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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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STREAMM-tools (Simulation Toolkit for Renewable Energy Advanced Materials Modeling) [SWR-15-29]
The Simulation Toolkit for Renewable Energy and Advanced Materials Modeling (STREAMM) is a python package that generates structures and input files for quantum chemical and molecular dynamics codes. STREAMM does not directly conduct simulations rather it is meant to drive quantum chemical and molecular dynamics codes to allow for high-throughput computational analysis of materials. The STREAMM package is written for python2.7 (https://www.python.org/download/releases/2.7/) and incorporates some of the core modules from the pymatgen (http://pymatgen.org/) code.
Computer simulation of the energy gap in ZnO- and TiO{sub 2}-based semiconductor photocatalysts
Ab initio calculations of the electronic structures of binary ZnO- and TiO{sub 2}-based oxides are performed to search for optimum dopants for efficient absorption of the visible part of solar radiation. Light elements B, C, and N are chosen for anion substitution. Cation substitution is simulated by 3d elements (Cr, Mn, Fe, Co) and heavy metals (Sn, Sb, Pb, Bi). The electronic structures are calculated by the full-potential linearized augmented plane wave method using the modified Becke-Johnson exchange-correlation potential. Doping is simulated by calculating supercells Zn{sub 15}D{sub 1}O{sub 16}, Zn{sub 16}O{sub 15}D{sub 1}, Ti{sub 15}D{sub 1}O{sub 32}, and Ti{sub 8}O{sub 15}D{sub 1}, where one-sixteenth of the metal (Ti, Zn) or oxygen atoms is replaced by dopant atoms. Carbon and antimony are found to be most effective dopants for ZnO: they form an energy gap {Delta}E = 1.78 and 1.67 eV, respectively. For TiO{sub 2}, nitrogen is the most effective dopant ({Delta}E = 1.76 eV).
ExaWind: A multifidelity modeling and simulation environment for wind energy
We introduce the open-source ExaWind modeling and simulation environment for wind energy. The primary physics codes of ExaWind are Nalu-Wind and OpenFAST. Nalu-Wind is a wind-focused computational fluid dynamics (CFD) code that is coupled to the whole-turbine simulation code OpenFAST. The ExaWind environment was created under U.S. Department of Energy funding to achieve the highest-fidelity simulations of wind turbines and wind farms to date, with the goal of enabling disruptive changes to turbine and plant design and operation. Innovation will be gleaned through better understanding of the complex flow dynamics in wind farms, including wake evolution and the impact of wakes on downstream turbines and turbulent flow from complex terrain. High-fidelity predictive simulations employ hybrid turbulence models, geometry/boundary-layer-resolving CFD meshes, atmospheric turbulence, nonlinear structural dynamics, and fluid-structure interaction. While there is an emphasis on very high-fidelity simulations (e.g., blade resolved with full fluid-structure coupling), the ExaWind environment supports lower-fidelity modeling capabilities including actuator-line and -disk methods. Important in the development of ExaWind codes is that the codes scale well on today's largest petascale supercomputers and on the next-generation platforms that will enable exascale computing.
Co-simulation of transactive energy markets: A framework for market testing and evaluation
The proliferation of distributed energy resources (DER)—and the ability to intelligently control these assets—is re-defining the electrical distribution system. As the number of controllable devices rapidly expands, grid operators must determine how to incorporate these assets while delivering reliable, equitable, and affordable electricity. One possible approach is to establish distribution-level electricity markets and allow devices/aggregations of devices to participate in price establishment. While this approach purports some of the same benefits as the highly successful wholesale electricity markets (i.e., open competition, efficient price discovery, reduced communication overhead), this needs to be researched and quantified via an analysis platform that models distribution-level markets at the appropriate fidelity. Specifically, the simultaneous evaluation of market performance, DER performance, DER bidding approaches, and distribution feeder power quality requires modeling that spans multiple technical areas. Co-simulation has emerged as a powerful tool in addressing this type of problem, where outputs depend on a range of underlying areas of expertise and associated models. In this paper we describe a solution, as implemented in the HELICS co-simulation platform, where we include (1) high fidelity house models, (2) intelligent bidding agents, (3) a modular market integration/design, and (4) a distribution feeder model. We then present a case study where we test two different market designs: (1) a pseudo-wholesale double-blind auction, and (2) an asynchronous matching market. In this work, the markets are run under two DER penetration levels and economic results are compared to full retail net energy metering and avoided cost net metering scenarios that bookend current approaches to remuneration of DER participation. We show the potential for transactive markets to provide increased value for most customers relative to net metering (and all customers relative to avoided cost scenarios) while decreasing costs for the utility.
Characterizing, Modeling, and Accurately Simulating Power and Energy Consumption of I/O-intensive Scientific Workflows
While distributed computing infrastructures can provide infrastructure-level techniques for managing energy consumption, application-level energy consumption models have also been developed to support energy-efficient scheduling and resource provisioning algorithms. In this work, we analyze the accuracy of a widely-used application-level model that has been developed and used in the context of scientific workflow executions. To this end, we profile two production scientific workflows on a distributed platform instrumented with power meters. We then conduct an analysis of power and energy consumption measurements. This analysis shows that power consumption is not linearly related to CPU utilization and that I/O operations significantly impact power, and thus energy, consumption. We then propose a power consumption model that accounts for I/O operations, including the impact of waiting for these operations to complete, and for concurrent task executions on multi-socket, multi-core compute nodes. We implement our proposed model as part of a simulator that allows us to draw direct comparisons between real-world and modeled power and energy consumption. Here, we find that our model has high accuracy when compared to real-world executions. Furthermore, our model improves accuracy by about two orders of magnitude when compared to the traditional models used in the energy-efficient workflow scheduling literature.
National energy savings potential of cellular shades: A measurement and simulation study
Windows are major contributors to energy demand in residential homes because of their inferior thermal resistance compared with the opaque envelope, and sometimes from unwanted solar heat gain. Window attachments can help mitigate the energy demand by controlling the solar heat gains and enhancing window thermal resistance. Cellular shades have the potential of superior thermal performance compared with generic shades because of its honeycomb structure. Here, in this study, the team analyzed the energy savings potential of cellular shades in residential homes via experimental testing for two heating seasons and energy simulations. Five shading devices—three single-cell and two double cellular/cell-in-cell shades—were used to compare the performance with generic horizontal venetian blinds using two nearly identical side-by-side rooms in a residential home. The experimental testing showed daily heating energy savings in the range of 17%–36% compared with the case without shades. The experimental testing data also exhibited improvements in thermal comfort when using cellular shades. Additionally, energy simulations were performed to evaluate the energy savings potential of the cellular shades using a residential prototype home, which demonstrated energy savings up to 9 kWh/m2/year in cold climates. The total site energy savings for heating and cooling from cellular shades was up to ~9% for the home with a heat pump and up to ~15% for a home with a gas furnace compared with cases without any shading devices. The energy savings at a national scale were up to 14.6 TWh assuming a 20% penetration rate in residential homes.
Molecular dynamics simulation of low-energy recoil events in titanate pyrochlores
Molecular dynamics simulations of low-energy displacements in titanate pyrochlores have been carried out along three main directions, to determine E d for A, Ti and O, corresponding defect configurations, and defect formation dynamics.
A simulation approach to estimate energy savings potential of occupant behavior measures
Occupant behavior in buildings is a leading factor influencing energy use in buildings. Low-cost behavioral solutions have demonstrated significant potential energy savings. Estimating the behavioral savings potential is important for a more effective design of behavior change interventions, which in turn will support more effective energy-efficiency policies. This study introduces a simulation approach to estimate the energy savings potential of occupant behavior measures. First it defines five typical occupant behavior measures in office buildings, then simulates and analyzes their individual and integrated impact on energy use in buildings. The energy performance of the five behavior measures was evaluated using EnergyPlus simulation for a real office building across four typical U.S. climates and two vintages. The Occupancy Simulator was used to simulate the occupant movement in each zone with inputs from the site survey of the case building. Based on the simulation results, the occupant behavior measures can achieve overall site energy savings as high as 22.9% for individual measures and up to 41.0% for integrated measures. Although energy savings of behavior measures would vary depending upon many factors, the presented simulation approach is robust and can be adopted for other studies aiming to quantify occupant behavior impact on building performance.
OpenDSS-wrapper (Distribution System Co-simulator with Distributed Energy Resource Controls)
Electric grid transformation with the proliferation of distributed energy resources (DER), such as solar photovoltaic (PV), wind, advanced energy storage technologies, and electric vehicles, and the growing use of communication technologies in both transmission and distribution systems are increasing the need to capture the interactions among these systems. Advanced modeling, control, and simulation tools that can perform co-simulation of electric power systems with other domains become indispensable to accurately model these interactions. To address this need, we have developed a codebase that integrates an electric power distribution system simulator, DER models, and DER controls. The codebase is based on OpenDSS, a distribution system simulator, and an existing open source co-simulation framework called HELICS. The contribution and uniqueness of the proposed codebase is that it tailors the generic HELICS framework specifically for distribution grid-related applications. The codebase includes an OpenDSS wrapper that controls the simulation, implements advanced DER controls, and extracts power flows, voltages, and other power system element information from the the distribution network modeled in OpenDSS. Sample HELICS federates, including a federate for OpenDSS, are provided that can communicate messages through the HELICS interface. Sample federates can be modified and additional HELICS federates can be added by the user depending on their use case requirements. SEE ALSO: https://github.com/NREL/dss-cosim
Response to 'Comment on 'Elastic incoherent neutron scattering operating by varying instrumental energy resolution: Principle, simulations, and experiments of the resolution elastic neutron scattering (RENS)'' [Rev. Sci. Instrum. 83, 107101 (2012)]
Recently [S. Magazu et al., Rev. Sci. Instrum. 82, 105115 (2011)] we have proposed a new method for characterizing, by neutron scattering, the dynamical properties of complex material systems, such as, the ones of interest in the biophysical field. This approach called Resolution Elastic Neutron Scattering, in short RENS, is based on the detection of the elastically scattered neutron intensity as a function of the instrumental energy resolution. By experimental, theoretical, and numerical findings, we have pointed out that an inflection point occurs in the elastic intensity when the system relaxation time approaches the instrumental energy resolution time. This approach, differently from quasi-elastic neutron scattering (QENS), gives the chance to evaluate the system relaxation times without using pre-defined models that can be wrong and/or misleading. Here, we reply to a Comment on the above-mentioned main paper in which Wuttke proposes a different approach to evaluate the above-mentioned inflection point; on this regard, it should be noticed that the existence of the inflection point, which is the main topic of our work, is not questioned and that the approach proposed by Wuttke in the Comment, although valid for a class of dynamical processes, is not applicable when different and distinct processes occur simultaneously at different time scale.
Failure investigation of nuclear grade POCO graphite target in high energy neutrino physics through numerical simulation
In many high energy physics neutrino beamlines, targets are made up of isotropic POCO graphite grade for production of neutrinos for high energy particle physics research and are bombarded with highly energetic pulsed proton beam. The pulsed proton beam with a small beam size creates thermal stress waves as well as radiation damage such as displacement damage, void formation, swelling, and gas formation amongst others. As a result, after a few years of operation one of the longest operated targets appears to have undergone bulk swelling and fractured along the beam centerline. A complex interaction of dynamic loading due to beam, material degradation due to irradiation are thought to have caused such a failure. Here, we present a numerical simulation to capture the combined effects of swelling and the dynamic effect of thermal stress waves due to beam heating, to explain the failure of target. An empirical formula has been developed to take into account swelling as a function of temperature and proton fluence and has been implemented in a commercial finite element code. Extensive X-ray diffraction (XRD) were performed on graphite samples from the failed target to understand the lattice parameter changes due to irradiation and build a valid empirical model. Simulation results show that swelling plays a major role in elevating the stress state in the material exceeding the failure strength while the pulsed beam heating also introduces fatigue loading that would explain brittle fracture emanating from inside of the material and propagating outward. Such empirical formulations will help in identifying the threshold values of critical parameters to extend the service life of future multi-megawatt neutrino targets and targets in other accelerator environments.
Solution of Boltzmann equation for highly nonequilibrium diatomic gases rotational translational energy relaxation
The direct simulation Monte Carlo method is applied to solve the Boltzmann equation for collisions between internally excited diatomic gases in highly nonequilibrium states. The semiclassical transition probability is incorporated in the simulation for energy exchange between rotational and translational energy. The results provide details on the fundamental mechanisms of gas kinetics where analytical methods are impractical. The validity of the local Maxwellian assumption and relaxation time, rotational-translational energy transition, and a velocity analysis of the inelastic collision are discussed in detail.
Simulations of Silicon Radiation Detectors for High Energy Physics Experiments
Silicon radiation detectors are an integral component of current and planned collider experiments in high energy physics. Simulations of these detectors are essential for deciding operational configurations, for performing precise data analysis, and for developing future detectors. In this white paper, we briefly review the existing tools and discuss challenges for the future that will require research and development to be able to cope with the foreseen extreme radiation environments of the High Luminosity runs of the Large Hadron Collider and future hadron colliders like FCC-hh and SPPC.
Ab initio molecular dynamics simulations of threshold displacement energies in SrTiO3
Ab initio molecular dynamics simulations have been carried out to study low-energy recoil events in SrTiO3. The threshold displacement energies are shown to be strongly dependent on both the orientation and the corresponding atomic arrangement. The minimum threshold displacement energies are 13 eV for an O recoil along the <100> O-O chain, 25 eV for a Sr recoil along the <100> Sr-Sr chain and 38 eV for a Ti recoil along the <110> Ti-Ti chain. The weighted average threshold displacement energies along the primary crystallographic directions are 35.7, 53.5 and > 64.9 eV for O, Sr and Ti, respectively. The interstitial configurations produced by the recoil events are <100> and <111> split-interstitials for O and Sr, respectively, together with a Ti interstitial occupying a distorted bridge position between two Sr sites. It is found that the recoil events in SrTiO3 are partial- charge transfer assisted processes, and the partial- charge transfer plays an important role in these recoil events.
PIC Simulations in Low Energy Part of PIP-II Proton Linac
The front end of PIP-II linac is composed of a 30 keV ion source, low energy beam transport line (LEBT), 2.1 MeV radio frequency quadrupole (RFQ), and medium energy beam transport line (MEBT). This configuration is currently being assembled at Fermilab to support a complete systems test. The front end represents the primary technical risk with PIP-II, and so this step will validate the concept and demonstrate that the hardware can meet the specified requirements. SC accelerating cavities right after MEBT require high quality and well defined beam after RFQ to avoid excessive particle losses. In this paper we will present recent progress of beam dynamic study, using CST PIC simulation code, to investigate partial neutralization effect in LEBT, halo and tail formation in RFQ, total emittance growth and beam losses along low energy part of the linac.
Results of experiments to simulate radiant heating of propellant in a nuclear light bulb engine using a D-C arc radiant energy source
Simulating radiant heating of propellant stream of nuclear light bulb engine
A Detailed Vehicle Modeling & Simulation Study Quantifying Energy Consumption and Cost Reduction of Advanced Vehicle Technologies Through 2050
The U.S. Department of Energy (DOE) Vehicle Technologies Office (VTO) and Hydrogen and Fuel Cell Technologies Office (HFTO) aim to develop sustainable, affordable, and efficient technologies for transportation of goods and people. Translating investments in advanced transportation component technologies and powertrains to estimate vehicle-level fuel savings potential is critical for understanding DOE’s impact. In this work, we simulated technologies funded by VTO and HFTO for light duty vehicles. The simulations were performed across: (1) Multiple powertrain configurations (conventional, power-split, extended-range electric vehicle, battery electric drive, and fuel-cell vehicles); (2) Vehicle classes (compact car, midsize car, small sport utility vehicle [SUV], midsize SUV, and pickup trucks); and (3) Fuels (gasoline, diesel, natural gas, hydrogen, and battery electricity). These various technologies are assessed for six different timeframes: laboratory years 2015 (reference), 2020, 2025, 2030, and 2045. A delay of five years is assumed between laboratory year and model year (the year the technology is introduced into production).