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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Modelling I and C systems with relays for simulation, adapting CIM standards - 243

As the nuclear power plants are in operation for many years, a main issue is to integrate simulation activities in parallel to the present I and C design process in order to limit impacts on current operating I and C engineering process and commissioning activities. The objective is to keep the existing I and C data and diagrams format. EDF chose to build an intermediate file independent of the tool used for simulation to exchange and store data. This file has been created adapting CIM standards (IEC 61968-13 and IEC 61970-301). It is an XML file built according to an RDF schema. CIM standards are intended to model transport or distribution electrical networks and used to facilitate system integration and information exchanges. We chose to adapt CIM to model EDF electromechanical relay circuitries in order to re-use all methods and tools developed around CIM standards such as RDF schema and RiseClipse, an open source tool developed by EDF and SUPELEC engineering school that will be used to verify exported I and C data according to a data model and to EDF engineering rules. This paper will describe the ongoing project on simulation in parallel to current I and C design process, focusing on how I and C electromechanical relays data are modelled based on CIM standards, and what benefits that model provides to I and C Verification and Validation activities. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

HOMER Economic Models - US Navy

This LETTER REPORT has been prepared by Idaho National Laboratory for US Navy NAVFAC EXWC to support in testing pre-commercial SIREN (Simulated Integration of Renewable Energy Networks) computer software models. In the logistics mode SIREN software simulates the combination of renewable power sources (solar arrays, wind turbines, and energy storage systems) in supplying an electrical demand. NAVFAC EXWC will create SIREN software logistics models of existing or planned renewable energy projects at five Navy locations (San Nicolas Island, AUTEC, New London, & China Lake), and INL will deliver additional HOMER computer models for comparative analysis. In the transient mode SIREN simulates the short time-scale variation of electrical parameters when a power outage or other destabilizing event occurs. In the HOMER model, a variety of inputs are entered such as location coordinates, Generators, PV arrays, Wind Turbines, Batteries, Converters, Grid costs/usage, Solar resources, Wind resources, Temperatures, Fuels, and Electric Loads. HOMER's optimization and sensitivity analysis algorithms then evaluate the economic and technical feasibility of these technology options and account for variations in technology costs, electric load, and energy resource availability. The Navy can then use HOMER’s optimization and sensitivity results to compare to those of the SIREN model. The U.S. Department of Energy (DOE) Idaho National Laboratory (INL) possesses unique expertise and experience in the software, hardware, and systems design for the integration of renewable energy into the electrical grid. NAVFAC EXWC will draw upon this expertise to complete mission requirements.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2015

Combination of the pair density approximation and the Takahashi–Imada approximation for path integral Monte Carlo simulations

We construct an accurate imaginary time propagator for path integral Monte Carlo simulations for heterogeneous systems consisting of a mixture of atoms and molecules. We combine the pair density approximation, which is highly accurate but feasible only for the isotropic interactions between atoms, with the Takahashi–Imada approximation for general interactions. We present finite temperature simulations results for energy and structure of molecules–helium clusters X{sup 4}He{sub 20} (X=HCCH and LiH) which show a marked improvement over the Trotter approximation which has a 2nd-order time step bias. We show that the 4th-order corrections of the Takahashi–Imada approximation can also be applied perturbatively to a 2nd-order simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Time-dependent density-functional-theory calculations of the nonlocal electron stopping range for inertial confinement fusion applications

Nonlocal electron transport is important for understanding laser-target coupling for laser-direct-drive (LDD) inertial confinement fusion (ICF) simulations. Current models for the nonlocal electron mean free path in radiation-hydrodynamic codes are based on plasma-physics models developed decades ago; improvements are needed to accurately predict the electron conduction in LDD simulations of ICF target implosions. Here we utilized time-dependent density functional theory (TD-DFT) to calculate the electron stopping power (SP) in the so-called conduction-zone plasmas of polystyrene in a wide range of densities and temperatures relevant to LDD. Compared with the modified Lee-More model, the TD-DFT calculations indicated a lower SP and a higher stopping range for nonlocal electrons. We fit these electron SP calculations to obtain a global analytical model for the electron stopping range as a function of plasma conditions and the nonlocal electron kinetic energy. This model was implemented in the one-dimensional radiation-hydrodynamic code LILAC to perform simulations of LDD ICF implosions, which are further compared with simulations by the standard modified Lee-More model. In conclusion, results from these integrated simulations are discussed in terms of the implications of this TD-DFT-based mean-free-path model to ICF simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Eugene – A Domain Specific Language for Specifying and Constraining Synthetic Biological Parts, Devices, and Systems

Synthetic biological systems are currently created by an ad-hoc, iterative process of specification, design, and assembly. These systems would greatly benefit from a more formalized and rigorous specification of the desired system components as well as constraints on their composition. Therefore, the creation of robust and efficient design flows and tools is imperative. We present a human readable language (Eugene) that allows for the specification of synthetic biological designs based on biological parts, as well as provides a very expressive constraint system to drive the automatic creation of composite Parts (Devices) from a collection of individual Parts. We illustrate Eugene’s capabilities in three different areas: Device specification, design space exploration, and assembly and simulation integration. These results highlight Eugene’s ability to create combinatorial design spaces and prune these spaces for simulation or physical assembly. Eugene creates functional designs quickly and cost-effectively. Eugene is intended for forward engineering of DNA-based devices, and through its data types and execution semantics, reflects the desired abstraction hierarchy in synthetic biology. Eugene provides a powerful constraint system which can be used to drive the creation of new devices at runtime. It accomplishes all of this while being part of a larger tool chain which includes support for design, simulation, and physical device assembly.

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

Path Integral Monte Carlo Simulations of Iron Plasmas (Final Technical Report)

This documents is the final technical report for our grant entitled "Path Integral Monte Carlo Simulations of Iron Plasmas" that focused on developing path integral Monte Carlo (PIMC) computer simulations. This techniques will be developed to study plasmas composed of heavier elements including iron and other third row elements. Equations of state (EOS) and transport properties will be derived in the regime of warm dense matter (WDM) and dense plasmas where existing first-principles methods cannot be applied. While standard density functional theory (DFT) has been used to accurately predict the structure of many solids and liquids up to temperatures on the order of 100,000 K, this method is not applicable at much higher temperature because the number of partially occupied electronic orbitals reaches intractably large numbers or the use of finite-temperature free energy functionals in orbital-free DFT introduces an uncontrolled approximation. Here we focus on PIMC methods that become more and more efficient with increasing temperatures and still include all electronic correlation effects. In this approach, electronic excitations increase the efficiency rather than reduce it. While it had commonly been assumed this method could only be applied to elements without core electrons, we showed that PIMC with free-particle nodes works well for first-row elements (PRL 108 (2012) 115502). Most recently, we extended the applicability range of all-electron PIMC to second-row elements by adopting localized nodal surfaces (PRL 115 (2015) 176403). To simulate third-row elements efficiently under WDM conditions, we propose a new method to remove core electrons by introducing pseudo-nodes. We explain our approach step by step and present preliminary results. We focus our method development on getting PIMC simulations of iron to work because of its fundamental importance for WDM and astrophysics. Then we move on to krypton and copper-doped beryllium, a ICF ablator material. We plan to continue working on key second-row material such as Na, Mg, MgO, Al, silica, and silicon-doped plastic ablators. Our collaborators at LLNL, will use our PIMC EOS data both as comparisons to existing semi-empirical, EOS-generating schemes, and as input for continuum radiation hydrodynamics simulations. We will establish an efficient pipeline from PIMC to macroscopic continuum studies of materials response. An emphasis will be placed on benchmarking such methods for plasmas of heavy elements at the very high temperatures (~100 eV) and low densities that are generated when Hohlraum radiation heats the ablator material in indirect drive laser experiments. Results from changes to the EOS will be of immeasurable importance to the designers at the National Ignition Facility (NIF) and at other facilities. Starting with our EOS of Cu-doped Be, our second collaborator at LLE, will perform real-time simulations of laser fusion experiments at the Omega laser and at the NIF to determine how sensitive the compression path depends on the ablator EOS. Since our collaborator also has experience in performing orbital-free DFT calculations, we propose to compare predictions from this method with PIMC results. In joint publications, we plan to analyze the accuracy of different free-energy functionals in order to understand why existing orbital-free DFT calculations do not predict compression peaks along the shock Hugoniot curve that we see with PIMC. The peaks are caused by the ionization of various electron shells. Their accurate characterization is important to compare with experimental results. We will break new ground by developing PIMC techniques that can simulate iron and all other third row elements in the plasma and WDM regimes. We introduce the concept of pseudo-nodes for the efficient treatment of the core-electrons. The EOS and transport properties will be derived and published online in the form of a new WDM database. Our PIMC EOS calculations will benchmark and possibly replace semi-analytical EOS tables like QEOS or SESAME, which will impact the hydrocode simulation community and will affect the design of NIF targets. Our PIMC results will help to improve the accuracy of orbital-free DFT simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Origin of Intense Electron Heating in Relativistic Blast Waves

The modeling of gamma-ray burst afterglow emission bears witness to strong electron heating in the precursor of Weibel-mediated, relativistic collisionless shock waves propagating in unmagnetized electron–ion plasmas. In this Letter, we propose a theoretical model, which describes electron heating via a Joule-like process caused by pitch-angle scattering in the decelerating, self-induced microturbulence and the coherent charge-separation field induced by the difference in inertia between electrons and ions. The emergence of this electric field across the precursor of electron–ion shocks is confirmed by large-scale particle-in-cell (PIC) simulations. Integrating the model using a Monte Carlo-Poisson method, we compare the main observables to the PIC simulations to conclude that the above mechanism can indeed account for the bulk of electron heating.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Large-Scale Simulation of Regional Demand Flexibility Implementation and Customer Economic Impact

The Distribution System Operator with Transactive (DSO+T) study conducted a large-scale simulation of over 60,000 customers in a region the size of Texas to demonstrate the effective coordination of distributed energy resources (DERs) in commercial and residential buildings. The integrated simulation included both the bulk (wholesale generation and transmission) and distribution systems. The DERs (including batteries, electric vehicles, air conditioning, and water heaters) participated in a transactive energy retail market that was integrated into an existing competitive wholesale market. The engineering and economic performance of the resulting demand flexibility was evaluated over annual simulations for both moderate and high renewable generation scenarios. A detailed parametric cost model was developed to enable detailed economic analysis of key stakeholders. In addition, fixed and dynamic customer tariffs were designed and applied to the customer population. This allowed the impact on annual customer bills to be analyzed for various building types (residential versus commercial; single- versus multi-family). This paper presents results showing the relative flexibility of batteries, electric vehicles, and building loads throughout the year and under different renewable scenarios. This feeds a detailed breakdown of the impact this flexibility has on the operating costs of the grid and the resulting net economic benefit. Finally, the study showed that practically all customer classes (including non-participating customers) save money under the proposed demand flexibility scheme. The study found overall net annual economic savings of $3.3-5.0B for a region the size of Texas equating to average customer bill savings of 10-16%.

Reeve, Hayden M.↗
DOE OSTI2012

SciDAC-Center for Plasma Edge Simulation

The SciDAC ProtoFSP Center for Plasma Edge Simulation (CPES) [http://www.cims.nyu.edu/cpes/] was awarded to New York University, Courant Institute of Mathematical Sciences in FY 2006. C.S. Chang was the institutional and national project PI. It's mission was 1) to build kinetic simulation code applicable to tokamak edge region including magnetic divertor geometry, 2) to build a computer science framework which can integrate the kinetic code with MHD/fluid codes in multiscale, 3) to conduct scientific research using the developed tools. CPES has built two such edge kinetic codes XGC0 and XGC1, which are still the only working kinetic edge plasma codes capable of including the diverted magnetic field geometry. CPES has also built the code coupling framework EFFIS (End-to-end Framework for Fusion Integrated Simulation), which incubated and used the Adios (www.olcf.ornl.gov/center-projects/adios/) and eSiMon (http://www.olcf.ornl.gov/center-projects/esimmon/) technologies, together with the Kepler technology.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Understanding Material Strength Variabilities and Uncertainties for Component Qualification (2020 LDRD Final Report)

At its core, material specification and materials qualification require an understanding of the uncertainties in relation to a given performance metric. When simulations are used to inform the design and evaluation of these metrics, it is essential to understand the uncertainties in the underlying models and parameters that feed into those simulations. In this work, we have created a statistical framework to address uncertainties in the materials strength modeling used in integrated simulations. The framework is based on the Bayesian methodology, which allows for uncertainties to be updated as new data become available. The results of this work show how model parameters and their uncertainties can be updated as new and different types of strength data are added, as well as methods for determining which future experiment has the greatest potential to reduce the uncertainty. The statistical framework developed in this project will be utilized to assess and propagate the uncertainties in the strength models used in the programmatic simulations and to create a way to formally update those uncertainties as new data become available.

36 MATERIALS SCIENCE↗
DOE OSTI2013

From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language

Background Multidisciplinary integrated research requires the ability to couple the diverse sets of data obtained from a range of complex experiments and computer simulations. Integrating data requires semantically rich information. In this paper the generation of semantically rich data from the NWChem computational chemistry software is discussed within the Chemical Markup Language (CML) framework. Results The NWChem computational chemistry software has been modified and coupled to the FoX library to write CML compliant XML data files. The FoX library was expanded to represent the lexical input files used by the computational chemistry software. Conclusions The production of CML compliant XML files for the computational chemistry software NWChem can be relatively easily accomplished using the FoX library. A unified computational chemistry or CompChem convention and dictionary needs to be developed through a community-based effort. The long-term goal is to enable a researcher to do Google-style chemistry and physics searches.

Chemical Markup Language, FoX, NWChem, computation↗
DOE OSTI2015

Seasonal and interannual variability in wetland methane emissions simulated by CLM4Me' and CAM-chem and comparisons to observations of concentrations

Understanding the temporal and spatial variation of wetland methane emissions is essential to the estimation of the global methane budget. Our goal for this study is three-fold: (i) to evaluate the wetland methane fluxes simulated in two versions of the Community Land Model, the Carbon-Nitrogen (CN; i.e., CLM4.0) and the Biogeochemistry (BGC; i.e., CLM4.5) versions using the methane emission model CLM4Me' so as to determine the sensitivity of the emissions to the underlying carbon model; (ii) to compare the simulated atmospheric methane concentrations to observations, including latitudinal gradients and interannual variability so as to determine the extent to which the atmospheric observations constrain the emissions; (iii) to understand the drivers of seasonal and interannual variability in atmospheric methane concentrations. Simulations of the transport and removal of methane use the Community Atmosphere Model with chemistry (CAM-chem) model in conjunction with CLM4Me' methane emissions from both CN and BGC simulations and other methane emission sources from literature. In each case we compare model-simulated atmospheric methane concentration with observations. In addition, we simulate the atmospheric concentrations based on the TransCom wetland and rice paddy emissions derived from a different terrestrial ecosystem model, Vegetation Integrative Simulator for Trace gases (VISIT). Our analysis indicates CN wetland methane emissions are higher in the tropics and lower at high latitudes than emissions from BGC. In CN, methane emissions decrease from 1993 to 2004 while this trend does not appear in the BGC version. In the CN version, methane emission variations follow satellite-derived inundation wetlands closely. However, they are dissimilar in BGC due to its different carbon cycle. CAM-chem simulations with CLM4Me' methane emissions suggest that both prescribed anthropogenic and predicted wetlands methane emissions contribute substantially to seasonal and interannual variability in atmospheric methane concentration. Simulated atmospheric CH 4 concentrations in CAM-chem are highly correlated with observations at most of the 14 measurement stations evaluated with an average correlation between 0.71 and 0.80 depending on the simulation (for the period of 1993–2004 for most stations based on data availability). Our results suggest that different spatial patterns of wetland emissions can have significant impacts on Northern and Southern hemisphere (N–S) atmospheric CH 4 concentration gradients and growth rates. In conclusion, this study suggests that both anthropogenic and wetland emissions have significant contributions to seasonal and interannual variations in atmospheric CH 4 concentrations. However, our analysis also indicates the existence of large uncertainties in terms of spatial patterns and magnitude of global wetland methane budgets, and that substantial uncertainty comes from the carbon model underlying the methane flux modules.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

An open source platform for multi-scale spatially distributed simulations of microbial ecosystems

The goal of this project was to develop a tool for facilitating simulation, validation and discovery of multiscale dynamical processes in microbial ecosystems. This led to the development of an open-source software platform for Computation Of Microbial Ecosystems in Time and Space (COMETS). COMETS performs spatially distributed time-dependent flux balance based simulations of microbial metabolism. Our plan involved building the software platform itself, calibrating and testing it through comparison with experimental data, and integrating simulations and experiments to address important open questions on the evolution and dynamics of cross-feeding interactions between microbial species.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Advanced simulation capability for environmental management, integrated tool-sets and simulator to enhance public communication - 15186

The U.S. Department of Energy (US DOE) Office of Environmental Management (EM), Office of Soil and Groundwater Remediation, is supporting multi-laboratory development of the Advanced Simulation Capability for Environmental Management (ASCEM). ASCEM is an open source and modular computing framework that incorporates new advances and tools for predicting contaminant fate and transport in natural and engineered systems. ASCEM facilitates transparent, efficient and integrated approaches to modeling and site characterization, and provides robust and standardized assessments of performance and risk for EM cleanup and closure activities. Site subsurface simulation modeling and performance assessments are complex and involve sensitivity evaluations and uncertainty quantification to better understand the risks at a site. The ASCEM tool-set was designed in close collaboration with the sites and other potential end-users (both the public and regulators) to allow better communication and understanding of these complex modeling efforts. ASCEM's integrated tool-sets provide a user interface and tools for managing work-flows, including conceptual model development, management of data and metadata for model input, sensitivity analysis, model calibration and uncertainty analysis, model execution on diverse computational platforms, and processing of model output, including visualization. The hierarchical and modular design of ASCEM HPC simulator Amanzi easily lends itself to translating this conceptual model of a site into a numerical model that can easily be spatially and temporally discretized to run on the HPC simulator. Together this integrated work-flow allows for a seamless and integrated analysis tracking all provenance information and modeling uncertainties. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

A Subgrid Approach for Modeling Microtopography Effects on Overland Flow

Microtopography, or heterogeneities in the elevation across scales much smaller than the domain of interest, plays a critical role in surface water retention, surface/subsurface interactions, and runoff. Resolving microtopographic influences on flow requires high–resolution simulations, which are computationally demanding even when considering the surface system in isolation and even more so when surface flow is one component in integrated simulations that couple surface flow with unsaturated subsurface flow. There is thus significant motivation for models that allow the effects of subgrid microtopography to be better represented. Subgrid models modify coarsened models to capture the microtopography–induced nonlinear effects on hydrologic processes. We present a subgrid model that alters the water storage and flow terms in the diffusion wave equation for surface flow. Stochastically generated microtopography with strongly contrasting spatial structure, high–resolution digital elevation maps from a polygonal tundra site on the North Slope of Alaska and a hummocky microtopography from a field site in Northern Minnesota are used to assess the accuracy and applicability of the subgrid model to disparate landscapes. Approaches for determining subgrid model parameters are tested and simulation results using the subgrid model are compared to benchmark fine–scale simulations and to coarse simulations that ignore microtopography. Our findings confirm that a properly parameterized subgrid model greatly improves the coarse–scale representation of hydrographs and total water content in the system. Furthermore, using the polygonal tundra example, we propose and test a strategy for moving to application–relevant spatial scales by combining microtopography classification and a few fine–scale simulations on small subdomains.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Calibrated simulation analysis for integration of evaporative cooling and radiant cooling system for different Indian climatic zones

Radiant cooling system (RCS) has proven to be an energy efficient system for meeting a building's cooling requirements. RCS is energy efficient and provides better thermal comfort compared to conventional all-air heating ventilation air conditioning (HVAC) system. To further improve the efficiency of RCS, a parallel evaporative cooling system (cooling tower) is coupled with RCS and analyzed for different climatic condition using calibrated model. A statistical analysis of weather files (based on wet bulb temperature), was used to identify the availability of useful water for cooling tower integration with RCS. A comprehensive simulation feasibility study of the application of cooling tower in RCS was performed for different cities to cover every climatic zones of India. It was found that in summer, the wet bulb temperature (WBT) of different climatic zones, except warm-humid, is suitable for the integration of cooling tower with RCS. An experimental setup was designed and developed for integration of parallel chiller and cooling tower with panel-based RCS for cooling and a dedicated outdoor air system (DOAS) for dehumidification and ventilation. Experiments were conducted for chiller and cooling tower operated RCS in Composite climate of Jaipur, Rajasthan, India. Building Energy Models (BEM) were developed for both the chiller-operated RCS and cooling tower-operated RCS in EnergyPlus and calibrated with the measured data. Using the calibrated models, performance of the system was analyzed for different climatic zones of India. A chiller-operated RCS was considered as a baseline to compare the annual energy saving potential and monthly performance of the cooling tower integrated RCS. Here, in the cooling tower–operated RCS, a total annual savings of 7% in hot and dry climates, 11% in composite climates and 20% in temperate climates was achieved compared to the chiller-operated RCS.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Prediction of transport in the JET DTE2 discharges with TGLF and NEO models using the TGYRO transport code

Abstract The JET Deuterium-Tritium-Experiment Campaign 2 (DTE2) has demonstrated the highest-ever fusion energy production. To forecast the transport dynamics within these discharges, the TGLF and NEO models within the TGYRO transport code were employed. A critical development in this study is the new quasilinear transport model, TGLF-SAT2, specifically designed to resolve discrepancies identified in JET deuterium discharges. This model accurately describes the saturated three-dimensional (3D) fluctuation spectrum, aligning closely with a database of nonlinear CGYRO turbulence simulations, thereby enhancing the predictive accuracy of TGYRO simulations. In validating against the JET DTE2 discharges across two primary operating scenarios, TGYRO effectively predicted the temperature profiles within a broad radial window ( ρ ∼ 0.2–0.85), though with minor ion temperature discrepancies near the core. However, a consistent underprediction of electron density profiles by 20% across the simulation domain was noted, indicating areas for future refinement. To achieve a self-consistent steady-state solution based on the JET DTE2 discharges, an integrated modeling workflow TGYRO-STEP within the OMFIT framework was introduced. This workflow iterates among the core transport, the pedestal pressure and the MHD equilibrium, ultimately yielding a converged solution that significantly reduces dependence on experimental boundary conditions for temperature and density profiles. The integrated simulation results show negligible differences in electron density and temperature profiles compared to standalone TGYRO modeling, while the ion temperature profile is lower due to the updated boundary condition in TGYRO-STEP. The application of the TGYRO-STEP workflow to JET DTE2 discharges serves as a crucial test to validate its robustness and highlights its limitations, providing valuable insights for its potential future application in ITER and Fusion Power Plant deuterium and tritium prediction modeling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗