Increased Complexity in Simulating Measurement Systems
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Honnold, Philip↗
SEARCH · Engineering Papers
Results for “system simulation”
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System and method for simulating turbulence
A system and method for simulation of fluid flow. The system being configured to remove loops in a vortex filament in a simulation model and reconnect the filament. The system may also be configured to model fluid flow in relation to a moving object and to correct errors in surface vorticity.
Krispin, Jacob↗
CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems
Molecular modeling and simulation are invaluable tools for nanoscience that predict mechanical, physicochemical, and thermodynamic properties of nanomaterials and provide molecular-level insight into underlying mechanisms. However, building nanomaterial-containing systems remains challenging due to the lack of reliable and integrated cyberinfrastructures. Here we present Nanomaterial Modeler in CHARMM-GUI, a web-based cyberinfrastructure that provides an automated process to generate various nanomaterial models, associated topologies, and configuration files to perform state-of- the-art molecular dynamics simulations using most simulation packages. The nanomaterial models are based on the interface force field, one of the most reliable force fields (FFs). The transferability of nanomaterial models among the simulation programs was assessed by single-point energy calculations, which yielded 0.01% relative absolute energy differences for various surface models and equilibrium nanoparticle shapes. Three widely used Lennard-Jones (LJ) cutoff methods are employed to evaluate the compatibility of nanomaterial models with respect to conventional biomolecular FFs: simple truncation at r = 12 Å (12 cutoff), force-based switching over 10 to 12 Å (10-12 fsw), and LJ particle mesh Ewald with no cutoff (LJPME). The FF parameters with these LJ cutoff methods are extensively validated by reproducing structural, interfacial, and mechanical properties. As a result, we find that the computed density and surface energies are in good agreement with reported experimental results, although the simulation results increase in the following order: 10-12 fsw <12 cutoff < LJPME. Nanomaterials in which LJ interactions are a major component show relatively higher deviations (up to 4% in density and 8% in surface energy differences) compared with the experiment. Nanomaterial Modeler's capability is also demonstrated by generating complex systems of nanomaterial-biomolecule and nanomaterial-polymer interfaces with a combination of existing CHARMM-GUI modules. We hope that Nanomaterial Modeler can be used to carry out innovative nanomaterial modeling and simulations to acquire insight into the structure, dynamics, and underlying mechanisms of complex nanomaterial-containing systems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Efficient Reinforcement Learning for Real-Time Hardware-Based Energy System Experiments: Preprint
In the context of urgent climate challenges and the pressing need for rapid technology development, Reinforcement Learning (RL) stands as a compelling data-driven method for controlling real-world physical systems. However, RL implementation often entails time-consuming and computationally intensive data collection and training processes, rendering them inefficient for real-time applications that lack non-real-time models. To address these limitations, real-time emulation techniques have emerged as valuable tools for the lab-scale rapid prototyping of intricate energy systems. While emulated systems offer a bridge between simulation and reality, they too face constraints, hindering comprehensive characterization, testing, and development. In this research, we construct a surrogate model using limited data from simulated systems, enabling an efficient and effective training process for a Double Deep Q-Network (DDQN) agent for future deployment. Our approach is illustrated through a hydropower application, demonstrating the practical impact of our approach on climate-related technology development.
deep Q-learning↗
Numerical simulations of membrane distillation systems with actively heated membranes
Membrane distillation (MD) is a thermal desalination process that is gaining attention for treating hypersaline brines. One recent approach uses composite membranes with a thermally conductive layer that delivers heat to the membrane–feed interface, where it drives evaporation. Though this increases single-pass recovery, it comes with the challenge of promoting lateral heat conduction through the thin membrane. Herein, we develop a 3D, computational fluid dynamics (CFD) model that simulates conjugate heat, mass, and momentum transport in the feed channel and composite membrane. We then use the CFD to verify a simpler numerical model that approximates the feed velocity field analytically. We validate the numerical model experimentally, and use it to investigate the impacts of the conductive layer thickness, feed channel geometry, and operating conditions on temperature and concentration polarization, permeate production, and specific energy consumption. Overall, we find that lateral heating increases permeate production at the expense of increased concentration polarization. In extreme cases, the concentration increases more than four-fold along the membrane surface. Furthermore, we show however, that the feed flow rate and conductive layer thickness can be tailored to mitigate concentration polarization, for only a small reduction in permeate production.
42 ENGINEERING↗
Subgrid-scale horizontal and vertical variation of cloud water in stratocumulus clouds: a case study based on LES and comparisons with in situ observations
Abstract. Stratocumulus clouds in the marine boundary layer cover a large fraction of ocean surface and play an important role in the radiative energy balance of the Earth system. Simulating these clouds in Earth system models (ESMs) has proven to be extremely challenging, in part because cloud microphysical processes such as the autoconversion of cloud water into precipitation occur at scales much smaller than typical ESM grid sizes. An accurate autoconversion parameterization needs to account for not only the local microphysical process (e.g., the dependence on cloud water content qc and cloud droplet number concentration Nc) but also the subgrid-scale variability of the cloud properties that determine the process rate. Accounting for subgrid-scale variability is often achieved by the introduction of a so-called enhancement factor E. Previous studies of E for autoconversion have focused more on its dependence on cloud regime and ESM grid size, but they have largely overlooked the vertical dependence of E within the cloud. In this study, we use a large-eddy simulation (LES) model, initialized and constrained with in situ and surface-based measurements from a recent airborne field campaign, to characterize the vertical dependence of the horizontal variation of qc in stratocumulus clouds and the implications for E. Similar to our recent observational study (Zhang et al., 2021), we found that the inverse relative variance of qc, an index of horizontal homogeneity, generally increases from cloud base upward through the lower two-thirds of the cloud and then decreases in the uppermost one-third of the cloud. As a result, E decreases from cloud base upward and then increases towards the cloud top. We apply a decomposition analysis to the LES cloud water field to understand the relative roles of the mean and variances of qc in determining the vertical dependence of E. Our analysis reveals that the vertical dependence of the horizontal qc variability and enhancement factor E is a combined result of condensational growth throughout the lower portion of the cloud and entrainment mixing at cloud top. The findings of this study indicate that a vertically dependent E should be used in ESM autoconversion parameterizations.
54 ENVIRONMENTAL SCIENCES↗
General-Simulator-Intermediary
This application allows parallel development of simulator screens for the Human System Simulation Laboratory and connection of the backend simulators for various power plants
Lehmer, JacobP↗
Enhanced dynamic contingency analysis for power systems
The present disclosure describes systems and techniques that enhance effectiveness and efficiency of a contingency analysis tool that is used for studying the magnitude and likelihood of extreme contingencies and potential cascading events across a power system. The described systems and techniques include deploying the contingency analysis tool in a high-performance computing (HPC) environment and incorporating visual situational awareness approaches to allow power system engineers to quickly and efficiently evaluate multiple power system simulation models. Furthermore, the described systems and techniques include the power system contingency-analysis tool calculating and coordinating protection element settings, as well as assessing controls of the power system using small-signal nomograms, allowing power system engineers to more effectively comprehend, evaluate, and analyze causes and effects of cascading events against a topology of a power system.
Samaan, Nader A.↗
The cost savings potential of controlling solar thermal collectors with storage for time-of-use electricity rates
Homes and commercial buildings account for roughly 40% of U.S. energy consumption. A significant portion of this energy consumption, and therefore utility cost, comes from domestic hot-water use. Solar collectors such as flat plate collectors, evacuated tubes, and combined photovoltaic/thermal panels, are renewable options that collect thermal energy and could help reduce utility costs. Hot water is generated by pumping a working fluid through the solar collector, where the fluid captures thermal energy via absorbed solar radiation incident on the collector surface. The collection of heat coincides with the availability of solar radiation, but the best time to use this thermal energy depends on the utility rate at a given time, which often changes throughout the day. In this work, we implement and simulate a control strategy using Transient System Simulation Tool (TRNSYS) that reduces utility costs by controlling when the system stores and uses thermal energy based on solar availability and time-of-use electricity rates. Our modeled results show that the control strategy can reduce utility costs associated with using hot water between 3% and 30%. Here, we also show how the on-peak utility rates, the size and type of the solar collectors, and the location's climate impact the results.
14 SOLAR ENERGY↗
Energy Storage Sizing, Placement and Valuation for Distribution Networks
SAND2023-05682O The Energy Storage Sizing, Placement, and Valuation for Distribution software allows a user to simulate sizing, placement, and operation of one or more storage assets on a distribution grid. Among its features are measuring differences to determine the best combinations, and options for configuring and comparing results. This new simulation capability leverages the Open Distribution System Simulator and the Hierarchical Engine for Large-scale Infrastructure Co-Simulation (HELICS). Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.
Tamrakar, Ujjwol↗
Integrated Transmission and Distribution Co-Simulation Platform for Demonstration of Bulk Grid Services Using Distributed Energy Resources
In September 2020, the Federal Energy Regulatory Commission (FERC) released Order 2222, which opens wholesale markets to small-capacity distributed energy resources (DERs), recognizing their potential in improving operational efficiency by providing bulk grid services. Therefore, a co-simulation capability that can connect transmission and distribution (T&D) simulations and evaluate the impacts of DER provision of bulk grid services is needed. In this paper, we present a new integrated T&D co-simulation platform that incorporates T&D system simulators, DER aggregator/group strategies, and a co-simulation coordinator. Industry-standard communication protocols are employed to mimic real-world conditions. Secondary frequency regulation is selected as the representative bulk grid service, and we simulate the responses of DERs to the frequency regulation signals. The simulation results for a solar-rich distribution feeder in Colorado, USA, demonstrate how the T&D co-simulation setup is used to evaluate the contributions of DERs to minimize the bulk grid frequency deviation.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Building Electrification Pathways for Airports: Envisioning the Future of Zero-Emissions Transportation
In Athena ZEV, the next phase of the DOE-funded Athena Project, NREL is working with Dallas-Fort Worth International (DFW) airport and other partners to develop sophisticated strategies that will accelerate the decarbonization of millions of vehicles operating at and around airports. This work has an initial focus on the critical emerging challenge of rapid electrification of rental car operations and evaluating solutions through the NREL ARIES energy system simulation platform.
ADVANCED PROPULSION SYSTEMS,MATHEMATICS AND COMPUT↗
GridLAB-D Technical Support Document: Residential Equivalent Thermal Parameter Model
GridLAB-D is a power distribution systems simulation and analysis tool developed by Pacific Northwest National Laboratory. Although GridLAB-D and its underlying residential load model has been used in a variety of power systems analyses, comprehensive documentation of the derivation of the residential house model has not been formally published. The purpose of this technical support document is to serve as a comprehensive resource for the thermal dynamics modeling and house definition implemented in GridLAB-D. It covers model derivation, parameter definitions, and implementation steps in the codebase.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Uncertainty Quantification in High-Low Dynamic System Coupling using RAVEN and TRANSFORM
This work demonstrates new functionality and applications stemming from the development of high-fidelity to low-fidelity (high-low) coupling for system simulations and to further explore the capabilities of the Risk Analysis Virtual Environment (RAVEN) in the performance of uncertainty quantification in this kind of high-low coupled system models. The work builds from previous work on high-low coupling that utilized COBRA-TF (CTF), the high-fidelity subchannel analysis code, with a low fidelity model built in ORNL’s TRANSFORM, the system analysis code, utilizing the Functional Mock-Up Interface (FMI). Steady-state and transient analysis examples using the high/low coupled models generated from CTF and TRANSFORM/FMI are investigated. The workflows for both steady-state and transient coupled simulations are described. A steady-state parameter sweep and uncertainty analysis of the primary flow rates and reactor power are demonstrated. Likewise, a transient pump trip and power ramp sensitivity studies are also demonstrated. This work elucidates some of the potential benefits and future needs of using RAVEN for high/low system coupling analysis of energy systems. It also shows some of the difficulties that can be encountered in coupling system simulations.
Williams, Wesley↗
Toward Discord : Code for Simulating Continuous Spin Systems
A new computational tool to simulate classical spin systems with frustrated crystal structures is presented. Complementary single- and cluster-spin flip algorithms are implemented to calculate the diffuse scattering patterns, spin-pair correlations, and thermodynamic quantities. Test cases of geometrically frustrated kagome, pyrochlore, and cubic systems are detailed. Two recent scientific cases are also shown here. This new method, together with recent developments of the rmc-discord package (https://github.com/zjmorgan/rmc-discord), represent integrated and strategic step in a complete forward and reverse Monte Carlo framework discord.
36 MATERIALS SCIENCE↗
Linear and Nonlinear Solvers for Simulating Multiphase Flow within Large-Scale Engineered Subsurface Systems
Simulation of multiphase flow in the subsurface is well-known to be computationally challenging. While there have been many studies that have explored approaches to overcoming these challenges, they often utilize relatively simple case studies. In this paper, we focus on the unique numerical challenges posed by modeling large-scale engineered subsurface systems, characterized by discrete features embedded in a heterogeneous natural subsurface setting. The man-made features such as shafts, tunnels, and barriers often cause multiple challenges in modeling the domain for multiphase porous media flow. This flow scenario can have a wide range of applications such as nuclear waste repositories, enhanced recovery of a petroleum reservoir, geothermal engineering, and carbon sequestration. An example of these severe numerical challenges is the case of performance assessment (PA) for Waste Isolation Pilot Plant (WIPP), the only operating deep geological repository in the US, which simulates extreme material properties of bedded salt rock formation and extreme contrast due to open excavation next to the formation. The models have extremes not only of permeability and porosity but also of the constitutive models needed for multiphase flow; additionally, they have process models like salt creep closure reducing porosity over time, fracturing in clay and anhydrite interbeds of the bedded salt, gas generation from the waste materials, and unintentional human borehole intrusions in some scenarios. Numerical simulations require the solution of coupled systems of nonlinear PDEs; in our work, we use the open-source simulator PFLOTRAN which is based on Finite Volume discretization. The solution of the nonlinear equations requires use of the Newton-Raphson iteration at each time step, which entails the solution of the linearized Jacobian system at each iteration. The effects of all the processes (i.e., large number of unknowns, highly nonlinear constitutive relations, large contrasts in material properties in short distances) lead to an ill-conditioned Jacobian matrix that severely challenges traditional linear solver, i.e., stabilized biconjugate gradient with block Jacobi incomplete LU preconditioner (BCGS-ILU) leading to non-convergence for traditional Newton-Raphson nonlinear solver causing unacceptably long computation time for each model. This paper presents linear solvers such as constrained pressure residual (CPR) two-stage preconditioner with alternate-block-factorization (ABF) and quasi- implicit pressure and explicit saturation (QIMPES) decouplers and flexible generalized residual solver (FGMRES). The new general-purpose nonlinear solver, Newton trust-region dogleg Cauchy (NTRDC), is also introduced to resolve extreme nonlinearities in the models. We demonstrate the effectiveness of each method relative to the default BCGS-Newton solver. The two best cases had nearly 50 times speed-up and achieved completion of a simulation in 14 hours that never completed due to non-convergence with the default solver. We also investigate the strong scalability of each method and discuss some of the deficiencies found for Block Jacobi preconditioner using parallel domain decomposition, and node packing effects of modern processor architecture.
Preconditioner, Nonlinear, Porous media, Multiphas↗
Spatial Impacts of Electric Vehicle Charging on Power Grid Stability: A Downtown Atlanta Case Study
The rapid increase in electric vehicle (EV) charging demand poses a potential risk to power grid stability, particularly as the spatial distribution of this demand remains underexplored. Existing research often focuses on technical optimization models while overlooking the geographic and human dynamics that affect energy consumption. This study addresses this gap by incorporating mobility data to estimate both building energy use and EV charging demand while also considering geographic factors for a better understanding of grid load. Using agent-based simulations and the Open-Source Distribution System Simulator, the study evaluates the effect of various EV penetration scenarios on grid voltage and unbalance. The results show that, although voltage remains within acceptable limits at lower EV penetration rates, significant voltage drop and unbalance occur as EV penetration exceeds 40%, particularly in residential areas with high charging demand. This study offers a framework for integrating spatial analysis and mobility data in power network simulations, providing insights for future EV infrastructure planning.
Pan, Melrose [ORNL] (ORCID:000000031627448X)↗
Practical Understanding of Cancer Model Identifiability in Clinical Applications
Mathematical models are a core component in the foundation of cancer theory and have been developed as clinical tools in precision medicine. Modeling studies for clinical applications often assume an individual’s characteristics can be represented as parameters in a model and are used to explain, predict, and optimize treatment outcomes. However, this approach relies on the identifiability of the underlying mathematical models. In this study, we build on the framework of an observing-system simulation experiment to study the identifiability of several models of cancer growth, focusing on the prognostic parameters of each model. Our results demonstrate that the frequency of data collection, the types of data, such as cancer proxy, and the accuracy of measurements all play crucial roles in determining the identifiability of the model. We also found that highly accurate data can allow for reasonably accurate estimates of some parameters, which may be the key to achieving model identifiability in practice. As more complex models required more data for identification, our results support the idea of using models with a clear mechanism that tracks disease progression in clinical settings. For such a model, the subset of model parameters associated with disease progression naturally minimizes the required data for model identifiability.
59 BASIC BIOLOGICAL SCIENCES↗