pnnl/copper
Performance curve generator for building energy simulation. Copper is a tool in the form of Python package that can be used to generate metric specific performance curves for building energy simulations.
L., Jeremy↗
SEARCH · Engineering Papers
Results for “Energy 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.
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Interesting Solar Energy System Simulations in 1990 and 2025
This presentation uses a simulation by the author in 1991 and newer developements in 2025 to illustrate strategies to address problems that arise when steady state assumption is applied in time series simulation: 1) high resolution time series data; 2) distirbution functiion; 3) machine learning. The presentation does not report new findings (previously published material is cited).
14 SOLAR ENERGY↗
Validation of the Community Land Model Version 5 over the Contiguous United States (CONUS) using in situ and remote sensing data sets
The Community Land Model (CLM) is an effective tool to simulate the biophysical and biogeochemical processes and their interactions with the atmosphere. Although CLM Version 5 (CLM5) constitutes various updates in these processes, its performance in simulating energy, water and carbon cycles over the Contiguous United States (CONUS) at scales which land surface changes and hydrometeorological and hydroclimatological applications are more locally relevant is yet to be assessed. In this study, we conducted three simulations at 0.125? during 1979-2018 over the CONUS using different configurations of CLM, namely CLM5-biogeochemistry (CLM5BGC), CLM4.5BGC, and CLM5-satellite phenology (CLM5SP). We validated and compared their simulations against multiple remote-sensed and in-situ datasets. Overall, the parametric and structural updates (e.g., carbon cost for nitrogen uptake, variable soil thickness, dry surface layer) in CLM5 improve its ability in capturing terrestrial biogeochemical dynamics. The low evapotranspiration in CLM5BGC is associated with biases in simulating vegetation phenological characteristics rather than soil water limitations. The mismatch between CLM5BGC-simulated peak leaf area index and reference data can be attributed to CLM5BGC's inability in simulating phenology of trees and grasses. The differences between CLM-simulated irrigation and reference estimates can be attributed to differences between processes represented in models and in reality, and uncertainties in input and validation datasets. Evaluation against observations at small catchments suggest that hydrologic parameters needed to be calibrated to improve simulations of runoff, especially subsurface runoff. Additional efforts are needed to incorporate spatially-distributed plant phenology and physiology parameters and regional-specific agricultural management practices (e.g., planting, harvest).
Cheng, Yanyan↗
Simulating High Energy Dynamic Impact of IM7/PEKK Continuous Fiber Laminated Thermoplastic Composite using Open Hole Coupon Experiments
The use of advanced thermoplastic composites (TPC) for structural applications in the aerospace and automotive industries has grown increasingly popular due to their high performance, high manufactured part output, and sustainability. Enhancing verification simulations of the progressive failure in TPCs at the coupon scale is needed to better validate advanced composite material models at larger length scales, such as element level panels. MAT_213, a tabulated composite material model, has been applied to simulate high velocity dynamic impact (HEDI) and is integrated in the LS-DYNA explicit finite element (FE) software. Previous efforts using MAT_213 have calibrated HEDI simulated failures with experimental data. Traditionally simulations have relied on a structured mesh to represent quasi-isotropic panels. For this study, a continuous fiber unidirectional tape, IM7/PEKK, was analyzed through a series of verification studies of notched laminate coupons, then validation analyses of quasi-isotropic panels under HEDI were compared with experimental data. Experiments using unidirectional TPC were performed to obtain tabulated stress vs strain curves using Digital Image Correlation (DIC) for input into MAT_213. Next, notched coupon experiments were used as an intermediate step to calibrate the damage and failure behavior in MAT_213. Lastly, investigations into differences between HEDI simulations using a fiber aligned mesh were compared with experimental failure patterns and damage sizes. The use of experimentally generated material behavior along with selective mesh layout improved HEDI predictions with minimal material parameter calibration.
Polymer matrix composites↗
Molecular dynamics simulations of energy accommodation between gases and polymers for ultra-low thermal conductivity insulation
Determining the energy accommodation between gases and solids is essential to developing porous thermal insulation materials with ultra-low effective thermal conductivity that reduce energy use, greenhouse gas emissions, and fossil fuel consumption. The energy accommodation coefficients of most gases, however, have been rarely studied, especially with respect to solids that have relatively high thermal resistivity, e.g., polymers. Here, by using all-atom nonequilibrium molecular dynamics simulations, we reveal the accommodation coefficients of He, Ar, N 2 , and O 2 with polymers, mainly polystyrene. We find that their values are around 0.51, 0.72, 0.79, and 0.90, respectively, suggesting a critical reexamination of the commonly used theoretical maximum value of 1. We have also conducted experiments and validated the value for air, which is about 0.81. Such a change in accommodation coefficients can lead to a reduction of about 70%, 50%, 35%, and 20% in the thermal conductivity of He, Ar, N 2 , and O 2 gases in nano pores (below 100 nm) or at low pressures (below 1 millibar). With these new accommodation coefficients, we find that in a 10 nm pore with ambient pressure at 300 K, the gas thermal conductivity of He, Ar, N 2 , and O 2 in porous polystyrene can be as low as 9.7 × 10 –4 , 3.4 × 10 –4 , 7.3 × 10 –4 , and 8.5 × 10 –4 W·m –1 ·K –1 , respectively, which are two to three orders of magnitude lower than their bulk values, promising higher thermal resistivity of insulation materials. This work reveals the fundamental energy exchange between gases and polymers, providing important guidance for designing high-performance thermal insulation materials for various applications.
36 MATERIALS SCIENCE↗
Field measurement of moisture-buffering model inputs for residential buildings
Moisture adsorption and desorption in building materials impact indoor humidity. This effect should be included in building-energy simulations, particularly when humidity is being investigated or controlled. Several models can calculate this moisture-buffering effect, but accurate ones require model inputs that are not always known to the user of the building-energy simulation. This research developed an empirical method to extract whole-house model inputs for the effective moisture penetration depth (EMPD) model. The experimental approach was to subject the materials in the house to a square-wave relative-humidity profile, measure all of the moisture-transfer terms (e.g., infiltration, air-conditioner condensate), and calculate the only unmeasured term—the moisture sorption into the materials. We validated this method with laboratory measurements, which we used to measure the EMPD model inputs of two houses. After deriving these inputs, we measured the humidity of the same houses during tests with realistic latent and sensible loads and demonstrated the accuracy of this approach. Furthermore, these results show that the EMPD model, when given reasonable inputs, is an accurate moisture-buffering model.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Development of a Residential Ground-Source Integrated Heat Pump
A residential-size ground-source integrated heat pump (GSIHP) system has been developed and is currently being field tested. The system is a nominal 2-ton (7 kW) cooling capacity, variable-speed unit, which is multi-functional, e.g. space cooling, space heating, dedicated water heating, and simultaneous space cooling and water heating. High-efficiency brushless permanent-magnet (BPM) motors are used for the compressor, indoor blower, and pumps to obtain the highest component performance and system control flexibility. Laboratory test data were used to calibrate a vapor-compression simulation model (HPDM) for each of the four primary modes of operation. The model was used to optimize the internal control options and to simulate the selected internal control strategies, such as controlling to a constant air supply temperature in the space heating mode and a fixed water temperature rise in water heating modes. Equipment performance maps were generated for each operation mode as functions of all independent variables for use in TRNSYS annual energy simulations. These were performed for the GSIHP installed in a well-insulated 2600 ft2(242 m2) house and connected to a vertical ground loop heat exchanger(GLHE). We selected a 13 SEER (3.8 CSPF )/7.7 HSPF (2.3 HSPF, W/W) ASHP unit with 0.90 Energy Factor (EF) resistance water heater as the baseline for energy savings comparisons. The annual energy simulations were conducted over five US climate zones. In addition, appropriate ground loop sizes were determined for each location to meet 10-year minimum and maximum design entering water temperatures (EWTs) to the equipment. The prototype GSIHP system was predicted to use 52 to 59% less energy than the baseline system while meeting total annual space conditioning and water heating loads.
Energy Efficiency↗
Energy Resilience for Mission Assurance: Agile Co-simulation for Cyber Energy System Security (ACCESS), Model Advancements for Resilience Analysis
Agile Co-simulation for Cyber Energy System Security (ACCESS) is a co-simulation platform developed by Lawrence Livermore National Laboratory (LLNL). The primary high-level use-case for ACCESS is to study existing or new cyber-physical critical infrastructure systems, with a heavy emphasis on 1) systems that utilize communication networks, and 2) studies that seek to understand cyber-related system impacts. ACCESS is currently used for several energy system resilience projects at LLNL. In the Energy Resilience for Mission Assurance (ERMA) project, ACCESS is used in the Modeling for Metric Calculation task (specifically, subtask 4.3, Communications and Cyber Modeling) to model and simulate the cyber and communication system aspects of Defense Critical Electric Infrastructure (DCEI) systems, with a focus on computing specific communication system metrics that can impact system resilience and mission performance. Simulated communication system performance will be fed back to other ERMA system components so that mission performance can be evaluated holistically. This report describes several enhancements to the ACCESS platform that were implemented during the execution of the ERMA project in support of reslience analysis. This includes the addition of new models and subsystems, enhancements to existing models, and integration with external systems. The remainder of this report is structured as follows. In Section 2, a brief background description of the ACCESS platform is provided, including an outline of ACCESS components, example usecases, and a set of communication network resilience metrics that can be computed with ACCESS. Section 3 describes the ACCESS model enhancements for ERMA in detail. Finally, Section 4 briefly outlines future integration opportunities between ACCESS and project participant capabilities identified during the progression of the project.
97 MATHEMATICS AND COMPUTING↗
Computational Predictions of the Hydrolysis of 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitroanisole (DNAN)
Hydrolysis is a common transformation reaction that can affect the environmental fate of many organic compounds. In this study, three proposed mechanisms of alkaline hydrolysis of 2,4,6-trinitrotoluene (TNT) and 2,4-dinitroaniline (DNAN) were investigated with plane-wave density functional theory (DFT) combined with ab initio and classical molecular dynamics (AIMD/MM) free energy simulations, Gaussian basis set DFT calculations, and correlated molecular orbital theory calculations. Most of the computations in this study were carried out using the Arrows web based tools. For each mechanism: Meisenheimer complex formation, nucleophilic aromatic substitution, and proton abstraction reaction energies and activation barriers were calculated for the reaction at each relevant site. For TNT, it was found that the most kinetically favorable first hydrolysis steps involve Meisenheimer complex formation by attachment of OH$^{-}$ at the C1 and C3 arene carbons and proton abstraction from the methyl group. The nucleophilic aromatic substitution reactions at the C2 and C4 arene carbons were found to be thermodynamically favorable. However, the calculated activation barriers were slightly lower than previous studies, but still found to be $\Delta$G$^{\ddagger} \approx 18$ kcal/mol using PBEo AIMD/MM free energy simulations, suggesting the reactions are not kinetically significant. For DNAN, the barriers of nucleophilic aromatic substitution were even greater ($\Delta$G$^{\ddagger} > 29$ kcal/mol PBEo AIMD/MM). Further, the most favorable hydrolysis reaction for DNAN was found to be a two-step process in which the hydroxyl first attacks the C1 carbon to form a Meisenheimer complex at the C1 arene carbon C1-(OCH$_3$)OH$^{-}$, subsequently, the methoxy anion (-OCH$_3$) at the C1 arene carbon dissociates and the proton shuttles from the C1-OH to the dissociated methoxy group, resulting in methanol and an aryloxy anion.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Energy Resilience for Mission Assurance, Agile Co-simulation for Cyber Energy System Security (ACCESS) Model Advancements for Resilience Analysis (Version 3, July 2023)
Agile Co-simulation for Cyber Energy System Security (ACCESS) is a co-simulation platform developed by Lawrence Livermore National Laboratory (LLNL). The primary high-level use-case for ACCESS is to study existing or new cyber-physical critical infrastructure systems, with a heavy emphasis on 1) systems that utilize communication networks, and 2) studies that seek to understand cyber-related system impacts. ACCESS is currently used for several energy system resilience projects at LLNL. In the Energy Resilience for Mission Assurance (ERMA) project, ACCESS is used in the Mod eling for Metric Calculation task (specifically, subtask 4.3, Communications and Cyber Modeling) to model and simulate the cyber and communication system aspects of Defense Critical Electric Infrastructure (DCEI) systems, with a focus on computing specific communication system metrics that can impact system resilience and mission performance. Simulated communication system per formance will be fed back to other ERMA system components so that mission performance can be evaluated holistically. This report describes several enhancements to the ACCESS platform that were implemented during the execution of the ERMA project in support of reslience analysis. This includes the addition of new models and subsystems, enhancements to existing models, and integration with external systems. The remainder of this report is structured as follows. In Section 2, a brief background description of the ACCESS platform is provided, including an outline of ACCESS components, example use cases, and a set of communication network resilience metrics that can be computed with ACCESS. Section 3 describes the ACCESS model enhancements for ERMA in detail. Finally, Section 4 briefly outlines future integration opportunities between ACCESS and project participant capabilities identified during the progression of the project.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Equation-based object-oriented modeling and simulation of data center cooling systems
In this paper, we introduce a newly developed open source data center package in the Modelica Buildings library to support modeling and simulation of cooling and control systems of data centers. The data center package contains major thermal and control component models, such as Computer Room Air Handler, Computer Room Air Conditioner, models of different subsystem configurations such as chillers with differently configured waterside economizers, as well as templates for different systems. Two case studies based on this package are performed to investigate the performances of the cooling and electrical system under normal conditions and emergency situations such as a blackout: one is for a data center powered by conventional energy, and the other is for a data center powered by renewable energy. Simulation results show that the dynamic modeling and multi-domain simulation in the Modelica-based tool make it convenient for users to investigate both normal and emergent operations for conventional and renewable data centers.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Quantum Computing and Simulations for Energy Applications: Review and Perspective
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Dynamic, structural and thermodynamic basis of insulin-like growth factor 1 kinase allostery mediated by activation loop phosphorylation
Despite the importance of kinases' catalytic activity regulation in cell signaling, detailed mechanisms underlying their activity regulation are poorly understood. Herein, using insulin-like growth factor 1 receptor kinase (IGF-1RK) as a model, the mechanisms of kinase regulation by its activation loop (A-loop) phosphorylation were investigated through molecular dynamics (MD) and alchemical free energy simulations. Analyses of the simulation results and free energy landscapes determined for the entire catalytic cycle of the kinase revealed that A-loop phosphorylation affects each step in the IGF-1RK catalytic cycle, including conformational change, substrate binding/product release and catalytic phosphoryl transfer. Specifically, the conformational equilibrium of the kinase is shifted by 13.2 kcal mol –1 to favor the active conformation after A-loop phosphorylation, which increases substrate binding affinity of the activated kinase. This free energy shift is achieved primarily via destabilization of the inactive conformation. The free energy of the catalytic reaction is also changed by 3.3 kcal mol –1 after the phosphorylation and in the end, facilitates product release. Analyses of MD simulations showed that A-loop phosphorylation produces these energetic effects by perturbing the side chain interactions around each A-loop tyrosine. These interaction changes are propagated to the remainder of the kinase to modify the orientations and dynamics of the αC-helix and A-loop, and together yield the observed free energy changes. Furthermore, since many protein kinases share similar interactions identified in this work, the mechanisms of kinase allostery and catalysis unraveled here can be applicable to them.
59 BASIC BIOLOGICAL SCIENCES↗
Equation-based languages – A new paradigm for building energy modeling, simulation and optimization
Most of the state-of-the-art building simulation programs implement models in imperative programming languages. This complicates modeling and excludes the use of certain efficient methods for simulation and optimization. In contrast, equation-based modeling languages declare relations among variables, thereby allowing the use of computer algebra to enable much simpler schematic modeling and to generate efficient code for simulation and optimization. We contrast the two approaches in this paper. We explain how such manipulations support new use cases. In the first of two examples, we couple models of the electrical grid, multiple buildings, HVAC systems and controllers to test a controller that adjusts building room temperatures and PV inverter reactive power to maintain power quality. In the second example, we contrast the computing time for solving an optimal control problem for a room-level model predictive controller with and without symbolic manipulations. As a result, exploiting the equation-based language led to 2, 200 times faster solution
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Probe measurements of a cesium plasma in a simulated thermionic energy converter
Cesium-filled thermionic energy converters are considered as electrical energy sources in future spacecraft requiring tens to hundreds of kilowatts of electric power. The high operating temperatures necessary for a large specific power and high efficiency impose stringent constraints on the converter fabrication. The converter physics for reducing operating temperatures and cesium plasma losses are being studied to achieve high reliability without sacrificing the power performance of the converters. Various cesium parameters which affect the converter performance are: (1) electron temperatures, (2) plasma ion densities, and (3) electric potential profiles. These were investigated using a Langmuir probe in a simulated converter. The parameters were measured in different cesium discharge modes.
Shimada, K.↗
First cosmology results using Type Ia supernova from the Dark Energy Survey: simulations to correct supernova distance biases
Not Available
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Multi-species kinetic-fluid coupling for high-energy density simulations
Not Available
Chuna, Thomas (ORCID:0000000184004495)↗