-induced measurements in inverse kinematics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Atomic cluster expansion potential for large scale simulations of hydrocarbons under shock compression

We present an Atomic Cluster Expansion (ACE) machine learned potential developed for high-fidelity atomistic simulations of hydrocarbons, targeting pressures and temperatures near and above supercritical fluid regimes for molecular fluids. A diverse set of stoichiometries were covered in training, including 1:0 (pure carbon), 1:4 (methane), and 1:1 (benzene), and rich bonding environments sampled at supercritical temperatures, hydrogen rich, reactive mixtures where metastable stoichiometries arise, including 1:2 (ethylene) and 1:3 (ethane). A high-fidelity training database was constructed by performing large-scale quantum molecular dynamic simulations [density functional theory (DFT) MD] of diamond, graphite, methane, and benzene. A novel approach to selecting structures from DFT MD is also presented, which allows for the rapid selection of unique DFT MD frames from complex trajectories. Comparisons to DFT and experimental data demonstrate that the presented ACE potential accurately reproduces isotherms, carbon melting curves, radial distribution functions, and shock Hugoniots for carbon and hydrocarbon systems for pressures up to 100 GPa and temperatures up to 6000 K for hydrocarbon systems and up to 9000 K for pure carbon systems. This work delivers a potential that can be used for accurate, large-scale simulations of shocked hydrocarbons and demonstrates a methodology for fitting and validating machine learning interatomic potentials to complex molecular environments, which can be applied to energetic materials in future works.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Liquid metal-based polarized positron generation benchmark using the GEANT4 toolkit

In this work, we report simulation results for the positron yield and polarization of polarized electron beams incident on GaInSn and PbBi liquid metal targets. One of the proposed upgrades to 12 GeV CEBAF is the use of a continuous wave polarized positron beam for physics experiments. High-Z liquid metal jets are excellent candidates for positron production targets because they can withstand high power beams. Polarized positron beams can be generated from a primary electron beam incident to thick high-Z targets through circular polarized bremsstrahlung conversion to linearly polarized pair production. This polarization transfer from the primary electron beam has been previously demonstrated at Jefferson Lab in the PEPPo experiment with a tungsten target at relatively low energies. Here we report Geant4 simulations for 10 and 120 MeV electron beams incident on GaInSn and PbBi liquid metal targets. These simulations are compared to simulations with a solid tungsten target, as well as with unpolarized simulations using MCNP6.

Lizarraga-Rubio, Victor Manuel↗

Techno-Economic Simulation Results Using dGeo for EGS-Based District Heating in the Northeastern United States

This dataset presents the results of techno-economic simulations performed using the Distributed Geothermal Market Demand Model (dGeo) to evaluate the feasibility of Enhanced Geothermal Systems (EGS)-based district heating in the Northeastern United States. Developed by the National Renewable Energy Laboratory (NREL), dGeo is a geospatially resolved, bottom-up modeling framework designed to explore the deployment potential of geothermal distributed energy resources. The dataset, created as part of the Cornell EGS Ground-Truthing Project, provides census tract-level data that includes inputs and outputs such as thermal demand, road length, energy prices, geothermal system sizing, annual energy contributions from geothermal and natural gas peaking boilers, system capital costs (CAPEX), operation and maintenance costs (OPEX), and the levelized cost of heat (LCOH). Key simulation parameters include geothermal gradients, measured well depths, production temperatures, and district heating piping lengths based on S1400 neighborhood road lengths. The simulations assume a target bottom hole temperature of 80C and the development of new district heating networks in each census tract.

15 GEOTHERMAL ENERGY↗

Real-World Cyber Security Demonstration for Networked Electric Drives

In this article, we present the design and implementation of a cyber-physical security testbed for networked electric drive systems, aimed at conducting real-world security demonstrations. To our knowledge, this is one of the first security testbeds for networked electric drives, seamlessly integrating the domains of power electronics and computer science, and cybersecurity. By doing so, the testbed offers a comprehensive platform to explore and understand the intricate and often complex interactions between cyber and physical systems. The core of our testbed consists of four electric machine drives, meticulously configured to emulate small-scale but realistic information technology (IT) and operational technology (OT) networks. This setup both provides a controlled environment for simulating a wide array of cyber-attacks, and mirrors potential real-world attack scenarios with a high degree of fidelity. The testbed serves as an invaluable resource for the study of cyber-physical security, offering a practical and dynamic platform for testing and validating cybersecurity measures in the context of networked electric drive systems. As a concrete example of the testbed's capabilities, we have developed and implemented a Python-based script designed to execute step-stone attacks over a wireless local area network (WLAN). This script leverages a sequence of target IP addresses, simulating a real-world attack vector that could be exploited by adversaries. To counteract such threats, we demonstrate the efficacy of our developed cyber-attack detection algorithms, which are integral to our testbed's security framework. Furthermore, the testbed incorporates a real-time visualization system using InfluxDB and Grafana, providing a dynamic and interactive representation of networked electric drives and their associated security monitoring mechanisms. This visualization component not only enhances the testbed's usability but also offers insightful, real-time data for researchers and practitioners, thereby facilitating a deeper understanding of cyber-physical security dynamics in networked electric drive systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

slewpy

slewpy is a Python package that allows the simulation of the science operations of an astrophysics space satellite mission. slewpy allows users to specify an astronomical target list with observing priorities and a satellite configuration (i.e., orbit and various satellite parameters). Taking these inputs, slewpy can be used to run a time-resolved simulation of an astrophysics mission and outputs simulated target observations given constraints such as satellite slewing rates between targets, observing time on a given target, and Sun-, Earth-, and Moon-limb observing constraints. slewpy provides the tools to test astrophysics space satellite mission designs against observing requirements for a given science case.

Geringer-Sameth, Alex [Lawrence Livermore National↗

Turbulence simulations of drift-Alfvén wave effects on edge-localized modes and divertor target heat flux width

A series of BOUT++ turbulence simulations are performed for two Pre-Fusion Power Operation (PFPO-1,2) phases of the ITER Research plan proclaimed in 2019. Linear simulation results show that PFPO-1 is unstable to Peeling-ballooning modes (PB), while the PFPO-2 is unstable to the coupling of PB and Drift-Alfvén wave (DAW) instabilities. The linear results are qualitatively consistent with the dispersion relation of DAW. To study the influence of the DAW on the edge-localized mode (ELM) crash, the PFPO-2 is adopted in this section. Different from the grassy ELM in [Li et al 2022 Nucl. Fusion 62, 096030], nonlinear simulations show that the ELM size of PFPO-2 is almost one-third of the grassy ELM, representing a distinct small ELM. However, simulations then show that if the PB instability is removed, the fluctuation amplitude drops by an order of magnitude and the ELM crash disappears, which is in accord with the theory in [Xu et al 2010 Physical Review Letters, Vol. 105, 175005] and the results in [Li et al 2022 Nucl. Fusion 62, 096030], confirming that the PB instability is a necessary condition for an ELM crash. Furthermore, removing the DAW drive also suppresses ELM crashes, implying that PB instability is necessary but insufficient for PFPO-2 ELM and that DAW could amplify PB-driven turbulence. In addition, by integrating results of both PFPO phases by BOUT++ turbulence analysis with heat flux width (λ q ) and electron thermal diffusivity (χ e ), these simulations establish a predictive framework for heat flux width and its dominant mechanisms, thereby providing a comprehensive scheme for the prediction of the heat flux width. Moreover, simulations indicate that DAW driving can increase the transport coefficient by enhancing the turbulent transport, leading to a broadened heat flux width once the transport coefficient exceeds

Drift-Alfvén wave↗

Neutrino oscillation prospects with a dual-baseline beam from BNL to SNOLAB and SURF

The Electron-Ion Collider (EIC) is a next-generation accelerator primarily designed to study the internal structure of nucleons through high-precision electron-hadron collisions. In this work, we explore the feasibility of employing a 1 MW fraction of the EIC proton beam to generate a high-intensity GeV-scale neutrino beam for long-baseline oscillation studies. We have simulated proton-target interactions and optimize the resulting neutrino fluxes for water-based liquid scintillator (WbLS) detectors located at distinct baselines of 900 km and at 2900 km. Oscillation analyses performed with GLoBES show that extended baselines allow access to multiple oscillation maxima, significantly enhancing sensitivity to leptonic CP violation. The study also examines the interplay between matter effects and the intrinsic CP violating phase in shaping observable asymmetries. We note that simplified systematics and no backgrounds are used in this analysis to establish the baseline physics potential. These results suggest that the EIC proton beam could provide a novel and complementary source for precision neutrino physics, extending the scientific reach of the EIC program.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Deep operator network surrogate for phase-field modeling of metal grain growth during solidification

A deep operator network (DeepONet) has been constructed that generates accurate representations of phase-field model simulations for evolving two dimensional metal grain morphology growing from melt. These representations serve as lower resolution, computationally efficient stand-ins for quick parameter space exploration of solutions to the the Allen-Cahn equations that dictate the phase-field model simulations. The experimental target for the phase-field model is a uranium casting system cooling a 434 g uranium charge from a maximum temperature of 1400° C at an average rate of 30° C / min , traversing the crystallographic phases of the pure metal. Experimental parameters inform the phase-field model, whose higher resolution computational model solutions are used to train the DeepONet in a given parameter space with the aim of developing a faster, more efficient method for predicting the solidifying metal's microstructure at different potential experimental values. The final DeepONet generates high accuracy, lower resolution predictions with cumulative relative approximation error over all timesteps of less than 0.5%, while ensuring solutions remain within physically feasible ranges. Further, these relative error values are comparable with other state-of-the-art DeepONet models for microstructure evolution, while significantly reducing the amount of training data required. Training a convolutional neural network simultaneously with the DeepONet, enforcing realistic values at the complex metal grain boundaries, and mathematically encoding boundary conditions into the structure of the DeepONet improved prediction accuracy and computational efficiency over a standard DeepONet model.

36 MATERIALS SCIENCE↗