Data and Tools - Alphabetical Listing | NREL

Science.gov Websites

Climate Action Planning Tool Community Solar Scenario Tool Comparative PV Levelized Cost of Energy (LCOE Design Response Toolbox WEC-Sim: Wave Energy Converter Simulator West Associates Solar Monitoring Network Design and Engineering Model

Guidelines for the analysis of free energy calculations.

PubMed

Klimovich, Pavel V; Shirts, Michael R; Mobley, David L

2015-05-01

Free energy calculations based on molecular dynamics simulations show considerable promise for applications ranging from drug discovery to prediction of physical properties and structure-function studies. But these calculations are still difficult and tedious to analyze, and best practices for analysis are not well defined or propagated. Essentially, each group analyzing these calculations needs to decide how to conduct the analysis and, usually, develop its own analysis tools. Here, we review and recommend best practices for analysis yielding reliable free energies from molecular simulations. Additionally, we provide a Python tool, alchemical-analysis.py, freely available on GitHub as part of the pymbar package (located at http://github.com/choderalab/pymbar), that implements the analysis practices reviewed here for several reference simulation packages, which can be adapted to handle data from other packages. Both this review and the tool covers analysis of alchemical calculations generally, including free energy estimates via both thermodynamic integration and free energy perturbation-based estimators. Our Python tool also handles output from multiple types of free energy calculations, including expanded ensemble and Hamiltonian replica exchange, as well as standard fixed ensemble calculations. We also survey a range of statistical and graphical ways of assessing the quality of the data and free energy estimates, and provide prototypes of these in our tool. We hope this tool and discussion will serve as a foundation for more standardization of and agreement on best practices for analysis of free energy calculations.

Introducing GEOPHIRES v2.0: Updated Geothermal Techno-Economic Simulation Tool: Preprint

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beckers, Koenraad J; McCabe, Kevin

This paper presents an updated version of the geothermal techno-economic simulation tool GEOPHIRES (GEOthermal Energy for Production of Heat and electricity (IR) Economically Simulated). GEOPHIRES combines reservoir, wellbore, surface plant and economic models to estimate the capital, and operation and maintenance costs, lifetime energy production, and overall levelized cost of energy of a geothermal plant. The available end-use options are electricity, direct-use heat and cogeneration. The main updates in the new version include conversion of the source code from FORTRAN to Python, the option to couple to an external reservoir simulator, updated cost correlations, and more flexibility in selecting themore » time step and number of injection and production wells. An overview of all the updates and two case-studies to illustrate the tool's new capabilities are provided in this paper.« less

Technical Highlight: NREL Improves Building Energy Simulation Programs Through Diagnostic Testing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Polly, B.

2012-01-09

This technical highlight describes NREL research to develop Building Energy Simulation Test for Existing Homes (BESTEST-EX) to increase the quality and accuracy of energy analysis tools for the building retrofit market.

Battery Storage Evaluation Tool, version 1.x

DOE Office of Scientific and Technical Information (OSTI.GOV)

2015-10-02

The battery storage evaluation tool developed at Pacific Northwest National Laboratory is used to run a one-year simulation to evaluate the benefits of battery storage for multiple grid applications, including energy arbitrage, balancing service, capacity value, distribution system equipment deferral, and outage mitigation. This tool is based on the optimal control strategies to capture multiple services from a single energy storage device. In this control strategy, at each hour, a lookahead optimization is first formulated and solved to determine the battery base operating point. The minute-by-minute simulation is then performed to simulate the actual battery operation.

Transforming BIM to BEM: Generation of Building Geometry for the NASA Ames Sustainability Base BIM

DOE Office of Scientific and Technical Information (OSTI.GOV)

O'Donnell, James T.; Maile, Tobias; Rose, Cody

Typical processes of whole Building Energy simulation Model (BEM) generation are subjective, labor intensive, time intensive and error prone. Essentially, these typical processes reproduce already existing data, i.e. building models already created by the architect. Accordingly, Lawrence Berkeley National Laboratory (LBNL) developed a semi-automated process that enables reproducible conversions of Building Information Model (BIM) representations of building geometry into a format required by building energy modeling (BEM) tools. This is a generic process that may be applied to all building energy modeling tools but to date has only been used for EnergyPlus. This report describes and demonstrates each stage inmore » the semi-automated process for building geometry using the recently constructed NASA Ames Sustainability Base throughout. This example uses ArchiCAD (Graphisoft, 2012) as the originating CAD tool and EnergyPlus as the concluding whole building energy simulation tool. It is important to note that the process is also applicable for professionals that use other CAD tools such as Revit (“Revit Architecture,” 2012) and DProfiler (Beck Technology, 2012) and can be extended to provide geometry definitions for BEM tools other than EnergyPlus. Geometry Simplification Tool (GST) was used during the NASA Ames project and was the enabling software that facilitated semi-automated data transformations. GST has now been superseded by Space Boundary Tool (SBT-1) and will be referred to as SBT-1 throughout this report. The benefits of this semi-automated process are fourfold: 1) reduce the amount of time and cost required to develop a whole building energy simulation model, 2) enable rapid generation of design alternatives, 3) improve the accuracy of BEMs and 4) result in significantly better performing buildings with significantly lower energy consumption than those created using the traditional design process, especially if the simulation model was used as a predictive benchmark during operation. Developing BIM based criteria to support the semi-automated process should result in significant reliable improvements and time savings in the development of BEMs. In order to define successful BIMS, CAD export of IFC based BIMs for BEM must adhere to a standard Model View Definition (MVD) for simulation as provided by the concept design BIM MVD (buildingSMART, 2011). In order to ensure wide scale adoption, companies would also need to develop their own material libraries to support automated activities and undertake a pilot project to improve understanding of modeling conventions and design tool features and limitations.« less

Simulation tools for scattering corrections in spectrally resolved x-ray computed tomography using McXtrace

NASA Astrophysics Data System (ADS)

Busi, Matteo; Olsen, Ulrik L.; Knudsen, Erik B.; Frisvad, Jeppe R.; Kehres, Jan; Dreier, Erik S.; Khalil, Mohamad; Haldrup, Kristoffer

2018-03-01

Spectral computed tomography is an emerging imaging method that involves using recently developed energy discriminating photon-counting detectors (PCDs). This technique enables measurements at isolated high-energy ranges, in which the dominating undergoing interaction between the x-ray and the sample is the incoherent scattering. The scattered radiation causes a loss of contrast in the results, and its correction has proven to be a complex problem, due to its dependence on energy, material composition, and geometry. Monte Carlo simulations can utilize a physical model to estimate the scattering contribution to the signal, at the cost of high computational time. We present a fast Monte Carlo simulation tool, based on McXtrace, to predict the energy resolved radiation being scattered and absorbed by objects of complex shapes. We validate the tool through measurements using a CdTe single PCD (Multix ME-100) and use it for scattering correction in a simulation of a spectral CT. We found the correction to account for up to 7% relative amplification in the reconstructed linear attenuation. It is a useful tool for x-ray CT to obtain a more accurate material discrimination, especially in the high-energy range, where the incoherent scattering interactions become prevailing (>50 keV).

Introducing GEOPHIRES v2.0: Updated Geothermal Techno-Economic Simulation Tool

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beckers, Koenraad J; McCabe, Kevin

This paper presents an updated version of the geothermal techno-economic simulation tool GEOPHIRES (GEOthermal energy for Production of Heat and electricity ('IR') Economically Simulated). GEOPHIRES combines engineering models of the reservoir, wellbores, and surface plant facilities of a geothermal plant with an economic model to estimate the capital and operation and maintenance costs, lifetime energy production, and overall levelized cost of energy. The available end-use options are electricity, direct-use heat, and cogeneration. The main updates in the new version include conversion of the source code from FORTRAN to Python, the option to import temperature data (e.g., measured or from stand-alonemore » reservoir simulator), updated cost correlations, and more flexibility in selecting the time step and number of injection and production wells. In this paper, we provide an overview of all the updates and two case studies to illustrate the tool's new capabilities.« less

Using Coupled Energy, Airflow and IAQ Software (TRNSYS/CONTAM) to Evaluate Building Ventilation Strategies.

PubMed

Dols, W Stuart; Emmerich, Steven J; Polidoro, Brian J

2016-03-01

Building energy analysis tools are available in many forms that provide the ability to address a broad spectrum of energy-related issues in various combinations. Often these tools operate in isolation from one another, making it difficult to evaluate the interactions between related phenomena and interacting systems, forcing oversimplified assumptions to be made about various phenomena that could otherwise be addressed directly with another tool. One example of such interdependence is the interaction between heat transfer, inter-zone airflow and indoor contaminant transport. In order to better address these interdependencies, the National Institute of Standards and Technology (NIST) has developed an updated version of the multi-zone airflow and contaminant transport modelling tool, CONTAM, along with a set of utilities to enable coupling of the full CONTAM model with the TRNSYS simulation tool in a more seamless manner and with additional capabilities that were previously not available. This paper provides an overview of these new capabilities and applies them to simulating a medium-size office building. These simulations address the interaction between whole-building energy, airflow and contaminant transport in evaluating various ventilation strategies including natural and demand-controlled ventilation. CONTAM has been in practical use for many years allowing building designers, as well as IAQ and ventilation system analysts, to simulate the complex interactions between building physical layout and HVAC system configuration in determining building airflow and contaminant transport. It has been widely used to design and analyse smoke management systems and evaluate building performance in response to chemical, biological and radiological events. While CONTAM has been used to address design and performance of buildings implementing energy conserving ventilation systems, e.g., natural and hybrid, this new coupled simulation capability will enable users to apply the tool to couple CONTAM with existing energy analysis software to address the interaction between indoor air quality considerations and energy conservation measures in building design and analysis. This paper presents two practical case studies using the coupled modelling tool to evaluate IAQ performance of a CO 2 -based demand-controlled ventilation system under different levels of building envelope airtightness and the design and analysis of a natural ventilation system.

Using Coupled Energy, Airflow and IAQ Software (TRNSYS/CONTAM) to Evaluate Building Ventilation Strategies

PubMed Central

Dols, W. Stuart.; Emmerich, Steven J.; Polidoro, Brian J.

2016-01-01

Building energy analysis tools are available in many forms that provide the ability to address a broad spectrum of energy-related issues in various combinations. Often these tools operate in isolation from one another, making it difficult to evaluate the interactions between related phenomena and interacting systems, forcing oversimplified assumptions to be made about various phenomena that could otherwise be addressed directly with another tool. One example of such interdependence is the interaction between heat transfer, inter-zone airflow and indoor contaminant transport. In order to better address these interdependencies, the National Institute of Standards and Technology (NIST) has developed an updated version of the multi-zone airflow and contaminant transport modelling tool, CONTAM, along with a set of utilities to enable coupling of the full CONTAM model with the TRNSYS simulation tool in a more seamless manner and with additional capabilities that were previously not available. This paper provides an overview of these new capabilities and applies them to simulating a medium-size office building. These simulations address the interaction between whole-building energy, airflow and contaminant transport in evaluating various ventilation strategies including natural and demand-controlled ventilation. Practical Application CONTAM has been in practical use for many years allowing building designers, as well as IAQ and ventilation system analysts, to simulate the complex interactions between building physical layout and HVAC system configuration in determining building airflow and contaminant transport. It has been widely used to design and analyse smoke management systems and evaluate building performance in response to chemical, biological and radiological events. While CONTAM has been used to address design and performance of buildings implementing energy conserving ventilation systems, e.g., natural and hybrid, this new coupled simulation capability will enable users to apply the tool to couple CONTAM with existing energy analysis software to address the interaction between indoor air quality considerations and energy conservation measures in building design and analysis. This paper presents two practical case studies using the coupled modelling tool to evaluate IAQ performance of a CO2-based demand-controlled ventilation system under different levels of building envelope airtightness and the design and analysis of a natural ventilation system. PMID:27099405

WEC3: Wave Energy Converter Code Comparison Project: Preprint

DOE Office of Scientific and Technical Information (OSTI.GOV)

Combourieu, Adrien; Lawson, Michael; Babarit, Aurelien

This paper describes the recently launched Wave Energy Converter Code Comparison (WEC3) project and present preliminary results from this effort. The objectives of WEC3 are to verify and validate numerical modelling tools that have been developed specifically to simulate wave energy conversion devices and to inform the upcoming IEA OES Annex VI Ocean Energy Modelling Verification and Validation project. WEC3 is divided into two phases. Phase 1 consists of a code-to-code verification and Phase II entails code-to-experiment validation. WEC3 focuses on mid-fidelity codes that simulate WECs using time-domain multibody dynamics methods to model device motions and hydrodynamic coefficients to modelmore » hydrodynamic forces. Consequently, high-fidelity numerical modelling tools, such as Navier-Stokes computational fluid dynamics simulation, and simple frequency domain modelling tools were not included in the WEC3 project.« less

A Framework for Daylighting Optimization in Whole Buildings with OpenStudio

DOE Office of Scientific and Technical Information (OSTI.GOV)

None

2016-08-12

We present a toolkit and workflow for leveraging the OpenStudio (Guglielmetti et al. 2010) platform to perform daylighting analysis and optimization in a whole building energy modeling (BEM) context. We have re-implemented OpenStudio's integrated Radiance and EnergyPlus functionality as an OpenStudio Measure. The OpenStudio Radiance Measure works within the OpenStudio Application and Parametric Analysis Tool, as well as the OpenStudio Server large scale analysis framework, allowing a rigorous daylighting simulation to be performed on a single building model or potentially an entire population of programmatically generated models. The Radiance simulation results can automatically inform the broader building energy model, andmore » provide dynamic daylight metrics as a basis for decision. Through introduction and example, this paper illustrates the utility of the OpenStudio building energy modeling platform to leverage existing simulation tools for integrated building energy performance simulation, daylighting analysis, and reportage.« less

Design and development of Building energy simulation Software for prefabricated cabin type of industrial building (PCES)

NASA Astrophysics Data System (ADS)

Zhang, Jun; Li, Ri Yi

2018-06-01

Building energy simulation is an important supporting tool for green building design and building energy consumption assessment, At present, Building energy simulation software can't meet the needs of energy consumption analysis and cabinet level micro environment control design of prefabricated building. thermal physical model of prefabricated building is proposed in this paper, based on the physical model, the energy consumption calculation software of prefabricated cabin building(PCES) is developed. we can achieve building parameter setting, energy consumption simulation and building thermal process and energy consumption analysis by PCES.

Fast scattering simulation tool for multi-energy x-ray imaging

NASA Astrophysics Data System (ADS)

Sossin, A.; Tabary, J.; Rebuffel, V.; Létang, J. M.; Freud, N.; Verger, L.

2015-12-01

A combination of Monte Carlo (MC) and deterministic approaches was employed as a means of creating a simulation tool capable of providing energy resolved x-ray primary and scatter images within a reasonable time interval. Libraries of Sindbad, a previously developed x-ray simulation software, were used in the development. The scatter simulation capabilities of the tool were validated through simulation with the aid of GATE and through experimentation by using a spectrometric CdTe detector. A simple cylindrical phantom with cavities and an aluminum insert was used. Cross-validation with GATE showed good agreement with a global spatial error of 1.5% and a maximum scatter spectrum error of around 6%. Experimental validation also supported the accuracy of the simulations obtained from the developed software with a global spatial error of 1.8% and a maximum error of around 8.5% in the scatter spectra.

A Python tool to set up relative free energy calculations in GROMACS.

PubMed

Klimovich, Pavel V; Mobley, David L

2015-11-01

Free energy calculations based on molecular dynamics (MD) simulations have seen a tremendous growth in the last decade. However, it is still difficult and tedious to set them up in an automated manner, as the majority of the present-day MD simulation packages lack that functionality. Relative free energy calculations are a particular challenge for several reasons, including the problem of finding a common substructure and mapping the transformation to be applied. Here we present a tool, alchemical-setup.py, that automatically generates all the input files needed to perform relative solvation and binding free energy calculations with the MD package GROMACS. When combined with Lead Optimization Mapper (LOMAP; Liu et al. in J Comput Aided Mol Des 27(9):755-770, 2013), recently developed in our group, alchemical-setup.py allows fully automated setup of relative free energy calculations in GROMACS. Taking a graph of the planned calculations and a mapping, both computed by LOMAP, our tool generates the topology and coordinate files needed to perform relative free energy calculations for a given set of molecules, and provides a set of simulation input parameters. The tool was validated by performing relative hydration free energy calculations for a handful of molecules from the SAMPL4 challenge (Mobley et al. in J Comput Aided Mol Des 28(4):135-150, 2014). Good agreement with previously published results and the straightforward way in which free energy calculations can be conducted make alchemical-setup.py a promising tool for automated setup of relative solvation and binding free energy calculations.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brown, Nicholas R.; Carlsen, Brett W.; Dixon, Brent W.

Dynamic fuel cycle simulation tools are intended to model holistic transient nuclear fuel cycle scenarios. As with all simulation tools, fuel cycle simulators require verification through unit tests, benchmark cases, and integral tests. Model validation is a vital aspect as well. Although compara-tive studies have been performed, there is no comprehensive unit test and benchmark library for fuel cycle simulator tools. The objective of this paper is to identify the must test functionalities of a fuel cycle simulator tool within the context of specific problems of interest to the Fuel Cycle Options Campaign within the U.S. Department of Energy smore » Office of Nuclear Energy. The approach in this paper identifies the features needed to cover the range of promising fuel cycle options identified in the DOE-NE Fuel Cycle Evaluation and Screening (E&S) and categorizes these features to facilitate prioritization. Features were categorized as essential functions, integrating features, and exemplary capabilities. One objective of this paper is to propose a library of unit tests applicable to each of the essential functions. Another underlying motivation for this paper is to encourage an international dialog on the functionalities and standard test methods for fuel cycle simulator tools.« less

Comparison of Software Models for Energy Savings from Cool Roofs

DOE Office of Scientific and Technical Information (OSTI.GOV)

New, Joshua Ryan; Miller, William A; Huang, Yu

2014-01-01

A web-based Roof Savings Calculator (RSC) has been deployed for the United States Department of Energy as an industry-consensus tool to help building owners, manufacturers, distributors, contractors and researchers easily run complex roof and attic simulations. This tool employs modern web technologies, usability design, and national average defaults as an interface to annual simulations of hour-by-hour, whole-building performance using the world-class simulation tools DOE-2.1E and AtticSim in order to provide estimated annual energy and cost savings. In addition to cool reflective roofs, RSC simulates multiple roof and attic configurations including different roof slopes, above sheathing ventilation, radiant barriers, low-emittance roofmore » surfaces, duct location, duct leakage rates, multiple substrate types, and insulation levels. A base case and energy-efficient alternative can be compared side-by-side to estimate monthly energy. RSC was benchmarked against field data from demonstration homes in Ft. Irwin, California; while cooling savings were similar, heating penalty varied significantly across different simulation engines. RSC results reduce cool roofing cost-effectiveness thus mitigating expected economic incentives for this countermeasure to the urban heat island effect. This paper consolidates comparison of RSC s projected energy savings to other simulation engines including DOE-2.1E, AtticSim, Micropas, and EnergyPlus, and presents preliminary analyses. RSC s algorithms for capturing radiant heat transfer and duct interaction in the attic assembly are considered major contributing factors to increased cooling savings and heating penalties. Comparison to previous simulation-based studies, analysis on the force multiplier of RSC cooling savings and heating penalties, the role of radiative heat exchange in an attic assembly, and changes made for increased accuracy of the duct model are included.« less

Identification of fuel cycle simulator functionalities for analysis of transition to a new fuel cycle

DOE PAGES

Brown, Nicholas R.; Carlsen, Brett W.; Dixon, Brent W.; ...

2016-06-09

Dynamic fuel cycle simulation tools are intended to model holistic transient nuclear fuel cycle scenarios. As with all simulation tools, fuel cycle simulators require verification through unit tests, benchmark cases, and integral tests. Model validation is a vital aspect as well. Although compara-tive studies have been performed, there is no comprehensive unit test and benchmark library for fuel cycle simulator tools. The objective of this paper is to identify the must test functionalities of a fuel cycle simulator tool within the context of specific problems of interest to the Fuel Cycle Options Campaign within the U.S. Department of Energy smore » Office of Nuclear Energy. The approach in this paper identifies the features needed to cover the range of promising fuel cycle options identified in the DOE-NE Fuel Cycle Evaluation and Screening (E&S) and categorizes these features to facilitate prioritization. Features were categorized as essential functions, integrating features, and exemplary capabilities. One objective of this paper is to propose a library of unit tests applicable to each of the essential functions. Another underlying motivation for this paper is to encourage an international dialog on the functionalities and standard test methods for fuel cycle simulator tools.« less

Understanding Building Infrastructure and Building Operation through DOE Asset Score Model: Lessons Learned from a Pilot Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Na; Goel, Supriya; Gorrissen, Willy J.

2013-06-24

The U.S. Department of Energy (DOE) is developing a national voluntary energy asset score system to help building owners to evaluate the as-built physical characteristics (including building envelope, the mechanical and electrical systems) and overall building energy efficiency, independent of occupancy and operational choices. The energy asset score breaks down building energy use information by simulating building performance under typical operating and occupancy conditions for a given use type. A web-based modeling tool, the energy asset score tool facilitates the implementation of the asset score system. The tool consists of a simplified user interface built on a centralized simulation enginemore » (EnergyPlus). It is intended to reduce both the implementation cost for the users and increase modeling standardization compared with an approach that requires users to build their own energy models. A pilot project with forty-two buildings (consisting mostly offices and schools) was conducted in 2012. This paper reports the findings. Participants were asked to collect a minimum set of building data and enter it into the asset score tool. Participants also provided their utility bills, existing ENERGY STAR scores, and previous energy audit/modeling results if available. The results from the asset score tool were compared with the building energy use data provided by the pilot participants. Three comparisons were performed. First, the actual building energy use, either from the utility bills or via ENERGY STAR Portfolio Manager, was compared with the modeled energy use. It was intended to examine how well the energy asset score represents a building’s system efficiencies, and how well it is correlated to a building’s actual energy consumption. Second, calibrated building energy models (where they exist) were used to examine any discrepancies between the asset score model and the pilot participant buildings’ [known] energy use pattern. This comparison examined the end use breakdowns and more detailed time series data. Third, ASHRAE 90.1 prototype buildings were also used as an industry standard modeling approach to test the accuracy level of the asset score tool. Our analysis showed that the asset score tool, which uses simplified building simulation, could provide results comparable to a more detailed energy model. The buildings’ as-built efficiency can be reflected in the energy asset score. An analysis between the modeled energy use through the asset score tool and the actual energy use from the utility bills can further inform building owners about the effectiveness of their building’s operation and maintenance.« less

Residential Simulation Tool

DOE Office of Scientific and Technical Information (OSTI.GOV)

Starke, Michael R; Abdelaziz, Omar A; Jackson, Rogerick K

Residential Simulation Tool was developed to understand the impact of residential load consumption on utilities including the role of demand response. This is complicated as many different residential loads exist and are utilized for different purposes. The tool models human behavior and contributes this to load utilization, which contributes to the electrical consumption prediction by the tool. The tool integrates a number of different databases from Department of Energy and other Government websites to support the load consumption prediction.

Computer-Aided Engineering Tools | Water Power | NREL

Science.gov Websites

energy converters that will provide a full range of simulation capabilities for single devices and arrays simulation of water power technologies on high-performance computers enables the study of complex systems and experimentation. Such simulation is critical to accelerate progress in energy programs within the U.S. Department

TRANSFORM - TRANsient Simulation Framework of Reconfigurable Models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Greenwood, Michael S; Cetiner, Mustafa S; Fugate, David L

Existing development tools for early stage design and scoping of energy systems are often time consuming to use, proprietary, and do not contain the necessary function to model complete systems (i.e., controls, primary, and secondary systems) in a common platform. The Modelica programming language based TRANSFORM tool (1) provides a standardized, common simulation environment for early design of energy systems (i.e., power plants), (2) provides a library of baseline component modules to be assembled into full plant models using available geometry, design, and thermal-hydraulic data, (3) defines modeling conventions for interconnecting component models, and (4) establishes user interfaces and supportmore » tools to facilitate simulation development (i.e., configuration and parameterization), execution, and results display and capture.« less

Guided wave energy trapping to detect hidden multilayer delamination damage

NASA Astrophysics Data System (ADS)

Leckey, Cara A. C.; Seebo, Jeffrey P.

2015-03-01

Nondestructive Evaluation (NDE) and Structural Health Monitoring (SHM) simulation tools capable of modeling three-dimensional (3D) realistic energy-damage interactions are needed for aerospace composites. Current practice in NDE/SHM simulation for composites commonly involves over-simplification of the material parameters and/or a simplified two-dimensional (2D) approach. The unique damage types that occur in composite materials (delamination, microcracking, etc) develop as complex 3D geometry features. This paper discusses the application of 3D custom ultrasonic simulation tools to study wave interaction with multilayer delamination damage in carbon-fiber reinforced polymer (CFRP) composites. In particular, simulation based studies of ultrasonic guided wave energy trapping due to multilayer delamination damage were performed. The simulation results show changes in energy trapping at the composite surface as additional delaminations are added through the composite thickness. The results demonstrate a potential approach for identifying the presence of hidden multilayer delamination damage in applications where only single-sided access to a component is available. The paper also describes recent advancements in optimizing the custom ultrasonic simulation code for increases in computation speed.

Building energy simulation in real time through an open standard interface

DOE PAGES

Pang, Xiufeng; Nouidui, Thierry S.; Wetter, Michael; ...

2015-10-20

Building energy models (BEMs) are typically used for design and code compliance for new buildings and in the renovation of existing buildings to predict energy use. We present the increasing adoption of BEM as standard practice in the building industry presents an opportunity to extend the use of BEMs into construction, commissioning and operation. In 2009, the authors developed a real-time simulation framework to execute an EnergyPlus model in real time to improve building operation. This paper reports an enhancement of that real-time energy simulation framework. The previous version only works with software tools that implement the custom co-simulation interfacemore » of the Building Controls Virtual Test Bed (BCVTB), such as EnergyPlus, Dymola and TRNSYS. The new version uses an open standard interface, the Functional Mockup Interface (FMI), to provide a generic interface to any application that supports the FMI protocol. In addition, the new version utilizes the Simple Measurement and Actuation Profile (sMAP) tool as the data acquisition system to acquire, store and present data. Lastly, this paper introduces the updated architecture of the real-time simulation framework using FMI and presents proof-of-concept demonstration results which validate the new framework.« less

Strategy and gaps for modeling, simulation, and control of hybrid systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rabiti, Cristian; Garcia, Humberto E.; Hovsapian, Rob

2015-04-01

The purpose of this report is to establish a strategy for modeling and simulation of candidate hybrid energy systems. Modeling and simulation is necessary to design, evaluate, and optimize the system technical and economic performance. Accordingly, this report first establishes the simulation requirements to analysis candidate hybrid systems. Simulation fidelity levels are established based on the temporal scale, real and synthetic data availability or needs, solution accuracy, and output parameters needed to evaluate case-specific figures of merit. Accordingly, the associated computational and co-simulation resources needed are established; including physical models when needed, code assembly and integrated solutions platforms, mathematical solvers,more » and data processing. This report first attempts to describe the figures of merit, systems requirements, and constraints that are necessary and sufficient to characterize the grid and hybrid systems behavior and market interactions. Loss of Load Probability (LOLP) and effective cost of Effective Cost of Energy (ECE), as opposed to the standard Levelized Cost of Electricty (LCOE), are introduced as technical and economical indices for integrated energy system evaluations. Financial assessment methods are subsequently introduced for evaluation of non-traditional, hybrid energy systems. Algorithms for coupled and iterative evaluation of the technical and economic performance are subsequently discussed. This report further defines modeling objectives, computational tools, solution approaches, and real-time data collection and processing (in some cases using real test units) that will be required to model, co-simulate, and optimize; (a) an energy system components (e.g., power generation unit, chemical process, electricity management unit), (b) system domains (e.g., thermal, electrical or chemical energy generation, conversion, and transport), and (c) systems control modules. Co-simulation of complex, tightly coupled, dynamic energy systems requires multiple simulation tools, potentially developed in several programming languages and resolved on separate time scales. Whereas further investigation and development of hybrid concepts will provide a more complete understanding of the joint computational and physical modeling needs, this report highlights areas in which co-simulation capabilities are warranted. The current development status, quality assurance, availability and maintainability of simulation tools that are currently available for hybrid systems modeling is presented. Existing gaps in the modeling and simulation toolsets and development needs are subsequently discussed. This effort will feed into a broader Roadmap activity for designing, developing, and demonstrating hybrid energy systems.« less

A Geant4 simulation of the depth dose percentage in brain tumors treatments using protons and carbon ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Diaz, José A. M., E-mail: joadiazme@unal.edu.co; Torres, D. A., E-mail: datorresg@unal.edu.co

2016-07-07

The deposited energy and dose distribution of beams of protons and carbon over a head are simulated using the free tool package Geant4 and the data analysis package ROOT-C++. The present work shows a methodology to understand the microscopical process occurring in a session of hadron-therapy using advance simulation tools.

Campus Energy Model for Control and Performance Validation

DOE Office of Scientific and Technical Information (OSTI.GOV)

2014-09-19

The core of the modeling platform is an extensible block library for the MATLAB/Simulink software suite. The platform enables true co-simulation (interaction at each simulation time step) with NREL's state-of-the-art modeling tools and other energy modeling software.

Commercial Building Energy Saver, API

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hong, Tianzhen; Piette, Mary; Lee, Sang Hoon

2015-08-27

The CBES API provides Application Programming Interface to a suite of functions to improve energy efficiency of buildings, including building energy benchmarking, preliminary retrofit analysis using a pre-simulation database DEEP, and detailed retrofit analysis using energy modeling with the EnergyPlus simulation engine. The CBES API is used to power the LBNL CBES Web App. It can be adopted by third party developers and vendors into their software tools and platforms.

Assessment of the Neutronic and Fuel Cycle Performance of the Transatomic Power Molten Salt Reactor Design

DOE Office of Scientific and Technical Information (OSTI.GOV)

Robertson, Sean; Dewan, Leslie; Massie, Mark

This report presents results from a collaboration between Transatomic Power Corporation (TAP) and Oak Ridge National Laboratory (ORNL) to provide neutronic and fuel cycle analysis of the TAP core design through the Department of Energy Gateway for Accelerated Innovation in Nuclear (GAIN) Nuclear Energy Voucher program. The TAP concept is a molten salt reactor using configurable zirconium hydride moderator rod assemblies to shift the neutron spectrum in the core from mostly epithermal at beginning of life to thermal at end of life. Additional developments in the ChemTriton modeling and simulation tool provide the critical moderator-to-fuel ratio searches and time-dependent parametersmore » necessary to simulate the continuously changing physics in this complex system. The implementation of continuous-energy Monte Carlo transport and depletion tools in ChemTriton provide for full-core three-dimensional modeling and simulation. Results from simulations with these tools show agreement with TAP-calculated performance metrics for core lifetime, discharge burnup, and salt volume fraction, verifying the viability of reducing actinide waste production with this concept. Additional analyses of mass feed rates and enrichments, isotopic removals, tritium generation, core power distribution, core vessel helium generation, moderator rod heat deposition, and reactivity coeffcients provide additional information to make informed design decisions. This work demonstrates capabilities of ORNL modeling and simulation tools for neutronic and fuel cycle analysis of molten salt reactor concepts.« less

SUNREL Related Links | Buildings | NREL

Science.gov Websites

SUNREL Related Links SUNREL Related Links DOE Simulation Software Tools Directory a directory of 301 building software tools for evaluation of energy efficiency, renewable energy, and sustainability in buildings. TREAT Software Program a computer program that uses SUNREL and is designed to provide

Multiyear Plan for Validation of EnergyPlus Multi-Zone HVAC System Modeling using ORNL's Flexible Research Platform

DOE Office of Scientific and Technical Information (OSTI.GOV)

Im, Piljae; Bhandari, Mahabir S.; New, Joshua Ryan

This document describes the Oak Ridge National Laboratory (ORNL) multiyear experimental plan for validation and uncertainty characterization of whole-building energy simulation for a multi-zone research facility using a traditional rooftop unit (RTU) as a baseline heating, ventilating, and air conditioning (HVAC) system. The project’s overarching objective is to increase the accuracy of energy simulation tools by enabling empirical validation of key inputs and algorithms. Doing so is required to inform the design of increasingly integrated building systems and to enable accountability for performance gaps between design and operation of a building. The project will produce documented data sets that canmore » be used to validate key functionality in different energy simulation tools and to identify errors and inadequate assumptions in simulation engines so that developers can correct them. ASHRAE Standard 140, Method of Test for the Evaluation of Building Energy Analysis Computer Programs (ASHRAE 2004), currently consists primarily of tests to compare different simulation programs with one another. This project will generate sets of measured data to enable empirical validation, incorporate these test data sets in an extended version of Standard 140, and apply these tests to the Department of Energy’s (DOE) EnergyPlus software (EnergyPlus 2016) to initiate the correction of any significant deficiencies. The fitness-for-purpose of the key algorithms in EnergyPlus will be established and demonstrated, and vendors of other simulation programs will be able to demonstrate the validity of their products. The data set will be equally applicable to validation of other simulation engines as well.« less

Computer simulation to predict energy use, greenhouse gas emissions and costs for production of fluid milk using alternative processing methods

USDA-ARS?s Scientific Manuscript database

Computer simulation is a useful tool for benchmarking the electrical and fuel energy consumption and water use in a fluid milk plant. In this study, a computer simulation model of the fluid milk process based on high temperature short time (HTST) pasteurization was extended to include models for pr...

Home | Simulation Research

Science.gov Websites

Group specializes in the research, development and deployment of software that support the design and controls design, the Spawn of EnergyPlus next-generation simulation engine, for building and control energy systems tools for OpenBuildingControl to support control design, deployment and verification of building

FESetup: Automating Setup for Alchemical Free Energy Simulations.

PubMed

Loeffler, Hannes H; Michel, Julien; Woods, Christopher

2015-12-28

FESetup is a new pipeline tool which can be used flexibly within larger workflows. The tool aims to support fast and easy setup of alchemical free energy simulations for molecular simulation packages such as AMBER, GROMACS, Sire, or NAMD. Post-processing methods like MM-PBSA and LIE can be set up as well. Ligands are automatically parametrized with AM1-BCC, and atom mappings for a single topology description are computed with a maximum common substructure search (MCSS) algorithm. An abstract molecular dynamics (MD) engine can be used for equilibration prior to free energy setup or standalone. Currently, all modern AMBER force fields are supported. Ease of use, robustness of the code, and automation where it is feasible are the main development goals. The project follows an open development model, and we welcome contributions.

doGlycans-Tools for Preparing Carbohydrate Structures for Atomistic Simulations of Glycoproteins, Glycolipids, and Carbohydrate Polymers for GROMACS.

PubMed

Danne, Reinis; Poojari, Chetan; Martinez-Seara, Hector; Rissanen, Sami; Lolicato, Fabio; Róg, Tomasz; Vattulainen, Ilpo

2017-10-23

Carbohydrates constitute a structurally and functionally diverse group of biological molecules and macromolecules. In cells they are involved in, e.g., energy storage, signaling, and cell-cell recognition. All of these phenomena take place in atomistic scales, thus atomistic simulation would be the method of choice to explore how carbohydrates function. However, the progress in the field is limited by the lack of appropriate tools for preparing carbohydrate structures and related topology files for the simulation models. Here we present tools that fill this gap. Applications where the tools discussed in this paper are particularly useful include, among others, the preparation of structures for glycolipids, nanocellulose, and glycans linked to glycoproteins. The molecular structures and simulation files generated by the tools are compatible with GROMACS.

The perceived value of using BIM for energy simulation

NASA Astrophysics Data System (ADS)

Lewis, Anderson M.

Building Information Modeling (BIM) is becoming an increasingly important tool in the Architectural, Engineering & Construction (AEC) industries. Some of the benefits associated with BIM include but are not limited to cost and time savings through greater trade and design coordination, and more accurate estimating take-offs. BIM is a virtual 3D, parametric design software that allows users to store information of a model within and can be used as a communication platform between project stakeholders. Likewise, energy simulation is an integral tool for predicting and optimizing a building's performance during design. Creating energy models and running energy simulations can be a time consuming activity due to the large number of parameters and assumptions that must be addressed to achieve reasonably accurate results. However, leveraging information imbedded within Building Information Models (BIMs) has the potential to increase accuracy and reduce the amount of time required to run energy simulations and can facilitate continuous energy simulations throughout the design process, thus optimizing building performance. Although some literature exists on how design stakeholders perceive the benefits associated with leveraging BIM for energy simulation, little is known about how perceptions associated with leveraging BIM for energy simulation differ between various green design stakeholder user groups. Through an e-survey instrument, this study seeks to determine how perceptions of using BIMs to inform energy simulation differ among distinct design stakeholder groups, which include BIM-only users, energy simulation-only users and BIM and energy simulation users. Additionally, this study seeks to determine what design stakeholders perceive as the main barriers and benefits of implementing BIM-based energy simulation. Results from this study suggest that little to no correlation exists between green design stakeholders' perceptions of the value associated with using information from BIMs to inform energy simulation and their engagement level with BIM and/or energy simulation. However, green design stakeholder perceptions of the value associated with using information from BIMs to inform energy simulation and their engagement with BIM and/or energy simulation may differ between different user groups (i.e. BIM users only, energy simulation users only, and BIM and energy simulation users). For example, the BIM-only user groups appeared to have a strong positive correlation between the perceptions of the value associated with using information from BIMs to inform energy simulation and their engagement with BIM. Additionally, this study suggests that the top perceived benefits of using BIMs to inform energy simulations among green design stakeholders are: facilitation of communication, reducing of process related costs, and giving users the ability examine more design options. The main perceived barrier of using BIMs to inform energy simulations among green design stakeholders was a lack of BIM standards for model integration with multidisciplinary teams. Results from this study will help readers understand how to better implement BIM-based energy simulation while mitigating barriers and optimizing benefits. Additionally, examining discrepancies between user groups can lead the identification and improvement of shortfalls in current BIM-based energy simulation processes. Understanding how perceptions and engagement levels differ among different software user groups will help in developing a strategies for implementing BIM-based energy simulation that are tailored to each specific user group.

Home Energy Scoring Tools (website) and Application Programming Interfaces, APIs (aka HEScore)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mills, Evan; Bourassa, Norm; Rainer, Leo

A web-based residential energy rating tool with APIs that runs the LBNL website: Provides customized estimates of residential energy use and energy bills based on building description information provided by the user. Energy use is estimated using engineering models developed at LBNL. Space heating and cooling use is based on the DOE-2. 1E building simulation model. Other end-users (water heating, appliances, lighting, and misc. equipment) are based on engineering models developed by LBNL.

Home Energy Scoring Tools (website) and Application Programming Interfaces, APIs (aka HEScore)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mills, Evan; Bourassa, Norm; Rainer, Leo

2016-04-22

A web-based residential energy rating tool with APIs that runs the LBNL website: Provides customized estimates of residential energy use and energy bills based on building description information provided by the user. Energy use is estimated using engineering models developed at LBNL. Space heating and cooling use is based on the DOE-2. 1E building simulation model. Other end-users (water heating, appliances, lighting, and misc. equipment) are based on engineering models developed by LBNL.

Development of a CSP plant energy yield calculation tool applying predictive models to analyze plant performance sensitivities

NASA Astrophysics Data System (ADS)

Haack, Lukas; Peniche, Ricardo; Sommer, Lutz; Kather, Alfons

2017-06-01

At early project stages, the main CSP plant design parameters such as turbine capacity, solar field size, and thermal storage capacity are varied during the techno-economic optimization to determine most suitable plant configurations. In general, a typical meteorological year with at least hourly time resolution is used to analyze each plant configuration. Different software tools are available to simulate the annual energy yield. Software tools offering a thermodynamic modeling approach of the power block and the CSP thermal cycle, such as EBSILONProfessional®, allow a flexible definition of plant topologies. In EBSILON, the thermodynamic equilibrium for each time step is calculated iteratively (quasi steady state), which requires approximately 45 minutes to process one year with hourly time resolution. For better presentation of gradients, 10 min time resolution is recommended, which increases processing time by a factor of 5. Therefore, analyzing a large number of plant sensitivities, as required during the techno-economic optimization procedure, the detailed thermodynamic simulation approach becomes impracticable. Suntrace has developed an in-house CSP-Simulation tool (CSPsim), based on EBSILON and applying predictive models, to approximate the CSP plant performance for central receiver and parabolic trough technology. CSPsim significantly increases the speed of energy yield calculations by factor ≥ 35 and has automated the simulation run of all predefined design configurations in sequential order during the optimization procedure. To develop the predictive models, multiple linear regression techniques and Design of Experiment methods are applied. The annual energy yield and derived LCOE calculated by the predictive model deviates less than ±1.5 % from the thermodynamic simulation in EBSILON and effectively identifies the optimal range of main design parameters for further, more specific analysis.

Auto-DR and Pre-cooling of Buildings at Tri-City Corporate Center

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yin, Rongxin; Xu, Peng; Kiliccote, Sila

2008-11-01

Over the several past years, Lawrence Berkeley National Laboratory (LBNL) has conducted field tests for different pre-cooling strategies in different commercial buildings within California. The test results indicated that pre-cooling strategies were effective in reducing electric demand in these buildings during peak periods. This project studied how to optimize pre-cooling strategies for eleven buildings in the Tri-City Corporate Center, San Bernardino, California with the assistance of a building energy simulation tool -- the Demand Response Quick Assessment Tool (DRQAT) developed by LBNL's Demand Response Research Center funded by the California Energy Commission's Public Interest Energy Research (PIER) Program. From themore » simulation results of these eleven buildings, optimal pre-cooling and temperature reset strategies were developed. The study shows that after refining and calibrating initial models with measured data, the accuracy of the models can be greatly improved and the models can be used to predict load reductions for automated demand response (Auto-DR) events. This study summarizes the optimization experience of the procedure to develop and calibrate building models in DRQAT. In order to confirm the actual effect of demand response strategies, the simulation results were compared to the field test data. The results indicated that the optimal demand response strategies worked well for all buildings in the Tri-City Corporate Center. This study also compares DRQAT with other building energy simulation tools (eQUEST and BEST). The comparison indicate that eQUEST and BEST underestimate the actual demand shed of the pre-cooling strategies due to a flaw in DOE2's simulation engine for treating wall thermal mass. DRQAT is a more accurate tool in predicting thermal mass effects of DR events.« less

doGlycans–Tools for Preparing Carbohydrate Structures for Atomistic Simulations of Glycoproteins, Glycolipids, and Carbohydrate Polymers for GROMACS

PubMed Central

2017-01-01

Carbohydrates constitute a structurally and functionally diverse group of biological molecules and macromolecules. In cells they are involved in, e.g., energy storage, signaling, and cell–cell recognition. All of these phenomena take place in atomistic scales, thus atomistic simulation would be the method of choice to explore how carbohydrates function. However, the progress in the field is limited by the lack of appropriate tools for preparing carbohydrate structures and related topology files for the simulation models. Here we present tools that fill this gap. Applications where the tools discussed in this paper are particularly useful include, among others, the preparation of structures for glycolipids, nanocellulose, and glycans linked to glycoproteins. The molecular structures and simulation files generated by the tools are compatible with GROMACS. PMID:28906114

Development of Elasto-Acoustic Integral Equation Based Solver to Assess/Simulate Sound Conducting Mechanisms in Human Head

DTIC Science & Technology

2013-09-09

indicates energy flowing into and out of the bone. (b) The average energy flux density through the surface of the cochlear cavity (relative to the incident...simulation tool capable of handling a variety of aspects of wave propagation and the resulting energy flow in a human head subject to an incident...small amounts of energy transferred from air to a dense inhomogeneous object: such small energy flows are relevant only because of the exceedingly high

Commercial Building Energy Asset Score

DOE Office of Scientific and Technical Information (OSTI.GOV)

This software (Asset Scoring Tool) is designed to help building owners and managers to gain insight into the as-built efficiency of their buildings. It is a web tool where users can enter their building information and obtain an asset score report. The asset score report consists of modeled building energy use (by end use and by fuel type), building systems (envelope, lighting, heating, cooling, service hot water) evaluations, and recommended energy efficiency measures. The intended users are building owners and operators who have limited knowledge of building energy efficiency. The scoring tool collects minimum building data (~20 data entries) frommore » users and build a full-scale energy model using the inference functionalities from Facility Energy Decision System (FEDS). The scoring tool runs real-time building energy simulation using EnergyPlus and performs life-cycle cost analysis using FEDS. An API is also under development to allow the third-party applications to exchange data with the web service of the scoring tool.« less

IEA EBC Annex 66: Definition and simulation of occupant behavior in buildings

DOE PAGES

Yan, Da; Hong, Tianzhen; Dong, Bing; ...

2017-09-28

Here, more than 30% of the total primary energy in the world is consumed in buildings. It is crucial to reduce building energy consumption in order to preserve energy resources and mitigate global climate change. Building performance simulations have been widely used for the estimation and optimization of building performance, providing reference values for the assessment of building energy consumption and the effects of energy-saving technologies. Among the various factors influencing building energy consumption, occupant behavior has drawn increasing attention. Occupant behavior includes occupant presence, movement, and interaction with building energy devices and systems. However, there are gaps in occupantmore » behavior modeling as different energy modelers have employed varied data and tools to simulate occupant behavior, therefore producing different and incomparable results. Aiming to address these gaps, the International Energy Agency (IEA) Energy in Buildings and Community (EBC) Programme Annex 66 has established a scientific methodological framework for occupant behavior research, including data collection, behavior model representation, modeling and evaluation approaches, and the integration of behavior modeling tools with building performance simulation programs. Annex 66 also includes case studies and application guidelines to assist in building design, operation, and policymaking, using interdisciplinary approaches to reduce energy use in buildings and improve occupant comfort and productivity. This paper highlights the key research issues, methods, and outcomes pertaining to Annex 66, and offers perspectives on future research needs to integrate occupant behavior with the building life cycle.« less

IEA EBC Annex 66: Definition and simulation of occupant behavior in buildings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yan, Da; Hong, Tianzhen; Dong, Bing

Here, more than 30% of the total primary energy in the world is consumed in buildings. It is crucial to reduce building energy consumption in order to preserve energy resources and mitigate global climate change. Building performance simulations have been widely used for the estimation and optimization of building performance, providing reference values for the assessment of building energy consumption and the effects of energy-saving technologies. Among the various factors influencing building energy consumption, occupant behavior has drawn increasing attention. Occupant behavior includes occupant presence, movement, and interaction with building energy devices and systems. However, there are gaps in occupantmore » behavior modeling as different energy modelers have employed varied data and tools to simulate occupant behavior, therefore producing different and incomparable results. Aiming to address these gaps, the International Energy Agency (IEA) Energy in Buildings and Community (EBC) Programme Annex 66 has established a scientific methodological framework for occupant behavior research, including data collection, behavior model representation, modeling and evaluation approaches, and the integration of behavior modeling tools with building performance simulation programs. Annex 66 also includes case studies and application guidelines to assist in building design, operation, and policymaking, using interdisciplinary approaches to reduce energy use in buildings and improve occupant comfort and productivity. This paper highlights the key research issues, methods, and outcomes pertaining to Annex 66, and offers perspectives on future research needs to integrate occupant behavior with the building life cycle.« less

10 CFR 434.521 - The simulation tool.

Code of Federal Regulations, 2012 CFR

2012-01-01

... of the building including night setback during various times of the year; and 521.1.5Energy consumption information at a level necessary to determine the Energy Cost Budget and Design Energy Cost... buildings. In addition, models shall be capable of translating the Design Energy Consumption into energy...

10 CFR 434.521 - The simulation tool.

Code of Federal Regulations, 2013 CFR

2013-01-01

... of the building including night setback during various times of the year; and 521.1.5Energy consumption information at a level necessary to determine the Energy Cost Budget and Design Energy Cost... buildings. In addition, models shall be capable of translating the Design Energy Consumption into energy...

10 CFR 434.521 - The simulation tool.

Code of Federal Regulations, 2010 CFR

2010-01-01

... of the building including night setback during various times of the year; and 521.1.5Energy consumption information at a level necessary to determine the Energy Cost Budget and Design Energy Cost... buildings. In addition, models shall be capable of translating the Design Energy Consumption into energy...

10 CFR 434.521 - The simulation tool.

Code of Federal Regulations, 2011 CFR

2011-01-01

... of the building including night setback during various times of the year; and 521.1.5Energy consumption information at a level necessary to determine the Energy Cost Budget and Design Energy Cost... buildings. In addition, models shall be capable of translating the Design Energy Consumption into energy...

Energy Losses Estimation During Pulsed-Laser Seam Welding

NASA Astrophysics Data System (ADS)

Sebestova, Hana; Havelkova, Martina; Chmelickova, Hana

2014-06-01

The finite-element tool SYSWELD (ESI Group, Paris, France) was adapted to simulate pulsed-laser seam welding. Besides temperature field distribution, one of the possible outputs of the welding simulation is the amount of absorbed power necessary to melt the required material volume including energy losses. Comparing absorbed or melting energy with applied laser energy, welding efficiencies can be calculated. This article presents achieved results of welding efficiency estimation based on the assimilation both experimental and simulation output data of the pulsed Nd:YAG laser bead on plate welding of 0.6-mm-thick AISI 304 stainless steel sheets using different beam powers.

Radio-frequency energy quantification in magnetic resonance imaging

NASA Astrophysics Data System (ADS)

Alon, Leeor

Mapping of radio frequency (RF) energy deposition has been challenging for 50+ years, especially, when scanning patients in the magnetic resonance imaging (MRI) environment. As result, electromagnetic simulation software is often used for estimating the specific absorption rate (SAR), the rate of RF energy deposition in tissue. The thesis work presents challenges associated with aligning information provided by electromagnetic simulation and MRI experiments. As result of the limitations of simulations, experimental methods for the quantification of SAR were established. A system for quantification of the total RF energy deposition was developed for parallel transmit MRI (a system that uses multiple antennas to excite and image the body). The system is capable of monitoring and predicting channel-by-channel RF energy deposition, whole body SAR and capable of tracking potential hardware failures that occur in the transmit chain and may cause the deposition of excessive energy into patients. Similarly, we demonstrated that local RF power deposition can be mapped and predicted for parallel transmit systems based on a series of MRI temperature mapping acquisitions. Resulting from the work, we developed tools for optimal reconstruction temperature maps from MRI acquisitions. The tools developed for temperature mapping paved the way for utilizing MRI as a diagnostic tool for evaluation of RF/microwave emitting device safety. Quantification of the RF energy was demonstrated for both MRI compatible and non-MRI-compatible devices (such as cell phones), while having the advantage of being noninvasive, of providing millimeter resolution and high accuracy.

Calibration and validation of a spar-type floating offshore wind turbine model using the FAST dynamic simulation tool

DOE PAGES

Browning, J. R.; Jonkman, J.; Robertson, A.; ...

2014-12-16

In this study, high-quality computer simulations are required when designing floating wind turbines because of the complex dynamic responses that are inherent with a high number of degrees of freedom and variable metocean conditions. In 2007, the FAST wind turbine simulation tool, developed and maintained by the U.S. Department of Energy's (DOE's) National Renewable Energy Laboratory (NREL), was expanded to include capabilities that are suitable for modeling floating offshore wind turbines. In an effort to validate FAST and other offshore wind energy modeling tools, DOE funded the DeepCwind project that tested three prototype floating wind turbines at 1/50 th scalemore » in a wave basin, including a semisubmersible, a tension-leg platform, and a spar buoy. This paper describes the use of the results of the spar wave basin tests to calibrate and validate the FAST offshore floating simulation tool, and presents some initial results of simulated dynamic responses of the spar to several combinations of wind and sea states. Wave basin tests with the spar attached to a scale model of the NREL 5-megawatt reference wind turbine were performed at the Maritime Research Institute Netherlands under the DeepCwind project. This project included free-decay tests, tests with steady or turbulent wind and still water (both periodic and irregular waves with no wind), and combined wind/wave tests. The resulting data from the 1/50th model was scaled using Froude scaling to full size and used to calibrate and validate a full-size simulated model in FAST. Results of the model calibration and validation include successes, subtleties, and limitations of both wave basin testing and FAST modeling capabilities.« less

Protecting High Energy Barriers: A New Equation to Regulate Boost Energy in Accelerated Molecular Dynamics Simulations.

PubMed

Sinko, William; de Oliveira, César Augusto F; Pierce, Levi C T; McCammon, J Andrew

2012-01-10

Molecular dynamics (MD) is one of the most common tools in computational chemistry. Recently, our group has employed accelerated molecular dynamics (aMD) to improve the conformational sampling over conventional molecular dynamics techniques. In the original aMD implementation, sampling is greatly improved by raising energy wells below a predefined energy level. Recently, our group presented an alternative aMD implementation where simulations are accelerated by lowering energy barriers of the potential energy surface. When coupled with thermodynamic integration simulations, this implementation showed very promising results. However, when applied to large systems, such as proteins, the simulation tends to be biased to high energy regions of the potential landscape. The reason for this behavior lies in the boost equation used since the highest energy barriers are dramatically more affected than the lower ones. To address this issue, in this work, we present a new boost equation that prevents oversampling of unfavorable high energy conformational states. The new boost potential provides not only better recovery of statistics throughout the simulation but also enhanced sampling of statistically relevant regions in explicit solvent MD simulations.

Understanding radiation damage on sub-cellular scale using RADAMOL simulation tool

NASA Astrophysics Data System (ADS)

Štěpán, Václav; Davídková, Marie

2016-11-01

We present an overview of the biophysical model RADAMOL developed as a Monte Carlo simulation tool for physical, physico-chemical and chemical stages of ionizing radiation action. Direct and indirect radiation damage by 10 keV electrons, and protons and alpha particles with energies from 1 MeV up to 30 MeV to a free DNA oligomer or DNA in the complex with lac repressor protein is analyzed. The role of radiation type and energy, oxygen concentration and DNA interaction with proteins on yields and distributions of primary biomolecular damage is demonstrated and discussed.

Anthony D. Fontanini | NREL

Science.gov Websites

simulation component models within EnergyPlus and OpenStudio. Prior to working at NREL, Anthony was a member building envelope and developed attic and roof simulation tools. His background is in modeling heat

Breakthrough: NETL's Simulation-Based Engineering User Center (SBEUC)

ScienceCinema

Guenther, Chris

2018-05-23

The National Energy Technology Laboratory relies on supercomputers to develop many novel ideas that become tomorrow's energy solutions. Supercomputers provide a cost-effective, efficient platform for research and usher technologies into widespread use faster to bring benefits to the nation. In 2013, Secretary of Energy Dr. Ernest Moniz dedicated NETL's new supercomputer, the Simulation Based Engineering User Center, or SBEUC. The SBEUC is dedicated to fossil energy research and is a collaborative tool for all of NETL and our regional university partners.

Breakthrough: NETL's Simulation-Based Engineering User Center (SBEUC)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guenther, Chris

The National Energy Technology Laboratory relies on supercomputers to develop many novel ideas that become tomorrow's energy solutions. Supercomputers provide a cost-effective, efficient platform for research and usher technologies into widespread use faster to bring benefits to the nation. In 2013, Secretary of Energy Dr. Ernest Moniz dedicated NETL's new supercomputer, the Simulation Based Engineering User Center, or SBEUC. The SBEUC is dedicated to fossil energy research and is a collaborative tool for all of NETL and our regional university partners.

USING TIME VARIANT VOLTAGE TO CALCULATE ENERGY CONSUMPTION AND POWER USE OF BUILDING SYSTEMS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Makhmalbaf, Atefe; Augenbroe , Godfried

2015-12-09

Buildings are the main consumers of electricity across the world. However, in the research and studies related to building performance assessment, the focus has been on evaluating the energy efficiency of buildings whereas the instantaneous power efficiency has been overlooked as an important aspect of total energy consumption. As a result, we never developed adequate models that capture both thermal and electrical characteristics (e.g., voltage) of building systems to assess the impact of variations in the power system and emerging technologies of the smart grid on buildings energy and power performance and vice versa. This paper argues that the powermore » performance of buildings as a function of electrical parameters should be evaluated in addition to systems’ mechanical and thermal behavior. The main advantage of capturing electrical behavior of building load is to better understand instantaneous power consumption and more importantly to control it. Voltage is one of the electrical parameters that can be used to describe load. Hence, voltage dependent power models are constructed in this work and they are coupled with existing thermal energy models. Lack of models that describe electrical behavior of systems also adds to the uncertainty of energy consumption calculations carried out in building energy simulation tools such as EnergyPlus, a common building energy modeling and simulation tool. To integrate voltage-dependent power models with thermal models, the thermal cycle (operation mode) of each system was fed into the voltage-based electrical model. Energy consumption of systems used in this study were simulated using EnergyPlus. Simulated results were then compared with estimated and measured power data. The mean square error (MSE) between simulated, estimated, and measured values were calculated. Results indicate that estimated power has lower MSE when compared with measured data than simulated results. Results discussed in this paper will illustrate the significance of enhancing building energy models with electrical characteristics. This would support different studies such as those related to modernization of the power system that require micro scale building-grid interaction, evaluating building energy efficiency with power efficiency considerations, and also design and control decisions that rely on accuracy of building energy simulation results.« less

10 CFR 434.521 - The simulation tool.

Code of Federal Regulations, 2014 CFR

2014-01-01

... of the building including night setback during various times of the year; and 521.1.5 Energy consumption information at a level necessary to determine the Energy Cost Budget and Design Energy Cost..., and ground-coupled buildings. In addition, models shall be capable of translating the Design Energy...

Enhanced Energy Localization in Hyperthermia Treatment Based on Hybrid Electromagnetic and Ultrasonic System: Proof of Concept with Numerical Simulations.

PubMed

Nizam-Uddin, N; Elshafiey, Ibrahim

2017-01-01

This paper proposes a hybrid hyperthermia treatment system, utilizing two noninvasive modalities for treating brain tumors. The proposed system depends on focusing electromagnetic (EM) and ultrasound (US) energies. The EM hyperthermia subsystem enhances energy localization by incorporating a multichannel wideband setting and coherent-phased-array technique. A genetic algorithm based optimization tool is developed to enhance the specific absorption rate (SAR) distribution by reducing hotspots and maximizing energy deposition at tumor regions. The treatment performance is also enhanced by augmenting an ultrasonic subsystem to allow focused energy deposition into deep tumors. The therapeutic faculty of ultrasonic energy is assessed by examining the control of mechanical alignment of transducer array elements. A time reversal (TR) approach is then investigated to address challenges in energy focus in both subsystems. Simulation results of the synergetic effect of both modalities assuming a simplified model of human head phantom demonstrate the feasibility of the proposed hybrid technique as a noninvasive tool for thermal treatment of brain tumors.

Enhanced Energy Localization in Hyperthermia Treatment Based on Hybrid Electromagnetic and Ultrasonic System: Proof of Concept with Numerical Simulations

PubMed Central

Elshafiey, Ibrahim

2017-01-01

This paper proposes a hybrid hyperthermia treatment system, utilizing two noninvasive modalities for treating brain tumors. The proposed system depends on focusing electromagnetic (EM) and ultrasound (US) energies. The EM hyperthermia subsystem enhances energy localization by incorporating a multichannel wideband setting and coherent-phased-array technique. A genetic algorithm based optimization tool is developed to enhance the specific absorption rate (SAR) distribution by reducing hotspots and maximizing energy deposition at tumor regions. The treatment performance is also enhanced by augmenting an ultrasonic subsystem to allow focused energy deposition into deep tumors. The therapeutic faculty of ultrasonic energy is assessed by examining the control of mechanical alignment of transducer array elements. A time reversal (TR) approach is then investigated to address challenges in energy focus in both subsystems. Simulation results of the synergetic effect of both modalities assuming a simplified model of human head phantom demonstrate the feasibility of the proposed hybrid technique as a noninvasive tool for thermal treatment of brain tumors. PMID:28840125

Metadyn View: Fast web-based viewer of free energy surfaces calculated by metadynamics

NASA Astrophysics Data System (ADS)

Hošek, Petr; Spiwok, Vojtěch

2016-01-01

Metadynamics is a highly successful enhanced sampling technique for simulation of molecular processes and prediction of their free energy surfaces. An in-depth analysis of data obtained by this method is as important as the simulation itself. Although there are several tools to compute free energy surfaces from metadynamics data, they usually lack user friendliness and a build-in visualization part. Here we introduce Metadyn View as a fast and user friendly viewer of bias potential/free energy surfaces calculated by metadynamics in Plumed package. It is based on modern web technologies including HTML5, JavaScript and Cascade Style Sheets (CSS). It can be used by visiting the web site and uploading a HILLS file. It calculates the bias potential/free energy surface on the client-side, so it can run online or offline without necessity to install additional web engines. Moreover, it includes tools for measurement of free energies and free energy differences and data/image export.

GPU-accelerated computational tool for studying the effectiveness of asteroid disruption techniques

NASA Astrophysics Data System (ADS)

Zimmerman, Ben J.; Wie, Bong

2016-10-01

This paper presents the development of a new Graphics Processing Unit (GPU) accelerated computational tool for asteroid disruption techniques. Numerical simulations are completed using the high-order spectral difference (SD) method. Due to the compact nature of the SD method, it is well suited for implementation with the GPU architecture, hence solutions are generated at orders of magnitude faster than the Central Processing Unit (CPU) counterpart. A multiphase model integrated with the SD method is introduced, and several asteroid disruption simulations are conducted, including kinetic-energy impactors, multi-kinetic energy impactor systems, and nuclear options. Results illustrate the benefits of using multi-kinetic energy impactor systems when compared to a single impactor system. In addition, the effectiveness of nuclear options is observed.

Numerical Simulation of Molten Flow in Directed Energy Deposition Using an Iterative Geometry Technique

NASA Astrophysics Data System (ADS)

Vincent, Timothy J.; Rumpfkeil, Markus P.; Chaudhary, Anil

2018-03-01

The complex, multi-faceted physics of laser-based additive metals processing tends to demand high-fidelity models and costly simulation tools to provide predictions accurate enough to aid in selecting process parameters. Of particular difficulty is the accurate determination of melt pool shape and size, which are useful for predicting lack-of-fusion, as this typically requires an adequate treatment of thermal and fluid flow. In this article we describe a novel numerical simulation tool which aims to achieve a balance between accuracy and cost. This is accomplished by making simplifying assumptions regarding the behavior of the gas-liquid interface for processes with a moderate energy density, such as Laser Engineered Net Shaping (LENS). The details of the implementation, which is based on the solver simpleFoam of the well-known software suite OpenFOAM, are given here and the tool is verified and validated for a LENS process involving Ti-6Al-4V. The results indicate that the new tool predicts width and height of a deposited track to engineering accuracy levels.

Numerical Simulation of Molten Flow in Directed Energy Deposition Using an Iterative Geometry Technique

NASA Astrophysics Data System (ADS)

Vincent, Timothy J.; Rumpfkeil, Markus P.; Chaudhary, Anil

2018-06-01

The complex, multi-faceted physics of laser-based additive metals processing tends to demand high-fidelity models and costly simulation tools to provide predictions accurate enough to aid in selecting process parameters. Of particular difficulty is the accurate determination of melt pool shape and size, which are useful for predicting lack-of-fusion, as this typically requires an adequate treatment of thermal and fluid flow. In this article we describe a novel numerical simulation tool which aims to achieve a balance between accuracy and cost. This is accomplished by making simplifying assumptions regarding the behavior of the gas-liquid interface for processes with a moderate energy density, such as Laser Engineered Net Shaping (LENS). The details of the implementation, which is based on the solver simpleFoam of the well-known software suite OpenFOAM, are given here and the tool is verified and validated for a LENS process involving Ti-6Al-4V. The results indicate that the new tool predicts width and height of a deposited track to engineering accuracy levels.

State-of-the-Art for Hygrothermal Simulation Tools

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boudreaux, Philip R.; New, Joshua Ryan; Shrestha, Som S.

2017-02-01

The hygrothermal (heat and moisture) performance of buildings can be assessed by utilizing simulation tools. There are currently a number of available hygrothermal calculation tools available which vary in their degree of sophistication and runtime requirements. This report investigates three of the most commonly used models (WUFI, HAMT, and EMPD) to assess their limitations and potential to generate physically realistic results to prioritize improvements for EnergyPlus (which uses HAMT and EMPD). The outcome of the study shows that, out of these three tools, WUFI has the greatest hygrothermal capabilities. Limitations of these tools were also assessed including: WUFI’s inability tomore » properly account for air leakage and transfer at surface boundaries; HAMT’s inability to handle air leakage, precipitationrelated moisture problems, or condensation problems from high relative humidity; and multiple limitations for EMPD as a simplified method to estimate indoor temperature and humidity levels and generally not used to estimate the hygrothermal performance of the building envelope materials. In conclusion, out of the three investigated simulation tools, HAMT has the greatest modeling potential, is open source, and we have prioritized specific features that can enable EnergyPlus to model all relevant heat and moisture transfer mechanisms that impact the performance of building envelope components.« less

A graph-based computational framework for simulation and optimisation of coupled infrastructure networks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jalving, Jordan; Abhyankar, Shrirang; Kim, Kibaek

Here, we present a computational framework that facilitates the construction, instantiation, and analysis of large-scale optimization and simulation applications of coupled energy networks. The framework integrates the optimization modeling package PLASMO and the simulation package DMNetwork (built around PETSc). These tools use a common graphbased abstraction that enables us to achieve compatibility between data structures and to build applications that use network models of different physical fidelity. We also describe how to embed these tools within complex computational workflows using SWIFT, which is a tool that facilitates parallel execution of multiple simulation runs and management of input and output data.more » We discuss how to use these capabilities to target coupled natural gas and electricity systems.« less

A graph-based computational framework for simulation and optimisation of coupled infrastructure networks

DOE PAGES

Jalving, Jordan; Abhyankar, Shrirang; Kim, Kibaek; ...

2017-04-24

Here, we present a computational framework that facilitates the construction, instantiation, and analysis of large-scale optimization and simulation applications of coupled energy networks. The framework integrates the optimization modeling package PLASMO and the simulation package DMNetwork (built around PETSc). These tools use a common graphbased abstraction that enables us to achieve compatibility between data structures and to build applications that use network models of different physical fidelity. We also describe how to embed these tools within complex computational workflows using SWIFT, which is a tool that facilitates parallel execution of multiple simulation runs and management of input and output data.more » We discuss how to use these capabilities to target coupled natural gas and electricity systems.« less

Hybrid Eulerian and Lagrangian Simulation of Steep and Breaking Waves and Surface Fluxes in High Winds

DTIC Science & Technology

2010-09-30

simulating violent free - surface flows , and show the importance of wave breaking in energy transport...using Eulerian simulation . 3 IMPACT/APPLICATION This project aims at developing an advanced simulation tool for multi-fluids free - surface flows that...several Eulerian and Lagrangian methods for free - surface turbulence and wave simulation . The WIND–SNOW is used to simulate 1 Report

Kinetic Simulation and Energetic Neutral Atom Imaging of the Magnetosphere

NASA Technical Reports Server (NTRS)

Fok, Mei-Ching H.

2011-01-01

Advanced simulation tools and measurement techniques have been developed to study the dynamic magnetosphere and its response to drivers in the solar wind. The Comprehensive Ring Current Model (CRCM) is a kinetic code that solves the 3D distribution in space, energy and pitch-angle information of energetic ions and electrons. Energetic Neutral Atom (ENA) imagers have been carried in past and current satellite missions. Global morphology of energetic ions were revealed by the observed ENA images. We have combined simulation and ENA analysis techniques to study the development of ring current ions during magnetic storms and substorms. We identify the timing and location of particle injection and loss. We examine the evolution of ion energy and pitch-angle distribution during different phases of a storm. In this talk we will discuss the findings from our ring current studies and how our simulation and ENA analysis tools can be applied to the upcoming TRIO-CINAMA mission.

Optimization and parallelization of the thermal–hydraulic subchannel code CTF for high-fidelity multi-physics applications

DOE PAGES

Salko, Robert K.; Schmidt, Rodney C.; Avramova, Maria N.

2014-11-23

This study describes major improvements to the computational infrastructure of the CTF subchannel code so that full-core, pincell-resolved (i.e., one computational subchannel per real bundle flow channel) simulations can now be performed in much shorter run-times, either in stand-alone mode or as part of coupled-code multi-physics calculations. These improvements support the goals of the Department Of Energy Consortium for Advanced Simulation of Light Water Reactors (CASL) Energy Innovation Hub to develop high fidelity multi-physics simulation tools for nuclear energy design and analysis.

The application of simulation modeling to the cost and performance ranking of solar thermal power plants

NASA Technical Reports Server (NTRS)

Rosenberg, L. S.; Revere, W. R.; Selcuk, M. K.

1981-01-01

Small solar thermal power systems (up to 10 MWe in size) were tested. The solar thermal power plant ranking study was performed to aid in experiment activity and support decisions for the selection of the most appropriate technological approach. The cost and performance were determined for insolation conditions by utilizing the Solar Energy Simulation computer code (SESII). This model optimizes the size of the collector field and energy storage subsystem for given engine generator and energy transport characteristics. The development of the simulation tool, its operation, and the results achieved from the analysis are discussed.

Thermo-elasto-plastic simulations of femtosecond laser-induced multiple-cavity in fused silica

NASA Astrophysics Data System (ADS)

Beuton, R.; Chimier, B.; Breil, J.; Hébert, D.; Mishchik, K.; Lopez, J.; Maire, P. H.; Duchateau, G.

2018-04-01

The formation and the interaction of multiple cavities, induced by tightly focused femtosecond laser pulses, are studied using a developed numerical tool, including the thermo-elasto-plastic material response. Simulations are performed in fused silica in cases of one, two, and four spots of laser energy deposition. The relaxation of the heated matter, launching shock waves in the surrounding cold material, leads to cavity formation and emergence of areas where cracks may be induced. Results show that the laser-induced structure shape depends on the energy deposition configuration and demonstrate the potential of the used numerical tool to obtain the desired designed structure or technological process.

Application of a forest-simulation model to assess the energy yield and ecological impact of forest utilization for energy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Doyle, T W; Shugart, H H; West, D C

1981-01-01

This study examines the utilization and management of natural forest lands to meet growing wood-energy demands. An application of a forest simulation model is described for assessing energy returns and long-term ecological impacts of wood-energy harvesting under four general silvicultural practices. Results indicate that moderate energy yields could be expected from mild cutting operations which would significantly effect neither the commercial timber market nor the composition, structure, or diversity of these forests. Forest models can provide an effective tool for determining optimal management strategies that maximize energy returns, minimize environmental detriment, and complement existing land-use plans.

Investigation of blast-induced traumatic brain injury.

PubMed

Taylor, Paul A; Ludwigsen, John S; Ford, Corey C

2014-01-01

Many troops deployed in Iraq and Afghanistan have sustained blast-related, closed-head injuries from being within non-lethal distance of detonated explosive devices. Little is known, however, about the mechanisms associated with blast exposure that give rise to traumatic brain injury (TBI). This study attempts to identify the precise conditions of focused stress wave energy within the brain, resulting from blast exposure, which will correlate with a threshold for persistent brain injury. This study developed and validated a set of modelling tools to simulate blast loading to the human head. Using these tools, the blast-induced, early-time intracranial wave motions that lead to focal brain damage were simulated. The simulations predict the deposition of three distinct wave energy components, two of which can be related to injury-inducing mechanisms, namely cavitation and shear. Furthermore, the results suggest that the spatial distributions of these damaging energy components are independent of blast direction. The predictions reported herein will simplify efforts to correlate simulation predictions with clinical measures of TBI and aid in the development of protective headwear.

Investigation of blast-induced traumatic brain injury

PubMed Central

Ludwigsen, John S.; Ford, Corey C.

2014-01-01

Objective Many troops deployed in Iraq and Afghanistan have sustained blast-related, closed-head injuries from being within non-lethal distance of detonated explosive devices. Little is known, however, about the mechanisms associated with blast exposure that give rise to traumatic brain injury (TBI). This study attempts to identify the precise conditions of focused stress wave energy within the brain, resulting from blast exposure, which will correlate with a threshold for persistent brain injury. Methods This study developed and validated a set of modelling tools to simulate blast loading to the human head. Using these tools, the blast-induced, early-time intracranial wave motions that lead to focal brain damage were simulated. Results The simulations predict the deposition of three distinct wave energy components, two of which can be related to injury-inducing mechanisms, namely cavitation and shear. Furthermore, the results suggest that the spatial distributions of these damaging energy components are independent of blast direction. Conclusions The predictions reported herein will simplify efforts to correlate simulation predictions with clinical measures of TBI and aid in the development of protective headwear. PMID:24766453

Center for the Built Environment: Setpoint Energy Savings Calculator

Science.gov Websites

. Arens, and H. Zhang, 2014. Extending air temperature setpoints: Simulated energy savings and design Near-ZNE Buildings Setpoint Energy Savings Calculator UFAD Case Studies UFAD Cooling Design Tool UFAD Cost Analysis UFAD Design Guide UFAD East End UFAD Energy Modeling UFAD Plenum Performance UFAD

High Performance Computing Modeling Advances Accelerator Science for High-Energy Physics

DOE PAGES

Amundson, James; Macridin, Alexandru; Spentzouris, Panagiotis

2014-07-28

The development and optimization of particle accelerators are essential for advancing our understanding of the properties of matter, energy, space, and time. Particle accelerators are complex devices whose behavior involves many physical effects on multiple scales. Therefore, advanced computational tools utilizing high-performance computing are essential for accurately modeling them. In the past decade, the US Department of Energy's SciDAC program has produced accelerator-modeling tools that have been employed to tackle some of the most difficult accelerator science problems. The authors discuss the Synergia framework and its applications to high-intensity particle accelerator physics. Synergia is an accelerator simulation package capable ofmore » handling the entire spectrum of beam dynamics simulations. Our authors present Synergia's design principles and its performance on HPC platforms.« less

Development and application of incrementally complex tools for wind turbine aerodynamics

NASA Astrophysics Data System (ADS)

Gundling, Christopher H.

Advances and availability of computational resources have made wind farm design using simulation tools a reality. Wind farms are battling two issues, affecting the cost of energy, that will make or break many future investments in wind energy. The most significant issue is the power reduction of downstream turbines operating in the wake of upstream turbines. The loss of energy from wind turbine wakes is difficult to predict and the underestimation of energy losses due to wakes has been a common problem throughout the industry. The second issue is a shorter lifetime of blades and past failures of gearboxes due to increased fluctuations in the unsteady loading of waked turbines. The overall goal of this research is to address these problems by developing a platform for a multi-fidelity wind turbine aerodynamic performance and wake prediction tool. Full-scale experiments in the field have dramatically helped researchers understand the unique issues inside a large wind farm, but experimental methods can only be used to a limited extent due to the cost of such field studies and the size of wind farms. The uncertainty of the inflow is another inherent drawback of field experiments. Therefore, computational fluid dynamics (CFD) predictions, strategically validated using carefully performed wind farm field campaigns, are becoming a more standard design practice. The developed CFD models include a blade element model (BEM) code with a free-vortex wake, an actuator disk or line based method with large eddy simulations (LES) and a fully resolved rotor based method with detached eddy simulations (DES) and adaptive mesh refinement (AMR). To create more realistic simulations, performance of a one-way coupling between different mesoscale atmospheric boundary layer (ABL) models and the three microscale CFD solvers is tested. These methods are validated using data from incrementally complex test cases that include the NREL Phase VI wind tunnel test, the Sexbierum wind farm and the Lillgrund offshore wind farm. By cross-comparing the lowest complexity free-vortex method with the higher complexity methods, a fast and accurate simulation tool has been generated that can perform wind farm simulations in a few hours.

Development of the Power Simulation Tool for Energy Balance Analysis of Nanosatellites

NASA Astrophysics Data System (ADS)

Kim, Eun-Jung; Sim, Eun-Sup; Kim, Hae-Dong

2017-09-01

The energy balance in a satellite needs to be designed properly for the satellite to safely operate and carry out successive missions on an orbit. In this study, an analysis program was developed using the MATLABⓇ graphic user interface (GUI) for nanosatellites. This program was used in a simulation to confirm the generated power, consumed power, and battery power in the satellites on the orbit, and its performance was verified with applying different satellite operational modes and units. For data transmission, STKⓇ-MATLABⓇ connectivity was used to send the generated power from STKⓇ to MATLABⓇ automatically. Moreover, this program is general-purpose; therefore, it can be applied to nanosatellites that have missions or shapes that are different from those of the satellites in this study. This power simulation tool could be used not only to calculate the suitable power budget when developing the power systems, but also to analyze the remaining energy balance in the satellites.

Wind-energy storage

NASA Technical Reports Server (NTRS)

Gordon, L. H.

1980-01-01

Program SIMWEST can model wind energy storage system using any combination of five types of storage: pumped hydro, battery, thermal, flywheel, and pneumatic. Program is tool to aid design of optional system for given application with realistic simulation for further evaluation and verification.

SolarTherm: A flexible Modelica-based simulator for CSP systems

NASA Astrophysics Data System (ADS)

Scott, Paul; Alonso, Alberto de la Calle; Hinkley, James T.; Pye, John

2017-06-01

Annual performance simulations provide a valuable tool for analysing the viability and overall impact of different concentrating solar power (CSP) component and system designs. However, existing tools work best with conventional systems and are difficult or impossible to adapt when novel components, configurations and operating strategies are of interest. SolarTherm is a new open source simulation tool that fulfils this need for the solar community. It includes a simulation framework and a library of flexible CSP components and control strategies that can be adapted or replaced with new designs to meet the special needs of end users. This paper provides an introduction to SolarTherm and a comparison of models for an energy-based trough system and a physical tower system to those in the well-established and widely-used simulator SAM. Differences were found in some components where the inner workings of SAM are undocumented or not well understood, while the other parts show strong agreement. These results help to validate the fundamentals of SolarTherm and demonstrate that, while at an early stage of development, it is already a useful tool for performing annual simulations.

gRINN: a tool for calculation of residue interaction energies and protein energy network analysis of molecular dynamics simulations.

PubMed

Serçinoglu, Onur; Ozbek, Pemra

2018-05-25

Atomistic molecular dynamics (MD) simulations generate a wealth of information related to the dynamics of proteins. If properly analyzed, this information can lead to new insights regarding protein function and assist wet-lab experiments. Aiming to identify interactions between individual amino acid residues and the role played by each in the context of MD simulations, we present a stand-alone software called gRINN (get Residue Interaction eNergies and Networks). gRINN features graphical user interfaces (GUIs) and a command-line interface for generating and analyzing pairwise residue interaction energies and energy correlations from protein MD simulation trajectories. gRINN utilizes the features of NAMD or GROMACS MD simulation packages and automatizes the steps necessary to extract residue-residue interaction energies from user-supplied simulation trajectories, greatly simplifying the analysis for the end-user. A GUI, including an embedded molecular viewer, is provided for visualization of interaction energy time-series, distributions, an interaction energy matrix, interaction energy correlations and a residue correlation matrix. gRINN additionally offers construction and analysis of Protein Energy Networks, providing residue-based metrics such as degrees, betweenness-centralities, closeness centralities as well as shortest path analysis. gRINN is free and open to all users without login requirement at http://grinn.readthedocs.io.

Simulation of SEU Cross-sections using MRED under Conditions of Limited Device Information

NASA Technical Reports Server (NTRS)

Lauenstein, J. M.; Reed, R. A.; Weller, R. A.; Mendenhall, M. H.; Warren, K. M.; Pellish, J. A.; Schrimpf, R. D.; Sierawski, B. D.; Massengill, L. W.; Dodd, P. E.;

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hong, Tianzhen; Yan, Da; D'Oca, Simona

Occupant behavior has significant impacts on building energy performance and occupant comfort. However, occupant behavior is not well understood and is often oversimplified in the building life cycle, due to its stochastic, diverse, complex, and interdisciplinary nature. The use of simplified methods or tools to quantify the impacts of occupant behavior in building performance simulations significantly contributes to performance gaps between simulated models and actual building energy consumption. Therefore, it is crucial to understand occupant behavior in a comprehensive way, integrating qualitative approaches and data- and model-driven quantitative approaches, and employing appropriate tools to guide the design and operation ofmore » low-energy residential and commercial buildings that integrate technological and human dimensions. This paper presents ten questions, highlighting some of the most important issues regarding concepts, applications, and methodologies in occupant behavior research. The proposed questions and answers aim to provide insights into occupant behavior for current and future researchers, designers, and policy makers, and most importantly, to inspire innovative research and applications to increase energy efficiency and reduce energy use in buildings.« less

Thermal energy and economic analysis of a PCM-enhanced household envelope considering different climate zones in Morocco

NASA Astrophysics Data System (ADS)

Kharbouch, Yassine; Mimet, Abdelaziz; El Ganaoui, Mohammed; Ouhsaine, Lahoucine

2018-07-01

This study investigates the thermal energy potentials and economic feasibility of an air-conditioned family household-integrated phase change material (PCM) considering different climate zones in Morocco. A simulation-based optimisation was carried out in order to define the optimal design of a PCM-enhanced household envelope for thermal energy effectiveness and cost-effectiveness of predefined candidate solutions. The optimisation methodology is based on coupling Energyplus® as a dynamic simulation tool and GenOpt® as an optimisation tool. Considering the obtained optimum design strategies, a thermal energy and economic analysis are carried out to investigate PCMs' integration feasibility in the Moroccan constructions. The results show that the PCM-integrated household envelope allows minimising the cooling/heating thermal energy demand vs. a reference household without PCM. While for the cost-effectiveness optimisation, it has been deduced that the economic feasibility is stilling insufficient under the actual PCM market conditions. The optimal design parameters results are also analysed.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yingchen; Tan, Jin; Krad, Ibrahim

Power system frequency needs to be maintained close to its nominal value at all times to successfully balance load and generation and maintain system reliability. Adequate primary frequency response and secondary frequency response are the primary forces to correct an energy imbalance at the second-to-minute level. As wind energy becomes a larger portion of the world's energy portfolio, there is an increased need for wind to provide frequency response. This paper addresses one of the major concerns about using wind for frequency regulation: the unknown factor of the interaction between primary and secondary reserves. The lack of a commercially availablemore » tool to model this has limited the energy industry's understanding of when the depletion of primary reserves will impact the performance of secondary response or vice versa. This paper investigates the issue by developing a multi-area frequency response integration tool with combined primary and secondary capabilities. The simulation is conducted in close coordination with economical energy scheduling scenarios to ensure credible simulation results.« less

Effective Energy Simulation and Optimal Design of Side-lit Buildings with Venetian Blinds

NASA Astrophysics Data System (ADS)

Cheng, Tian

Venetian blinds are popularly used in buildings to control the amount of incoming daylight for improving visual comfort and reducing heat gains in air-conditioning systems. Studies have shown that the proper design and operation of window systems could result in significant energy savings in both lighting and cooling. However, there is no convenient computer tool that allows effective and efficient optimization of the envelope of side-lit buildings with blinds now. Three computer tools, Adeline, DOE2 and EnergyPlus widely used for the above-mentioned purpose have been experimentally examined in this study. Results indicate that the two former tools give unacceptable accuracy due to unrealistic assumptions adopted while the last one may generate large errors in certain conditions. Moreover, current computer tools have to conduct hourly energy simulations, which are not necessary for life-cycle energy analysis and optimal design, to provide annual cooling loads. This is not computationally efficient, particularly not suitable for optimal designing a building at initial stage because the impacts of many design variations and optional features have to be evaluated. A methodology is therefore developed for efficient and effective thermal and daylighting simulations and optimal design of buildings with blinds. Based on geometric optics and radiosity method, a mathematical model is developed to reasonably simulate the daylighting behaviors of venetian blinds. Indoor illuminance at any reference point can be directly and efficiently computed. They have been validated with both experiments and simulations with Radiance. Validation results show that indoor illuminances computed by the new models agree well with the measured data, and the accuracy provided by them is equivalent to that of Radiance. The computational efficiency of the new models is much higher than that of Radiance as well as EnergyPlus. Two new methods are developed for the thermal simulation of buildings. A fast Fourier transform (FFT) method is presented to avoid the root-searching process in the inverse Laplace transform of multilayered walls. Generalized explicit FFT formulae for calculating the discrete Fourier transform (DFT) are developed for the first time. They can largely facilitate the implementation of FFT. The new method also provides a basis for generating the symbolic response factors. Validation simulations show that it can generate the response factors as accurate as the analytical solutions. The second method is for direct estimation of annual or seasonal cooling loads without the need for tedious hourly energy simulations. It is validated by hourly simulation results with DOE2. Then symbolic long-term cooling load can be created by combining the two methods with thermal network analysis. The symbolic long-term cooling load can keep the design parameters of interest as symbols, which is particularly useful for the optimal design and sensitivity analysis. The methodology is applied to an office building in Hong Kong for the optimal design of building envelope. Design variables such as window-to-wall ratio, building orientation, and glazing optical and thermal properties are included in the study. Results show that the selected design values could significantly impact the energy performance of windows, and the optimal design of side-lit buildings could greatly enhance energy savings. The application example also demonstrates that the developed methodology significantly facilitates the optimal building design and sensitivity analysis, and leads to high computational efficiency.

Simulation Tools and Techniques for Analyzing the Impacts of Photovoltaic System Integration

NASA Astrophysics Data System (ADS)

Hariri, Ali

Solar photovoltaic (PV) energy integration in distribution networks is one of the fastest growing sectors of distributed energy integration. The growth in solar PV integration is incentivized by various clean power policies, global interest in solar energy, and reduction in manufacturing and installation costs of solar energy systems. The increase in solar PV integration has raised a number of concerns regarding the potential impacts that might arise as a result of high PV penetration. Some impacts have already been recorded in networks with high PV penetration such as in China, Germany, and USA (Hawaii and California). Therefore, network planning is becoming more intricate as new technologies are integrated into the existing electric grid. The integrated new technologies pose certain compatibility concerns regarding the existing electric grid infrastructure. Therefore, PV integration impact studies are becoming more essential in order to have a better understanding of how to advance the solar PV integration efforts without introducing adverse impacts into the network. PV impact studies are important for understanding the nature of the new introduced phenomena. Understanding the nature of the potential impacts is a key factor for mitigating and accommodating for said impacts. Traditionally, electric power utilities relied on phasor-based power flow simulations for planning their electric networks. However, the conventional, commercially available, phasor-based simulation tools do not provide proper visibility across a wide spectrum of electric phenomena. Moreover, different types of simulation approaches are suitable for specific types of studies. For instance, power flow software cannot be used for studying time varying phenomena. At the same time, it is not practical to use electromagnetic transient (EMT) tools to perform power flow solutions. Therefore, some electric phenomena caused by the variability of PV generation are not visible using the conventional utility simulation software. On the other hand, EMT simulation tools provide high accuracy and visibility over a wide bandwidth of frequencies at the expense of larger processing and memory requirements, limited network size, and long simulation time. Therefore, there is a gap in simulation tools and techniques that can efficiently and effectively identify potential PV impact. New planning simulation tools are needed in order to accommodate for the simulation requirements of new integrated technologies in the electric grid. The dissertation at hand starts by identifying some of the potential impacts that are caused by high PV penetration. A phasor-based quasi-static time series (QSTS) analysis tool is developed in order to study the slow dynamics that are caused by the variations in the PV generation that lead to voltage fluctuations. Moreover, some EMT simulations are performed in order to study the impacts of PV systems on the electric network harmonic levels. These studies provide insights into the type and duration of certain impacts, as well as the conditions that may lead to adverse phenomena. In addition these studies present an idea about the type of simulation tools that are sufficient for each type of study. After identifying some of the potential impacts, certain planning tools and techniques are proposed. The potential PV impacts may cause certain utilities to refrain from integrating PV systems into their networks. However, each electric network has a certain limit beyond which the impacts become substantial and may adversely interfere with the system operation and the equipment along the feeder; this limit is referred to as the hosting limit (or hosting capacity). Therefore, it is important for utilities to identify the PV hosting limit on a specific electric network in order to safely and confidently integrate the maximum possible PV systems. In the following dissertation, two approaches have been proposed for identifying the hosing limit: 1. Analytical approach: this is a theoretical mathematical approach that demonstrated the understanding of the fundamentals of electric power system operation. It provides an easy way to estimate the maximum amount of PV power that can be injected at each node in the network. This approach has been tested and validated. 2. Stochastic simulation software approach: this approach provides a comprehensive simulation software that can be used in order to identify the PV hosting limit. The software performs a large number of stochastic simulation while varying the PV system size and location. The collected data is then analyzed for violations in the voltage levels, voltage fluctuations and reverse power flow. (Abstract shortened by ProQuest.).

Summary of: Simulating the Value of Concentrating Solar Power with Thermal Energy Storage in a Production Cost Model (Presentation)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Denholm, P.; Hummon, M.

2013-02-01

Concentrating solar power (CSP) deployed with thermal energy storage (TES) provides a dispatchable source of renewable energy. The value of CSP with TES, as with other potential generation resources, needs to be established using traditional utility planning tools. Production cost models, which simulate the operation of grid, are often used to estimate the operational value of different generation mixes. CSP with TES has historically had limited analysis in commercial production simulations. This document describes the implementation of CSP with TES in a commercial production cost model. It also describes the simulation of grid operations with CSP in a test systemmore » consisting of two balancing areas located primarily in Colorado.« less

Simulating the Value of Concentrating Solar Power with Thermal Energy Storage in a Production Cost Model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Denholm, P.; Hummon, M.

2012-11-01

Concentrating solar power (CSP) deployed with thermal energy storage (TES) provides a dispatchable source of renewable energy. The value of CSP with TES, as with other potential generation resources, needs to be established using traditional utility planning tools. Production cost models, which simulate the operation of grid, are often used to estimate the operational value of different generation mixes. CSP with TES has historically had limited analysis in commercial production simulations. This document describes the implementation of CSP with TES in a commercial production cost model. It also describes the simulation of grid operations with CSP in a test systemmore » consisting of two balancing areas located primarily in Colorado.« less

Three Dimensional Transient Turbulent Simulations of Scramjet Fuel Injection and Combustion

NASA Astrophysics Data System (ADS)

Bahbaz, Marwane

2011-11-01

Scramjet is a propulsion system that is more effective for hypersonic flights (M >5). The main objective of the simulation is to understand both the mixing and combustion process of air flow using hydrogen fuel in high speed environment s. The understanding of this phenomenon is used to determine the number of fuel injectors required to increase combustion efficiency and energy transfer. Due to the complexity of this simulation, multiple software tools are used to achieve this objective. First, Solid works is used to draw a scramjet combustor with accurate measurements. Second software tool used is Gambit; It is used to make several types of meshes for the scramjet combustor. Finally, Open Foam and CFD++ are software used to process and post process the scramjet combustor. At this stage, the simulation is divided into two categories. The cold flow category is a series of simulations that include subsonic and supersonic turbulent air flow across the combustor channel with fuel interaction from one or more injectors'. The second category is the combustion simulations which involve fluid flow and fuel mixing with ignition. The simulation and modeling of scramjet combustor will assist to investigate and understand the combustion process and energy transfer in hypersonic environment.

Performance simulation of a grid connected photovoltaic power system using TRNSYS 17

NASA Astrophysics Data System (ADS)

Raja Sekhar, Y.; Ganesh, D.; Kumar, A. Suresh; Abraham, Raju; Padmanathan, P.

2017-11-01

Energy plays an important role in a country’s economic growth in the current energy scenario, the major problem is depletion of energy sources (non-renewable) are more than being formed. One of the prominent solutions is minimizing the use of fossil fuels by utilization of renewable energy resources. A photovoltaic system is an efficient option in terms of utilizing the solar energy resource. The electricity output produced by the photovoltaic systems depends upon the incident solar radiation. This paper examines the performance simulation of 200KW photovoltaic power system at VIT University, Vellore. The main objective of this paper is to correlate the results between the predicted simulation data and the experimental data. The simulation tool used here is TRNSYS. Using TRNSYS modelling prediction of electricity produced throughout the year can be calculated with the help of TRNSYS weather station. The deviation of the simulated results with the experimented results varies due to the choice of weather station. Results from the field test and simulation results are to be correlated to attain the maximum performance of the system.

Dynamic Analyses of Result Quality in Energy-Aware Approximate Programs

NASA Astrophysics Data System (ADS)

RIngenburg, Michael F.

Energy efficiency is a key concern in the design of modern computer systems. One promising approach to energy-efficient computation, approximate computing, trades off output precision for energy efficiency. However, this tradeoff can have unexpected effects on computation quality. This thesis presents dynamic analysis tools to study, debug, and monitor the quality and energy efficiency of approximate computations. We propose three styles of tools: prototyping tools that allow developers to experiment with approximation in their applications, online tools that instrument code to determine the key sources of error, and online tools that monitor the quality of deployed applications in real time. Our prototyping tool is based on an extension to the functional language OCaml. We add approximation constructs to the language, an approximation simulator to the runtime, and profiling and auto-tuning tools for studying and experimenting with energy-quality tradeoffs. We also present two online debugging tools and three online monitoring tools. The first online tool identifies correlations between output quality and the total number of executions of, and errors in, individual approximate operations. The second tracks the number of approximate operations that flow into a particular value. Our online tools comprise three low-cost approaches to dynamic quality monitoring. They are designed to monitor quality in deployed applications without spending more energy than is saved by approximation. Online monitors can be used to perform real time adjustments to energy usage in order to meet specific quality goals. We present prototype implementations of all of these tools and describe their usage with several applications. Our prototyping, profiling, and autotuning tools allow us to experiment with approximation strategies and identify new strategies, our online tools succeed in providing new insights into the effects of approximation on output quality, and our monitors succeed in controlling output quality while still maintaining significant energy efficiency gains.

Energy dissipation dataset for reversible logic gates in quantum dot-cellular automata.

PubMed

Bahar, Ali Newaz; Rahman, Mohammad Maksudur; Nahid, Nur Mohammad; Hassan, Md Kamrul

2017-02-01

This paper presents an energy dissipation dataset of different reversible logic gates in quantum-dot cellular automata. The proposed circuits have been designed and verified using QCADesigner simulator. Besides, the energy dissipation has been calculated under three different tunneling energy level at temperature T =2 K. For estimating the energy dissipation of proposed gates; QCAPro tool has been employed.

Building simulation: Ten challenges

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hong, Tianzhen; Langevin, Jared; Sun, Kaiyu

Buildings consume more than one-third of the world’s primary energy. Reducing energy use and greenhouse-gas emissions in the buildings sector through energy conservation and efficiency improvements constitutes a key strategy for achieving global energy and environmental goals. Building performance simulation has been increasingly used as a tool for designing, operating and retrofitting buildings to save energy and utility costs. However, opportunities remain for researchers, software developers, practitioners and policymakers to maximize the value of building performance simulation in the design and operation of low energy buildings and communities that leverage interdisciplinary approaches to integrate humans, buildings, and the power gridmore » at a large scale. This paper presents ten challenges that highlight some of the most important issues in building performance simulation, covering the full building life cycle and a wide range of modeling scales. In conclusion, the formulation and discussion of each challenge aims to provide insights into the state-of-the-art and future research opportunities for each topic, and to inspire new questions from young researchers in this field.« less

Building simulation: Ten challenges

DOE PAGES

Hong, Tianzhen; Langevin, Jared; Sun, Kaiyu

2018-04-12

Buildings consume more than one-third of the world’s primary energy. Reducing energy use and greenhouse-gas emissions in the buildings sector through energy conservation and efficiency improvements constitutes a key strategy for achieving global energy and environmental goals. Building performance simulation has been increasingly used as a tool for designing, operating and retrofitting buildings to save energy and utility costs. However, opportunities remain for researchers, software developers, practitioners and policymakers to maximize the value of building performance simulation in the design and operation of low energy buildings and communities that leverage interdisciplinary approaches to integrate humans, buildings, and the power gridmore » at a large scale. This paper presents ten challenges that highlight some of the most important issues in building performance simulation, covering the full building life cycle and a wide range of modeling scales. In conclusion, the formulation and discussion of each challenge aims to provide insights into the state-of-the-art and future research opportunities for each topic, and to inspire new questions from young researchers in this field.« less

Method for Evaluating Energy Use of Dishwashers, Clothes Washers, and Clothes Dryers: Preprint

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eastment, M.; Hendron, R.

Building America teams are researching opportunities to improve energy efficiency for some of the more challenging end-uses, such as lighting (both fixed and occupant-provided), appliances (clothes washer, dishwasher, clothes dryer, refrigerator, and range), and miscellaneous electric loads, which are all heavily dependent on occupant behavior and product choices. These end-uses have grown to be a much more significant fraction of total household energy use (as much as 50% for very efficient homes) as energy efficient homes have become more commonplace through programs such as ENERGY STAR and Building America. As modern appliances become more sophisticated the residential energy analyst ismore » faced with a daunting task in trying to calculate the energy savings of high efficiency appliances. Unfortunately, most whole-building simulation tools do not allow the input of detailed appliance specifications. Using DOE test procedures the method outlined in this paper presents a reasonable way to generate inputs for whole-building energy-simulation tools. The information necessary to generate these inputs is available on Energy-Guide labels, the ENERGY-STAR website, California Energy Commission's Appliance website and manufacturer's literature. Building America has developed a standard method for analyzing the effect of high efficiency appliances on whole-building energy consumption when compared to the Building America's Research Benchmark building.« less

Energy consumption program: A computer model simulating energy loads in buildings

NASA Technical Reports Server (NTRS)

Stoller, F. W.; Lansing, F. L.; Chai, V. W.; Higgins, S.

1978-01-01

The JPL energy consumption computer program developed as a useful tool in the on-going building modification studies in the DSN energy conservation project is described. The program simulates building heating and cooling loads and computes thermal and electric energy consumption and cost. The accuracy of computations are not sacrificed, however, since the results lie within + or - 10 percent margin compared to those read from energy meters. The program is carefully structured to reduce both user's time and running cost by asking minimum information from the user and reducing many internal time-consuming computational loops. Many unique features were added to handle two-level electronics control rooms not found in any other program.

Assigning crystallographic electron densities with free energy calculations—The case of the fluoride channel Fluc

PubMed Central

2018-01-01

Approximately 90% of the structures in the Protein Data Bank (PDB) were obtained by X-ray crystallography or electron microscopy. Whereas the overall quality of structure is considered high, thanks to a wide range of tools for structure validation, uncertainties may arise from density maps of small molecules, such as organic ligands, ions or water, which are non-covalently bound to the biomolecules. Even with some experience and chemical intuition, the assignment of such disconnected electron densities is often far from obvious. In this study, we suggest the use of molecular dynamics (MD) simulations and free energy calculations, which are well-established computational methods, to aid in the assignment of ambiguous disconnected electron densities. Specifically, estimates of (i) relative binding affinities, for instance between an ion and water, (ii) absolute binding free energies, i.e., free energies for transferring a solute from bulk solvent to a binding site, and (iii) stability assessments during equilibrium simulations may reveal the most plausible assignments. We illustrate this strategy using the crystal structure of the fluoride specific channel (Fluc), which contains five disconnected electron densities previously interpreted as four fluoride and one sodium ion. The simulations support the assignment of the sodium ion. In contrast, calculations of relative and absolute binding free energies as well as stability assessments during free MD simulations suggest that four of the densities represent water molecules instead of fluoride. The assignment of water is compatible with the loss of these densities in the non-conductive F82I/F85I mutant of Fluc. We critically discuss the role of the ion force fields for the calculations presented here. Overall, these findings indicate that MD simulations and free energy calculations are helpful tools for modeling water and ions into crystallographic density maps. PMID:29771936

Numerical modelling of orthogonal cutting: application to woodworking with a bench plane.

PubMed

Nairn, John A

2016-06-06

A numerical model for orthogonal cutting using the material point method was applied to woodcutting using a bench plane. The cutting process was modelled by accounting for surface energy associated with wood fracture toughness for crack growth parallel to the grain. By using damping to deal with dynamic crack propagation and modelling all contact between wood and the plane, simulations could initiate chip formation and proceed into steady-state chip propagation including chip curling. Once steady-state conditions were achieved, the cutting forces became constant and could be determined as a function of various simulation variables. The modelling details included a cutting tool, the tool's rake and grinding angles, a chip breaker, a base plate and a mouth opening between the base plate and the tool. The wood was modelled as an anisotropic elastic-plastic material. The simulations were verified by comparison to an analytical model and then used to conduct virtual experiments on wood planing. The virtual experiments showed interactions between depth of cut, chip breaker location and mouth opening. Additional simulations investigated the role of tool grinding angle, tool sharpness and friction.

A comparison of renewable energy technologies using two simulation softwares: HOMER and RETScreen

NASA Astrophysics Data System (ADS)

Ramli, Mohd Sufian; Wahid, Siti Sufiah Abd; Hassan, Khairul Kamarudin

2017-08-01

This paper concerns on modelling renewable energy technologies including PV standalone system (PVSS) and wind standalone system (WSS) as well as PV-wind hybrid system (PVWHS). To evaluate the performance of all power system configurations in term of economic analysis and optimization, simulation tools called HOMER and RETScreen are used in this paper. HOMER energy modeling software is a powerful tool for designing and analyzing hybrid power systems, which contains a mix of conventional generators, wind turbines, solar photovoltaic's, hydropower, batteries, and other inputs. RETScreen uses a Microsoft Excel-based spreadsheet model that consists of a set of workbooks which calculates the annual average energy flows with adjustment factors to account for temporal effects such as solar-load coincidence. Sizes of equipments are calculated and inserted as inputs to HOMER and RETScreen. The result obtained are analyzed and discussed. The cost per kWh to generate electricity using the PVSS system to supply the average demand of 8.4 kWh/day ranges between RM 1.953/kWh to RM 3.872/kWh. It has been found that the PVSS gives the lowest cost of energy compared to the other proposed two technologies that have been simulated by using HOMER and RETScreen.

Real-time simulator for designing electron dual scattering foil systems.

PubMed

Carver, Robert L; Hogstrom, Kenneth R; Price, Michael J; LeBlanc, Justin D; Pitcher, Garrett M

2014-11-08

The purpose of this work was to develop a user friendly, accurate, real-time com- puter simulator to facilitate the design of dual foil scattering systems for electron beams on radiotherapy accelerators. The simulator allows for a relatively quick, initial design that can be refined and verified with subsequent Monte Carlo (MC) calculations and measurements. The simulator also is a powerful educational tool. The simulator consists of an analytical algorithm for calculating electron fluence and X-ray dose and a graphical user interface (GUI) C++ program. The algorithm predicts electron fluence using Fermi-Eyges multiple Coulomb scattering theory with the reduced Gaussian formalism for scattering powers. The simulator also estimates central-axis and off-axis X-ray dose arising from the dual foil system. Once the geometry of the accelerator is specified, the simulator allows the user to continuously vary primary scattering foil material and thickness, secondary scat- tering foil material and Gaussian shape (thickness and sigma), and beam energy. The off-axis electron relative fluence or total dose profile and central-axis X-ray dose contamination are computed and displayed in real time. The simulator was validated by comparison of off-axis electron relative fluence and X-ray percent dose profiles with those calculated using EGSnrc MC. Over the energy range 7-20 MeV, using present foils on an Elekta radiotherapy accelerator, the simulator was able to reproduce MC profiles to within 2% out to 20 cm from the central axis. The central-axis X-ray percent dose predictions matched measured data to within 0.5%. The calculation time was approximately 100 ms using a single Intel 2.93 GHz processor, which allows for real-time variation of foil geometrical parameters using slider bars. This work demonstrates how the user-friendly GUI and real-time nature of the simulator make it an effective educational tool for gaining a better understanding of the effects that various system parameters have on a relative dose profile. This work also demonstrates a method for using the simulator as a design tool for creating custom dual scattering foil systems in the clinical range of beam energies (6-20 MeV). 

How to Run FAST Simulations.

PubMed

Zimmerman, M I; Bowman, G R

2016-01-01

Molecular dynamics (MD) simulations are a powerful tool for understanding enzymes' structures and functions with full atomistic detail. These physics-based simulations model the dynamics of a protein in solution and store snapshots of its atomic coordinates at discrete time intervals. Analysis of the snapshots from these trajectories provides thermodynamic and kinetic properties such as conformational free energies, binding free energies, and transition times. Unfortunately, simulating biologically relevant timescales with brute force MD simulations requires enormous computing resources. In this chapter we detail a goal-oriented sampling algorithm, called fluctuation amplification of specific traits, that quickly generates pertinent thermodynamic and kinetic information by using an iterative series of short MD simulations to explore the vast depths of conformational space. © 2016 Elsevier Inc. All rights reserved.

Methodology to Assess No Touch Audit Software Using Simulated Building Utility Data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cheung, Howard; Braun, James E.; Langner, M. Rois

This report describes a methodology developed for assessing the performance of no touch building audit tools and presents results for an available tool. Building audits are conducted in many commercial buildings to reduce building energy costs and improve building operation. Because the audits typically require significant input obtained by building engineers, they are usually only affordable for larger commercial building owners. In an effort to help small building and business owners gain the benefits of an audit at a lower cost, no touch building audit tools have been developed to remotely analyze a building's energy consumption.

Simulations of neutron transport at low energy: a comparison between GEANT and MCNP.

PubMed

Colonna, N; Altieri, S

2002-06-01

The use of the simulation tool GEANT for neutron transport at energies below 20 MeV is discussed, in particular with regard to shielding and dose calculations. The reliability of the GEANT/MICAP package for neutron transport in a wide energy range has been verified by comparing the results of simulations performed with this package in a wide energy range with the prediction of MCNP-4B, a code commonly used for neutron transport at low energy. A reasonable agreement between the results of the two codes is found for the neutron flux through a slab of material (iron and ordinary concrete), as well as for the dose released in soft tissue by neutrons. These results justify the use of the GEANT/MICAP code for neutron transport in a wide range of applications, including health physics problems.

A Web-Based Simulation Tool on The Performance of Different Roofing Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Joe; New, Joshua Ryan; Miller, William A

The Roof Savings Calculator (www.roofcalc.com) provides the general public with a web-based program for calculating the energy savings of different roofing and attic systems on four different building types (residential, office, retail, and warehouse) in 239 US TMY2 locations. The core simulation engine of the RSC is doe2attic, which couples the AtticSim program developed by Oak Ridge National Laboratory with the DOE-2.1E program originally developed by Lawrence Berkeley National Laboratory a widely used whole-building simulation program since the 1980 s. Although simulating heat flows through the roof may seem to be an easy task, simulating the net effect of roofingmore » strategies on building heating and cooling energy use can be quite challenging. Few simulation programs can reliably capture dynamics including an attic or plenum with large day-night temperature swings, high ventilation rates, significant radiant exchange between the roof and the attic floor and thermal interactions when there are ducts in the attic, as is typical in North American buildings. The doe2attic program has been tested against detailed measurements gathered in two residential buildings in Fresno, California from cooling energy use to air and surface temperatures, and heat fluxes of the roof and attic floor. The focus of this paper is on the doe2attic simulation tool, but the user interface of the RSC will also be briefly described.« less

GEANT4 and Secondary Particle Production

NASA Technical Reports Server (NTRS)

Patterson, Jeff

2004-01-01

GEANT 4 is a Monte Carlo tool set developed by the High Energy Physics Community (CERN, SLAC, etc) to perform simulations of complex particle detectors. GEANT4 is the ideal tool to study radiation transport and should be applied to space environments and the complex geometries of modern day spacecraft.

Advanced computational simulations of water waves interacting with wave energy converters

NASA Astrophysics Data System (ADS)

Pathak, Ashish; Freniere, Cole; Raessi, Mehdi

2017-03-01

Wave energy converter (WEC) devices harness the renewable ocean wave energy and convert it into useful forms of energy, e.g. mechanical or electrical. This paper presents an advanced 3D computational framework to study the interaction between water waves and WEC devices. The computational tool solves the full Navier-Stokes equations and considers all important effects impacting the device performance. To enable large-scale simulations in fast turnaround times, the computational solver was developed in an MPI parallel framework. A fast multigrid preconditioned solver is introduced to solve the computationally expensive pressure Poisson equation. The computational solver was applied to two surface-piercing WEC geometries: bottom-hinged cylinder and flap. Their numerically simulated response was validated against experimental data. Additional simulations were conducted to investigate the applicability of Froude scaling in predicting full-scale WEC response from the model experiments.

Method and Process for the Creation of Modeling and Simulation Tools for Human Crowd Behavior

DTIC Science & Technology

2014-07-23

Support• Program Executive Office Ground Combat Systems • Program Executive Office Soldier TACOM LCMC MG Michael J. Terry Assigned/Direct Support...environmental technologies and explosive ordnance disposal Fire Control: Battlefield digitization; embedded system software; aero ballistics and...MRAD – Handheld stand-off NLW operated by Control Force • Simulated Projectile Weapon • Simulated Handheld Directed Energy NLW ( VDE ) – Simulated

Software Comparison for Renewable Energy Deployment in a Distribution Network

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, David Wenzhong; Muljadi, Eduard; Tian, Tian

The main objective of this report is to evaluate different software options for performing robust distributed generation (DG) power system modeling. The features and capabilities of four simulation tools, OpenDSS, GridLAB-D, CYMDIST, and PowerWorld Simulator, are compared to analyze their effectiveness in analyzing distribution networks with DG. OpenDSS and GridLAB-D, two open source software, have the capability to simulate networks with fluctuating data values. These packages allow the running of a simulation each time instant by iterating only the main script file. CYMDIST, a commercial software, allows for time-series simulation to study variations on network controls. PowerWorld Simulator, another commercialmore » tool, has a batch mode simulation function through the 'Time Step Simulation' tool, which obtains solutions for a list of specified time points. PowerWorld Simulator is intended for analysis of transmission-level systems, while the other three are designed for distribution systems. CYMDIST and PowerWorld Simulator feature easy-to-use graphical user interfaces (GUIs). OpenDSS and GridLAB-D, on the other hand, are based on command-line programs, which increase the time necessary to become familiar with the software packages.« less

Luigi Gentile Polese | NREL

Science.gov Websites

software development of next-generation whole-building energy modeling, analysis, and simulation tools technical positions in networking protocol specifications, call control software, and requirements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dias, M F; Department of Radiation Oncology, Francis H. Burr Proton Therapy Center Massachusetts General Hospital; Seco, J

Purpose: Research in carbon imaging has been growing over the past years, as a way to increase treatment accuracy and patient positioning in carbon therapy. The purpose of this tool is to allow a fast and flexible way to generate CDRR data without the need to use Monte Carlo (MC) simulations. It can also be used to predict future clinically measured data. Methods: A python interface has been developed, which uses information from CT or 4DCT and thetreatment calibration curve to compute the Water Equivalent Path Length (WEPL) of carbon ions. A GPU based ray tracing algorithm computes the WEPLmore » of each individual carbon traveling through the CT voxels. A multiple peak detection method to estimate high contrast margin positioning has been implemented (described elsewhere). MC simulations have been used to simulate carbons depth dose curves in order to simulate the response of a range detector. Results: The tool allows the upload of CT or 4DCT images. The user has the possibility to selectphase/slice of interested as well as position, angle…). The WEPL is represented as a range detector which can be used to assess range dilution and multiple peak detection effects. The tool also provides knowledge of the minimum energy that should be considered for imaging purposes. The multiple peak detection method has been used in a lung tumor case, showing an accuracy of 1mm in determine the exact interface position. Conclusion: The tool offers an easy and fast way to simulate carbon imaging data. It can be used for educational and for clinical purposes, allowing the user to test beam energies and angles before real acquisition. An analysis add-on is being developed, where the used will have the opportunity to select different reconstruction methods and detector types (range or energy). Fundacao para a Ciencia e a Tecnologia (FCT), PhD Grant number SFRH/BD/85749/2012.« less

High-Performance First-Principles Molecular Dynamics for Predictive Theory and Modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gygi, Francois; Galli, Giulia; Schwegler, Eric

This project focused on developing high-performance software tools for First-Principles Molecular Dynamics (FPMD) simulations, and applying them in investigations of materials relevant to energy conversion processes. FPMD is an atomistic simulation method that combines a quantum-mechanical description of electronic structure with the statistical description provided by molecular dynamics (MD) simulations. This reliance on fundamental principles allows FPMD simulations to provide a consistent description of structural, dynamical and electronic properties of a material. This is particularly useful in systems for which reliable empirical models are lacking. FPMD simulations are increasingly used as a predictive tool for applications such as batteries, solarmore » energy conversion, light-emitting devices, electro-chemical energy conversion devices and other materials. During the course of the project, several new features were developed and added to the open-source Qbox FPMD code. The code was further optimized for scalable operation of large-scale, Leadership-Class DOE computers. When combined with Many-Body Perturbation Theory (MBPT) calculations, this infrastructure was used to investigate structural and electronic properties of liquid water, ice, aqueous solutions, nanoparticles and solid-liquid interfaces. Computing both ionic trajectories and electronic structure in a consistent manner enabled the simulation of several spectroscopic properties, such as Raman spectra, infrared spectra, and sum-frequency generation spectra. The accuracy of the approximations used allowed for direct comparisons of results with experimental data such as optical spectra, X-ray and neutron diffraction spectra. The software infrastructure developed in this project, as applied to various investigations of solids, liquids and interfaces, demonstrates that FPMD simulations can provide a detailed, atomic-scale picture of structural, vibrational and electronic properties of complex systems relevant to energy conversion devices.« less

Post Occupancy energy evaluation of Ronald Tutor Hall using eQUEST; Computer based simulation of existing building and comparison of data

NASA Astrophysics Data System (ADS)

Dulom, Duyum

Buildings account for about 40 percent of total U.S. energy consumption. It is therefore important to shift our focus on important measures that can be taken to make buildings more energy efficient. With the rise in number of buildings day by day and the dwindling resources, retrofitting buildings is the key to an energy efficiency future. Post occupancy evaluation (POE) is an important tool and is ideal for the retrofitting process. POE would help to identify the problem areas in the building and enable researchers and designers to come up with solutions addressing the inefficient energy usage as well as the overall wellbeing of the users of the building. The post occupancy energy evaluation of Ronald Tutor Hall (RTH) located at the University of Southern California is one small step in that direction. RTH was chosen to study because; (a) relatively easy access to the building data (b) it was built in compliance with Title 24 2001 and (c) it was old enough to have post occupancy data. The energy modeling tool eQuest was used to simulate the RTH building using the background information of the building such as internal thermal comfort profile, occupancy profile, building envelope profile, internal heat gain profile, etc. The simulation results from eQuest were then compared with the actual building recorded data to verify that our simulated model was behaving similar to the actual building. Once we were able to make the simulated model behave like the actual building, changes were made to the model such as installation of occupancy sensor in the classroom & laboratories, changing the thermostat set points and introducing solar shade on northwest and southwest facade. The combined savings of the proposed interventions resulted in a 6% savings in the overall usage of energy.

Energy Signal Tool for Decision Support in Building Energy Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Henze, G. P.; Pavlak, G. S.; Florita, A. R.

2014-12-01

A prototype energy signal tool is demonstrated for operational whole-building and system-level energy use evaluation. The purpose of the tool is to give a summary of building energy use which allows a building operator to quickly distinguish normal and abnormal energy use. Toward that end, energy use status is displayed as a traffic light, which is a visual metaphor for energy use that is either substantially different from expected (red and yellow lights) or approximately the same as expected (green light). Which light to display for a given energy end use is determined by comparing expected to actual energy use.more » As expected, energy use is necessarily uncertain; we cannot choose the appropriate light with certainty. Instead, the energy signal tool chooses the light by minimizing the expected cost of displaying the wrong light. The expected energy use is represented by a probability distribution. Energy use is modeled by a low-order lumped parameter model. Uncertainty in energy use is quantified by a Monte Carlo exploration of the influence of model parameters on energy use. Distributions over model parameters are updated over time via Bayes' theorem. The simulation study was devised to assess whole-building energy signal accuracy in the presence of uncertainty and faults at the submetered level, which may lead to tradeoffs at the whole-building level that are not detectable without submetering.« less

Simulation tools for analyzer-based x-ray phase contrast imaging system with a conventional x-ray source

NASA Astrophysics Data System (ADS)

Caudevilla, Oriol; Zhou, Wei; Stoupin, Stanislav; Verman, Boris; Brankov, J. G.

2016-09-01

Analyzer-based X-ray phase contrast imaging (ABI) belongs to a broader family of phase-contrast (PC) X-ray imaging modalities. Unlike the conventional X-ray radiography, which measures only X-ray absorption, in PC imaging one can also measures the X-rays deflection induced by the object refractive properties. It has been shown that refraction imaging provides better contrast when imaging the soft tissue, which is of great interest in medical imaging applications. In this paper, we introduce a simulation tool specifically designed to simulate the analyzer-based X-ray phase contrast imaging system with a conventional polychromatic X-ray source. By utilizing ray tracing and basic physical principles of diffraction theory our simulation tool can predicting the X-ray beam profile shape, the energy content, the total throughput (photon count) at the detector. In addition we can evaluate imaging system point-spread function for various system configurations.

Effects of 3D Virtual Simulators in the Introductory Wind Energy Course: A Tool for Teaching Engineering Concepts

DOE Office of Scientific and Technical Information (OSTI.GOV)

Do, Phuong T.; Moreland, John R.; Delgado, Catherine

Our research provides an innovative solution for optimizing learning effectiveness and improving postsecondary education through the development of virtual simulators that can be easily used and integrated into existing wind energy curriculum. Two 3D virtual simulators are developed in our laboratory for use in an immersive 3D virtual reality (VR) system or for 3D display on a 2D screen. Our goal is to apply these prototypical simulators to train postsecondary students and professionals in wind energy education; and to offer experiential learning opportunities in 3D modeling, simulation, and visualization. The issue of transferring learned concepts to practical applications is amore » widespread problem in postsecondary education. Related to this issue is a critical demand to educate and train a generation of professionals for the wind energy industry. With initiatives such as the U.S. Department of Energy's “20% Wind Energy by 2030” outlining an exponential increase of wind energy capacity over the coming years, revolutionary educational reform is needed to meet the demand for education in the field of wind energy. These developments and implementation of Virtual Simulators and accompanying curriculum will propel national reforms, meeting the needs of the wind energy industrial movement and addressing broader educational issues that affect a number of disciplines.« less

Effects of 3D Virtual Simulators in the Introductory Wind Energy Course: A Tool for Teaching Engineering Concepts

DOE PAGES

Do, Phuong T.; Moreland, John R.; Delgado, Catherine; ...

2013-01-01

Our research provides an innovative solution for optimizing learning effectiveness and improving postsecondary education through the development of virtual simulators that can be easily used and integrated into existing wind energy curriculum. Two 3D virtual simulators are developed in our laboratory for use in an immersive 3D virtual reality (VR) system or for 3D display on a 2D screen. Our goal is to apply these prototypical simulators to train postsecondary students and professionals in wind energy education; and to offer experiential learning opportunities in 3D modeling, simulation, and visualization. The issue of transferring learned concepts to practical applications is amore » widespread problem in postsecondary education. Related to this issue is a critical demand to educate and train a generation of professionals for the wind energy industry. With initiatives such as the U.S. Department of Energy's “20% Wind Energy by 2030” outlining an exponential increase of wind energy capacity over the coming years, revolutionary educational reform is needed to meet the demand for education in the field of wind energy. These developments and implementation of Virtual Simulators and accompanying curriculum will propel national reforms, meeting the needs of the wind energy industrial movement and addressing broader educational issues that affect a number of disciplines.« less

Medical simulation: a tool for recognition of and response to risk.

PubMed

Ruddy, Richard M; Patterson, Mary Deffner

2008-11-01

The use of simulation and team training has become an excellent tool to reduce errors in high-risk industry such as the commercial airlines and in the nuclear energy field. The health care industry has begun to use similar tools to improve the outcome of high-risk areas where events are relatively rare but where practice with a tactical team can significantly reduce the chance of bad outcome. There are two parts to this review: first, we review the rationale of why simulation is a key element in improving our error rate, and second, we describe specific tools that have great use at the clinical bedside for improving the care of patients. These cross different (i.e. medical and surgical) specialties and practices within specialties in the health care setting. Tools described will include the pinch, brief/debriefing, read-backs, call-outs, dynamic skepticism, assertive statements, two-challenge rules, checklists and step back (hold points). Examples will assist the clinician in practical daily use to improve their bedside care of children.

M.A.E.G.U.S.: Measuring alternate energy generation via unity simulation

NASA Astrophysics Data System (ADS)

Nataraja, Kavin Muhilan

This paper presents the MAEGUS serious game and a study to determine its efficacy as a pedagogical tool. The MAEGUS serious game teaches sustainable energy concepts through gameplay simulating wind turbines and solar arrays. Players take the role of an energy manager for a city and use realistic data and information visualizations to learn the physical factors of wind and solar energy generation. The MAEGUS serious game study compares game assisted learning to a more traditional teaching method such as reading material in a crossover study, the results of which can inform future serious game development for educational purposes.

Instrumental resolution of the chopper spectrometer 4SEASONS evaluated by Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Kajimoto, Ryoichi; Sato, Kentaro; Inamura, Yasuhiro; Fujita, Masaki

2018-05-01

We performed simulations of the resolution function of the 4SEASONS spectrometer at J-PARC by using the Monte Carlo simulation package McStas. The simulations showed reasonably good agreement with analytical calculations of energy and momentum resolutions by using a simplified description. We implemented new functionalities in Utsusemi, the standard data analysis tool used in 4SEASONS, to enable visualization of the simulated resolution function and predict its shape for specific experimental configurations.

Reducing EnergyPlus Run Time For Code Compliance Tools

DOE Office of Scientific and Technical Information (OSTI.GOV)

Athalye, Rahul A.; Gowri, Krishnan; Schultz, Robert W.

2014-09-12

Integration of the EnergyPlus ™ simulation engine into performance-based code compliance software raises a concern about simulation run time, which impacts timely feedback of compliance results to the user. EnergyPlus annual simulations for proposed and code baseline building models, and mechanical equipment sizing result in simulation run times beyond acceptable limits. This paper presents a study that compares the results of a shortened simulation time period using 4 weeks of hourly weather data (one per quarter), to an annual simulation using full 52 weeks of hourly weather data. Three representative building types based on DOE Prototype Building Models and threemore » climate zones were used for determining the validity of using a shortened simulation run period. Further sensitivity analysis and run time comparisons were made to evaluate the robustness and run time savings of using this approach. The results of this analysis show that the shortened simulation run period provides compliance index calculations within 1% of those predicted using annual simulation results, and typically saves about 75% of simulation run time.« less

Two-Dimensional Neutronic and Fuel Cycle Analysis of the Transatomic Power Molten Salt Reactor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Betzler, Benjamin R.; Powers, Jeffrey J.; Worrall, Andrew

2017-01-15

This status report presents the results from the first phase of the collaboration between Transatomic Power Corporation (TAP) and Oak Ridge National Laboratory (ORNL) to provide neutronic and fuel cycle analysis of the TAP core design through the Department of Energy Gateway for Accelerated Innovation in Nuclear, Nuclear Energy Voucher program. The TAP design is a molten salt reactor using movable moderator rods to shift the neutron spectrum in the core from mostly epithermal at beginning of life to thermal at end of life. Additional developments in the ChemTriton modeling and simulation tool provide the critical moderator-to-fuel ratio searches andmore » time-dependent parameters necessary to simulate the continuously changing physics in this complex system. Results from simulations with these tools show agreement with TAP-calculated performance metrics for core lifetime, discharge burnup, and salt volume fraction, verifying the viability of reducing actinide waste production with this design. Additional analyses of time step sizes, mass feed rates and enrichments, and isotopic removals provide additional information to make informed design decisions. This work further demonstrates capabilities of ORNL modeling and simulation tools for analysis of molten salt reactor designs and strongly positions this effort for the upcoming three-dimensional core analysis.« less

Ten questions concerning occupant behavior in buildings: The big picture

DOE PAGES

Hong, Tianzhen; Yan, Da; D'Oca, Simona; ...

2016-12-27

Occupant behavior has significant impacts on building energy performance and occupant comfort. However, occupant behavior is not well understood and is often oversimplified in the building life cycle, due to its stochastic, diverse, complex, and interdisciplinary nature. The use of simplified methods or tools to quantify the impacts of occupant behavior in building performance simulations significantly contributes to performance gaps between simulated models and actual building energy consumption. Therefore, it is crucial to understand occupant behavior in a comprehensive way, integrating qualitative approaches and data- and model-driven quantitative approaches, and employing appropriate tools to guide the design and operation ofmore » low-energy residential and commercial buildings that integrate technological and human dimensions. This paper presents ten questions, highlighting some of the most important issues regarding concepts, applications, and methodologies in occupant behavior research. The proposed questions and answers aim to provide insights into occupant behavior for current and future researchers, designers, and policy makers, and most importantly, to inspire innovative research and applications to increase energy efficiency and reduce energy use in buildings.« less

Using Delft3D to Simulate Current Energy Conversion

NASA Astrophysics Data System (ADS)

James, S. C.; Chartrand, C.; Roberts, J.

2015-12-01

As public concern with renewable energy increases, current energy conversion (CEC) technology is being developed to optimize energy output and minimize environmental impact. CEC turbines generate energy from tidal and current systems and create wakes that interact with turbines located downstream of a device. The placement of devices can greatly influence power generation and structural reliability. CECs can also alter the ecosystem process surrounding the turbines, such as flow regimes, sediment dynamics, and water quality. Software is needed to investigate specific CEC sites to simulate power generation and hydrodynamic responses of a flow through a CEC turbine array. This work validates Delft3D against several flume experiments by simulating the power generation and hydrodynamic response of flow through a turbine or actuator disc(s). Model parameters are then calibrated against these data sets to reproduce momentum removal and wake recovery data with 3-D flow simulations. Simulated wake profiles and turbulence intensities compare favorably to the experimental data and demonstrate the utility and accuracy of a fast-running tool for future siting and analysis of CEC arrays in complex domains.

Evaluation and utilization of beam simulation codes for the SNS ion source and low energy beam transport developmenta)

NASA Astrophysics Data System (ADS)

Han, B. X.; Welton, R. F.; Stockli, M. P.; Luciano, N. P.; Carmichael, J. R.

2008-02-01

Beam simulation codes PBGUNS, SIMION, and LORENTZ-3D were evaluated by modeling the well-diagnosed SNS base line ion source and low energy beam transport (LEBT) system. Then, an investigation was conducted using these codes to assist our ion source and LEBT development effort which is directed at meeting the SNS operational and also the power-upgrade project goals. A high-efficiency H- extraction system as well as magnetic and electrostatic LEBT configurations capable of transporting up to 100mA is studied using these simulation tools.

Development of a Trip Energy Estimation Model Using Real-World Global Positioning System Driving Data: Preprint

DOE Office of Scientific and Technical Information (OSTI.GOV)

Holden, Jacob; Wood, Eric W; Zhu, Lei

A data-driven technique for estimation of energy requirements for a proposed vehicle trip has been developed. Based on over 700,000 miles of driving data, the technique has been applied to generate a model that estimates trip energy requirements. The model uses a novel binning approach to categorize driving by road type, traffic conditions, and driving profile. The trip-level energy estimations can easily be aggregated to any higher-level transportation system network desired. The model has been tested and validated on the Austin, Texas, data set used to build this model. Ground-truth energy consumption for the data set was obtained from Futuremore » Automotive Systems Technology Simulator (FASTSim) vehicle simulation results. The energy estimation model has demonstrated 12.1 percent normalized total absolute error. The energy estimation from the model can be used to inform control strategies in routing tools, such as change in departure time, alternate routing, and alternate destinations, to reduce energy consumption. The model can also be used to determine more accurate energy consumption of regional or national transportation networks if trip origin and destinations are known. Additionally, this method allows the estimation tool to be tuned to a specific driver or vehicle type.« less

A Coupled Multiphysics Approach for Simulating Induced Seismicity, Ground Acceleration and Structural Damage

NASA Astrophysics Data System (ADS)

Podgorney, Robert; Coleman, Justin; Wilkins, Amdrew; Huang, Hai; Veeraraghavan, Swetha; Xia, Yidong; Permann, Cody

2017-04-01

Numerical modeling has played an important role in understanding the behavior of coupled subsurface thermal-hydro-mechanical (THM) processes associated with a number of energy and environmental applications since as early as the 1970s. While the ability to rigorously describe all key tightly coupled controlling physics still remains a challenge, there have been significant advances in recent decades. These advances are related primarily to the exponential growth of computational power, the development of more accurate equations of state, improvements in the ability to represent heterogeneity and reservoir geometry, and more robust nonlinear solution schemes. The work described in this paper documents the development and linkage of several fully-coupled and fully-implicit modeling tools. These tools simulate: (1) the dynamics of fluid flow, heat transport, and quasi-static rock mechanics; (2) seismic wave propagation from the sources of energy release through heterogeneous material; and (3) the soil-structural damage resulting from ground acceleration. These tools are developed in Idaho National Laboratory's parallel Multiphysics Object Oriented Simulation Environment, and are integrated together using a global implicit approach. The governing equations are presented, the numerical approach for simultaneously solving and coupling the three coupling physics tools is discussed, and the data input and output methodology is outlined. An example is presented to demonstrate the capabilities of the coupled multiphysics approach. The example involves simulating a system conceptually similar to the geothermal development in Basel Switzerland, and the resultant induced seismicity, ground motion and structural damage is predicted.

Inclusion of Structural Flexibility in Design Load Analysis for Wave Energy Converters: Preprint

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Yi; Yu, Yi-Hsiang; van Rij, Jennifer A

2017-08-14

Hydroelastic interactions, caused by ocean wave loading on wave energy devices with deformable structures, are studied in the time domain. A midfidelity, hybrid modeling approach of rigid-body and flexible-body dynamics is developed and implemented in an open-source simulation tool for wave energy converters (WEC-Sim) to simulate the dynamic responses of wave energy converter component structural deformations under wave loading. A generalized coordinate system, including degrees of freedom associated with rigid bodies, structural modes, and constraints connecting multiple bodies, is utilized. A simplified method of calculating stress loads and sectional bending moments is implemented, with the purpose of sizing and designingmore » wave energy converters. Results calculated using the method presented are verified with those of high-fidelity fluid-structure interaction simulations, as well as low-fidelity, frequency-domain, boundary element method analysis.« less

Triple Value System Dynamics Modeling to Help Stakeholders Engage with Food-Energy-Water Problems

EPA Science Inventory

Triple Value (3V) Community scoping projects and Triple Value Simulation (3VS) models help decision makers and stakeholders apply systems-analysis methodology to complex problems related to food production, water quality, and energy use. 3VS models are decision support tools that...

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peterson, John Russell

This grant funded the development and dissemination of the Photon Simulator (PhoSim) for the purpose of studying dark energy at high precision with the upcoming Large Synoptic Survey Telescope (LSST) astronomical survey. The work was in collaboration with the LSST Dark Energy Science Collaboration (DESC). Several detailed physics improvements were made in the optics, atmosphere, and sensor, a number of validation studies were performed, and a significant number of usability features were implemented. Future work in DESC will use PhoSim as the image simulation tool for data challenges used by the analysis groups.

Evaluation of a rotary tablet press simulator as a tool for the characterization of compaction properties of pharmaceutical products.

PubMed

Michaut, F; Busignies, V; Fouquereau, C; de Barochez, B Huet; Leclerc, B; Tchoreloff, P

2010-06-01

The Stylcam 100R, a rotary press simulator, was designed to simulate speed profiles of rotary tablet presses. Such a simulator was qualified by numerous laboratories and, actually, its ability to be used for studying the behaviour of powders under pressure should be examined. Then, the purpose of this work was to investigate the performances of the Stylcam 100R for characterizing the compaction behaviour and the tabletting properties of pharmaceutical powders. The compressibility of three pharmaceutical excipients (microcrystalline cellulose, dicalcium phosphate dihydrate and alpha-lactose monohydrate) was studied. Four compression speeds were used on the compaction simulator. Force-displacement cycles were associated with two energy parameters, the specific total energy (Es(tot)) and the specific expansion energy (Es(exp)). The mean yield pressure was calculated from Heckel's plots obtained with the in-die method. The diametral tensile strength of compacts was measured in order to evaluate mechanical properties. To evaluate the accuracy of all these parameters, a comparative study was carried out on an eccentric instrumented press. The values of energy parameters and tensile strengths of tablets are close between the eccentric press and the compaction simulator, whatever the compression speed on the latter. The mean yield pressure values obtained using the two presses are different. Finally, the Stylcam 100R seems to be a good tool for characterising tabletting properties of powders, except for the Heckel's model probably due to an unadapted equation of deformation and a lack of accuracy of the displacement transducers. Future improvements should allow correcting these two points. (c) 2009 Wiley-Liss, Inc. and the American Pharmacists Association

NREL Partners with California's Santa Clara Valley Transportation Authority

Science.gov Websites

Automotive Systems Technology Simulator (FASTSim) - a high-level simulation tool for estimating the impact of , manager of the Transportation Systems Group in NREL's Transportation and Hydrogen Systems Center. " ;NREL will provide modeling and analytics on the potential scope of energy services associated with VGI

MASTODON: A geosciences simulation tool built using the open-source framework MOOSE

NASA Astrophysics Data System (ADS)

Slaughter, A.

2017-12-01

The Department of Energy (DOE) is currently investing millions of dollars annually into various modeling and simulation tools for all aspects of nuclear energy. An important part of this effort includes developing applications based on the open-source Multiphysics Object Oriented Simulation Environment (MOOSE; mooseframework.org) from Idaho National Laboratory (INL).Thanks to the efforts of the DOE and outside collaborators, MOOSE currently contains a large set of physics modules, including phase field, level set, heat conduction, tensor mechanics, Navier-Stokes, fracture (extended finite-element method), and porous media, among others. The tensor mechanics and contact modules, in particular, are well suited for nonlinear geosciences problems. Multi-hazard Analysis for STOchastic time-DOmaiN phenomena (MASTODON; https://seismic-research.inl.gov/SitePages/Mastodon.aspx)--a MOOSE-based application--is capable of analyzing the response of 3D soil-structure systems to external hazards with current development focused on earthquakes. It is capable of simulating seismic events and can perform extensive "source-to-site" simulations including earthquake fault rupture, nonlinear wave propagation, and nonlinear soil-structure interaction analysis. MASTODON also includes a dynamic probabilistic risk assessment capability that enables analysts to not only perform deterministic analyses, but also easily perform probabilistic or stochastic simulations for the purpose of risk assessment. Although MASTODON has been developed for the nuclear industry, it can be used to assess the risk for any structure subjected to earthquakes.The geosciences community can learn from the nuclear industry and harness the enormous effort underway to build simulation tools that are open, modular, and share a common framework. In particular, MOOSE-based multiphysics solvers are inherently parallel, dimension agnostic, adaptive in time and space, fully coupled, and capable of interacting with other applications. The geosciences community could benefit from existing tools by enabling collaboration between researchers and practitioners throughout the world and advance the state-of-the-art in line with other scientific research efforts.

Solar Simulator

NASA Astrophysics Data System (ADS)

1981-01-01

Oriel Corporation's simulators have a high pressure xenon lamp whose reflected light is processed by an optical system to produce a uniform solar beam. Because of many different types of applications, the simulators must be adjustable to replicate many different areas of the solar radiation spectrum. Simulators are laboratory tools for such purposes as testing and calibrating solar cells, or other solar energy systems, testing dyes, paints and pigments, pharmaceuticals and cosmetic preparations, plant and animal studies, food and agriculture studies and oceanographic research.

MCNP6 simulation of radiographs generated from megaelectron volt X-rays for characterizing a computed tomography system

NASA Astrophysics Data System (ADS)

Dooraghi, Alex A.; Tringe, Joseph W.

2018-04-01

To evaluate conventional munition, we simulated an x-ray computed tomography (CT) system for generating radiographs from nominal x-ray energies of 6 or 9 megaelectron volts (MeV). CT simulations, informed by measured data, allow for optimization of both system design and acquisition techniques necessary to enhance image quality. MCNP6 radiographic simulation tools were used to model ideal detector responses (DR) that assume either (1) a detector response proportional to photon flux (N) or (2) a detector response proportional to energy flux (E). As scatter may become significant with MeV x-ray systems, simulations were performed with and without the inclusion of object scatter. Simulations were compared against measurements of a cylindrical munition component principally composed of HMX, tungsten and aluminum encased in carbon fiber. Simulations and measurements used a 6 MeV peak energy x-ray spectrum filtered with 3.175 mm of tantalum. A detector response proportional to energy which includes object scatter agrees to within 0.6 % of the measured line integral of the linear attenuation coefficient. Exclusion of scatter increases the difference between measurement and simulation to 5 %. A detector response proportional to photon flux agrees to within 20 % when object scatter is included in the simulation and 27 % when object scatter is excluded.

Modelling Electrical Energy Consumption in Automotive Paint Shop

NASA Astrophysics Data System (ADS)

Oktaviandri, Muchamad; Safiee, Aidil Shafiza Bin

2018-03-01

Industry players are seeking ways to reduce operational cost to sustain in a challenging economic trend. One key aspect is an energy cost reduction. However, implementing energy reduction strategy often struggle with obstructions, which slow down their realization and implementation. Discrete event simulation method is an approach actively discussed in current research trend to overcome such obstructions because of its flexibility and comprehensiveness. Meanwhile, in automotive industry, paint shop is considered the most energy consumer area which is reported consuming about 50%-70% of overall automotive plant consumption. Hence, this project aims at providing a tool to model and simulate energy consumption at paint shop area by conducting a case study at XYZ Company, one of the automotive companies located at Pekan, Pahang. The simulation model was developed using Tecnomatix Plant Simulation software version 13. From the simulation result, the model was accurately within ±5% for energy consumption and ±15% for maximum demand after validation with real system. Two different energy saving scenarios were tested. Scenario 1 was based on production scheduling approach under low demand situation which results energy saving up to 30% on the consumption. Meanwhile scenario 2 was based on substituting high power compressor with the lower power compressor. The results were energy consumption saving of approximately 1.42% and maximum demand reduction about 1.27%. This approach would help managers and engineers to justify worthiness of investment for implementing the reduction strategies.

The Development of Dispatcher Training Simulator in a Thermal Energy Generation System

NASA Astrophysics Data System (ADS)

Hakim, D. L.; Abdullah, A. G.; Mulyadi, Y.; Hasan, B.

2018-01-01

A dispatcher training simulator (DTS) is a real-time Human Machine Interface (HMI)-based control tool that is able to visualize industrial control system processes. The present study was aimed at developing a simulator tool for boilers in a thermal power station. The DTS prototype was designed using technical data of thermal power station boilers in Indonesia. It was then designed and implemented in Wonderware Intouch 10. The resulting simulator came with component drawing, animation, control display, alarm system, real-time trend, historical trend. This application used 26 tagnames and was equipped with a security system. The test showed that the principles of real-time control worked well. It is expected that this research could significantly contribute to the development of thermal power station, particularly in terms of its application as a training simulator for beginning dispatchers.

Development of a calculation method for estimating specific energy distribution in complex radiation fields.

PubMed

Sato, Tatsuhiko; Watanabe, Ritsuko; Niita, Koji

2006-01-01

Estimation of the specific energy distribution in a human body exposed to complex radiation fields is of great importance in the planning of long-term space missions and heavy ion cancer therapies. With the aim of developing a tool for this estimation, the specific energy distributions in liquid water around the tracks of several HZE particles with energies up to 100 GeV n(-1) were calculated by performing track structure simulation with the Monte Carlo technique. In the simulation, the targets were assumed to be spherical sites with diameters from 1 nm to 1 microm. An analytical function to reproduce the simulation results was developed in order to predict the distributions of all kinds of heavy ions over a wide energy range. The incorporation of this function into the Particle and Heavy Ion Transport code System (PHITS) enables us to calculate the specific energy distributions in complex radiation fields in a short computational time.

Pika: A snow science simulation tool built using the open-source framework MOOSE

NASA Astrophysics Data System (ADS)

Slaughter, A.; Johnson, M.

2017-12-01

The Department of Energy (DOE) is currently investing millions of dollars annually into various modeling and simulation tools for all aspects of nuclear energy. An important part of this effort includes developing applications based on the open-source Multiphysics Object Oriented Simulation Environment (MOOSE; mooseframework.org) from Idaho National Laboratory (INL).Thanks to the efforts of the DOE and outside collaborators, MOOSE currently contains a large set of physics modules, including phase-field, level set, heat conduction, tensor mechanics, Navier-Stokes, fracture and crack propagation (via the extended finite-element method), flow in porous media, and others. The heat conduction, tensor mechanics, and phase-field modules, in particular, are well-suited for snow science problems. Pika--an open-source MOOSE-based application--is capable of simulating both 3D, coupled nonlinear continuum heat transfer and large-deformation mechanics applications (such as settlement) and phase-field based micro-structure applications. Additionally, these types of problems may be coupled tightly in a single solve or across length and time scales using a loosely coupled Picard iteration approach. In addition to the wide range of physics capabilities, MOOSE-based applications also inherit an extensible testing framework, graphical user interface, and documentation system; tools that allow MOOSE and other applications to adhere to nuclear software quality standards. The snow science community can learn from the nuclear industry and harness the existing effort to build simulation tools that are open, modular, and share a common framework. In particular, MOOSE-based multiphysics solvers are inherently parallel, dimension agnostic, adaptive in time and space, fully coupled, and capable of interacting with other applications. The snow science community should build on existing tools to enable collaboration between researchers and practitioners throughout the world, and advance the state-of-the-art in line with other scientific research efforts.

Software Tools for Stochastic Simulations of Turbulence

DTIC Science & Technology

2015-08-28

client interface to FTI. Specefic client programs using this interface include the weather forecasting code WRF ; the high energy physics code, FLASH...client programs using this interface include the weather forecasting code WRF ; the high energy physics code, FLASH; and two locally constructed fluid...45 4.4.2.2 FLASH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45 4.4.2.3 WRF

An Update on Improvements to NiCE Support for PROTEUS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bennett, Andrew; McCaskey, Alexander J.; Billings, Jay Jay

2015-09-01

The Department of Energy Office of Nuclear Energy's Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has supported the development of the NEAMS Integrated Computational Environment (NiCE), a modeling and simulation workflow environment that provides services and plugins to facilitate tasks such as code execution, model input construction, visualization, and data analysis. This report details the development of workflows for the reactor core neutronics application, PROTEUS. This advanced neutronics application (primarily developed at Argonne National Laboratory) aims to improve nuclear reactor design and analysis by providing an extensible and massively parallel, finite-element solver for current and advanced reactor fuel neutronicsmore » modeling. The integration of PROTEUS-specific tools into NiCE is intended to make the advanced capabilities that PROTEUS provides more accessible to the nuclear energy research and development community. This report will detail the work done to improve existing PROTEUS workflow support in NiCE. We will demonstrate and discuss these improvements, including the development of flexible IO services, an improved interface for input generation, and the addition of advanced Fortran development tools natively in the platform.« less

On the application of accelerated molecular dynamics to liquid water simulations.

PubMed

de Oliveira, César Augusto F; Hamelberg, Donald; McCammon, J Andrew

2006-11-16

Our group recently proposed a robust bias potential function that can be used in an efficient all-atom accelerated molecular dynamics (MD) approach to simulate the transition of high energy barriers without any advance knowledge of the potential-energy landscape. The main idea is to modify the potential-energy surface by adding a bias, or boost, potential in regions close to the local minima, such that all transitions rates are increased. By applying the accelerated MD simulation method to liquid water, we observed that this new simulation technique accelerates the molecular motion without losing its microscopic structure and equilibrium properties. Our results showed that the application of a small boost energy on the potential-energy surface significantly reduces the statistical inefficiency of the simulation while keeping all the other calculated properties unchanged. On the other hand, although aggressive acceleration of the dynamics simulation increases the self-diffusion coefficient of water molecules greatly and dramatically reduces the correlation time of the simulation, configurations representative of the true structure of liquid water are poorly sampled. Our results also showed the strength and robustness of this simulation technique, which confirm this approach as a very useful and promising tool to extend the time scale of the all-atom simulations of biological system with explicit solvent models. However, we should keep in mind that there is a compromise between the strength of the boost applied in the simulation and the reproduction of the ensemble average properties.

Efficient and Robust Optimization for Building Energy Simulation

PubMed Central

Pourarian, Shokouh; Kearsley, Anthony; Wen, Jin; Pertzborn, Amanda

2016-01-01

Efficiently, robustly and accurately solving large sets of structured, non-linear algebraic and differential equations is one of the most computationally expensive steps in the dynamic simulation of building energy systems. Here, the efficiency, robustness and accuracy of two commonly employed solution methods are compared. The comparison is conducted using the HVACSIM+ software package, a component based building system simulation tool. The HVACSIM+ software presently employs Powell’s Hybrid method to solve systems of nonlinear algebraic equations that model the dynamics of energy states and interactions within buildings. It is shown here that the Powell’s method does not always converge to a solution. Since a myriad of other numerical methods are available, the question arises as to which method is most appropriate for building energy simulation. This paper finds considerable computational benefits result from replacing the Powell’s Hybrid method solver in HVACSIM+ with a solver more appropriate for the challenges particular to numerical simulations of buildings. Evidence is provided that a variant of the Levenberg-Marquardt solver has superior accuracy and robustness compared to the Powell’s Hybrid method presently used in HVACSIM+. PMID:27325907

Efficient and Robust Optimization for Building Energy Simulation.

PubMed

Pourarian, Shokouh; Kearsley, Anthony; Wen, Jin; Pertzborn, Amanda

2016-06-15

Efficiently, robustly and accurately solving large sets of structured, non-linear algebraic and differential equations is one of the most computationally expensive steps in the dynamic simulation of building energy systems. Here, the efficiency, robustness and accuracy of two commonly employed solution methods are compared. The comparison is conducted using the HVACSIM+ software package, a component based building system simulation tool. The HVACSIM+ software presently employs Powell's Hybrid method to solve systems of nonlinear algebraic equations that model the dynamics of energy states and interactions within buildings. It is shown here that the Powell's method does not always converge to a solution. Since a myriad of other numerical methods are available, the question arises as to which method is most appropriate for building energy simulation. This paper finds considerable computational benefits result from replacing the Powell's Hybrid method solver in HVACSIM+ with a solver more appropriate for the challenges particular to numerical simulations of buildings. Evidence is provided that a variant of the Levenberg-Marquardt solver has superior accuracy and robustness compared to the Powell's Hybrid method presently used in HVACSIM+.

TopoGromacs: Automated Topology Conversion from CHARMM to GROMACS within VMD.

PubMed

Vermaas, Josh V; Hardy, David J; Stone, John E; Tajkhorshid, Emad; Kohlmeyer, Axel

2016-06-27

Molecular dynamics (MD) simulation engines use a variety of different approaches for modeling molecular systems with force fields that govern their dynamics and describe their topology. These different approaches introduce incompatibilities between engines, and previously published software bridges the gaps between many popular MD packages, such as between CHARMM and AMBER or GROMACS and LAMMPS. While there are many structure building tools available that generate topologies and structures in CHARMM format, only recently have mechanisms been developed to convert their results into GROMACS input. We present an approach to convert CHARMM-formatted topology and parameters into a format suitable for simulation with GROMACS by expanding the functionality of TopoTools, a plugin integrated within the widely used molecular visualization and analysis software VMD. The conversion process was diligently tested on a comprehensive set of biological molecules in vacuo. The resulting comparison between energy terms shows that the translation performed was lossless as the energies were unchanged for identical starting configurations. By applying the conversion process to conventional benchmark systems that mimic typical modestly sized MD systems, we explore the effect of the implementation choices made in CHARMM, NAMD, and GROMACS. The newly available automatic conversion capability breaks down barriers between simulation tools and user communities and allows users to easily compare simulation programs and leverage their unique features without the tedium of constructing a topology twice.

A coarse-grained model for DNA origami.

PubMed

Reshetnikov, Roman V; Stolyarova, Anastasia V; Zalevsky, Arthur O; Panteleev, Dmitry Y; Pavlova, Galina V; Klinov, Dmitry V; Golovin, Andrey V; Protopopova, Anna D

2018-02-16

Modeling tools provide a valuable support for DNA origami design. However, current solutions have limited application for conformational analysis of the designs. In this work we present a tool for a thorough study of DNA origami structure and dynamics. The tool is based on a novel coarse-grained model dedicated to geometry optimization and conformational analysis of DNA origami. We explored the ability of the model to predict dynamic behavior, global shapes, and fine details of two single-layer systems designed in hexagonal and square lattices using atomic force microscopy, Förster resonance energy transfer spectroscopy, and all-atom molecular dynamic simulations for validation of the results. We also examined the performance of the model for multilayer systems by simulation of DNA origami with published cryo-electron microscopy and atomic force microscopy structures. A good agreement between the simulated and experimental data makes the model suitable for conformational analysis of DNA origami objects. The tool is available at http://vsb.fbb.msu.ru/cosm as a web-service and as a standalone version.

A coarse-grained model for DNA origami

PubMed Central

Stolyarova, Anastasia V; Zalevsky, Arthur O; Panteleev, Dmitry Y; Pavlova, Galina V; Klinov, Dmitry V; Golovin, Andrey V; Protopopova, Anna D

2018-01-01

Abstract Modeling tools provide a valuable support for DNA origami design. However, current solutions have limited application for conformational analysis of the designs. In this work we present a tool for a thorough study of DNA origami structure and dynamics. The tool is based on a novel coarse-grained model dedicated to geometry optimization and conformational analysis of DNA origami. We explored the ability of the model to predict dynamic behavior, global shapes, and fine details of two single-layer systems designed in hexagonal and square lattices using atomic force microscopy, Förster resonance energy transfer spectroscopy, and all-atom molecular dynamic simulations for validation of the results. We also examined the performance of the model for multilayer systems by simulation of DNA origami with published cryo-electron microscopy and atomic force microscopy structures. A good agreement between the simulated and experimental data makes the model suitable for conformational analysis of DNA origami objects. The tool is available at http://vsb.fbb.msu.ru/cosm as a web-service and as a standalone version. PMID:29267876

The Role of Molecular Dynamics Potential of Mean Force Calculations in the Investigation of Enzyme Catalysis.

PubMed

Yang, Y; Pan, L; Lightstone, F C; Merz, K M

2016-01-01

The potential of mean force simulations, widely applied in Monte Carlo or molecular dynamics simulations, are useful tools to examine the free energy variation as a function of one or more specific reaction coordinate(s) for a given system. Implementation of the potential of mean force in the simulations of biological processes, such as enzyme catalysis, can help overcome the difficulties of sampling specific regions on the energy landscape and provide useful insights to understand the catalytic mechanism. The potential of mean force simulations usually require many, possibly parallelizable, short simulations instead of a few extremely long simulations and, therefore, are fairly manageable for most research facilities. In this chapter, we provide detailed protocols for applying the potential of mean force simulations to investigate enzymatic mechanisms for several different enzyme systems. © 2016 Elsevier Inc. All rights reserved.

10 CFR 434.501 - General.

Code of Federal Regulations, 2011 CFR

2011-01-01

... size and type will vary only with climate, the number of stories, and the choice of simulation tool... practice for some climates or buildings, but represent a reasonable worst case of energy cost resulting...

10 CFR 434.501 - General.

Code of Federal Regulations, 2012 CFR

2012-01-01

... size and type will vary only with climate, the number of stories, and the choice of simulation tool... practice for some climates or buildings, but represent a reasonable worst case of energy cost resulting...

10 CFR 434.501 - General.

Code of Federal Regulations, 2013 CFR

2013-01-01

... size and type will vary only with climate, the number of stories, and the choice of simulation tool... practice for some climates or buildings, but represent a reasonable worst case of energy cost resulting...

10 CFR 434.501 - General.

Code of Federal Regulations, 2014 CFR

2014-01-01

... size and type will vary only with climate, the number of stories, and the choice of simulation tool... practice for some climates or buildings, but represent a reasonable worst case of energy cost resulting...

10 CFR 434.501 - General.

Code of Federal Regulations, 2010 CFR

2010-01-01

... size and type will vary only with climate, the number of stories, and the choice of simulation tool... practice for some climates or buildings, but represent a reasonable worst case of energy cost resulting...

Free energy calculation of single molecular interaction using Jarzynski's identity method: the case of HIV-1 protease inhibitor system

NASA Astrophysics Data System (ADS)

Li, De-Chang; Ji, Bao-Hua

2012-06-01

Jarzynski' identity (JI) method was suggested a promising tool for reconstructing free energy landscape of biomolecular interactions in numerical simulations and experiments. However, JI method has not yet been well tested in complex systems such as ligand-receptor molecular pairs. In this paper, we applied a huge number of steered molecular dynamics (SMD) simulations to dissociate the protease of human immunodeficiency type I virus (HIV-1 protease) and its inhibitors. We showed that because of intrinsic complexity of the ligand-receptor system, the energy barrier predicted by JI method at high pulling rates is much higher than experimental results. However, with a slower pulling rate and fewer switch times of simulations, the predictions of JI method can approach to the experiments. These results suggested that the JI method is more appropriate for reconstructing free energy landscape using the data taken from experiments, since the pulling rates used in experiments are often much slower than those in SMD simulations. Furthermore, we showed that a higher loading stiffness can produce higher precision of calculation of energy landscape because it yields a lower mean value and narrower bandwidth of work distribution in SMD simulations.

ALPHACAL: A new user-friendly tool for the calibration of alpha-particle sources.

PubMed

Timón, A Fernández; Vargas, M Jurado; Gallardo, P Álvarez; Sánchez-Oro, J; Peralta, L

2018-05-01

In this work, we present and describe the program ALPHACAL, specifically developed for the calibration of alpha-particle sources. It is therefore more user-friendly and less time-consuming than multipurpose codes developed for a wide range of applications. The program is based on the recently developed code AlfaMC, which simulates specifically the transport of alpha particles. Both cylindrical and point sources mounted on the surface of polished backings can be simulated, as is the convention in experimental measurements of alpha-particle sources. In addition to the efficiency calculation and determination of the backscattering coefficient, some additional tools are available to the user, like the visualization of energy spectrum, use of energy cut-off or low-energy tail corrections. ALPHACAL has been implemented in C++ language using QT library, so it is available for Windows, MacOs and Linux platforms. It is free and can be provided under request to the authors. Copyright © 2018 Elsevier Ltd. All rights reserved.

Extracting atomic numbers and electron densities from a dual source dual energy CT scanner: experiments and a simulation model.

PubMed

Landry, Guillaume; Reniers, Brigitte; Granton, Patrick Vincent; van Rooijen, Bart; Beaulieu, Luc; Wildberger, Joachim E; Verhaegen, Frank

2011-09-01

Dual energy CT (DECT) imaging can provide both the electron density ρ(e) and effective atomic number Z(eff), thus facilitating tissue type identification. This paper investigates the accuracy of a dual source DECT scanner by means of measurements and simulations. Previous simulation work suggested improved Monte Carlo dose calculation accuracy when compared to single energy CT for low energy photon brachytherapy, but lacked validation. As such, we aim to validate our DECT simulation model in this work. A cylindrical phantom containing tissue mimicking inserts was scanned with a second generation dual source scanner (SOMATOM Definition FLASH) to obtain Z(eff) and ρ(e). A model of the scanner was designed in ImaSim, a CT simulation program, and was used to simulate the experiment. Accuracy of measured Z(eff) (labelled Z) was found to vary from -10% to 10% from low to high Z tissue substitutes while the accuracy on ρ(e) from DECT was about 2.5%. Our simulation reproduced the experiments within ±5% for both Z and ρ(e). A clinical DECT scanner was able to extract Z and ρ(e) of tissue substitutes. Our simulation tool replicates the experiments within a reasonable accuracy. Copyright © 2011 Elsevier Ireland Ltd. All rights reserved.

New software to model energy dispersive X-ray diffraction in polycrystalline materials

NASA Astrophysics Data System (ADS)

Ghammraoui, B.; Tabary, J.; Pouget, S.; Paulus, C.; Moulin, V.; Verger, L.; Duvauchelle, Ph.

2012-02-01

Detection of illicit materials, such as explosives or drugs, within mixed samples is a major issue, both for general security and as part of forensic analyses. In this paper, we describe a new code simulating energy dispersive X-ray diffraction patterns in polycrystalline materials. This program, SinFullscat, models diffraction of any object in any diffractometer system taking all physical phenomena, including amorphous background, into account. Many system parameters can be tuned: geometry, collimators (slit and cylindrical), sample properties, X-ray source and detector energy resolution. Good agreement between simulations and experimental data was obtained. Simulations using explosive materials indicated that parameters such as the diffraction angle or the energy resolution of the detector have a significant impact on the diffraction signature of the material inspected. This software will be a convenient tool to test many diffractometer configurations, providing information on the one that best restores the spectral diffraction signature of the materials of interest.

Development and Validation of a Monte Carlo Simulation Tool for Multi-Pinhole SPECT

PubMed Central

Mok, Greta S. P.; Du, Yong; Wang, Yuchuan; Frey, Eric C.; Tsui, Benjamin M. W.

2011-01-01

Purpose In this work, we developed and validated a Monte Carlo simulation (MCS) tool for investigation and evaluation of multi-pinhole (MPH) SPECT imaging. Procedures This tool was based on a combination of the SimSET and MCNP codes. Photon attenuation and scatter in the object, as well as penetration and scatter through the collimator detector, are modeled in this tool. It allows accurate and efficient simulation of MPH SPECT with focused pinhole apertures and user-specified photon energy, aperture material, and imaging geometry. The MCS method was validated by comparing the point response function (PRF), detection efficiency (DE), and image profiles obtained from point sources and phantom experiments. A prototype single-pinhole collimator and focused four- and five-pinhole collimators fitted on a small animal imager were used for the experimental validations. We have also compared computational speed among various simulation tools for MPH SPECT, including SimSET-MCNP, MCNP, SimSET-GATE, and GATE for simulating projections of a hot sphere phantom. Results We found good agreement between the MCS and experimental results for PRF, DE, and image profiles, indicating the validity of the simulation method. The relative computational speeds for SimSET-MCNP, MCNP, SimSET-GATE, and GATE are 1: 2.73: 3.54: 7.34, respectively, for 120-view simulations. We also demonstrated the application of this MCS tool in small animal imaging by generating a set of low-noise MPH projection data of a 3D digital mouse whole body phantom. Conclusions The new method is useful for studying MPH collimator designs, data acquisition protocols, image reconstructions, and compensation techniques. It also has great potential to be applied for modeling the collimator-detector response with penetration and scatter effects for MPH in the quantitative reconstruction method. PMID:19779896

BASIMO - Borehole Heat Exchanger Array Simulation and Optimization Tool

NASA Astrophysics Data System (ADS)

Schulte, Daniel O.; Bastian, Welsch; Wolfram, Rühaak; Kristian, Bär; Ingo, Sass

2017-04-01

Arrays of borehole heat exchangers are an increasingly popular source for renewable energy. Furthermore, they can serve as borehole thermal energy storage (BTES) systems for seasonally fluctuating heat sources like solar thermal energy or district heating grids. The high temperature level of these heat sources prohibits the use of the shallow subsurface for environmental reasons. Therefore, deeper reservoirs have to be accessed instead. The increased depth of the systems results in high investment costs and has hindered the implementation of this technology until now. Therefore, research of medium deep BTES systems relies on numerical simulation models. Current simulation tools cannot - or only to some extent - describe key features like partly insulated boreholes unless they run fully discretized models of the borehole heat exchangers. However, fully discretized models often come at a high computational cost, especially for large arrays of borehole heat exchangers. We give an update on the development of BASIMO: a tool, which uses one dimensional thermal resistance and capacity models for the borehole heat exchangers coupled with a numerical finite element model for the subsurface heat transport in a dual-continuum approach. An unstructured tetrahedral mesh bypasses the limitations of structured grids for borehole path geometries, while the thermal resistance and capacity model is improved to account for borehole heat exchanger properties changing with depth. Thereby, partly insulated boreholes can be considered in the model. Furthermore, BASIMO can be used to improve the design of BTES systems: the tool allows for automated parameter variations and is readily coupled to other code like mathematical optimization algorithms. Optimization can be used to determine the required minimum system size or to increase the system performance.

PENTrack - a versatile Monte Carlo tool for ultracold neutron sources and experiments

NASA Astrophysics Data System (ADS)

Picker, Ruediger; Chahal, Sanmeet; Christopher, Nicolas; Losekamm, Martin; Marcellin, James; Paul, Stephan; Schreyer, Wolfgang; Yapa, Pramodh

2016-09-01

Ultracold neutrons have energies in the hundred nano eV region. They can be stored in traps for hundreds of seconds. This makes them the ideal tool to study the neutron itself. Measurements of neutron decay correlations, lifetime or electric dipole moment are ideally suited for ultracold neutrons, as well as experiments probing the neutron's gravitational levels in the earth's field. We have developed a Monte Carlo simulation tool that can serve to design and optimize these experiments, and possibly correct results: PENTrack is a C++ based simulation code that tracks neutrons, protons and electrons or atoms, as well as their spins, in gravitational and electromagnetic fields. In addition wall interactions of neutrons due to strong interaction are modeled with a Fermi-potential formalism and take surface roughness into account. The presentation will introduce the physics behind the simulation and provide examples of its application.

On purpose simulation model for molten salt CSP parabolic trough

NASA Astrophysics Data System (ADS)

Caranese, Carlo; Matino, Francesca; Maccari, Augusto

2017-06-01

The utilization of computer codes and simulation software is one of the fundamental aspects for the development of any kind of technology and, in particular, in CSP sector for researchers, energy institutions, EPC and others stakeholders. In that extent, several models for the simulation of CSP plant have been developed with different main objectives (dynamic simulation, productivity analysis, techno economic optimization, etc.), each of which has shown its own validity and suitability. Some of those models have been designed to study several plant configurations taking into account different CSP plant technologies (Parabolic trough, Linear Fresnel, Solar Tower or Dish) and different settings for the heat transfer fluid, the thermal storage systems and for the overall plant operating logic. Due to a lack of direct experience of Molten Salt Parabolic Trough (MSPT) commercial plant operation, most of the simulation tools do not foresee a suitable management of the thermal energy storage logic and of the solar field freeze protection system, but follow standard schemes. ASSALT, Ase Software for SALT csp plants, has been developed to improve MSPT plant's simulations, by exploiting the most correct operational strategies in order to provide more accurate technical and economical results. In particular, ASSALT applies MSPT specific control logics for the electric energy production and delivery strategy as well as the operation modes of the Solar Field in off-normal sunshine condition. With this approach, the estimated plant efficiency is increased and the electricity consumptions required for the plant operation and management is drastically reduced. Here we present a first comparative study on a real case 55 MWe Molten Salt Parabolic Trough CSP plant placed in the Tibetan highlands, using ASSALT and SAM (System Advisor Model), which is a commercially available simulation tool.

BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations.

PubMed

Fu, Haohao; Gumbart, James C; Chen, Haochuan; Shao, Xueguang; Cai, Wensheng; Chipot, Christophe

2018-03-26

Quantifying protein-ligand binding has attracted the attention of both theorists and experimentalists for decades. Many methods for estimating binding free energies in silico have been reported in recent years. Proper use of the proposed strategies requires, however, adequate knowledge of the protein-ligand complex, the mathematical background for deriving the underlying theory, and time for setting up the simulations, bookkeeping, and postprocessing. Here, to minimize human intervention, we propose a toolkit aimed at facilitating the accurate estimation of standard binding free energies using a geometrical route, coined the binding free-energy estimator (BFEE), and introduced it as a plug-in of the popular visualization program VMD. Benefitting from recent developments in new collective variables, BFEE can be used to generate the simulation input files, based solely on the structure of the complex. Once the simulations are completed, BFEE can also be utilized to perform the post-treatment of the free-energy calculations, allowing the absolute binding free energy to be estimated directly from the one-dimensional potentials of mean force in simulation outputs. The minimal amount of human intervention required during the whole process combined with the ergonomic graphical interface makes BFEE a very effective and practical tool for the end-user.

Anthology of the Development of Radiation Transport Tools as Applied to Single Event Effects

NASA Astrophysics Data System (ADS)

Reed, R. A.; Weller, R. A.; Akkerman, A.; Barak, J.; Culpepper, W.; Duzellier, S.; Foster, C.; Gaillardin, M.; Hubert, G.; Jordan, T.; Jun, I.; Koontz, S.; Lei, F.; McNulty, P.; Mendenhall, M. H.; Murat, M.; Nieminen, P.; O'Neill, P.; Raine, M.; Reddell, B.; Saigné, F.; Santin, G.; Sihver, L.; Tang, H. H. K.; Truscott, P. R.; Wrobel, F.

2013-06-01

This anthology contains contributions from eleven different groups, each developing and/or applying Monte Carlo-based radiation transport tools to simulate a variety of effects that result from energy transferred to a semiconductor material by a single particle event. The topics span from basic mechanisms for single-particle induced failures to applied tasks like developing websites to predict on-orbit single event failure rates using Monte Carlo radiation transport tools.

Hybrid Simulator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Trujillo, David J.; Sridharan, Srikesh; Weinstock, Irvin

HybSim (short for Hybrid Simulator) is a flexible, easy to use screening tool that allows the user to quanti the technical and economic benefits of installing a village hybrid generating system and simulates systems with any combination of —Diesel generator sets —Photovoltaic arrays -Wind Turbines and -Battery energy storage systems Most village systems (or small population sites such as villages, remote military bases, small communities, independent or isolated buildings or centers) depend on diesel generation systems for their source of energy. HybSim allows the user to determine other "sources" of energy that can greatly reduce the dollar to kilo-watt hourmore » ratio. Supported by the DOE, Energy Storage Program, HybSim was initially developed to help analyze the benefits of energy storage systems in Alaskan villages. Soon after its development, other sources of energy were added providing the user with a greater range of analysis opportunities and providing the village with potentially added savings. In addition to village systems, HybSim has generated interest for use from military institutions in energy provisions and USAID for international village analysis.« less

Sandia’s Current Energy Conversion module for the Flexible-Mesh Delft3D flow solver v. 1.0

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chartand, Chris; Jagers, Bert

The DOE has funded Sandia National Labs (SNL) to develop an open-source modeling tool to guide the design and layout of marine hydrokinetic (MHK) arrays to maximize power production while minimizing environmental effects. This modeling framework simulates flows through and around a MHK arrays while quantifying environmental responses. As an augmented version of the Dutch company, Deltares’s, environmental hydrodynamics code, Delft3D, SNL-Delft3D-CEC-FM includes a new module that simulates energy conversion (momentum withdrawal) by MHK current energy conversion devices with commensurate changes in the turbulent kinetic energy and its dissipation rate. SNL-Delft3D-CEC-FM modified the Delft3D flexible mesh flow solver, DFlowFM.

FAST Modularization Framework for Wind Turbine Simulation: Full-System Linearization

DOE PAGES

Jonkman, Jason M.; Jonkman, Bonnie J.

2016-10-03

The wind engineering community relies on multiphysics engineering software to run nonlinear time-domain simulations e.g. for design-standards-based loads analysis. Although most physics involved in wind energy are nonlinear, linearization of the underlying nonlinear system equations is often advantageous to understand the system response and exploit well-established methods and tools for analyzing linear systems. Here, this paper presents the development and verification of the new linearization functionality of the open-source engineering tool FAST v8 for land-based wind turbines, as well as the concepts and mathematical background needed to understand and apply it correctly.

FAST modularization framework for wind turbine simulation: full-system linearization

NASA Astrophysics Data System (ADS)

Jonkman, J. M.; Jonkman, B. J.

2016-09-01

The wind engineering community relies on multiphysics engineering software to run nonlinear time-domain simulations e.g. for design-standards-based loads analysis. Although most physics involved in wind energy are nonlinear, linearization of the underlying nonlinear system equations is often advantageous to understand the system response and exploit well- established methods and tools for analyzing linear systems. This paper presents the development and verification of the new linearization functionality of the open-source engineering tool FAST v8 for land-based wind turbines, as well as the concepts and mathematical background needed to understand and apply it correctly.

Simulation of the thermal performance of a hybrid solar-assisted ground-source heat pump system in a school building

NASA Astrophysics Data System (ADS)

Androulakis, N. D.; Armen, K. G.; Bozis, D. A.; Papakostas, K. T.

2018-04-01

A hybrid solar-assisted ground-source heat pump (SAGSHP) system was designed, in the frame of an energy upgrade study, to serve as a heating system in a school building in Greece. The main scope of this study was to examine techniques to reduce the capacity of the heating equipment and to keep the primary energy consumption low. Simulations of the thermal performance of both the building and of five different heating system configurations were performed by using the TRNSYS software. The results are presented in this work and show that the hybrid SAGSHP system displays the lower primary energy consumption among the systems examined. A conventional ground-source heat pump system has the same primary energy consumption, while the heat pump's capacity is double and the ground heat exchanger 2.5 times longer. This work also highlights the contribution of simulation tools to the design of complex heating systems with renewable energy sources.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shahidehpour, Mohammad

Integrating 20% or more wind energy into the system and transmitting large sums of wind energy over long distances will require a decision making capability that can handle very large scale power systems with tens of thousands of buses and lines. There is a need to explore innovative analytical and implementation solutions for continuing reliable operations with the most economical integration of additional wind energy in power systems. A number of wind integration solution paths involve the adoption of new operating policies, dynamic scheduling of wind power across interties, pooling integration services, and adopting new transmission scheduling practices. Such practicesmore » can be examined by the decision tool developed by this project. This project developed a very efficient decision tool called Wind INtegration Simulator (WINS) and applied WINS to facilitate wind energy integration studies. WINS focused on augmenting the existing power utility capabilities to support collaborative planning, analysis, and wind integration project implementations. WINS also had the capability of simulating energy storage facilities so that feasibility studies of integrated wind energy system applications can be performed for systems with high wind energy penetrations. The development of WINS represents a major expansion of a very efficient decision tool called POwer Market Simulator (POMS), which was developed by IIT and has been used extensively for power system studies for decades. Specifically, WINS provides the following superiorities; (1) An integrated framework is included in WINS for the comprehensive modeling of DC transmission configurations, including mono-pole, bi-pole, tri-pole, back-to-back, and multi-terminal connection, as well as AC/DC converter models including current source converters (CSC) and voltage source converters (VSC); (2) An existing shortcoming of traditional decision tools for wind integration is the limited availability of user interface, i.e., decision results are often text-based demonstrations. WINS includes a powerful visualization tool and user interface capability for transmission analyses, planning, and assessment, which will be of great interest to power market participants, power system planners and operators, and state and federal regulatory entities; and (3) WINS can handle extended transmission models for wind integration studies. WINS models include limitations on transmission flow as well as bus voltage for analyzing power system states. The existing decision tools often consider transmission flow constraints (dc power flow) alone which could result in the over-utilization of existing resources when analyzing wind integration. WINS can be used to assist power market participants including transmission companies, independent system operators, power system operators in vertically integrated utilities, wind energy developers, and regulatory agencies to analyze economics, security, and reliability of various options for wind integration including transmission upgrades and the planning of new transmission facilities. WINS can also be used by industry for the offline training of reliability and operation personnel when analyzing wind integration uncertainties, identifying critical spots in power system operation, analyzing power system vulnerabilities, and providing credible decisions for examining operation and planning options for wind integration. Researches in this project on wind integration included (1) Development of WINS; (2) Transmission Congestion Analysis in the Eastern Interconnection; (3) Analysis of 2030 Large-Scale Wind Energy Integration in the Eastern Interconnection; (4) Large-scale Analysis of 2018 Wind Energy Integration in the Eastern U.S. Interconnection. The research resulted in 33 papers, 9 presentations, 9 PhD degrees, 4 MS degrees, and 7 awards. The education activities in this project on wind energy included (1) Wind Energy Training Facility Development; (2) Wind Energy Course Development.« less

Simulation studies for operating electron beam ion trap at very low energy for disentangling edge plasma spectra

NASA Astrophysics Data System (ADS)

Jin, Xuelong; Fei, Zejie; Xiao, Jun; Lu, Di; Hutton, Roger; Zou, Yaming

2012-07-01

Electron beam ion traps (EBITs) are very useful tools for disentanglement studies of atomic processes in plasmas. In order to assist studies on edge plasma spectroscopic diagnostics, a very low energy EBIT, SH-PermEBIT, has been set up at the Shanghai EBIT lab. In this work, simulation studies for factors which hinder an EBIT to operate at very low electron energies were made based on the Tricomp (Field Precision) codes. Longitudinal, transversal, and total kinetic energy distributions were analyzed for all the electron trajectories. Influences from the electron current and electron energy on the energy depression caused by the space charge are discussed. The simulation results show that although the energy depression is most serious along the center of the electron beam, the electrons in the outer part of the beam are more likely to be lost when an EBIT is running at very low energy. Using the simulation results to guide us, we successfully managed to reach the minimum electron beam energy of 60 eV with a beam transmission above 57% for the SH-PermEBIT. Ar and W spectra were measured from the SH-PermEBIT at the apparent electron beam energies (read from the voltage difference between the electron gun cathode and the central drift tube) of 60 eV and 1200 eV, respectively. The spectra are shown in this paper.

Mixed-field GCR Simulations for Radiobiological Research using Ground Based Accelerators

NASA Astrophysics Data System (ADS)

Kim, Myung-Hee Y.; Rusek, Adam; Cucinotta, Francis

Space radiation is comprised of a large number of particle types and energies, which have differential ionization power from high energy protons to high charge and energy (HZE) particles and secondary neutrons produced by galactic cosmic rays (GCR). Ground based accelerators such as the NASA Space Radiation Laboratory (NSRL) at Brookhaven National Laboratory (BNL) are used to simulate space radiation for radiobiology research and dosimetry, electronics parts, and shielding testing using mono-energetic beams for single ion species. As a tool to support research on new risk assessment models, we have developed a stochastic model of heavy ion beams and space radiation effects, the GCR Event-based Risk Model computer code (GERMcode). For radiobiological research on mixed-field space radiation, a new GCR simulator at NSRL is proposed. The NSRL-GCR simulator, which implements the rapid switching mode and the higher energy beam extraction to 1.5 GeV/u, can integrate multiple ions into a single simulation to create GCR Z-spectrum in major energy bins. After considering the GCR environment and energy limitations of NSRL, a GCR reference field is proposed after extensive simulation studies using the GERMcode. The GCR reference field is shown to reproduce the Z and LET spectra of GCR behind shielding within 20 percents accuracy compared to simulated full GCR environments behind shielding. A major challenge for space radiobiology research is to consider chronic GCR exposure of up to 3-years in relation to simulations with cell and animal models of human risks. We discuss possible approaches to map important biological time scales in experimental models using ground-based simulation with extended exposure of up to a few weeks and fractionation approaches at a GCR simulator.

Mixed-field GCR Simulations for Radiobiological Research Using Ground Based Accelerators

NASA Technical Reports Server (NTRS)

Kim, Myung-Hee Y.; Rusek, Adam; Cucinotta, Francis A.

2014-01-01

Space radiation is comprised of a large number of particle types and energies, which have differential ionization power from high energy protons to high charge and energy (HZE) particles and secondary neutrons produced by galactic cosmic rays (GCR). Ground based accelerators such as the NASA Space Radiation Laboratory (NSRL) at Brookhaven National Laboratory (BNL) are used to simulate space radiation for radiobiology research and dosimetry, electronics parts, and shielding testing using mono-energetic beams for single ion species. As a tool to support research on new risk assessment models, we have developed a stochastic model of heavy ion beams and space radiation effects, the GCR Event-based Risk Model computer code (GERMcode). For radiobiological research on mixed-field space radiation, a new GCR simulator at NSRL is proposed. The NSRL-GCR simulator, which implements the rapid switching mode and the higher energy beam extraction to 1.5 GeV/u, can integrate multiple ions into a single simulation to create GCR Z-spectrum in major energy bins. After considering the GCR environment and energy limitations of NSRL, a GCR reference field is proposed after extensive simulation studies using the GERMcode. The GCR reference field is shown to reproduce the Z and LET spectra of GCR behind shielding within 20% accuracy compared to simulated full GCR environments behind shielding. A major challenge for space radiobiology research is to consider chronic GCR exposure of up to 3-years in relation to simulations with cell and animal models of human risks. We discuss possible approaches to map important biological time scales in experimental models using ground-based simulation with extended exposure of up to a few weeks and fractionation approaches at a GCR simulator.

Simulation of radiation environment for the LHeC detector

NASA Astrophysics Data System (ADS)

Nayaz, Abdullah; Piliçer, Ercan; Joya, Musa

2017-02-01

The detector response and simulation of radiation environment for the Large Hadron electron Collider (LHeC) baseline detector is estimated to predict its performance over the lifetime of the project. In this work, the geometry of the LHeC detector, as reported in LHeC Conceptual Design Report (CDR), built in FLUKA Monte Carlo tool in order to simulate the detector response and radiation environment. For this purpose, events of electrons and protons with high enough energy were sent isotropically from interaction point of the detector. As a result, the detector response and radiation background for the LHeC detector, with different USRBIN code (ENERGY, HADGT20M, ALL-CHAR, ALL-PAR) in FLUKA, are presented.

New tools for jet analysis in high energy collisions

NASA Astrophysics Data System (ADS)

Duffty, Daniel

Our understanding of the fundamental interactions of particles has come far in the last century, and is still pushing forward. As we build ever more powerful machines to probe higher and higher energies, we will need to develop new tools to not only understand the new physics objects we are trying to detect, but even to understand the environment that we are searching in. We examine methods of identifying both boosted objects and low energy jets which will be shrouded in a sea of noise from other parts of the detector. We display the power of boosted-b tagging in a simulated W search. We also examine the effect of pileup on low energy jet reconstructions. For this purpose we develop a new priority-based jet algorithm, "p-jets", to cluster the energy that belongs together, but ignore the rest.

Dynamic energy budget model: a monitoring tool for growth and reproduction performance of Mytilus galloprovincialis in Bizerte Lagoon (Southwestern Mediterranean Sea).

PubMed

Béjaoui-Omri, Amel; Béjaoui, Béchir; Harzallah, Ali; Aloui-Béjaoui, Nejla; El Bour, Monia; Aleya, Lotfi

2014-11-01

Mussel farming is the main economic activity in Bizerte Lagoon, with a production that fluctuates depending on environmental factors. In the present study, we apply a bioenergetic growth model to the mussel Mytilus galloprovincialis, based on dynamic energy budget (DEB) theory which describes energy flux variation through the different compartments of the mussel body. Thus, the present model simulates both mussel growth and sexual cycle steps according to food availability and water temperature and also the effect of climate change on mussel behavior and reproduction. The results point to good concordance between simulations and growth parameters (metric length and weight) for mussels in the lagoon. A heat wave scenario was also simulated using the DEB model, which highlighted mussel mortality periods during a period of high temperature.

Power Hardware-in-the-Loop (PHIL) Testing Facility for Distributed Energy Storage (Poster)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Neubauer.J.; Lundstrom, B.; Simpson, M.

2014-06-01

The growing deployment of distributed, variable generation and evolving end-user load profiles presents a unique set of challenges to grid operators responsible for providing reliable and high quality electrical service. Mass deployment of distributed energy storage systems (DESS) has the potential to solve many of the associated integration issues while offering reliability and energy security benefits other solutions cannot. However, tools to develop, optimize, and validate DESS control strategies and hardware are in short supply. To fill this gap, NREL has constructed a power hardware-in-the-loop (PHIL) test facility that connects DESS, grid simulator, and load bank hardware to a distributionmore » feeder simulation.« less

10 CFR 434.603 - Determination of the design energy use.

Code of Federal Regulations, 2011 CFR

2011-01-01

... Design using the same methods, assumptions, climate data, and simulation tool as were used to establish... reliable local source. During rapid changes in fuel prices it is recommended that an average fuel price for...

10 CFR 434.603 - Determination of the design energy use.

Code of Federal Regulations, 2013 CFR

2013-01-01

... Design using the same methods, assumptions, climate data, and simulation tool as were used to establish... reliable local source. During rapid changes in fuel prices it is recommended that an average fuel price for...

10 CFR 434.507 - Calculation procedure and simulation tool.

Code of Federal Regulations, 2011 CFR

2011-01-01

... the criteria of subsections 510 and 521. The modeling shall use a climate data set appropriate for... for Energy Calculations (WYEC) data or bin weather data shall be used in the absence of other appropriate data. ...

10 CFR 434.507 - Calculation procedure and simulation tool.

Code of Federal Regulations, 2012 CFR

2012-01-01

... the criteria of subsections 510 and 521. The modeling shall use a climate data set appropriate for... for Energy Calculations (WYEC) data or bin weather data shall be used in the absence of other appropriate data. ...

10 CFR 434.507 - Calculation procedure and simulation tool.

Code of Federal Regulations, 2014 CFR

2014-01-01

... the criteria of subsections 510 and 521. The modeling shall use a climate data set appropriate for... for Energy Calculations (WYEC) data or bin weather data shall be used in the absence of other appropriate data. ...

10 CFR 434.507 - Calculation procedure and simulation tool.

Code of Federal Regulations, 2013 CFR

2013-01-01

... the criteria of subsections 510 and 521. The modeling shall use a climate data set appropriate for... for Energy Calculations (WYEC) data or bin weather data shall be used in the absence of other appropriate data. ...

10 CFR 434.603 - Determination of the design energy use.

Code of Federal Regulations, 2010 CFR

2010-01-01

... Design using the same methods, assumptions, climate data, and simulation tool as were used to establish... reliable local source. During rapid changes in fuel prices it is recommended that an average fuel price for...

NREL module energy rating methodology

DOE Office of Scientific and Technical Information (OSTI.GOV)

Whitaker, C.; Newmiller, J.; Kroposki, B.

1995-11-01

The goals of this project were to develop a tool for: evaluating one module in different climates; comparing different modules; provide a Q&D method for estimating periodic energy production; provide an achievable module rating; provide an incentive for manufacturers to optimize modules to non-STC conditions; and to have a consensus-based, NREL-sponsored activity. The approach taken was to simulate module energy for five reference days of various weather conditions. A performance model was developed.

Implementing Nonlinear Buoyancy and Excitation Forces in the WEC-Sim Wave Energy Converter Modeling Tool: Preprint

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lawson, M.; Yu, Y. H.; Nelessen, A.

2014-05-01

Wave energy converters (WECs) are commonly designed and analyzed using numerical models that combine multi-body dynamics with hydrodynamic models based on the Cummins Equation and linearized hydrodynamic coefficients. These modeling methods are attractive design tools because they are computationally inexpensive and do not require the use of high performance computing resources necessitated by high-fidelity methods, such as Navier Stokes computational fluid dynamics. Modeling hydrodynamics using linear coefficients assumes that the device undergoes small motions and that the wetted surface area of the devices is approximately constant. WEC devices, however, are typically designed to undergo large motions in order to maximizemore » power extraction, calling into question the validity of assuming that linear hydrodynamic models accurately capture the relevant fluid-structure interactions. In this paper, we study how calculating buoyancy and Froude-Krylov forces from the instantaneous position of a WEC device (referred to as instantaneous buoyancy and Froude-Krylov forces from herein) changes WEC simulation results compared to simulations that use linear hydrodynamic coefficients. First, we describe the WEC-Sim tool used to perform simulations and how the ability to model instantaneous forces was incorporated into WEC-Sim. We then use a simplified one-body WEC device to validate the model and to demonstrate how accounting for these instantaneously calculated forces affects the accuracy of simulation results, such as device motions, hydrodynamic forces, and power generation.« less

Fusion Simulation Project Workshop Report

NASA Astrophysics Data System (ADS)

Kritz, Arnold; Keyes, David

2009-03-01

The mission of the Fusion Simulation Project is to develop a predictive capability for the integrated modeling of magnetically confined plasmas. This FSP report adds to the previous activities that defined an approach to integrated modeling in magnetic fusion. These previous activities included a Fusion Energy Sciences Advisory Committee panel that was charged to study integrated simulation in 2002. The report of that panel [Journal of Fusion Energy 20, 135 (2001)] recommended the prompt initiation of a Fusion Simulation Project. In 2003, the Office of Fusion Energy Sciences formed a steering committee that developed a project vision, roadmap, and governance concepts [Journal of Fusion Energy 23, 1 (2004)]. The current FSP planning effort involved 46 physicists, applied mathematicians and computer scientists, from 21 institutions, formed into four panels and a coordinating committee. These panels were constituted to consider: Status of Physics Components, Required Computational and Applied Mathematics Tools, Integration and Management of Code Components, and Project Structure and Management. The ideas, reported here, are the products of these panels, working together over several months and culminating in a 3-day workshop in May 2007.

Using stochastic activity networks to study the energy feasibility of automatic weather stations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cassano, Luca; Cesarini, Daniel; Avvenuti, Marco

Automatic Weather Stations (AWSs) are systems equipped with a number of environmental sensors and communication interfaces used to monitor harsh environments, such as glaciers and deserts. Designing such systems is challenging, since designers have to maximize the amount of sampled and transmitted data while considering the energy needs of the system that, in most cases, is powered by rechargeable batteries and exploits energy harvesting, e.g., solar cells and wind turbines. To support designers of AWSs in the definition of the software tasks and of the hardware configuration of the AWS we designed and implemented an energy-aware simulator of such systems.more » The simulator relies on the Stochastic Activity Networks (SANs) formalism and has been developed using the Möbius tool. In this paper we first show how we used the SAN formalism to model the various components of an AWS, we then report results from an experiment carried out to validate the simulator against a real-world AWS and we finally show some examples of usage of the proposed simulator.« less

Monte carlo simulations of the n_TOF lead spallation target with the Geant4 toolkit: A benchmark study

NASA Astrophysics Data System (ADS)

Lerendegui-Marco, J.; Cortés-Giraldo, M. A.; Guerrero, C.; Quesada, J. M.; Meo, S. Lo; Massimi, C.; Barbagallo, M.; Colonna, N.; Mancussi, D.; Mingrone, F.; Sabaté-Gilarte, M.; Vannini, G.; Vlachoudis, V.; Aberle, O.; Andrzejewski, J.; Audouin, L.; Bacak, M.; Balibrea, J.; Bečvář, F.; Berthoumieux, E.; Billowes, J.; Bosnar, D.; Brown, A.; Caamaño, M.; Calviño, F.; Calviani, M.; Cano-Ott, D.; Cardella, R.; Casanovas, A.; Cerutti, F.; Chen, Y. H.; Chiaveri, E.; Cortés, G.; Cosentino, L.; Damone, L. A.; Diakaki, M.; Domingo-Pardo, C.; Dressler, R.; Dupont, E.; Durán, I.; Fernández-Domínguez, B.; Ferrari, A.; Ferreira, P.; Finocchiaro, P.; Göbel, K.; Gómez-Hornillos, M. B.; García, A. R.; Gawlik, A.; Gilardoni, S.; Glodariu, T.; Gonçalves, I. F.; González, E.; Griesmayer, E.; Gunsing, F.; Harada, H.; Heinitz, S.; Heyse, J.; Jenkins, D. G.; Jericha, E.; Käppeler, F.; Kadi, Y.; Kalamara, A.; Kavrigin, P.; Kimura, A.; Kivel, N.; Kokkoris, M.; Krtička, M.; Kurtulgil, D.; Leal-Cidoncha, E.; Lederer, C.; Leeb, H.; Lonsdale, S. J.; Macina, D.; Marganiec, J.; Martínez, T.; Masi, A.; Mastinu, P.; Mastromarco, M.; Maugeri, E. A.; Mazzone, A.; Mendoza, E.; Mengoni, A.; Milazzo, P. M.; Musumarra, A.; Negret, A.; Nolte, R.; Oprea, A.; Patronis, N.; Pavlik, A.; Perkowski, J.; Porras, I.; Praena, J.; Radeck, D.; Rauscher, T.; Reifarth, R.; Rout, P. C.; Rubbia, C.; Ryan, J. A.; Saxena, A.; Schillebeeckx, P.; Schumann, D.; Smith, A. G.; Sosnin, N. V.; Stamatopoulos, A.; Tagliente, G.; Tain, J. L.; Tarifeño-Saldivia, A.; Tassan-Got, L.; Valenta, S.; Variale, V.; Vaz, P.; Ventura, A.; Vlastou, R.; Wallner, A.; Warren, S.; Woods, P. J.; Wright, T.; Žugec, P.

2017-09-01

Monte Carlo (MC) simulations are an essential tool to determine fundamental features of a neutron beam, such as the neutron flux or the γ-ray background, that sometimes can not be measured or at least not in every position or energy range. Until recently, the most widely used MC codes in this field had been MCNPX and FLUKA. However, the Geant4 toolkit has also become a competitive code for the transport of neutrons after the development of the native Geant4 format for neutron data libraries, G4NDL. In this context, we present the Geant4 simulations of the neutron spallation target of the n_TOF facility at CERN, done with version 10.1.1 of the toolkit. The first goal was the validation of the intra-nuclear cascade models implemented in the code using, as benchmark, the characteristics of the neutron beam measured at the first experimental area (EAR1), especially the neutron flux and energy distribution, and the time distribution of neutrons of equal kinetic energy, the so-called Resolution Function. The second goal was the development of a Monte Carlo tool aimed to provide useful calculations for both the analysis and planning of the upcoming measurements at the new experimental area (EAR2) of the facility.

Comparison of software models for energy savings from cool roofs

DOE PAGES

New, Joshua; Miller, William A.; Huang, Yu; ...

2015-06-07

For this study, a web-based Roof Savings Calculator (RSC) has been deployed for the United States Department of Energy as an industry-consensus tool to help building owners, manufacturers, distributors, contractors and researchers easily run complex roof and attic simulations. RSC simulates multiple roof and attic technologies for side-by-side comparison including reflective roofs, different roof slopes, above sheathing ventilation, radiant barriers, low-emittance roof surfaces, duct location, duct leakage rates, multiple substrate types, and insulation levels. Annual simulations of hour-by-hour, whole-building performance are used to provide estimated annual energy and cost savings from reduced HVAC use. While RSC reported similar cooling savingsmore » to other simulation engines, heating penalty varied significantly. RSC results show reduced cool roofing cost-effectiveness, thus mitigating expected economic incentives for this countermeasure to the urban heat island effect. This paper consolidates comparison of RSC's projected energy savings to other simulation engines including DOE-2.1E, AtticSim, Micropas, and EnergyPlus. Also included are comparisons to previous simulation-based studies, analysis of RSC cooling savings and heating penalties, the role of radiative heat exchange in an attic assembly, and changes made for increased accuracy of the duct model. Finally, radiant heat transfer and duct interaction not previously modeled is considered a major contributor to heating penalties.« less

Energy demand hourly simulations and energy saving strategies in greenhouses for the Mediterranean climate

NASA Astrophysics Data System (ADS)

Priarone, A.; Fossa, M.; Paietta, E.; Rolando, D.

2017-01-01

This research has been devoted to the selection of the most favourable plant solutions for ventilation, heating and cooling, thermo-hygrometric control of a greenhouse, in the framework of the energy saving and the environmental protection. The identified plant solutions include shading of glazing surfaces, natural ventilation by means of controlled opening windows, forced convection of external air and forced convection of air treated by the HVAC system for both heating and cooling. The selected solution combines HVAC system to a Ground Coupled Heat Pump (GCHP), which is an innovative renewable technology applied to greenhouse buildings. The energy demand and thermal loads of the greenhouse to fulfil the requested internal design conditions have been evaluated through an hourly numerical simulation, using the Energy Plus (E-plus) software. The overall heat balance of the greenhouse also includes the latent heat exchange due to crop evapotranspiration, accounted through an original iterative calculation procedure that combines the E-plus dynamic simulations and the FAO Penman-Monteith method. The obtained hourly thermal loads have been used to size the borehole field for the geothermal heat pump by using a dedicated GCHP hourly simulation tool.

Scenario simulation based assessment of subsurface energy storage

NASA Astrophysics Data System (ADS)

Beyer, C.; Bauer, S.; Dahmke, A.

2014-12-01

Energy production from renewable sources such as solar or wind power is characterized by temporally varying power supply. The politically intended transition towards renewable energies in Germany („Energiewende") hence requires the installation of energy storage technologies to compensate for the fluctuating production. In this context, subsurface energy storage represents a viable option due to large potential storage capacities and the wide prevalence of suited geological formations. Technologies for subsurface energy storage comprise cavern or deep porous media storage of synthetic hydrogen or methane from electrolysis and methanization, or compressed air, as well as heat storage in shallow or moderately deep porous formations. Pressure build-up, fluid displacement or temperature changes induced by such operations may affect local and regional groundwater flow, geomechanical behavior, groundwater geochemistry and microbiology. Moreover, subsurface energy storage may interact and possibly be in conflict with other "uses" like drinking water abstraction or ecological goods and functions. An utilization of the subsurface for energy storage therefore requires an adequate system and process understanding for the evaluation and assessment of possible impacts of specific storage operations on other types of subsurface use, the affected environment and protected entities. This contribution presents the framework of the ANGUS+ project, in which tools and methods are developed for these types of assessments. Synthetic but still realistic scenarios of geological energy storage are derived and parameterized for representative North German storage sites by data acquisition and evaluation, and experimental work. Coupled numerical hydraulic, thermal, mechanical and reactive transport (THMC) simulation tools are developed and applied to simulate the energy storage and subsurface usage scenarios, which are analyzed for an assessment and generalization of the imposed THMC-processes, mutual effects and influences on protected entities. The scenario analyses allow the deduction of monitoring concepts as well as a first methodology for large scale spatial planning of the geological subsurface. This concept is illustrated for different storage options and their impacts in space and time.

Study of Kapton Degradation under Simulated Shuttle Environment

NASA Technical Reports Server (NTRS)

Eck, T. G.; Hoffman, R. W.

1985-01-01

Weight loss and severe degradation of the surface of Kapton that occurs in low Earth orbit is studied. Atomic oxygen, the major ambient species at low Earth altitude and incident with approximately 5 eV energy in ram conditions, is the primary suspect, but a thorough study of oxygen-Kapton interactions has not yet been carried out. A low-energy ion source is used to simulate the shuttle low Earth orbit environment. This source, together with diagnostic tools including surface analysis and mass spectroscopic capability, is being used to carry out experiments from which quantum yields may be obtained.

Predicting Formation Damage in Aquifer Thermal Energy Storage Systems Utilizing a Coupled Hydraulic-Thermal-Chemical Reservoir Model

NASA Astrophysics Data System (ADS)

Müller, Daniel; Regenspurg, Simona; Milsch, Harald; Blöcher, Guido; Kranz, Stefan; Saadat, Ali

2014-05-01

In aquifer thermal energy storage (ATES) systems, large amounts of energy can be stored by injecting hot water into deep or intermediate aquifers. In a seasonal production-injection cycle, water is circulated through a system comprising the porous aquifer, a production well, a heat exchanger and an injection well. This process involves large temperature and pressure differences, which shift chemical equilibria and introduce or amplify mechanical processes. Rock-fluid interaction such as dissolution and precipitation or migration and deposition of fine particles will affect the hydraulic properties of the porous medium and may lead to irreversible formation damage. In consequence, these processes determine the long-term performance of the ATES system and need to be predicted to ensure the reliability of the system. However, high temperature and pressure gradients and dynamic feedback cycles pose challenges on predicting the influence of the relevant processes. Within this study, a reservoir model comprising a coupled hydraulic-thermal-chemical simulation was developed based on an ATES demonstration project located in the city of Berlin, Germany. The structural model was created with Petrel, based on data available from seismic cross-sections and wellbores. The reservoir simulation was realized by combining the capabilities of multiple simulation tools. For the reactive transport model, COMSOL Multiphysics (hydraulic-thermal) and PHREEQC (chemical) were combined using the novel interface COMSOL_PHREEQC, developed by Wissmeier & Barry (2011). It provides a MATLAB-based coupling interface between both programs. Compared to using COMSOL's built-in reactive transport simulator, PHREEQC additionally calculates adsorption and reaction kinetics and allows the selection of different activity coefficient models in the database. The presented simulation tool will be able to predict the most important aspects of hydraulic, thermal and chemical transport processes relevant to formation damage in ATES systems. We would like to present preliminary results of the structural reservoir model and the hydraulic-thermal-chemical coupling for the demonstration site. Literature: Wissmeier, L. and Barry, D.A., 2011. Simulation tool for variably saturated flow with comprehensive geochemical reactions in two- and three-dimensional domains. Environmental Modelling & Software 26, 210-218.

Scout: An Impact Analysis Tool for Building Energy-Efficiency Technologies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harris, Chioke; Langevin, Jared; Roth, Amir

Evaluating the national impacts of candidate U.S. building energy-efficiency technologies has historically been difficult for organizations with large energy efficiency portfolios. In particular, normalizing results from technology-specific impact studies is time-consuming when those studies do not use comparable assumptions about the underlying building stock. To equitably evaluate its technology research, development, and deployment portfolio, the U.S. Department of Energy's Building Technologies Office has developed Scout, a software tool that quantitatively assesses the energy and CO2 impacts of building energy-efficiency measures on the national building stock. Scout efficiency measures improve upon the unit performance and/or lifetime operational costs of an equipmentmore » stock baseline that is determined from the U.S. Energy Information Administration Annual Energy Outlook (AEO). Scout measures are characterized by a market entry and exit year, unit performance level, cost, and lifetime. To evaluate measures on a consistent basis, Scout uses EnergyPlus simulation on prototype building models to translate measure performance specifications to whole-building energy savings; these savings impacts are then extended to a national scale using floor area weighting factors. Scout represents evolution in the building stock over time using AEO projections for new construction, retrofit, and equipment replacements, and competes technologies within market segments under multiple adoption scenarios. Scout and its efficiency measures are open-source, as is the EnergyPlus whole building simulation framework that is used to evaluate measure performance. The program is currently under active development and will be formally released once an initial set of measures has been analyzed and reviewed.« less

Maestro: an orchestration framework for large-scale WSN simulations.

PubMed

Riliskis, Laurynas; Osipov, Evgeny

2014-03-18

Contemporary wireless sensor networks (WSNs) have evolved into large and complex systems and are one of the main technologies used in cyber-physical systems and the Internet of Things. Extensive research on WSNs has led to the development of diverse solutions at all levels of software architecture, including protocol stacks for communications. This multitude of solutions is due to the limited computational power and restrictions on energy consumption that must be accounted for when designing typical WSN systems. It is therefore challenging to develop, test and validate even small WSN applications, and this process can easily consume significant resources. Simulations are inexpensive tools for testing, verifying and generally experimenting with new technologies in a repeatable fashion. Consequently, as the size of the systems to be tested increases, so does the need for large-scale simulations. This article describes a tool called Maestro for the automation of large-scale simulation and investigates the feasibility of using cloud computing facilities for such task. Using tools that are built into Maestro, we demonstrate a feasible approach for benchmarking cloud infrastructure in order to identify cloud Virtual Machine (VM)instances that provide an optimal balance of performance and cost for a given simulation.

Maestro: An Orchestration Framework for Large-Scale WSN Simulations

PubMed Central

Riliskis, Laurynas; Osipov, Evgeny

2014-01-01

Contemporary wireless sensor networks (WSNs) have evolved into large and complex systems and are one of the main technologies used in cyber-physical systems and the Internet of Things. Extensive research on WSNs has led to the development of diverse solutions at all levels of software architecture, including protocol stacks for communications. This multitude of solutions is due to the limited computational power and restrictions on energy consumption that must be accounted for when designing typical WSN systems. It is therefore challenging to develop, test and validate even small WSN applications, and this process can easily consume significant resources. Simulations are inexpensive tools for testing, verifying and generally experimenting with new technologies in a repeatable fashion. Consequently, as the size of the systems to be tested increases, so does the need for large-scale simulations. This article describes a tool called Maestro for the automation of large-scale simulation and investigates the feasibility of using cloud computing facilities for such task. Using tools that are built into Maestro, we demonstrate a feasible approach for benchmarking cloud infrastructure in order to identify cloud Virtual Machine (VM)instances that provide an optimal balance of performance and cost for a given simulation. PMID:24647123

The surgical ensemble: choreography as a simulation and training tool.

PubMed

Satava, Richard M; Hunter, Anne Marie

2011-09-01

Team training and interprofessional training have recently emerged as critical new simulations that enhance performance by coordinating communication, leadership, professional, and, to a certain extent, technical skills. In describing these new training tools, the term choreography has been loosely used, but no critical appraisal of the role of the science of choreography has been applied to a surgical procedure. By analogy, the surgical team, including anesthetists, surgeons, nurses, and technicians, constitutes a complete ensemble, whose physical actions and interactions constitute the "performance of surgery." There are very specific "elements" (tools) that are basic to choreography, such as space, timing, rhythm, energy, cues, transitions, and especially rehearsal. This review explores whether such a metaphor is appropriate and the possibility of applying the science of choreography to the surgical team in the operating theater.

Constructing Cross-Linked Polymer Networks Using Monte Carlo Simulated Annealing Technique for Atomistic Molecular Simulations

DTIC Science & Technology

2014-10-01

the angles and dihedrals that are truly unique will be indicated by the user by editing NewAngleTypesDump and NewDihedralTypesDump. The program ...Atomistic Molecular Simulations 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) Robert M Elder, Timothy W Sirk, and...Antechamber program in Assisted Model Building with Energy Refinement (AMBER) Tools to assign partial charges (using the Austin Model 1 [AM1]-bond charge

Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection

NASA Astrophysics Data System (ADS)

Cox, Courtney E.; Phifer, Jeremy R.; Ferreira da Silva, Larissa; Gonçalves Nogueira, Gabriel; Ley, Ryan T.; O'Loughlin, Elizabeth J.; Pereira Barbosa, Ana Karolyne; Rygelski, Brett T.; Paluch, Andrew S.

2017-02-01

Solubility parameter based methods have long been a valuable tool for solvent formulation and selection. Of these methods, the MOdified Separation of Cohesive Energy Density (MOSCED) has recently been shown to correlate well the equilibrium solubility of multifunctional non-electrolyte solids. However, before it can be applied to a novel solute, a limited amount of reference solubility data is required to regress the necessary MOSCED parameters. Here we demonstrate for the solutes methylparaben, ethylparaben, propylparaben, butylparaben, lidocaine and ephedrine how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here the SMD or SM8 solvation model, can instead be used to generate the necessary reference data, resulting in a predictive flavor of MOSCED. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. We find the method is able to well correlate the (mole fraction) equilibrium solubility in non-aqueous solvents over four orders of magnitude with good quantitative agreement.

Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection.

PubMed

Cox, Courtney E; Phifer, Jeremy R; Ferreira da Silva, Larissa; Gonçalves Nogueira, Gabriel; Ley, Ryan T; O'Loughlin, Elizabeth J; Pereira Barbosa, Ana Karolyne; Rygelski, Brett T; Paluch, Andrew S

2017-02-01

Solubility parameter based methods have long been a valuable tool for solvent formulation and selection. Of these methods, the MOdified Separation of Cohesive Energy Density (MOSCED) has recently been shown to correlate well the equilibrium solubility of multifunctional non-electrolyte solids. However, before it can be applied to a novel solute, a limited amount of reference solubility data is required to regress the necessary MOSCED parameters. Here we demonstrate for the solutes methylparaben, ethylparaben, propylparaben, butylparaben, lidocaine and ephedrine how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here the SMD or SM8 solvation model, can instead be used to generate the necessary reference data, resulting in a predictive flavor of MOSCED. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. We find the method is able to well correlate the (mole fraction) equilibrium solubility in non-aqueous solvents over four orders of magnitude with good quantitative agreement.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilson, Eric J

The ResStock analysis tool is helping states, municipalities, utilities, and manufacturers identify which home upgrades save the most energy and money. Across the country there's a vast diversity in the age, size, construction practices, installed equipment, appliances, and resident behavior of the housing stock, not to mention the range of climates. These variations have hindered the accuracy of predicting savings for existing homes. Researchers at the National Renewable Energy Laboratory (NREL) developed ResStock. It's a versatile tool that takes a new approach to large-scale residential energy analysis by combining: large public and private data sources, statistical sampling, detailed subhourly buildingmore » simulations, high-performance computing. This combination achieves unprecedented granularity and most importantly - accuracy - in modeling the diversity of the single-family housing stock.« less

Designs for Risk Evaluation and Management

DOE Office of Scientific and Technical Information (OSTI.GOV)

The Designs for Risk Evaluation and Management (DREAM) tool was developed as part of the effort to quantify the risk of geologic storage of carbon dioxide (CO 2) under the U.S. Department of Energy's National Risk Assessment Partnership (NRAP). DREAM is an optimization tool created to identify optimal monitoring schemes that minimize the time to first detection of CO 2 leakage from a subsurface storage formation. DREAM acts as a post-processer on user-provided output from subsurface leakage simulations. While DREAM was developed for CO 2 leakage scenarios, it is applicable to any subsurface leakage simulation of the same output format.more » The DREAM tool is comprised of three main components: (1) a Java wizard used to configure and execute the simulations, (2) a visualization tool to view the domain space and optimization results, and (3) a plotting tool used to analyze the results. A secondary Java application is provided to aid users in converting common American Standard Code for Information Interchange (ASCII) output data to the standard DREAM hierarchical data format (HDF5). DREAM employs a simulated annealing approach that searches the solution space by iteratively mutating potential monitoring schemes built of various configurations of monitoring locations and leak detection parameters. This approach has proven to be orders of magnitude faster than an exhaustive search of the entire solution space. The user's manual illustrates the program graphical user interface (GUI), describes the tool inputs, and includes an example application.« less

Motion of a Janus particle very near a wall

NASA Astrophysics Data System (ADS)

Rashidi, Aidin; Wirth, Christopher L.

2017-12-01

This article describes the simulated Brownian motion of a sphere comprising hemispheres of unequal zeta potential (i.e., "Janus" particle) very near a wall. The simulation tool was developed and used to assist in the methodology development for applying Total Internal Reflection Microscopy (TIRM) to anisotropic particles. Simulations of the trajectory of a Janus sphere with cap density matching that of the base particle very near a boundary were used to construct 3D potential energy landscapes that were subsequently used to infer particle and solution properties, as would be done in a TIRM measurement. Results showed that the potential energy landscape of a Janus sphere has a transition region at the location of the boundary between the two Janus halves, which depended on the relative zeta potential magnitude. The potential energy landscape was fit to accurately obtain the zeta potential of each hemisphere, particle size, minimum potential energy position and electrolyte concentration, or Debye length. We also determined the appropriate orientation bin size and regimes over which the potential energy landscape should be fit to obtain system properties. Our simulations showed that an experiment may require more than 106 observations to obtain a suitable potential energy landscape as a consequence of the multivariable nature of observations for an anisotropic particle. These results illustrate important considerations for conducting TIRM for anisotropic particles.

Project Ci-Nergy Towards AN Integrated Energy Urban Planning System from a Data Modelling and System Architecture Perspective

NASA Astrophysics Data System (ADS)

Agugiaro, G.; Robineau, J.-L.; Rodrigues, P.

2017-09-01

Growing urbanisation, its related environmental impacts, and social inequalities in cities are challenges requiring a holistic urban planning perspective that takes into account the different aspects of sustainable development. One crucial point is to reconcile urban planning with environmental targets, which include decreasing energy demand and CO2 emissions, and increasing the share of renewable energy. Within this context, the project CI-NERGY aims to develop urban energy modelling, simulation and optimisation methods and tools to support decision making in urban planning. However, there are several barriers to the implementation of such tools, such as: fragmentation of involved disciplines, different stakeholders, multiplicity of scales in a city and extreme heterogeneity of data regarding all the processes to be addressed. Project CI-NERGY aims, among other goals, at overcoming these barriers, and focuses on two case study cities, Geneva in Switzerland and Vienna in Austria. In particular, project CI-NERGY faces several challenges starting with different cities, heterogeneous data sources and simulation tools, diverse user groups and their individual needs. This paper describes the experiences gathered during the project. After giving a brief overview of the project, the two case study cities, Geneva and Vienna, are briefly presented, and the focus shifts then on overall system architecture of the project, ranging from urban data modelling topics to the implementation of a Service-Oriented Architecture. Some of the challenges faced, the solutions found, as well some plans for future improvements are described and commented.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Han, S; Ji, Y; Kim, K

Purpose: A diagnostics Multileaf Collimator (MLC) was designed for diagnostic radiography dose reduction. Monte Carlo simulation was used to evaluate efficiency of shielding material for producing leaves of Multileaf collimator. Material & Methods: The general radiography unit (Rex-650R, Listem, Korea) was modeling with Monte Carlo simulation (MCNPX, LANL, USA) and we used SRS-78 program to calculate the energy spectrum of tube voltage (80, 100, 120 kVp). The shielding materials was SKD 11 alloy tool steel that is composed of 1.6% carbon(C), 0.4% silicon (Si), 0.6% manganese (Mn), 5% chromium (Cr), 1% molybdenum (Mo), and vanadium (V). The density of itmore » was 7.89 g/m3. We simulated leafs diagnostic MLC using SKD 11 with general radiography unit. We calculated efficiency of diagnostic MLC using tally6 card of MCNPX depending on energy. Results: The diagnostic MLC consisted of 25 individual metal shielding leaves on both sides, with dimensions of 10 × 0.5 × 0.5 cm3. The leaves of MLC were controlled by motors positioned on both sides of the MLC. According to energy (tube voltage), the shielding efficiency of MLC in Monte Carlo simulation was 99% (80 kVp), 96% (100 kVp) and 93% (120 kVp). Conclusion: We certified efficiency of diagnostic MLC fabricated from SKD11 alloy tool steel. Based on the results, the diagnostic MLC was designed. We will make the diagnostic MLC for dose reduction of diagnostic radiography.« less

The Laser Mega-Joule : LMJ & PETAL status and Program Overview

NASA Astrophysics Data System (ADS)

Miquel, J.-L.; Lion, C.; Vivini, P.

2016-03-01

The laser Megajoule (LMJ), developed by the French Commissariat à l'Energie Atomique et aux Energies Alternatives (CEA), will be a cornerstone of the French Simulation Program, which combines improvement of physics models, high performance numerical simulation, and experimental validation. The LMJ facility is under construction at CEA CESTA near Bordeaux and will provide the experimental capabilities to study High-Energy Density Physics (HEDP). One of its goals is to obtain ignition and burn of DT-filled capsules imploded, through indirect drive scheme, inside rugby-shape hohlraum. The PETAL project consists in the addition of one short-pulse (ps) ultra-high-power, high-energy beam (kJ) to the LMJ facility. PETAL will offer a combination of a very high intensity multi-petawatt beam, synchronized with the nanosecond beams of the LMJ. This combination will expand the LMJ experimental field on HEDP. This paper presents an update of LMJ & PETAL status, together with the development of the overall program including targets, plasma diagnostics and simulation tools.

Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulations

PubMed Central

König, Gerhard; Brooks, Bernard R.

2014-01-01

Background Free energy simulations are an important tool in the arsenal of computational biophysics, allowing the calculation of thermodynamic properties of binding or enzymatic reactions. This paper introduces methods to increase the accuracy and precision of free energy calculations by calculating the free energy costs of constraints during post-processing. The primary purpose of employing constraints for these free energy methods is to increase the phase space overlap between ensembles, which is required for accuracy and convergence. Methods The free energy costs of applying or removing constraints are calculated as additional explicit steps in the free energy cycle. The new techniques focus on hard degrees of freedom and use both gradients and Hessian estimation. Enthalpy, vibrational entropy, and Jacobian free energy terms are considered. Results We demonstrate the utility of this method with simple classical systems involving harmonic and anharmonic oscillators, four-atomic benchmark systems, an alchemical mutation of ethane to methanol, and free energy simulations between alanine and serine. The errors for the analytical test cases are all below 0.0007 kcal/mol, and the accuracy of the free energy results of ethane to methanol is improved from 0.15 to 0.04 kcal/mol. For the alanine to serine case, the phase space overlaps of the unconstrained simulations range between 0.15 and 0.9%. The introduction of constraints increases the overlap up to 2.05%. On average, the overlap increases by 94% relative to the unconstrained value and precision is doubled. Conclusions The approach reduces errors arising from constraints by about an order of magnitude. Free energy simulations benefit from the use of constraints through enhanced convergence and higher precision. General Significance The primary utility of this approach is to calculate free energies for systems with disparate energy surfaces and bonded terms, especially in multi-scale molecular mechanics/quantum mechanics simulations. PMID:25218695

Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulations.

PubMed

König, Gerhard; Brooks, Bernard R

2015-05-01

Free energy simulations are an important tool in the arsenal of computational biophysics, allowing the calculation of thermodynamic properties of binding or enzymatic reactions. This paper introduces methods to increase the accuracy and precision of free energy calculations by calculating the free energy costs of constraints during post-processing. The primary purpose of employing constraints for these free energy methods is to increase the phase space overlap between ensembles, which is required for accuracy and convergence. The free energy costs of applying or removing constraints are calculated as additional explicit steps in the free energy cycle. The new techniques focus on hard degrees of freedom and use both gradients and Hessian estimation. Enthalpy, vibrational entropy, and Jacobian free energy terms are considered. We demonstrate the utility of this method with simple classical systems involving harmonic and anharmonic oscillators, four-atomic benchmark systems, an alchemical mutation of ethane to methanol, and free energy simulations between alanine and serine. The errors for the analytical test cases are all below 0.0007kcal/mol, and the accuracy of the free energy results of ethane to methanol is improved from 0.15 to 0.04kcal/mol. For the alanine to serine case, the phase space overlaps of the unconstrained simulations range between 0.15 and 0.9%. The introduction of constraints increases the overlap up to 2.05%. On average, the overlap increases by 94% relative to the unconstrained value and precision is doubled. The approach reduces errors arising from constraints by about an order of magnitude. Free energy simulations benefit from the use of constraints through enhanced convergence and higher precision. The primary utility of this approach is to calculate free energies for systems with disparate energy surfaces and bonded terms, especially in multi-scale molecular mechanics/quantum mechanics simulations. This article is part of a Special Issue entitled Recent developments of molecular dynamics. Published by Elsevier B.V.

XIMPOL: a new x-ray polarimetry observation-simulation and analysis framework

NASA Astrophysics Data System (ADS)

Omodei, Nicola; Baldini, Luca; Pesce-Rollins, Melissa; di Lalla, Niccolò

2017-08-01

We present a new simulation framework, XIMPOL, based on the python programming language and the Scipy stack, specifically developed for X-ray polarimetric applications. XIMPOL is not tied to any specific mission or instrument design and is meant to produce fast and yet realistic observation-simulations, given as basic inputs: (i) an arbitrary source model including morphological, temporal, spectral and polarimetric information, and (ii) the response functions of the detector under study, i.e., the effective area, the energy dispersion, the point-spread function and the modulation factor. The format of the response files is OGIP compliant, and the framework has the capability of producing output files that can be directly fed into the standard visualization and analysis tools used by the X-ray community, including XSPEC which make it a useful tool not only for simulating physical systems, but also to develop and test end-to-end analysis chains.

Measurements, modeling, and simulation of semiconductor/gate dielectric defects using random telegraph signals

NASA Astrophysics Data System (ADS)

Nour, Mohamed

Constructing an effective statistical model and a simulation tool that can predict the phenomenon of random telegraph signals (RTS) is the objective of this work. The continuous scaling down of metal oxide -- semiconductor field effect transistors (MOSFETs) makes charging/discharging traps(s) located at the silicon/silicon dioxide interface or deep in the oxide bulk by mobile charge(s) a more pronounced problem for both analog and digital applications. The intent of this work is to develop an RTS statistical model and a simulation tool based on first principles and supported by extensive experimental data. The newly developed RTS statistical model and its simulation tool should be able to replicate and predict the RTS in time and frequency domains. First, room temperature RTS measurements are performed which provide limited information about the trap. They yield the extraction of some trap and RTS characteristics such as average capture and emission times associated with RTS traces, trap position in the oxide with respect to the Si/SiO 2 interface and along the channel with respect to the source, capture cross section, and trap energies in the Si and SiO2 band -- gaps. Variable temperature measurements, on the other hand, yield much more valuable information. Variable temperature RTS measurements from room temperature down to 80 K were performed, with the MOSFET biased from threshold voltage to strong inversion, in the linear and saturation regions. Variable temperature RTS measurements yield the extraction of trap characteristics such as capture cross -- section prefactor, capture and emission activation energies, change in entropy and enthalpy, and relaxation energy associated with a trap from which the nature and origin of a defect center can be identified. The newly developed Random Telegraph Signals Simulation (RTSSIM) is based on several physical principles and mechanisms e.g. (1) capturing and emitting a mobile charge from and to the channel is governed by phonon- assisted- tunneling, (2) traps only within a few kBT of the Fermi energy level are considered electrically active, (3) trap density is taken as U -- shaped in energy in the silicon band-gap, (4) device scalability is accounted for, (5) and temperature dependence of all parameters is considered. RTSSIM reconstructs the RTS traces in time domain from which the power spectral density (PSD) is evaluated. If there is 20 or more active traps, RTSSIM evaluates the PSD from the superposition of the RTS spectra. RTSSIM extracts RTS and trap characteristics from the simulated RTS data and outputs them to MS Excel files for further analyses and study. The novelty of this work is: (1) it is the first time quantum trap states have been accurately assigned to each switching level in a complex RTS corresponding to dependently and independently interacting traps, (2) new physics-based measurement-driven model and simulation tool has been developed for RTS phenomenon in a MOSFET, (3) and it is the first time a species in SiO2 responsible for RTS has been identified through time-domain measurements and extensive analysis using four trap characteristics at the same time.

Annual Report: Carbon Capture Simulation Initiative (CCSI) (30 September 2012)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, David C.; Syamlal, Madhava; Cottrell, Roger

2012-09-30

The Carbon Capture Simulation Initiative (CCSI) is a partnership among national laboratories, industry and academic institutions that is developing and deploying state-of-the-art computational modeling and simulation tools to accelerate the commercialization of carbon capture technologies from discovery to development, demonstration, and ultimately the widespread deployment to hundreds of power plants. The CCSI Toolset will provide end users in industry with a comprehensive, integrated suite of scientifically validated models, with uncertainty quantification (UQ), optimization, risk analysis and decision making capabilities. The CCSI Toolset incorporates commercial and open-source software currently in use by industry and is also developing new software tools asmore » necessary to fill technology gaps identified during execution of the project. Ultimately, the CCSI Toolset will (1) enable promising concepts to be more quickly identified through rapid computational screening of devices and processes; (2) reduce the time to design and troubleshoot new devices and processes; (3) quantify the technical risk in taking technology from laboratory-scale to commercial-scale; and (4) stabilize deployment costs more quickly by replacing some of the physical operational tests with virtual power plant simulations. CCSI is organized into 8 technical elements that fall under two focus areas. The first focus area (Physicochemical Models and Data) addresses the steps necessary to model and simulate the various technologies and processes needed to bring a new Carbon Capture and Storage (CCS) technology into production. The second focus area (Analysis & Software) is developing the software infrastructure to integrate the various components and implement the tools that are needed to make quantifiable decisions regarding the viability of new CCS technologies. CCSI also has an Industry Advisory Board (IAB). By working closely with industry from the inception of the project to identify industrial challenge problems, CCSI ensures that the simulation tools are developed for the carbon capture technologies of most relevance to industry. CCSI is led by the National Energy Technology Laboratory (NETL) and leverages the Department of Energy (DOE) national laboratories' core strengths in modeling and simulation, bringing together the best capabilities at NETL, Los Alamos National Laboratory (LANL), Lawrence Berkeley National Laboratory (LBNL), Lawrence Livermore National Laboratory (LLNL), and Pacific Northwest National Laboratory (PNNL). The CCSI's industrial partners provide representation from the power generation industry, equipment manufacturers, technology providers and engineering and construction firms. The CCSI's academic participants (Carnegie Mellon University, Princeton University, West Virginia University, and Boston University) bring unparalleled expertise in multiphase flow reactors, combustion, process synthesis and optimization, planning and scheduling, and process control techniques for energy processes. During Fiscal Year (FY) 12, CCSI released its first set of computational tools and models. This pre-release, a year ahead of the originally planned first release, is the result of intense industry interest in getting early access to the tools and the phenomenal progress of the CCSI technical team. These initial components of the CCSI Toolset provide new models and computational capabilities that will accelerate the commercial development of carbon capture technologies as well as related technologies, such as those found in the power, refining, chemicals, and gas production industries. The release consists of new tools for process synthesis and optimization to help identify promising concepts more quickly, new physics-based models of potential capture equipment and processes that will reduce the time to design and troubleshoot new systems, a framework to quantify the uncertainty of model predictions, and various enabling tools that provide new capabilities such as creating reduced order models (ROMs) from reacting multiphase flow simulations and running thousands of process simulations concurrently for optimization and UQ.« less

Measurement of antiproton annihilation on Cu, Ag and Au with emulsion films

NASA Astrophysics Data System (ADS)

Aghion, S.; Amsler, C.; Ariga, A.; Ariga, T.; Bonomi, G.; Bräunig, P.; Brusa, R. S.; Cabaret, L.; Caccia, M.; Caravita, R.; Castelli, F.; Cerchiari, G.; Comparat, D.; Consolati, G.; Demetrio, A.; Di Noto, L.; Doser, M.; Ereditato, A.; Evans, C.; Ferragut, R.; Fesel, J.; Fontana, A.; Gerber, S.; Giammarchi, M.; Gligorova, A.; Guatieri, F.; Haider, S.; Hinterberger, A.; Holmestad, H.; Huse, T.; Kawada, J.; Kellerbauer, A.; Kimura, M.; Krasnický, D.; Lagomarsino, V.; Lansonneur, P.; Lebrun, P.; Malbrunot, C.; Mariazzi, S.; Matveev, V.; Mazzotta, Z.; Müller, S. R.; Nebbia, G.; Nedelec, P.; Oberthaler, M.; Pacifico, N.; Pagano, D.; Penasa, L.; Petracek, V.; Pistillo, C.; Prelz, F.; Prevedelli, M.; Ravelli, L.; Rienaecker, B.; RØhne, O. M.; Rotondi, A.; Sacerdoti, M.; Sandaker, H.; Santoro, R.; Scampoli, P.; Simon, M.; Smestad, L.; Sorrentino, F.; Testera, G.; Tietje, I. C.; Vamosi, S.; Vladymyrov, M.; Widmann, E.; Yzombard, P.; Zimmer, C.; Zmeskal, J.; Zurlo, N.

2017-04-01

The characteristics of low energy antiproton annihilations on nuclei (e.g. hadronization and product multiplicities) are not well known, and Monte Carlo simulation packages that use different models provide different descriptions of the annihilation events. In this study, we measured the particle multiplicities resulting from antiproton annihilations on nuclei. The results were compared with predictions obtained using different models in the simulation tools GEANT4 and FLUKA. For this study, we exposed thin targets (Cu, Ag and Au) to a very low energy antiproton beam from CERN's Antiproton Decelerator, exploiting the secondary beamline available in the AEgIS experimental zone. The antiproton annihilation products were detected using emulsion films developed at the Laboratory of High Energy Physics in Bern, where they were analysed at the automatic microscope facility. The fragment multiplicity measured in this study is in good agreement with results obtained with FLUKA simulations for both minimally and heavily ionizing particles.

A novel method for predicting the power outputs of wave energy converters

NASA Astrophysics Data System (ADS)

Wang, Yingguang

2018-03-01

This paper focuses on realistically predicting the power outputs of wave energy converters operating in shallow water nonlinear waves. A heaving two-body point absorber is utilized as a specific calculation example, and the generated power of the point absorber has been predicted by using a novel method (a nonlinear simulation method) that incorporates a second order random wave model into a nonlinear dynamic filter. It is demonstrated that the second order random wave model in this article can be utilized to generate irregular waves with realistic crest-trough asymmetries, and consequently, more accurate generated power can be predicted by subsequently solving the nonlinear dynamic filter equation with the nonlinearly simulated second order waves as inputs. The research findings demonstrate that the novel nonlinear simulation method in this article can be utilized as a robust tool for ocean engineers in their design, analysis and optimization of wave energy converters.

Interaction and Impact Studies for Distributed Energy Resource, Transactive Energy, and Electric Grid, using High Performance Computing ?based Modeling and Simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kelley, B. M.

The electric utility industry is undergoing significant transformations in its operation model, including a greater emphasis on automation, monitoring technologies, and distributed energy resource management systems (DERMS). With these changes and new technologies, while driving greater efficiencies and reliability, these new models may introduce new vectors of cyber attack. The appropriate cybersecurity controls to address and mitigate these newly introduced attack vectors and potential vulnerabilities are still widely unknown and performance of the control is difficult to vet. This proposal argues that modeling and simulation (M&S) is a necessary tool to address and better understand these problems introduced by emergingmore » technologies for the grid. M&S will provide electric utilities a platform to model its transmission and distribution systems and run various simulations against the model to better understand the operational impact and performance of cybersecurity controls.« less

GMXPBSA 2.0: A GROMACS tool to perform MM/PBSA and computational alanine scanning

NASA Astrophysics Data System (ADS)

Paissoni, C.; Spiliotopoulos, D.; Musco, G.; Spitaleri, A.

2014-11-01

GMXPBSA 2.0 is a user-friendly suite of Bash/Perl scripts for streamlining MM/PBSA calculations on structural ensembles derived from GROMACS trajectories, to automatically calculate binding free energies for protein-protein or ligand-protein complexes. GMXPBSA 2.0 is flexible and can easily be customized to specific needs. Additionally, it performs computational alanine scanning (CAS) to study the effects of ligand and/or receptor alanine mutations on the free energy of binding. Calculations require only for protein-protein or protein-ligand MD simulations. GMXPBSA 2.0 performs different comparative analysis, including a posteriori generation of alanine mutants of the wild-type complex, calculation of the binding free energy values of the mutant complexes and comparison of the results with the wild-type system. Moreover, it compares the binding free energy of different complexes trajectories, allowing the study the effects of non-alanine mutations, post-translational modifications or unnatural amino acids on the binding free energy of the system under investigation. Finally, it can calculate and rank relative affinity to the same receptor utilizing MD simulations of proteins in complex with different ligands. In order to dissect the different MM/PBSA energy contributions, including molecular mechanic (MM), electrostatic contribution to solvation (PB) and nonpolar contribution to solvation (SA), the tool combines two freely available programs: the MD simulations software GROMACS and the Poisson-Boltzmann equation solver APBS. All the calculations can be performed in single or distributed automatic fashion on a cluster facility in order to increase the calculation by dividing frames across the available processors. The program is freely available under the GPL license.

Modeling and Simulation Roadmap to Enhance Electrical Energy Security of U.S. Naval Bases

DTIC Science & Technology

2012-03-01

evaluating power system architectures and technologies and, therefore, can become a valuable tool for the implementation of the described plan for Navy...a well validated and consistent process for evaluating power system architectures and technologies and, therefore, can be a valuable tool for the...process for evaluating power system architectures and component technologies is needed to support the development and implementation of these new

SU-E-T-25: Real Time Simulator for Designing Electron Dual Scattering Foil Systems.

PubMed

Carver, R; Hogstrom, K; Price, M; Leblanc, J; Harris, G

2012-06-01

To create a user friendly, accurate, real time computer simulator to facilitate the design of dual foil scattering systems for electron beams on radiotherapy accelerators. The simulator should allow for a relatively quick, initial design that can be refined and verified with subsequent Monte Carlo (MC) calculations and measurements. The simulator consists of an analytical algorithm for calculating electron fluence and a graphical user interface (GUI) C++ program. The algorithm predicts electron fluence using Fermi-Eyges multiple Coulomb scattering theory with a refined Moliere formalism for scattering powers. The simulator also estimates central-axis x-ray dose contamination from the dual foil system. Once the geometry of the beamline is specified, the simulator allows the user to continuously vary primary scattering foil material and thickness, secondary scattering foil material and Gaussian shape (thickness and sigma), and beam energy. The beam profile and x-ray contamination are displayed in real time. The simulator was tuned by comparison of off-axis electron fluence profiles with those calculated using EGSnrc MC. Over the energy range 7-20 MeV and using present foils on the Elekta radiotherapy accelerator, the simulator profiles agreed to within 2% of MC profiles from within 20 cm of the central axis. The x-ray contamination predictions matched measured data to within 0.6%. The calculation time was approximately 100 ms using a single processor, which allows for real-time variation of foil parameters using sliding bars. A real time dual scattering foil system simulator has been developed. The tool has been useful in a project to redesign an electron dual scattering foil system for one of our radiotherapy accelerators. The simulator has also been useful as an instructional tool for our medical physics graduate students. © 2012 American Association of Physicists in Medicine.

Conformational landscapes of membrane proteins delineated by enhanced sampling molecular dynamics simulations.

PubMed

Harpole, Tyler J; Delemotte, Lucie

2018-04-01

The expansion of computational power, better parameterization of force fields, and the development of novel algorithms to enhance the sampling of the free energy landscapes of proteins have allowed molecular dynamics (MD) simulations to become an indispensable tool to understand the function of biomolecules. The temporal and spatial resolution of MD simulations allows for the study of a vast number of processes of interest. Here, we review the computational efforts to uncover the conformational free energy landscapes of a subset of membrane proteins: ion channels, transporters and G-protein coupled receptors. We focus on the various enhanced sampling techniques used to study these questions, how the conclusions come together to build a coherent picture, and the relationship between simulation outcomes and experimental observables. Copyright © 2017 Elsevier B.V. All rights reserved.

On a simulation study for reliable and secured smart grid communications

NASA Astrophysics Data System (ADS)

Mallapuram, Sriharsha; Moulema, Paul; Yu, Wei

2015-05-01

Demand response is one of key smart grid applications that aims to reduce power generation at peak hours and maintain a balance between supply and demand. With the support of communication networks, energy consumers can become active actors in the energy management process by adjusting or rescheduling their electricity usage during peak hours based on utilities pricing incentives. Nonetheless, the integration of communication networks expose the smart grid to cyber-attacks. In this paper, we developed a smart grid simulation test-bed and designed evaluation scenarios. By leveraging the capabilities of Matlab and ns-3 simulation tools, we conducted a simulation study to evaluate the impact of cyber-attacks on demand response application. Our data shows that cyber-attacks could seriously disrupt smart grid operations, thus confirming the need of secure and resilient communication networks for supporting smart grid operations.

Towards the Integration of APECS with VE-Suite to Create a Comprehensive Virtual Engineering Environment

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCorkle, D.; Yang, C.; Jordan, T.

2007-06-01

Modeling and simulation tools are becoming pervasive in the process engineering practice of designing advanced power generation facilities. These tools enable engineers to explore many what-if scenarios before cutting metal or constructing a pilot scale facility. While such tools enable investigation of crucial plant design aspects, typical commercial process simulation tools such as Aspen Plus®, gPROMS®, and HYSYS® still do not explore some plant design information, including computational fluid dynamics (CFD) models for complex thermal and fluid flow phenomena, economics models for policy decisions, operational data after the plant is constructed, and as-built information for use in as-designed models. Softwaremore » tools must be created that allow disparate sources of information to be integrated if environments are to be constructed where process simulation information can be accessed. At the Department of Energy’s (DOE) National Energy Technology Laboratory (NETL), the Advanced Process Engineering Co-Simulator (APECS) has been developed as an integrated software suite that combines process simulation (e.g., Aspen Plus) and high-fidelity equipment simulation (e.g., Fluent® CFD), together with advanced analysis capabilities including case studies, sensitivity analysis, stochastic simulation for risk/uncertainty analysis, and multi-objective optimization. In this paper, we discuss the initial phases of integrating APECS with the immersive and interactive virtual engineering software, VE-Suite, developed at Iowa State University and Ames Laboratory. VE-Suite utilizes the ActiveX (OLE Automation) controls in Aspen Plus wrapped by the CASI library developed by Reaction Engineering International to run the process simulation and query for unit operation results. This integration permits any application that uses the VE-Open interface to integrate with APECS co-simulations, enabling construction of the comprehensive virtual engineering environment needed for the rapid engineering of advanced power generation facilities.« less

Simulation of in vivo dynamics during robot assisted joint movement.

PubMed

Bobrowitsch, Evgenij; Lorenz, Andrea; Wülker, Nikolaus; Walter, Christian

2014-12-16

Robots are very useful tools in orthopedic research. They can provide force/torque controlled specimen motion with high repeatability and precision. A method to analyze dissipative energy outcome in an entire joint was developed in our group. In a previous study, a sheep knee was flexed while axial load remained constant during the measurement of dissipated energy. We intend to apply this method for the investigation of osteoarthritis. Additionally, the method should be improved by simulation of in vivo knee dynamics. Thus, a new biomechanical testing tool will be developed for analyzing in vitro joint properties after different treatments. Discretization of passive knee flexion was used to construct a complex flexion movement by a robot and simulate altering axial load similar to in vivo sheep knee dynamics described in a previous experimental study. The robot applied an in vivo like axial force profile with high reproducibility during the corresponding knee flexion (total standard deviation of 0.025 body weight (BW)). A total residual error between the in vivo and simulated axial force was 0.16 BW. Posterior-anterior and medio-lateral forces were detected by the robot as a backlash of joint structures. Their curve forms were similar to curve forms of corresponding in vivo measured forces, but in contrast to the axial force, they showed higher total standard deviation of 0.118 and 0.203 BW and higher total residual error of 0.79 and 0.21 BW for posterior-anterior and medio-lateral forces respectively. We developed and evaluated an algorithm for the robotic simulation of complex in vivo joint dynamics using a joint specimen. This should be a new biomechanical testing tool for analyzing joint properties after different treatments.

Workshop on data acquisition and trigger system simulations for high energy physics

DOE Office of Scientific and Technical Information (OSTI.GOV)

NONE

1992-12-31

This report discusses the following topics: DAQSIM: A data acquisition system simulation tool; Front end and DCC Simulations for the SDC Straw Tube System; Simulation of Non-Blocklng Data Acquisition Architectures; Simulation Studies of the SDC Data Collection Chip; Correlation Studies of the Data Collection Circuit & The Design of a Queue for this Circuit; Fast Data Compression & Transmission from a Silicon Strip Wafer; Simulation of SCI Protocols in Modsim; Visual Design with vVHDL; Stochastic Simulation of Asynchronous Buffers; SDC Trigger Simulations; Trigger Rates, DAQ & Online Processing at the SSC; Planned Enhancements to MODSEM II & SIMOBJECT -- anmore » Overview -- R.; DAGAR -- A synthesis system; Proposed Silicon Compiler for Physics Applications; Timed -- LOTOS in a PROLOG Environment: an Algebraic language for Simulation; Modeling and Simulation of an Event Builder for High Energy Physics Data Acquisition Systems; A Verilog Simulation for the CDF DAQ; Simulation to Design with Verilog; The DZero Data Acquisition System: Model and Measurements; DZero Trigger Level 1.5 Modeling; Strategies Optimizing Data Load in the DZero Triggers; Simulation of the DZero Level 2 Data Acquisition System; A Fast Method for Calculating DZero Level 1 Jet Trigger Properties and Physics Input to DAQ Studies.« less

Impulse-Momentum Diagrams

ERIC Educational Resources Information Center

Rosengrant, David

2011-01-01

Multiple representations are a valuable tool to help students learn and understand physics concepts. Furthermore, representations help students learn how to think and act like real scientists. These representations include: pictures, free-body diagrams, energy bar charts, electrical circuits, and, more recently, computer simulations and…

Reducing energy use and emissions through innovative technologies and community designs.

DOT National Transportation Integrated Search

2016-05-01

This project aimed to quantify the impacts of growth and technology strategies at the regional level by using modeling, simulation, and visualization tools, with the overall goal of enhancing livability and sustainability. A key research outcome is t...

Effects of Different Cutting Patterns and Experimental Conditions on the Performance of a Conical Drag Tool

NASA Astrophysics Data System (ADS)

Copur, Hanifi; Bilgin, Nuh; Balci, Cemal; Tumac, Deniz; Avunduk, Emre

2017-06-01

This study aims at determining the effects of single-, double-, and triple-spiral cutting patterns; the effects of tool cutting speeds on the experimental scale; and the effects of the method of yield estimation on cutting performance by performing a set of full-scale linear cutting tests with a conical cutting tool. The average and maximum normal, cutting and side forces; specific energy; yield; and coarseness index are measured and compared in each cutting pattern at a 25-mm line spacing, at varying depths of cut per revolution, and using two cutting speeds on five different rock samples. The results indicate that the optimum specific energy decreases by approximately 25% with an increasing number of spirals from the single- to the double-spiral cutting pattern for the hard rocks, whereas generally little effect was observed for the soft- and medium-strength rocks. The double-spiral cutting pattern appeared to be more effective than the single- or triple-spiral cutting pattern and had an advantage of lower side forces. The tool cutting speed had no apparent effect on the cutting performance. The estimation of the specific energy by the yield based on the theoretical swept area was not significantly different from that estimated by the yield based on the muck weighing, especially for the double- and triple-spiral cutting patterns and with the optimum ratio of line spacing to depth of cut per revolution. This study also demonstrated that the cutterhead and mechanical miner designs, semi-theoretical deterministic computer simulations and empirical performance predictions and optimization models should be based on realistic experimental simulations. Studies should be continued to obtain more reliable results by creating a larger database of laboratory tests and field performance records for mechanical miners using drag tools.

Geomega: MEGAlib's Uniform Geometry and Detector Description Tool for Geant3, MGGPOD, and Geant4

NASA Astrophysics Data System (ADS)

Zoglauer, Andreas C.; Andritschke, R.; Schopper, F.; Wunderer, C. B.

2006-09-01

The Medium Energy Gamma-ray Astronomy library MEGAlib is a set of software tools for the analysis of low to medium energy gamma-ray telescopes, especially Compton telescopes. It comprises all necessary data analysis steps from simulation/measurements via event reconstruction to image reconstruction and enables detailed performance assessments. In the energy range of Compton telescopes (with energy deposits from a few keV up to hundreds of MeV), the Geant Monte-Carlo software packages (Geant3 with its MGGPOD extension as well as Geant4) are widely used. Since each tool has its unique advantages, MEGAlib contains a geometry and detector description library, called Geomega, which allows to use those tools in a uniform way. It incorporates the versatile 3D display facilities available within the ROOT libraries. The same geometry, material, trigger, and detector description can be used for all simulation tools as well as for the later event analysis in the MEGAlib framework. This is done by converting the MEGAlib geometry into the Geant3 or MGGPOD format or directly linking the Geomega library into Geant4. The geometry description can handle most (and can be extended to handle all) volumes common to Geant3, Geant4 and ROOT. In Geomega a list of features is implemented which are especially useful for optimizing detector geometries: It allows to define constants, can handle mathematical operations, enables volume scaling, checks for overlaps of detector volumes, does mass calculations, etc. Used in combination with MEGAlib, Geomega enables discretization, application of detector noise, thresholds, various trigger conditions, defective pixels, etc. The highly modular and completely object-oriented library is written in C++ and based on ROOT. It has been originally developed for the tracking Compton scattering and Pair creation telescope MEGA and has been successfully applied to a wide variety of telescopes, such as ACT, NuSTAR, or GRI.

A study of Kapton degradation under simulated shuttle environment

NASA Technical Reports Server (NTRS)

Eck, T. G.; Hoffman, R. W.

1986-01-01

A system was developed which employs a source of low energy oxygen ion to simulate the shuttle low Earth orbit environment. This source, together with diagnostic tools including surface analysis ans mass spectroscopic capability, was used to measure the dependence of ion energy of the oxygen induced CO signals from pyrolytic graphite and Kapton. For graphite the CO signal was examined at energies ranging form 4.5 to 465 eV and for Kapton from 4.5 to 188 eV. While the relative quantum yields inferred from the data are reasonably precise, there are large uncertainties in the absolute yields because of the assumptions necessary to covert the measured signal strengths to quantum yields. These assumptions are discussed in detail.

Integrated solar energy system optimization

NASA Astrophysics Data System (ADS)

Young, S. K.

1982-11-01

The computer program SYSOPT, intended as a tool for optimizing the subsystem sizing, performance, and economics of integrated wind and solar energy systems, is presented. The modular structure of the methodology additionally allows simulations when the solar subsystems are combined with conventional technologies, e.g., a utility grid. Hourly energy/mass flow balances are computed for interconnection points, yielding optimized sizing and time-dependent operation of various subsystems. The program requires meteorological data, such as insolation, diurnal and seasonal variations, and wind speed at the hub height of a wind turbine, all of which can be taken from simulations like the TRNSYS program. Examples are provided for optimization of a solar-powered (wind turbine and parabolic trough-Rankine generator) desalinization plant, and a design analysis for a solar powered greenhouse.

Recovery Discontinuous Galerkin Jacobian-free Newton-Krylov Method for all-speed flows

DOE Office of Scientific and Technical Information (OSTI.GOV)

HyeongKae Park; Robert Nourgaliev; Vincent Mousseau

2008-07-01

There is an increasing interest to develop the next generation simulation tools for the advanced nuclear energy systems. These tools will utilize the state-of-art numerical algorithms and computer science technology in order to maximize the predictive capability, support advanced reactor designs, reduce uncertainty and increase safety margins. In analyzing nuclear energy systems, we are interested in compressible low-Mach number, high heat flux flows with a wide range of Re, Ra, and Pr numbers. Under these conditions, the focus is placed on turbulent heat transfer, in contrast to other industries whose main interest is in capturing turbulent mixing. Our objective ismore » to develop singlepoint turbulence closure models for large-scale engineering CFD code, using Direct Numerical Simulation (DNS) or Large Eddy Simulation (LES) tools, requireing very accurate and efficient numerical algorithms. The focus of this work is placed on fully-implicit, high-order spatiotemporal discretization based on the discontinuous Galerkin method solving the conservative form of the compressible Navier-Stokes equations. The method utilizes a local reconstruction procedure derived from weak formulation of the problem, which is inspired by the recovery diffusion flux algorithm of van Leer and Nomura [?] and by the piecewise parabolic reconstruction [?] in the finite volume method. The developed methodology is integrated into the Jacobianfree Newton-Krylov framework [?] to allow a fully-implicit solution of the problem.« less

IFC BIM-Based Methodology for Semi-Automated Building Energy Performance Simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bazjanac, Vladimir

2008-07-01

Building energy performance (BEP) simulation is still rarely used in building design, commissioning and operations. The process is too costly and too labor intensive, and it takes too long to deliver results. Its quantitative results are not reproducible due to arbitrary decisions and assumptions made in simulation model definition, and can be trusted only under special circumstances. A methodology to semi-automate BEP simulation preparation and execution makes this process much more effective. It incorporates principles of information science and aims to eliminate inappropriate human intervention that results in subjective and arbitrary decisions. This is achieved by automating every part ofmore » the BEP modeling and simulation process that can be automated, by relying on data from original sources, and by making any necessary data transformation rule-based and automated. This paper describes the new methodology and its relationship to IFC-based BIM and software interoperability. It identifies five steps that are critical to its implementation, and shows what part of the methodology can be applied today. The paper concludes with a discussion of application to simulation with EnergyPlus, and describes data transformation rules embedded in the new Geometry Simplification Tool (GST).« less

METAGUI. A VMD interface for analyzing metadynamics and molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Biarnés, Xevi; Pietrucci, Fabio; Marinelli, Fabrizio; Laio, Alessandro

2012-01-01

We present a new computational tool, METAGUI, which extends the VMD program with a graphical user interface that allows constructing a thermodynamic and kinetic model of a given process simulated by large-scale molecular dynamics. The tool is specially designed for analyzing metadynamics based simulations. The huge amount of diverse structures generated during such a simulation is partitioned into a set of microstates (i.e. structures with similar values of the collective variables). Their relative free energies are then computed by a weighted-histogram procedure and the most relevant free energy wells are identified by diagonalization of the rate matrix followed by a commitor analysis. All this procedure leads to a convenient representation of the metastable states and long-time kinetics of the system which can be compared with experimental data. The tool allows to seamlessly switch between a collective variables space representation of microstates and their atomic structure representation, which greatly facilitates the set-up and analysis of molecular dynamics simulations. METAGUI is based on the output format of the PLUMED plugin, making it compatible with a number of different molecular dynamics packages like AMBER, NAMD, GROMACS and several others. The METAGUI source files can be downloaded from the PLUMED web site ( http://www.plumed-code.org). Program summaryProgram title: METAGUI Catalogue identifier: AEKH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 117 545 No. of bytes in distributed program, including test data, etc.: 8 516 203 Distribution format: tar.gz Programming language: TK/TCL, Fortran Computer: Any computer with a VMD installation and capable of running an executable produced by a gfortran compiler Operating system: Linux, Unix OS-es RAM: 1 073 741 824 bytes Classification: 23 External routines: A VMD installation ( http://www.ks.uiuc.edu/Research/vmd/) Nature of problem: Extract thermodynamic data and build a kinetic model of a given process simulated by metadynamics or molecular dynamics simulations, and provide this information on a dual representation that allows navigating and exploring the molecular structures corresponding to each point along the multi-dimensional free energy hypersurface. Solution method: Graphical-user interface linked to VMD that clusterizes the simulation trajectories in the space of a set of collective variables and assigns each frame to a given microstate, determines the free energy of each microstate by a weighted histogram analysis method, and identifies the most relevant free energy wells (kinetic basins) by diagonalization of the rate matrix followed by a commitor analysis. Restrictions: Input format files compatible with PLUMED and all the MD engines supported by PLUMED and VMD. Running time: A few minutes.

2-dimensional simulations of electrically asymmetric capacitively coupled RF-discharges

NASA Astrophysics Data System (ADS)

Mohr, Sebastian; Schulze, Julian; Schuengel, Edmund; Czarnetzki, Uwe

2011-10-01

Capactively coupled RF-discharges are widely used for surface treatment like the deposition of thin films. For industrial applications, the independent control of the ion flux to and the mean energy of the electrons impinging on the surfaces is desired. Experiments and 1D3v-PIC/MCC-simulations have shown that this independent control is possible by applying a fundamental frequency and its second harmonic to the powered electrode. This way, even in geometrically symmetric discharges, as they are often used in industrial reactors, a discharge asymmetry can be induced electrically, hence the name Electrical Asymmetry Effect (EAE). We performed 2D-simulations of electrically asymmetric discharges using HPEM by the group of Mark Kushner, a simulation tool suitable for simulating industrial reactors. First results are presented and compared to previously obtained experimental and simulation data. The comparison shows that for the first time, we succeeded in simulating electrically asymmetric discharges with a 2-dimensional simulation. Capactively coupled RF-discharges are widely used for surface treatment like the deposition of thin films. For industrial applications, the independent control of the ion flux to and the mean energy of the electrons impinging on the surfaces is desired. Experiments and 1D3v-PIC/MCC-simulations have shown that this independent control is possible by applying a fundamental frequency and its second harmonic to the powered electrode. This way, even in geometrically symmetric discharges, as they are often used in industrial reactors, a discharge asymmetry can be induced electrically, hence the name Electrical Asymmetry Effect (EAE). We performed 2D-simulations of electrically asymmetric discharges using HPEM by the group of Mark Kushner, a simulation tool suitable for simulating industrial reactors. First results are presented and compared to previously obtained experimental and simulation data. The comparison shows that for the first time, we succeeded in simulating electrically asymmetric discharges with a 2-dimensional simulation. Funding: German Ministry for the Environment (0325210B).

Integration of Irma tactical scene generator into directed-energy weapon system simulation

NASA Astrophysics Data System (ADS)

Owens, Monte A.; Cole, Madison B., III; Laine, Mark R.

2003-08-01

Integrated high-fidelity physics-based simulations that include engagement models, image generation, electro-optical hardware models and control system algorithms have previously been developed by Boeing-SVS for various tracking and pointing systems. These simulations, however, had always used images with featureless or random backgrounds and simple target geometries. With the requirement to engage tactical ground targets in the presence of cluttered backgrounds, a new type of scene generation tool was required to fully evaluate system performance in this challenging environment. To answer this need, Irma was integrated into the existing suite of Boeing-SVS simulation tools, allowing scene generation capabilities with unprecedented realism. Irma is a US Air Force research tool used for high-resolution rendering and prediction of target and background signatures. The MATLAB/Simulink-based simulation achieves closed-loop tracking by running track algorithms on the Irma-generated images, processing the track errors through optical control algorithms, and moving simulated electro-optical elements. The geometry of these elements determines the sensor orientation with respect to the Irma database containing the three-dimensional background and target models. This orientation is dynamically passed to Irma through a Simulink S-function to generate the next image. This integrated simulation provides a test-bed for development and evaluation of tracking and control algorithms against representative images including complex background environments and realistic targets calibrated using field measurements.

Hydration property of globular proteins: An analysis of solvation free energy by energy representation method

NASA Astrophysics Data System (ADS)

Saito, Hiroaki; Matubayasi, Nobuyuki; Nishikawa, Kiyoshi; Nagao, Hidemi

2010-09-01

Molecular dynamics simulations and solvation free energy calculations of five globular proteins (BPTI, RNase A, Lysozyme, β-lactoglobulin A, and α-chymotrypsinogen A) have been carried out to elucidate the hydration properties. Solvation free energies of the proteins with explicit solvent were estimated by energy representation (ER) method. The calculated solvation free energies were correlated with the solvent accessible surface area of hydrophilic portion, being consistent with the hydrophilic property of the proteins. These results showed that the ER method should be a powerful tool for estimating the hydration property of proteins, showing a progress of the free energy calculation with explicit solvent.

Energy performance evaluation of AAC

NASA Astrophysics Data System (ADS)

Aybek, Hulya

The U.S. building industry constitutes the largest consumer of energy (i.e., electricity, natural gas, petroleum) in the world. The building sector uses almost 41 percent of the primary energy and approximately 72 percent of the available electricity in the United States. As global energy-generating resources are being depleted at exponential rates, the amount of energy consumed and wasted cannot be ignored. Professionals concerned about the environment have placed a high priority on finding solutions that reduce energy consumption while maintaining occupant comfort. Sustainable design and the judicious combination of building materials comprise one solution to this problem. A future including sustainable energy may result from using energy simulation software to accurately estimate energy consumption and from applying building materials that achieve the potential results derived through simulation analysis. Energy-modeling tools assist professionals with making informed decisions about energy performance during the early planning phases of a design project, such as determining the most advantageous combination of building materials, choosing mechanical systems, and determining building orientation on the site. By implementing energy simulation software to estimate the effect of these factors on the energy consumption of a building, designers can make adjustments to their designs during the design phase when the effect on cost is minimal. The primary objective of this research consisted of identifying a method with which to properly select energy-efficient building materials and involved evaluating the potential of these materials to earn LEED credits when properly applied to a structure. In addition, this objective included establishing a framework that provides suggestions for improvements to currently available simulation software that enhance the viability of the estimates concerning energy efficiency and the achievements of LEED credits. The primary objective was accomplished by using conducting several simulation models to determine the relative energy efficiency of wood-framed, metal-framed, and Aerated Autoclaved Concrete (AAC) wall structures for both commercial and residential buildings.

Applications of the microdosimetric function implemented in the macroscopic particle transport simulation code PHITS.

PubMed

Sato, Tatsuhiko; Watanabe, Ritsuko; Sihver, Lembit; Niita, Koji

2012-01-01

Microdosimetric quantities such as lineal energy are generally considered to be better indices than linear energy transfer (LET) for expressing the relative biological effectiveness (RBE) of high charge and energy particles. To calculate their probability densities (PD) in macroscopic matter, it is necessary to integrate microdosimetric tools such as track-structure simulation codes with macroscopic particle transport simulation codes. As an integration approach, the mathematical model for calculating the PD of microdosimetric quantities developed based on track-structure simulations was incorporated into the macroscopic particle transport simulation code PHITS (Particle and Heavy Ion Transport code System). The improved PHITS enables the PD in macroscopic matter to be calculated within a reasonable computation time, while taking their stochastic nature into account. The microdosimetric function of PHITS was applied to biological dose estimation for charged-particle therapy and risk estimation for astronauts. The former application was performed in combination with the microdosimetric kinetic model, while the latter employed the radiation quality factor expressed as a function of lineal energy. Owing to the unique features of the microdosimetric function, the improved PHITS has the potential to establish more sophisticated systems for radiological protection in space as well as for the treatment planning of charged-particle therapy.

Prediction of potency of protease inhibitors using free energy simulations with polarizable quantum mechanics-based ligand charges and a hybrid water model.

PubMed

Das, Debananda; Koh, Yasuhiro; Tojo, Yasushi; Ghosh, Arun K; Mitsuya, Hiroaki

2009-12-01

Reliable and robust prediction of the binding affinity for drug molecules continues to be a daunting challenge. We simulated the binding interactions and free energy of binding of nine protease inhibitors (PIs) with wild-type and various mutant proteases by performing GBSA simulations in which each PI's partial charge was determined by quantum mechanics (QM) and the partial charge accounts for the polarization induced by the protease environment. We employed a hybrid solvation model that retains selected explicit water molecules in the protein with surface-generalized Born (SGB) implicit solvent. We examined the correlation of the free energy with the antiviral potency of PIs with regard to amino acid substitutions in protease. The GBSA free energy thus simulated showed strong correlations (r > 0.75) with antiviral IC(50) values of PIs when amino acid substitutions were present in the protease active site. We also simulated the binding free energy of PIs with P2-bis-tetrahydrofuranylurethane (bis-THF) or related cores, utilizing a bis-THF-containing protease crystal structure as a template. The free energy showed a strong correlation (r = 0.93) with experimentally determined anti-HIV-1 potency. The present data suggest that the presence of selected explicit water in protein and protein polarization-induced quantum charges for the inhibitor, compared to lack of explicit water and a static force-field-based charge model, can serve as an improved lead optimization tool and warrants further exploration.

Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.

PubMed

Shen, Lin; Wu, Jingheng; Yang, Weitao

2016-10-11

Molecular dynamics simulation with multiscale quantum mechanics/molecular mechanics (QM/MM) methods is a very powerful tool for understanding the mechanism of chemical and biological processes in solution or enzymes. However, its computational cost can be too high for many biochemical systems because of the large number of ab initio QM calculations. Semiempirical QM/MM simulations have much higher efficiency. Its accuracy can be improved with a correction to reach the ab initio QM/MM level. The computational cost on the ab initio calculation for the correction determines the efficiency. In this paper we developed a neural network method for QM/MM calculation as an extension of the neural-network representation reported by Behler and Parrinello. With this approach, the potential energy of any configuration along the reaction path for a given QM/MM system can be predicted at the ab initio QM/MM level based on the semiempirical QM/MM simulations. We further applied this method to three reactions in water to calculate the free energy changes. The free-energy profile obtained from the semiempirical QM/MM simulation is corrected to the ab initio QM/MM level with the potential energies predicted with the constructed neural network. The results are in excellent accordance with the reference data that are obtained from the ab initio QM/MM molecular dynamics simulation or corrected with direct ab initio QM/MM potential energies. Compared with the correction using direct ab initio QM/MM potential energies, our method shows a speed-up of 1 or 2 orders of magnitude. It demonstrates that the neural network method combined with the semiempirical QM/MM calculation can be an efficient and reliable strategy for chemical reaction simulations.

ARC integration into the NEAMS Workbench

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stauff, N.; Gaughan, N.; Kim, T.

2017-01-01

One of the objectives of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Integration Product Line (IPL) is to facilitate the deployment of the high-fidelity codes developed within the program. The Workbench initiative was launched in FY-2017 by the IPL to facilitate the transition from conventional tools to high fidelity tools. The Workbench provides a common user interface for model creation, real-time validation, execution, output processing, and visualization for integrated codes.

Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach

PubMed Central

Hoefling, Martin; Lima, Nicola; Haenni, Dominik; Seidel, Claus A. M.; Schuler, Benjamin; Grubmüller, Helmut

2011-01-01

Förster Resonance Energy Transfer (FRET) experiments probe molecular distances via distance dependent energy transfer from an excited donor dye to an acceptor dye. Single molecule experiments not only probe average distances, but also distance distributions or even fluctuations, and thus provide a powerful tool to study biomolecular structure and dynamics. However, the measured energy transfer efficiency depends not only on the distance between the dyes, but also on their mutual orientation, which is typically inaccessible to experiments. Thus, assumptions on the orientation distributions and averages are usually made, limiting the accuracy of the distance distributions extracted from FRET experiments. Here, we demonstrate that by combining single molecule FRET experiments with the mutual dye orientation statistics obtained from Molecular Dynamics (MD) simulations, improved estimates of distances and distributions are obtained. From the simulated time-dependent mutual orientations, FRET efficiencies are calculated and the full statistics of individual photon absorption, energy transfer, and photon emission events is obtained from subsequent Monte Carlo (MC) simulations of the FRET kinetics. All recorded emission events are collected to bursts from which efficiency distributions are calculated in close resemblance to the actual FRET experiment, taking shot noise fully into account. Using polyproline chains with attached Alexa 488 and Alexa 594 dyes as a test system, we demonstrate the feasibility of this approach by direct comparison to experimental data. We identified cis-isomers and different static local environments as sources of the experimentally observed heterogeneity. Reconstructions of distance distributions from experimental data at different levels of theory demonstrate how the respective underlying assumptions and approximations affect the obtained accuracy. Our results show that dye fluctuations obtained from MD simulations, combined with MC single photon kinetics, provide a versatile tool to improve the accuracy of distance distributions that can be extracted from measured single molecule FRET efficiencies. PMID:21629703

Comparison of Microclimate Simulated weather data to ASHRAE Clear Sky Model and Measured Data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhandari, Mahabir S.

In anticipation of emerging global urbanization and its impact on microclimate, a need exists to better understand and quantify microclimate effects on building energy use. Satisfaction of this need will require coordinated research of microclimate impacts on and from “human systems.” The Urban Microclimate and Energy Tool (Urban-MET) project seeks to address this need by quantifying and analyzing the relationships among climatic conditions, urban morphology, land cover, and energy use; and using these relationships to inform energy-efficient urban development and planning. Initial research will focus on analysis of measured and modeled energy efficiency of various building types in selected urbanmore » areas and temporal variations in energy use for different urban morphologies under different microclimatic conditions. In this report, we analyze the differences between microclimate weather data sets for the Oak Ridge National Laboratory campus produced by ENVI-met and Weather Research Forecast (WRF) models, the ASHRAE clear sky which defines the maximum amounts of solar radiation that can be expected, and measured data from a weather station on campus. Errors with climate variables and their impact on building energy consumption will be shown for the microclimate simulations to help prioritize future improvement for use in microclimate simulation impacts to energy use of buildings.« less

Mass and energy flows between the Solar chromosphere, transition region, and corona

NASA Astrophysics Data System (ADS)

Hansteen, V. H.

2017-12-01

A number of increasingly sophisticated numerical simulations spanning the convection zone to corona have shed considerable insight into the role of the magnetic field in the structure and energetics of the Sun's outer atmosphere. This development is strengthened by the wealth of observational data now coming on-line from both ground based and space borne observatories. We discuss what numerical models can tell us about the mass and energy flows in the region of the upper chromosphere and lower corona, using a variety of tools, including the direct comparison with data and the use of passive tracer particles (so-called 'corks') inserted into the simulated flows.

A parametric study of the thermal performance of green roofs in different climates through energy modeling

NASA Astrophysics Data System (ADS)

Mukherjee, Sananda

In recent years, there has been great interest in the potential of green roofs as an alternative roofing option to reduce the energy consumed by individual buildings as well as mitigate large scale urban environmental problems such as the heat island effect. There is a widespread recognition and a growing literature of measured data that suggest green roofs can reduce building energy consumption. This thesis investigates the potential of green roofs in reducing the building energy loads and focuses on how the different parameters of a green roof assembly affect the thermal performance of a building. A green roof assembly is modeled in Design Builder- a 3D graphical design modeling and energy use simulation program (interface) that uses the EnergyPlus simulation engine, and the simulated data set thus obtained is compared to field experiment data to validate the roof assembly model on the basis of how accurately it simulates the behavior of a green roof. Then the software is used to evaluate the thermal performance of several green roof assemblies under three different climate types, looking at the whole building energy consumption. For the purpose of this parametric simulation study, a prototypical single story small office building is considered and one parameter of the green roof is altered for each simulation run in order to understand its effect on building's energy loads. These parameters include different insulation thicknesses, leaf area indices (LAI) and growing medium or soil depth, each of which are tested under the three different climate types. The energy use intensities (EUIs), the peak and annual heating and cooling loads resulting from the use of these green roof assemblies are compared with each other and to a cool roof base case to determine the energy load reductions, if any. The heat flux through the roof is also evaluated and compared. The simulation results are then organized and finally presented as a decision support tool that would facilitate the adoption and appropriate utilization of green roof technologies and make it possible to account for green roof benefits in energy codes and related energy efficiency standards and rating systems such as LEED.

Design, Fabrication, and Testing of Composite Energy-Absorbing Keel Beams for General Aviation Type Aircraft

NASA Technical Reports Server (NTRS)

Kellas, Sotiris; Knight, Norman F., Jr.

2002-01-01

A lightweight energy-absorbing keel-beam concept was developed and retrofitted in a general aviation type aircraft to improve crashworthiness performance. The energy-absorbing beam consisted of a foam-filled cellular structure with glass fiber and hybrid glass/kevlar cell walls. Design, analysis, fabrication and testing of the keel beams prior to installation and subsequent full-scale crash testing of the aircraft are described. Factors such as material and fabrication constraints, damage tolerance, crush stress/strain response, seat-rail loading, and post crush integrity, which influenced the course of the design process are also presented. A theory similar to the one often used for ductile metal box structures was employed with appropriate modifications to estimate the sustained crush loads for the beams. This, analytical tool, coupled with dynamic finite element simulation using MSC.Dytran were the prime design and analysis tools. The validity of the theory as a reliable design tool was examined against test data from static crush tests of beam sections while the overall performance of the energy-absorbing subfloor was assessed through dynamic testing of 24 in long subfloor assemblies.

Simulation of decay processes and radiation transport times in radioactivity measurements

NASA Astrophysics Data System (ADS)

García-Toraño, E.; Peyres, V.; Bé, M.-M.; Dulieu, C.; Lépy, M.-C.; Salvat, F.

2017-04-01

The Fortran subroutine package PENNUC, which simulates random decay pathways of radioactive nuclides, is described. The decay scheme of the active nuclide is obtained from the NUCLEIDE database, whose web application has been complemented with the option of exporting nuclear decay data (possible nuclear transitions, branching ratios, type and energy of emitted particles) in a format that is readable by the simulation subroutines. In the case of beta emitters, the initial energy of the electron or positron is sampled from the theoretical Fermi spectrum. De-excitation of the atomic electron cloud following electron capture and internal conversion is described using transition probabilities from the LLNL Evaluated Atomic Data Library and empirical or calculated energies of released X rays and Auger electrons. The time evolution of radiation showers is determined by considering the lifetimes of nuclear and atomic levels, as well as radiation propagation times. Although PENNUC is designed to operate independently, here it is used in conjunction with the electron-photon transport code PENELOPE, and both together allow the simulation of experiments with radioactive sources in complex material structures consisting of homogeneous bodies limited by quadric surfaces. The reliability of these simulation tools is demonstrated through comparisons of simulated and measured energy spectra from radionuclides with complex multi-gamma spectra, nuclides with metastable levels in their decay pathways, nuclides with two daughters, and beta plus emitters.

Using CAD software to simulate PV energy yield - The case of product integrated photovoltaic operated under indoor solar irradiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reich, N.H.; van Sark, W.G.J.H.M.; Turkenburg, W.C.

2010-08-15

In this paper, we show that photovoltaic (PV) energy yields can be simulated using standard rendering and ray-tracing features of Computer Aided Design (CAD) software. To this end, three-dimensional (3-D) sceneries are ray-traced in CAD. The PV power output is then modeled by translating irradiance intensity data of rendered images back into numerical data. To ensure accurate results, the solar irradiation data used as input is compared to numerical data obtained from rendered images, showing excellent agreement. As expected, also ray-tracing precision in the CAD software proves to be very high. To demonstrate PV energy yield simulations using this innovativemore » concept, solar radiation time course data of a few days was modeled in 3-D to simulate distributions of irradiance incident on flat, single- and double-bend shapes and a PV powered computer mouse located on a window sill. Comparisons of measured to simulated PV output of the mouse show that also in practice, simulation accuracies can be very high. Theoretically, this concept has great potential, as it can be adapted to suit a wide range of solar energy applications, such as sun-tracking and concentrator systems, Building Integrated PV (BIPV) or Product Integrated PV (PIPV). However, graphical user interfaces of 'CAD-PV' software tools are not yet available. (author)« less

ms 2: A molecular simulation tool for thermodynamic properties, release 3.0

NASA Astrophysics Data System (ADS)

Rutkai, Gábor; Köster, Andreas; Guevara-Carrion, Gabriela; Janzen, Tatjana; Schappals, Michael; Glass, Colin W.; Bernreuther, Martin; Wafai, Amer; Stephan, Simon; Kohns, Maximilian; Reiser, Steffen; Deublein, Stephan; Horsch, Martin; Hasse, Hans; Vrabec, Jadran

2017-12-01

A new version release (3.0) of the molecular simulation tool ms 2 (Deublein et al., 2011; Glass et al. 2014) is presented. Version 3.0 of ms 2 features two additional ensembles, i.e. microcanonical (NVE) and isobaric-isoenthalpic (NpH), various Helmholtz energy derivatives in the NVE ensemble, thermodynamic integration as a method for calculating the chemical potential, the osmotic pressure for calculating the activity of solvents, the six Maxwell-Stefan diffusion coefficients of quaternary mixtures, statistics for sampling hydrogen bonds, smooth-particle mesh Ewald summation as well as the ability to carry out molecular dynamics runs for an arbitrary number of state points in a single program execution.

Molecular simulations for energy, environmental and pharmaceutical applications of nanoporous materials: from zeolites, metal-organic frameworks to protein crystals.

PubMed

Jiang, Jianwen; Babarao, Ravichandar; Hu, Zhongqiao

2011-07-01

Nanoporous materials have widespread applications in chemical industry, but the pathway from laboratory synthesis and testing to practical utilization of nanoporous materials is substantially challenging and requires fundamental understanding from the bottom up. With ever-growing computational resources, molecular simulations have become an indispensable tool for material characterization, screening and design. This tutorial review summarizes the recent simulation studies in zeolites, metal-organic frameworks and protein crystals, and provides a molecular overview for energy, environmental and pharmaceutical applications of nanoporous materials with increasing degree of complexity in building blocks. It is demonstrated that molecular-level studies can bridge the gap between physical and engineering sciences, unravel microscopic insights that are otherwise experimentally inaccessible, and assist in the rational design of new materials. The review is concluded with major challenges in future simulation exploration of novel nanoporous materials for emerging applications.

Monte Carlo simulation of a photodisintegration of 3 H experiment in Geant4

NASA Astrophysics Data System (ADS)

Gray, Isaiah

2013-10-01

An upcoming experiment involving photodisintegration of 3 H at the High Intensity Gamma-Ray Source facility at Duke University has been simulated in the software package Geant4. CAD models of silicon detectors and wire chambers were imported from Autodesk Inventor using the program FastRad and the Geant4 GDML importer. Sensitive detectors were associated with the appropriate logical volumes in the exported GDML file so that changes in detector geometry will be easily manifested in the simulation. Probability distribution functions for the energy and direction of outgoing protons were generated using numerical tables from previous theory, and energies and directions were sampled from these distributions using a rejection sampling algorithm. The simulation will be a useful tool to optimize detector geometry, estimate background rates, and test data analysis algorithms. This work was supported by the Triangle Universities Nuclear Laboratory REU program at Duke University.

The Amber Biomolecular Simulation Programs

PubMed Central

CASE, DAVID A.; CHEATHAM, THOMAS E.; DARDEN, TOM; GOHLKE, HOLGER; LUO, RAY; MERZ, KENNETH M.; ONUFRIEV, ALEXEY; SIMMERLING, CARLOS; WANG, BING; WOODS, ROBERT J.

2006-01-01

We describe the development, current features, and some directions for future development of the Amber package of computer programs. This package evolved from a program that was constructed in the late 1970s to do Assisted Model Building with Energy Refinement, and now contains a group of programs embodying a number of powerful tools of modern computational chemistry, focused on molecular dynamics and free energy calculations of proteins, nucleic acids, and carbohydrates. PMID:16200636

Monte Carlo simulation of the resolution volume for the SEQUOIA spectrometer

NASA Astrophysics Data System (ADS)

Granroth, G. E.; Hahn, S. E.

2015-01-01

Monte Carlo ray tracing simulations, of direct geometry spectrometers, have been particularly useful in instrument design and characterization. However, these tools can also be useful for experiment planning and analysis. To this end, the McStas Monte Carlo ray tracing model of SEQUOIA, the fine resolution fermi chopper spectrometer at the Spallation Neutron Source (SNS) of Oak Ridge National Laboratory (ORNL), has been modified to include the time of flight resolution sample and detector components. With these components, the resolution ellipsoid can be calculated for any detector pixel and energy bin of the instrument. The simulation is split in two pieces. First, the incident beamline up to the sample is simulated for 1 × 1011 neutron packets (4 days on 30 cores). This provides a virtual source for the backend that includes the resolution sample and monitor components. Next, a series of detector and energy pixels are computed in parallel. It takes on the order of 30 s to calculate a single resolution ellipsoid on a single core. Python scripts have been written to transform the ellipsoid into the space of an oriented single crystal, and to characterize the ellipsoid in various ways. Though this tool is under development as a planning tool, we have successfully used it to provide the resolution function for convolution with theoretical models. Specifically, theoretical calculations of the spin waves in YFeO3 were compared to measurements taken on SEQUOIA. Though the overall features of the spectra can be explained while neglecting resolution effects, the variation in intensity of the modes is well described once the resolution is included. As this was a single sharp mode, the simulated half intensity value of the resolution ellipsoid was used to provide the resolution width. A description of the simulation, its use, and paths forward for this technique will be discussed.

Space Earthquake Perturbation Simulation (SEPS) an application based on Geant4 tools to model and simulate the interaction between the Earthquake and the particle trapped on the Van Allen belt

NASA Astrophysics Data System (ADS)

Ambroglini, Filippo; Jerome Burger, William; Battiston, Roberto; Vitale, Vincenzo; Zhang, Yu

2014-05-01

During last decades, few space experiments revealed anomalous bursts of charged particles, mainly electrons with energy larger than few MeV. A possible source of these bursts are the low-frequency seismo-electromagnetic emissions, which can cause the precipitation of the electrons from the lower boundary of their inner belt. Studies of these bursts reported also a short-term pre-seismic excess. Starting from simulation tools traditionally used on high energy physics we developed a dedicated application SEPS (Space Perturbation Earthquake Simulation), based on the Geant4 tool and PLANETOCOSMICS program, able to model and simulate the electromagnetic interaction between the earthquake and the particles trapped in the inner Van Allen belt. With SEPS one can study the transport of particles trapped in the Van Allen belts through the Earth's magnetic field also taking into account possible interactions with the Earth's atmosphere. SEPS provides the possibility of: testing different models of interaction between electromagnetic waves and trapped particles, defining the mechanism of interaction as also shaping the area in which this takes place,assessing the effects of perturbations in the magnetic field on the particles path, performing back-tracking analysis and also modelling the interaction with electric fields. SEPS is in advanced development stage, so that it could be already exploited to test in details the results of correlation analysis between particle bursts and earthquakes based on NOAA and SAMPEX data. The test was performed both with a full simulation analysis, (tracing from the position of the earthquake and going to see if there were paths compatible with the burst revealed) and with a back-tracking analysis (tracing from the burst detection point and checking the compatibility with the position of associated earthquake).

A New Approach to Monte Carlo Simulations in Statistical Physics

NASA Astrophysics Data System (ADS)

Landau, David P.

2002-08-01

Monte Carlo simulations [1] have become a powerful tool for the study of diverse problems in statistical/condensed matter physics. Standard methods sample the probability distribution for the states of the system, most often in the canonical ensemble, and over the past several decades enormous improvements have been made in performance. Nonetheless, difficulties arise near phase transitions-due to critical slowing down near 2nd order transitions and to metastability near 1st order transitions, and these complications limit the applicability of the method. We shall describe a new Monte Carlo approach [2] that uses a random walk in energy space to determine the density of states directly. Once the density of states is known, all thermodynamic properties can be calculated. This approach can be extended to multi-dimensional parameter spaces and should be effective for systems with complex energy landscapes, e.g., spin glasses, protein folding models, etc. Generalizations should produce a broadly applicable optimization tool. 1. A Guide to Monte Carlo Simulations in Statistical Physics, D. P. Landau and K. Binder (Cambridge U. Press, Cambridge, 2000). 2. Fugao Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001); Phys. Rev. E64, 056101-1 (2001).

An open source GIS-based tool to integrate the fragmentation mechanism in rockfall propagation

NASA Astrophysics Data System (ADS)

Matas, Gerard; Lantada, Nieves; Gili, Josep A.; Corominas, Jordi

2015-04-01

Rockfalls are frequent instability processes in road cuts, open pit mines and quarries, steep slopes and cliffs. Even though the stability of rock slopes can be determined using analytical approaches, the assessment of large rock cliffs require simplifying assumptions due to the difficulty of working with a large amount of joints, the scattering of both the orientations and strength parameters. The attitude and persistency of joints within the rock mass define the size of kinematically unstable rock volumes. Furthermore the rock block will eventually split in several fragments during its propagation downhill due its impact with the ground surface. Knowledge of the size, energy, trajectory… of each block resulting from fragmentation is critical in determining the vulnerability of buildings and protection structures. The objective of this contribution is to present a simple and open source tool to simulate the fragmentation mechanism in rockfall propagation models and in the calculation of impact energies. This tool includes common modes of motion for falling boulders based on the previous literature. The final tool is being implemented in a GIS (Geographic Information Systems) using open source Python programming. The tool under development will be simple, modular, compatible with any GIS environment, open source, able to model rockfalls phenomena correctly. It could be used in any area susceptible to rockfalls with a previous adjustment of the parameters. After the adjustment of the model parameters to a given area, a simulation could be performed to obtain maps of kinetic energy, frequency, stopping density and passing heights. This GIS-based tool and the analysis of the fragmentation laws using data collected from recent rockfall have being developed within the RockRisk Project (2014-2016). This project is funded by the Spanish Ministerio de Economía y Competitividad and entitled "Rockfalls in cliffs: risk quantification and its prevention"(BIA2013-42582-P).

Future Automotive Systems Technology Simulator (FASTSim)

DOE Office of Scientific and Technical Information (OSTI.GOV)

An advanced vehicle powertrain systems analysis tool, the Future Automotive Systems Technology Simulator (FASTSim) provides a simple way to compare powertrains and estimate the impact of technology improvements on light-, medium- and heavy-duty vehicle efficiency, performance, cost, and battery life. Created by the National Renewable Energy Laboratory, FASTSim accommodates a range of vehicle types - including conventional vehicles, electric-drive vehicles, and fuel cell vehicles - and is available for free download in Microsoft Excel and Python formats.

Nuclear Energy Advanced Modeling and Simulation (NEAMS) Waste Integrated Performance and Safety Codes (IPSC) : FY10 development and integration.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Criscenti, Louise Jacqueline; Sassani, David Carl; Arguello, Jose Guadalupe, Jr.

2011-02-01

This report describes the progress in fiscal year 2010 in developing the Waste Integrated Performance and Safety Codes (IPSC) in support of the U.S. Department of Energy (DOE) Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign. The goal of the Waste IPSC is to develop an integrated suite of computational modeling and simulation capabilities to quantitatively assess the long-term performance of waste forms in the engineered and geologic environments of a radioactive waste storage or disposal system. The Waste IPSC will provide this simulation capability (1) for a range of disposal concepts, waste form types, engineered repository designs,more » and geologic settings, (2) for a range of time scales and distances, (3) with appropriate consideration of the inherent uncertainties, and (4) in accordance with robust verification, validation, and software quality requirements. Waste IPSC activities in fiscal year 2010 focused on specifying a challenge problem to demonstrate proof of concept, developing a verification and validation plan, and performing an initial gap analyses to identify candidate codes and tools to support the development and integration of the Waste IPSC. The current Waste IPSC strategy is to acquire and integrate the necessary Waste IPSC capabilities wherever feasible, and develop only those capabilities that cannot be acquired or suitably integrated, verified, or validated. This year-end progress report documents the FY10 status of acquisition, development, and integration of thermal-hydrologic-chemical-mechanical (THCM) code capabilities, frameworks, and enabling tools and infrastructure.« less

Microdosimetric evaluation of the neutron field for BNCT at Kyoto University reactor by using the PHITS code.

PubMed

Baba, H; Onizuka, Y; Nakao, M; Fukahori, M; Sato, T; Sakurai, Y; Tanaka, H; Endo, S

2011-02-01

In this study, microdosimetric energy distributions of secondary charged particles from the (10)B(n,α)(7)Li reaction in boron-neutron capture therapy (BNCT) field were calculated using the Particle and Heavy Ion Transport code System (PHITS). The PHITS simulation was performed to reproduce the geometrical set-up of an experiment that measured the microdosimetric energy distributions at the Kyoto University Reactor where two types of tissue-equivalent proportional counters were used, one with A-150 wall alone and another with a 50-ppm-boron-loaded A-150 wall. It was found that the PHITS code is a useful tool for the simulation of the energy deposited in tissue in BNCT based on the comparisons with experimental results.

NEAMS Update. Quarterly Report for October - December 2011.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bradley, K.

2012-02-16

The Advanced Modeling and Simulation Office within the DOE Office of Nuclear Energy (NE) has been charged with revolutionizing the design tools used to build nuclear power plants during the next 10 years. To accomplish this, the DOE has brought together the national laboratories, U.S. universities, and the nuclear energy industry to establish the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program. The mission of NEAMS is to modernize computer modeling of nuclear energy systems and improve the fidelity and validity of modeling results using contemporary software environments and high-performance computers. NEAMS will create a set of engineering-level codes aimedmore » at designing and analyzing the performance and safety of nuclear power plants and reactor fuels. The truly predictive nature of these codes will be achieved by modeling the governing phenomena at the spatial and temporal scales that dominate the behavior. These codes will be executed within a simulation environment that orchestrates code integration with respect to spatial meshing, computational resources, and execution to give the user a common 'look and feel' for setting up problems and displaying results. NEAMS is building upon a suite of existing simulation tools, including those developed by the federal Scientific Discovery through Advanced Computing and Advanced Simulation and Computing programs. NEAMS also draws upon existing simulation tools for materials and nuclear systems, although many of these are limited in terms of scale, applicability, and portability (their ability to be integrated into contemporary software and hardware architectures). NEAMS investments have directly and indirectly supported additional NE research and development programs, including those devoted to waste repositories, safeguarded separations systems, and long-term storage of used nuclear fuel. NEAMS is organized into two broad efforts, each comprising four elements. The quarterly highlights October-December 2011 are: (1) Version 1.0 of AMP, the fuel assembly performance code, was tested on the JAGUAR supercomputer and released on November 1, 2011, a detailed discussion of this new simulation tool is given; (2) A coolant sub-channel model and a preliminary UO{sub 2} smeared-cracking model were implemented in BISON, the single-pin fuel code, more information on how these models were developed and benchmarked is given; (3) The Object Kinetic Monte Carlo model was implemented to account for nucleation events in meso-scale simulations and a discussion of the significance of this advance is given; (4) The SHARP neutronics module, PROTEUS, was expanded to be applicable to all types of reactors, and a discussion of the importance of PROTEUS is given; (5) A plan has been finalized for integrating the high-fidelity, three-dimensional reactor code SHARP with both the systems-level code RELAP7 and the fuel assembly code AMP. This is a new initiative; (6) Work began to evaluate the applicability of AMP to the problem of dry storage of used fuel and to define a relevant problem to test the applicability; (7) A code to obtain phonon spectra from the force-constant matrix for a crystalline lattice has been completed. This important bridge between subcontinuum and continuum phenomena is discussed; (8) Benchmarking was begun on the meso-scale, finite-element fuels code MARMOT to validate its new variable splitting algorithm; (9) A very computationally demanding simulation of diffusion-driven nucleation of new microstructural features has been completed. An explanation of the difficulty of this simulation is given; (10) Experiments were conducted with deformed steel to validate a crystal plasticity finite-element code for bodycentered cubic iron; (11) The Capability Transfer Roadmap was completed and published as an internal laboratory technical report; (12) The AMP fuel assembly code input generator was integrated into the NEAMS Integrated Computational Environment (NiCE). More details on the planned NEAMS computing environment is given; and (13) The NEAMS program website (neams.energy.gov) is nearly ready to launch.« less

Organic Scintillator Detector Response Simulations with DRiFT

DOE PAGES

Andrews, Madison Theresa; Bates, Cameron Russell; Mckigney, Edward Allen; ...

2016-06-11

Here, this work presents the organic scintillation simulation capabilities of DRiFT, a post-processing Detector Response Function Toolkit for MCNPR output. DRiFT is used to create realistic scintillation detector response functions to incident neutron and gamma mixed- field radiation. As a post-processing tool, DRiFT leverages the extensively validated radiation transport capabilities of MCNPR ®6, which also provides the ability to simulate complex sources and geometries. DRiFT is designed to be flexible, it allows the user to specify scintillator material, PMT type, applied PMT voltage, and quenching data used in simulations. The toolkit's capabilities, which include the generation of pulse shape discriminationmore » plots and full-energy detector spectra, are demonstrated in a comparison of measured and simulated neutron contributions from 252Cf and PuBe, and photon spectra from 22Na and 228Th sources. DRiFT reproduced energy resolution effects observed in EJ-301 measurements through the inclusion of scintillation yield variances, photon transport noise, and PMT photocathode and multiplication noise.« less

Organic scintillator detector response simulations with DRiFT

NASA Astrophysics Data System (ADS)

Andrews, M. T.; Bates, C. R.; McKigney, E. A.; Solomon, C. J.; Sood, A.

2016-09-01

This work presents the organic scintillation simulation capabilities of DRiFT, a post-processing Detector Response Function Toolkit for MCNP® output. DRiFT is used to create realistic scintillation detector response functions to incident neutron and gamma mixed-field radiation. As a post-processing tool, DRiFT leverages the extensively validated radiation transport capabilities of MCNP® 6 , which also provides the ability to simulate complex sources and geometries. DRiFT is designed to be flexible, it allows the user to specify scintillator material, PMT type, applied PMT voltage, and quenching data used in simulations. The toolkit's capabilities, which include the generation of pulse shape discrimination plots and full-energy detector spectra, are demonstrated in a comparison of measured and simulated neutron contributions from 252Cf and PuBe, and photon spectra from 22Na and 228Th sources. DRiFT reproduced energy resolution effects observed in EJ-301 measurements through the inclusion of scintillation yield variances, photon transport noise, and PMT photocathode and multiplication noise.

A computational approach for predicting off-target toxicity of antiviral ribonucleoside analogues to mitochondrial RNA polymerase.

PubMed

Freedman, Holly; Winter, Philip; Tuszynski, Jack; Tyrrell, D Lorne; Houghton, Michael

2018-06-22

In the development of antiviral drugs that target viral RNA-dependent RNA polymerases, off-target toxicity caused by the inhibition of the human mitochondrial RNA polymerase (POLRMT) is a major liability. Therefore, it is essential that all new ribonucleoside analogue drugs be accurately screened for POLRMT inhibition. A computational tool that can accurately predict NTP binding to POLRMT could assist in evaluating any potential toxicity and in designing possible salvaging strategies. Using the available crystal structure of POLRMT bound to an RNA transcript, here we created a model of POLRMT with an NTP molecule bound in the active site. Furthermore, we implemented a computational screening procedure that determines the relative binding free energy of an NTP analogue to POLRMT by free energy perturbation (FEP), i.e. a simulation in which the natural NTP molecule is slowly transformed into the analogue and back. In each direction, the transformation was performed over 40 ns of simulation on our IBM Blue Gene Q supercomputer. This procedure was validated across a panel of drugs for which experimental dissociation constants were available, showing that NTP relative binding free energies could be predicted to within 0.97 kcal/mol of the experimental values on average. These results demonstrate for the first time that free-energy simulation can be a useful tool for predicting binding affinities of NTP analogues to a polymerase. We expect that our model, together with similar models of viral polymerases, will be very useful in the screening and future design of NTP inhibitors of viral polymerases that have no mitochondrial toxicity. © 2018 Freedman et al.

A Lyapunov Function Based Remedial Action Screening Tool Using Real-Time Data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mitra, Joydeep; Ben-Idris, Mohammed; Faruque, Omar

This report summarizes the outcome of a research project that comprised the development of a Lyapunov function based remedial action screening tool using real-time data (L-RAS). The L-RAS is an advanced computational tool that is intended to assist system operators in making real-time redispatch decisions to preserve power grid stability. The tool relies on screening contingencies using a homotopy method based on Lyapunov functions to avoid, to the extent possible, the use of time domain simulations. This enables transient stability evaluation at real-time speed without the use of massively parallel computational resources. The project combined the following components. 1. Developmentmore » of a methodology for contingency screening using a homotopy method based on Lyapunov functions and real-time data. 2. Development of a methodology for recommending remedial actions based on the screening results. 3. Development of a visualization and operator interaction interface. 4. Testing of screening tool, validation of control actions, and demonstration of project outcomes on a representative real system simulated on a Real-Time Digital Simulator (RTDS) cluster. The project was led by Michigan State University (MSU), where the theoretical models including homotopy-based screening, trajectory correction using real-time data, and remedial action were developed and implemented in the form of research-grade software. Los Alamos National Laboratory (LANL) contributed to the development of energy margin sensitivity dynamics, which constituted a part of the remedial action portfolio. Florida State University (FSU) and Southern California Edison (SCE) developed a model of the SCE system that was implemented on FSU's RTDS cluster to simulate real-time data that was streamed over the internet to MSU where the L-RAS tool was executed and remedial actions were communicated back to FSU to execute stabilizing controls on the simulated system. LCG Consulting developed the visualization and operator interaction interface, based on specifications provided by MSU. The project was performed from October 2012 to December 2016, at the end of which the L-RAS tool, as described above, was completed and demonstrated. The project resulted in the following innovations and contributions: (a) the L-RAS software prototype, tested on a simulated system, vetted by utility personnel, and potentially ready for wider testing and commercialization; (b) an RTDS-based test bed that can be used for future research in the field; (c) a suite of breakthrough theoretical contributions to the field of power system stability and control; and (d) a new tool for visualization of power system stability margins. While detailed descriptions of the development and implementation of the various project components have been provided in the quarterly reports, this final report provides an overview of the complete project, and is demonstrated using public domain test systems commonly used in the literature. The SCE system, and demonstrations thereon, are not included in this report due to Critical Energy Infrastructure Information (CEII) restrictions.« less

Compliant energy and momentum conservation in NEGF simulation of electron-phonon scattering in semiconductor nano-wire transistors

NASA Astrophysics Data System (ADS)

Barker, J. R.; Martinez, A.; Aldegunde, M.

2012-05-01

The modelling of spatially inhomogeneous silicon nanowire field-effect transistors has benefited from powerful simulation tools built around the Keldysh formulation of non-equilibrium Green function (NEGF) theory. The methodology is highly efficient for situations where the self-energies are diagonal (local) in space coordinates. It has thus been common practice to adopt diagonality (locality) approximations. We demonstrate here that the scattering kernel that controls the self-energies for electron-phonon interactions is generally non-local on the scale of at least a few lattice spacings (and thus within the spatial scale of features in extreme nano-transistors) and for polar optical phonon-electron interactions may be very much longer. It is shown that the diagonality approximation strongly under-estimates the scattering rates for scattering on polar optical phonons. This is an unexpected problem in silicon devices but occurs due to strong polar SO phonon-electron interactions extending into a narrow silicon channel surrounded by high kappa dielectric in wrap-round gate devices. Since dissipative inelastic scattering is already a serious problem for highly confined devices it is concluded that new algorithms need to be forthcoming to provide appropriate and efficient NEGF tools.

NREL Multiphysics Modeling Tools and ISC Device for Designing Safer Li-Ion Batteries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pesaran, Ahmad A.; Yang, Chuanbo

2016-03-24

The National Renewable Energy Laboratory has developed a portfolio of multiphysics modeling tools to aid battery designers better understand the response of lithium ion batteries to abusive conditions. We will discuss this portfolio, which includes coupled electrical, thermal, chemical, electrochemical, and mechanical modeling. These models can simulate the response of a cell to overheating, overcharge, mechanical deformation, nail penetration, and internal short circuit. Cell-to-cell thermal propagation modeling will be discussed.

Application priority of GSHP systems in the climate conditions of the United States

DOE PAGES

Cho, Soolyeon; Ray, Saurabh; Im, Piljae; ...

2017-05-15

Building energy-performance simulation programs are powerful tools for many aspects of feasibility studies regarding ground source heat pump (GSHP). However, the understanding of the limitations of the energy modelling programs, their capability of predicting energy performance early in the design process, and the complicated functionality of these programs makes the software programs harder to use and less practical. The interactive tool developed in this study seeks to provide analysis information in a straightforward manner that is inexpensive, convenient, and sophisticated. This tool uses an inclusive approach to assess the feasibility of GSHPs by prescreening critical factors such as climate conditions,more » ground temperatures, energy use, and cost savings. It is interactive and enables the user to do a feasibility analysis with a weighting factor for each feasibility criterion based on the user’s preference and interests. The application of the tool explains feasibility scores of 15 representative cities in various climatic conditions across the US. Results for commercial buildings show that the GSHP systems are more feasible in cold and dry, cool and humid, and very cold areas than warm and dry, very hot and humid, and mixed marine areas, and that most feasibility levels are located on good and moderate.« less

Development of building energy asset rating using stock modelling in the USA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Na; Goel, Supriya; Makhmalbaf, Atefe

2016-01-29

The US Building Energy Asset Score helps building stakeholders quickly gain insight into the efficiency of building systems (envelope, electrical and mechanical systems). A robust, easy-to-understand 10-point scoring system was developed to facilitate an unbiased comparison of similar building types across the country. The Asset Score does not rely on a database or specific building baselines to establish a rating. Rather, distributions of energy use intensity (EUI) for various building use types were constructed using Latin hypercube sampling and converted to a series of stepped linear scales to score buildings. A score is calculated based on the modelled source EUImore » after adjusting for climate. A web-based scoring tool, which incorporates an analytical engine and a simulation engine, was developed to standardize energy modelling and reduce implementation cost. This paper discusses the methodology used to perform several hundred thousand building simulation runs and develop the scoring scales.« less

Cross-platform validation and analysis environment for particle physics

NASA Astrophysics Data System (ADS)

Chekanov, S. V.; Pogrebnyak, I.; Wilbern, D.

2017-11-01

A multi-platform validation and analysis framework for public Monte Carlo simulation for high-energy particle collisions is discussed. The front-end of this framework uses the Python programming language, while the back-end is written in Java, which provides a multi-platform environment that can be run from a web browser and can easily be deployed at the grid sites. The analysis package includes all major software tools used in high-energy physics, such as Lorentz vectors, jet algorithms, histogram packages, graphic canvases, and tools for providing data access. This multi-platform software suite, designed to minimize OS-specific maintenance and deployment time, is used for online validation of Monte Carlo event samples through a web interface.

Improving Power System Modeling. A Tool to Link Capacity Expansion and Production Cost Models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Diakov, Victor; Cole, Wesley; Sullivan, Patrick

2015-11-01

Capacity expansion models (CEM) provide a high-level long-term view at the prospects of the evolving power system. In simulating the possibilities of long-term capacity expansion, it is important to maintain the viability of power system operation in the short-term (daily, hourly and sub-hourly) scales. Production-cost models (PCM) simulate routine power system operation on these shorter time scales using detailed load, transmission and generation fleet data by minimizing production costs and following reliability requirements. When based on CEM 'predictions' about generating unit retirements and buildup, PCM provide more detailed simulation for the short-term system operation and, consequently, may confirm the validitymore » of capacity expansion predictions. Further, production cost model simulations of a system that is based on capacity expansion model solution are 'evolutionary' sound: the generator mix is the result of logical sequence of unit retirement and buildup resulting from policy and incentives. The above has motivated us to bridge CEM with PCM by building a capacity expansion - to - production cost model Linking Tool (CEPCoLT). The Linking Tool is built to onset capacity expansion model prescriptions onto production cost model inputs. NREL's ReEDS and Energy Examplar's PLEXOS are the capacity expansion and the production cost models, respectively. Via the Linking Tool, PLEXOS provides details of operation for the regionally-defined ReEDS scenarios.« less

Simulating Ideal Assistive Devices to Reduce the Metabolic Cost of Running

PubMed Central

Uchida, Thomas K.; Seth, Ajay; Pouya, Soha; Dembia, Christopher L.; Hicks, Jennifer L.; Delp, Scott L.

2016-01-01

Tools have been used for millions of years to augment the capabilities of the human body, allowing us to accomplish tasks that would otherwise be difficult or impossible. Powered exoskeletons and other assistive devices are sophisticated modern tools that have restored bipedal locomotion in individuals with paraplegia and have endowed unimpaired individuals with superhuman strength. Despite these successes, designing assistive devices that reduce energy consumption during running remains a substantial challenge, in part because these devices disrupt the dynamics of a complex, finely tuned biological system. Furthermore, designers have hitherto relied primarily on experiments, which cannot report muscle-level energy consumption and are fraught with practical challenges. In this study, we use OpenSim to generate muscle-driven simulations of 10 human subjects running at 2 and 5 m/s. We then add ideal, massless assistive devices to our simulations and examine the predicted changes in muscle recruitment patterns and metabolic power consumption. Our simulations suggest that an assistive device should not necessarily apply the net joint moment generated by muscles during unassisted running, and an assistive device can reduce the activity of muscles that do not cross the assisted joint. Our results corroborate and suggest biomechanical explanations for similar effects observed by experimentalists, and can be used to form hypotheses for future experimental studies. The models, simulations, and software used in this study are freely available at simtk.org and can provide insight into assistive device design that complements experimental approaches. PMID:27656901

Energy security impacts of a severe drought on the future Finnish energy system.

PubMed

Jääskeläinen, Jaakko; Veijalainen, Noora; Syri, Sanna; Marttunen, Mika; Zakeri, Behnam

2018-07-01

Finland updated its Energy and Climate Strategy in late 2016 with the aim of increasing the share of renewable energy sources, increasing energy self-sufficiency and reducing greenhouse gas emissions. Concurrently, the issue of generation adequacy has grown more topical, especially since the record-high demand peak in Finland in January 2016. This paper analyses the Finnish energy system in years 2020 and 2030 by using the EnergyPLAN simulation tool to model whether different energy policy scenarios result in a plausible generation inadequacy. Moreover, as the Nordic energy system is so heavily dependent on hydropower production, we model and analyse the impacts of a severe drought on the Finnish energy system. We simulate hydropower availability according to the weather of the worst drought of the last century (in 1939-1942) with Finnish Environment Institute's Watershed Simulation and Forecasting System and we analyse the indirect impacts via reduced availability of electricity imports based on recent realised dry periods. Moreover, we analyse the environmental impacts of hydropower production during the drought and peak demand period and the impacts of climate change on generation adequacy in Finland. The results show that the scenarios of the new Energy and Climate Strategy result in an improved generation adequacy comparing to the current situation. However, a severe drought similar to that experienced in 1940s could cause a serious energy security threat. Copyright © 2018 Elsevier Ltd. All rights reserved.

Simulation of diurnal thermal energy storage systems: Preliminary results

NASA Astrophysics Data System (ADS)

Katipamula, S.; Somasundaram, S.; Williams, H. R.

1994-12-01

This report describes the results of a simulation of thermal energy storage (TES) integrated with a simple-cycle gas turbine cogeneration system. Integrating TES with cogeneration can serve the electrical and thermal loads independently while firing all fuel in the gas turbine. The detailed engineering and economic feasibility of diurnal TES systems integrated with cogeneration systems has been described in two previous PNL reports. The objective of this study was to lay the ground work for optimization of the TES system designs using a simulation tool called TRNSYS (TRaNsient SYstem Simulation). TRNSYS is a transient simulation program with a sequential-modular structure developed at the Solar Energy Laboratory, University of Wisconsin-Madison. The two TES systems selected for the base-case simulations were: (1) a one-tank storage model to represent the oil/rock TES system; and (2) a two-tank storage model to represent the molten nitrate salt TES system. Results of the study clearly indicate that an engineering optimization of the TES system using TRNSYS is possible. The one-tank stratified oil/rock storage model described here is a good starting point for parametric studies of a TES system. Further developments to the TRNSYS library of available models (economizer, evaporator, gas turbine, etc.) are recommended so that the phase-change processes is accurately treated.

Progress in Modeling and Simulation of Batteries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Turner, John A

2016-01-01

Modeling and simulation of batteries, in conjunction with theory and experiment, are important research tools that offer opportunities for advancement of technologies that are critical to electric motors. The development of data from the application of these tools can provide the basis for managerial and technical decision-making. Together, these will continue to transform batteries for electric vehicles. This collection of nine papers presents the modeling and simulation of batteries and the continuing contribution being made to this impressive progress, including topics that cover: * Thermal behavior and characteristics * Battery management system design and analysis * Moderately high-fidelity 3D capabilitiesmore » * Optimization Techniques and Durability As electric vehicles continue to gain interest from manufacturers and consumers alike, improvements in economy and affordability, as well as adoption of alternative fuel sources to meet government mandates are driving battery research and development. Progress in modeling and simulation will continue to contribute to battery improvements that deliver increased power, energy storage, and durability to further enhance the appeal of electric vehicles.« less

Modeling Production Plant Forming Processes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rhee, M; Becker, R; Couch, R

2004-09-22

Engineering has simulation tools and experience in modeling forming processes. Y-12 personnel have expressed interest in validating our tools and experience against their manufacturing process activities such as rolling, casting, and forging etc. We have demonstrated numerical capabilities in a collaborative DOE/OIT project with ALCOA that is nearing successful completion. The goal was to use ALE3D to model Alcoa's slab rolling process in order to demonstrate a computational tool that would allow Alcoa to define a rolling schedule that would minimize the probability of ingot fracture, thus reducing waste and energy consumption. It is intended to lead to long-term collaborationmore » with Y-12 and perhaps involvement with other components of the weapons production complex. Using simulations to aid in design of forming processes can: decrease time to production; reduce forming trials and associated expenses; and guide development of products with greater uniformity and less scrap.« less

PROTOCOL TO EVALUATE THE MOISTURE DURABILITY OF ENERGY-EFFICIENT WALLS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boudreaux, Philip R; Pallin, Simon B; Hun, Diana E

Walls account for about 8% of the energy used in residential buildings. This energy penalty can be reduced with higher insulation levels and increased airtightness. However, these measures can compromise the moisture durability and long-term performance of wall assemblies because they can lead to lower moisture tolerance due to reduced drying potential. To avert these problems, a moisture durability protocol was developed to evaluate the probability that an energy-efficient wall design will experience mold growth. This protocol examines the effects of moisture sources in walls through a combination of simulations and lab experiments, uses the mold growth index as themore » moisture durability indicator, and is based on a probabilistic approach that utilizes stochastically varying input parameters. The simulation tools used include a new validated method for taking into account the effects of air leakage in wall assemblies This paper provides an overview of the developed protocol, discussion of the probabilistic simulation approach and describes results from the evaluation of two wall assemblies in Climate Zones 2, 4, and 6. The protocol will be used to supply builders with wall designs that are energy efficient, moisture durable and cost-effective.« less

Simulations of Si-PIN photodiode based detectors for underground explosives enhanced by ammonium nitrate

NASA Astrophysics Data System (ADS)

Yücel, Mete; Bayrak, Ahmet; Yücel, Esra Barlas; Ozben, Cenap S.

2018-02-01

Massive Ammonium Nitrate (NH4-NO3) based explosives buried underground are commonly used in terror attacks. These explosives can be detected using neutron scattering method with some limitations. Simulations are very useful tools for designing a possible detection system for these kind of explosives. Geant4 simulations were used for generating neutrons at 14 MeV energy and tracking them through the scattering off the explosive embedded in soil. Si-PIN photodiodes were used as detector elements in the design for their low costs and simplicity for signal readout electronics. Various neutron-charge particle converters were applied on to the surface of the photodiodes to increase the detection efficiency. Si-PIN photodiodes coated with 6LiF provided the best result for a certain energy interval. Energy depositions in silicon detector from all secondary particles generated including photons were taken into account to generate a realistic background. Humidity of soil, one of the most important parameter for limiting the detection, was also studied.

Adjustment and validation of a simulation tool for CSP plants based on parabolic trough technology

NASA Astrophysics Data System (ADS)

García-Barberena, Javier; Ubani, Nora

2016-05-01

The present work presents the validation process carried out for a simulation tool especially designed for the energy yield assessment of concentrating solar plants based on parabolic through (PT) technology. The validation has been carried out by comparing the model estimations with real data collected from a commercial CSP plant. In order to adjust the model parameters used for the simulation, 12 different days were selected among one-year of operational data measured at the real plant. The 12 days were simulated and the estimations compared with the measured data, focusing on the most important variables from the simulation point of view: temperatures, pressures and mass flow of the solar field, gross power, parasitic power, and net power delivered by the plant. Based on these 12 days, the key parameters for simulating the model were properly fixed and the simulation of a whole year performed. The results obtained for a complete year simulation showed very good agreement for the gross and net electric total production. The estimations for these magnitudes show a 1.47% and 2.02% BIAS respectively. The results proved that the simulation software describes with great accuracy the real operation of the power plant and correctly reproduces its transient behavior.

PHITS simulations of the Matroshka experiment

NASA Astrophysics Data System (ADS)

Gustafsson, Katarina; Sihver, Lembit; Mancusi, Davide; Sato, Tatsuhiko

In order to design a more secure space exploration, radiation exposure estimations are necessary; the radiation environment in space is very different from the one on Earth and it is harmful for humans and for electronic equipments. The threat origins from two sources: Galactic Cosmic Rays and Solar Particle Events. It is important to understand what happens when these particles strike matter such as space vehicle walls, human organs and electronics. We are therefore developing a tool able to estimate the radiation exposure to both humans and electronics. The tool will be based on PHITS, the Particle and Heavy-Ion Transport code System, a three dimensional Monte Carlo code which can calculate interactions and transport of particles and heavy ions in matter. PHITS is developed by a collaboration between RIST (Research Organization for Information Science & Technology), JAEA (Japan Atomic Energy Agency), KEK (High Energy Accelerator Research Organization), Japan and Chalmers University of Technology, Sweden. A method for benchmarking and developing the code is to simulate experiments performed in space or on Earth. We have carried out simulations of the Matroshka experiment which focus on determining the radiation load on astronauts inside and outside the International Space Station by using a torso of a tissue equivalent human phantom, filled with active and passive detectors located in the positions of critical tissues and organs. We will present status and results of our simulations.

Finite Element Simulations of Micro Turning of Ti-6Al-4V using PCD and Coated Carbide tools

NASA Astrophysics Data System (ADS)

Jagadesh, Thangavel; Samuel, G. L.

2017-02-01

The demand for manufacturing axi-symmetric Ti-6Al-4V implants is increasing in biomedical applications and it involves micro turning process. To understand the micro turning process, in this work, a 3D finite element model has been developed for predicting the tool chip interface temperature, cutting, thrust and axial forces. Strain gradient effect has been included in the Johnson-Cook material model to represent the flow stress of the work material. To verify the simulation results, experiments have been conducted at four different feed rates and at three different cutting speeds. Since titanium alloy has low Young's modulus, spring back effect is predominant for higher edge radius coated carbide tool which leads to the increase in the forces. Whereas, polycrystalline diamond (PCD) tool has smaller edge radius that leads to lesser forces and decrease in tool chip interface temperature due to high thermal conductivity. Tool chip interface temperature increases by increasing the cutting speed, however the increase is less for PCD tool as compared to the coated carbide tool. When uncut chip thickness decreases, there is an increase in specific cutting energy due to material strengthening effects. Surface roughness is higher for coated carbide tool due to ploughing effect when compared with PCD tool. The average prediction error of finite element model for cutting and thrust forces are 11.45 and 14.87 % respectively.

NECAP: NASA's Energy-Cost Analysis Program. Part 1: User's manual

NASA Technical Reports Server (NTRS)

Henninger, R. H. (Editor)

1975-01-01

The NECAP is a sophisticated building design and energy analysis tool which has embodied within it all of the latest ASHRAE state-of-the-art techniques for performing thermal load calculation and energy usage predictions. It is a set of six individual computer programs which include: response factor program, data verification program, thermal load analysis program, variable temperature program, system and equipment simulation program, and owning and operating cost program. Each segment of NECAP is described, and instructions are set forth for preparing the required input data and for interpreting the resulting reports.

A simulation tool to study high-frequency chest compression energy transfer mechanisms and waveforms for pulmonary disease applications.

PubMed

O'Clock, George D; Lee, Yong Wan; Lee, Jongwon; Warwick, Warren J

2010-07-01

High-frequency chest compression (HFCC) can be used as a therapeutic intervention to assist in the transport and clearance of mucus and enhance water secretion for cystic fibrosis patients. An HFCC pump-vest and half chest-lung simulation, with 23 lung generations, has been developed using inertance, compliance, viscous friction relationships, and Newton's second law. The simulation has proven to be useful in studying the effects of parameter variations and nonlinear effects on HFCC system performance and pulmonary system response. The simulation also reveals HFCC waveform structure and intensity changes in various segments of the pulmonary system. The HFCC system simulation results agree with measurements, indicating that the HFCC energy transport mechanism involves a mechanically induced pulsation or vibration waveform with average velocities in the lung that are dependent upon small air displacements over large areas associated with the vest-chest interface. In combination with information from lung physiology, autopsies and a variety of other lung modeling efforts, the results of the simulation can reveal a number of therapeutic implications.

Design and Analysis of Solar Smartflower Simulation by Solidwork Program

NASA Astrophysics Data System (ADS)

Mulyana, Tatang; Sebayang, Darwin; Fajrina, Fildzah; Raihan; Faizal, M.

2018-03-01

The potential of solar energy that is so large in Indonesia can be a driving force for the use of renewable energy as a solution for energy needs. Government with the community can utilize and optimize this technology to increase the electrification ratio up to 100% in all corners of Indonesia. Because of its modular and practical nature, making this technology easy to apply. One of the latest imported products that have started to be offered and sold in Indonesia but not yet widely used for solar power generation is the kind of smartflower. Before using the product, it is of course very important and immediately to undertake an in-depth study of the utilization, use, maintenance, repair, component supply and fabrication. The best way to know the above is through a review of the design and simulation. To meet this need, this paper presents a solar-smartflower design and then simulated using the facilities available in the solidwork program. Solid simulation express is a tool that serves to create power simulation of a design part modelling. With the simulation is very helpful at all to reduce errors in making design. Accurate or not a design created is also influenced by several other factors such as material objects, the silent part of the part, and the load given. The simulation is static simulation and body battery drop test, and based on the results of this simulation is known that the design results have been very satisfactory.

Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach.

PubMed

Burusco, Kepa K; Bruce, Neil J; Alibay, Irfan; Bryce, Richard A

2015-10-26

Free energy simulations are an established computational tool in modelling chemical change in the condensed phase. However, sampling of kinetically distinct substates remains a challenge to these approaches. As a route to addressing this, we link the methods of thermodynamic integration (TI) and swarm-enhanced sampling molecular dynamics (sesMD), where simulation replicas interact cooperatively to aid transitions over energy barriers. We illustrate the approach by using alchemical alkane transformations in solution, comparing them with the multiple independent trajectory TI (IT-TI) method. Free energy changes for transitions computed by using IT-TI grew increasingly inaccurate as the intramolecular barrier was heightened. By contrast, swarm-enhanced sampling TI (sesTI) calculations showed clear improvements in sampling efficiency, leading to more accurate computed free energy differences, even in the case of the highest barrier height. The sesTI approach, therefore, has potential in addressing chemical change in systems where conformations exist in slow exchange. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The influences of land use and land cover on climate; an analysis of the Washington-Baltimore area that couples remote sensing with numerical simulation

USGS Publications Warehouse

Pease, R.W.; Jenner, C.B.; Lewis, J.E.

1980-01-01

The Sun drives the atmospheric heat engine by warming the terrestrial surface which in turn warms the atmosphere above. Climate, therefore, is significantly controlled by complex interaction of energy flows near and at the terrestrial surface. When man alters this delicate energy balance by his use of the land, he may alter his climatic environment as well. Land use climatology has emerged as a discipline in which these energy interactions are studied; first, by viewing the spatial distributions of their surface manifestations, and second, by analyzing the energy exchange processes involved. Two new tools for accomplishing this study are presented: one that can interpret surface energy exchange processes from space, and another that can simulate the complex of energy transfers by a numerical simulation model. Use of a satellite-borne multispectral scanner as an imaging radiometer was made feasible by devising a gray-window model that corrects measurements made in space for the effects of the atmosphere in the optical path. The simulation model is a combination of mathematical models of energy transfer processes at or near the surface. Integration of these two analytical approaches was applied to the Washington-Baltimore area to coincide with the August 5, 1973, Skylab 3 overpass which provided data for constructing maps of the energy characteristics of the Earth's surface. The use of the two techniques provides insights into the relationship of climate to land use and land cover and in predicting alterations of climate that may result from alterations of the land surface.

Towards large-scale deployment of bifacial photovoltaics

NASA Astrophysics Data System (ADS)

Kopecek, R.; Libal, J.

2018-06-01

Low photovoltaic module costs imply that increasing the energy yield per module area is now a priority. We argue that modules harvesting sunlight from both sides will strongly penetrate the market but that more field data, better simulation tools and international measurement standards are needed to overcome perceived investment risks.

Teaching the Concept of Gibbs Energy Minimization through Its Application to Phase-Equilibrium Calculation

ERIC Educational Resources Information Center

Privat, Romain; Jaubert, Jean-Noe¨l; Berger, Etienne; Coniglio, Lucie; Lemaitre, Ce´cile; Meimaroglou, Dimitrios; Warth, Vale´rie

2016-01-01

Robust and fast methods for chemical or multiphase equilibrium calculation are routinely needed by chemical-process engineers working on sizing or simulation aspects. Yet, while industrial applications essentially require calculation tools capable of discriminating between stable and nonstable states and converging to nontrivial solutions,…

Computer Simulation in Predicting Biochemical Processes and Energy Balance at WWTPs

NASA Astrophysics Data System (ADS)

Drewnowski, Jakub; Zaborowska, Ewa; Hernandez De Vega, Carmen

2018-02-01

Nowadays, the use of mathematical models and computer simulation allow analysis of many different technological solutions as well as testing various scenarios in a short time and at low financial budget in order to simulate the scenario under typical conditions for the real system and help to find the best solution in design or operation process. The aim of the study was to evaluate different concepts of biochemical processes and energy balance modelling using a simulation platform GPS-x and a comprehensive model Mantis2. The paper presents the example of calibration and validation processes in the biological reactor as well as scenarios showing an influence of operational parameters on the WWTP energy balance. The results of batch tests and full-scale campaign obtained in the former work were used to predict biochemical and operational parameters in a newly developed plant model. The model was extended with sludge treatment devices, including anaerobic digester. Primary sludge removal efficiency was found as a significant factor determining biogas production and further renewable energy production in cogeneration. Water and wastewater utilities, which run and control WWTP, are interested in optimizing the process in order to save environment, their budget and decrease the pollutant emissions to water and air. In this context, computer simulation can be the easiest and very useful tool to improve the efficiency without interfering in the actual process performance.

The energetics of relativistic jets in active galactic nuclei with various kinetic powers

NASA Astrophysics Data System (ADS)

Musoke, Gibwa Rebecca; Young, Andrew; Molnar, Sandor; Birkinshaw, Mark

2018-01-01

Numerical simulations are an important tool in understanding the physical processes behind relativistic jets in active galactic nuclei. In such simulations different combinations of intrinsic jet parameters can be used to obtain the same jet kinetic powers. We present a numerical investigation of the effects of varying the jet power on the dynamic and energetic characteristics of the jets for two kinetic power regimes; in the first regime we change the jet density whilst maintaining a fixed velocity, in the second the jet density is held constant while the velocity is varied. We conduct 2D axisymmetric hydrodynamic simulations of bipolar jets propagating through an isothermal cluster atmosphere using the FLASH MHD code in pure hydrodynamics mode. The jets are simulated with kinetic powers ranging between 1045 and 1046 erg/s and internal Mach numbers ranging from 5.6 to 21.5.As the jets begin to propagate into the intracluster medium (ICM), the injected jet energy is converted into the thermal, kinetic and gravitational potential energy components of the jet cocoon and ICM. We explore the temporal evolution of the partitioning of the injected jet energy into the cocoon and the ICM and quantify the importance of entrainment process on the energy partitioning. We investigate the fraction of injected energy transferred to the thermal energy component of the jet-ICM system in the context of heating the cluster environments, noting that the jets simulated display peak thermalisation efficiencies of least 65% and a marked dependence on the jet density. We compare the efficiencies of the energy partitioning between the cocoon and ICM for the two kinetic power regimes and discuss the resulting efficiency-power scaling relations of each regime.

University of Washington/ Northwest National Marine Renewable Energy Center Tidal Current Technology Test Protocol, Instrumentation, Design Code, and Oceanographic Modeling Collaboration: Cooperative Research and Development Final Report, CRADA Number CRD-11-452

DOE Office of Scientific and Technical Information (OSTI.GOV)

Driscoll, Frederick R.

The University of Washington (UW) - Northwest National Marine Renewable Energy Center (UW-NNMREC) and the National Renewable Energy Laboratory (NREL) will collaborate to advance research and development (R&D) of Marine Hydrokinetic (MHK) renewable energy technology, specifically renewable energy captured from ocean tidal currents. UW-NNMREC is endeavoring to establish infrastructure, capabilities and tools to support in-water testing of marine energy technology. NREL is leveraging its experience and capabilities in field testing of wind systems to develop protocols and instrumentation to advance field testing of MHK systems. Under this work, UW-NNMREC and NREL will work together to develop a common instrumentation systemmore » and testing methodologies, standards and protocols. UW-NNMREC is also establishing simulation capabilities for MHK turbine and turbine arrays. NREL has extensive experience in wind turbine array modeling and is developing several computer based numerical simulation capabilities for MHK systems. Under this CRADA, UW-NNMREC and NREL will work together to augment single device and array modeling codes. As part of this effort UW NNMREC will also work with NREL to run simulations on NREL's high performance computer system.« less

Photovoltaic energy production map of Greece based on simulated and measured data

NASA Astrophysics Data System (ADS)

Vokas, Georgios A.; Lagogiannis, Konstantinos V.; Papageorgas, Panagiotis; Salame, Takla

2017-02-01

The aim of this research is in one hand to reveal the real energy production of a medium scale Photovoltaic (PV) plant located at different sites in Greece and on the other to compare measured data to the predicted ones resulted from one well-known, PV simulation software. During the last ten years a capacity of more than 2,5 GWp of PV systems has been installed in Greece. Almost 37% of the installations are ranged from 10 to 100 kWp due to favorable Feed-in-Tariff policy pricing, according to the Greek regulation. Previous investigations proved a remarkable difference between measured and predicted energy production in Greece regarding all PV systems technologies. For the purposes of this study more than 250 medium scale PV plants have been measured and more than 850 annually energy production data series for those parks have been collected. Those data constitute a great sample that has been compared to more than 225 simulations data resulted by a well-known web software for PV systems energy yield calculations with improved solar radiation database. Additionally, in order to have a visual feeling concerning the real PV energy yield footprint in Greece, an updated map has been developed and illustrated, providing a useful tool for both business and academic purposes.

A New Screening Methodology for Improved Oil Recovery Processes Using Soft-Computing Techniques

NASA Astrophysics Data System (ADS)

Parada, Claudia; Ertekin, Turgay

2010-05-01

The first stage of production of any oil reservoir involves oil displacement by natural drive mechanisms such as solution gas drive, gas cap drive and gravity drainage. Typically, improved oil recovery (IOR) methods are applied to oil reservoirs that have been depleted naturally. In more recent years, IOR techniques are applied to reservoirs even before their natural energy drive is exhausted by primary depletion. Descriptive screening criteria for IOR methods are used to select the appropriate recovery technique according to the fluid and rock properties. This methodology helps in assessing the most suitable recovery process for field deployment of a candidate reservoir. However, the already published screening guidelines neither provide information about the expected reservoir performance nor suggest a set of project design parameters, which can be used towards the optimization of the process. In this study, artificial neural networks (ANN) are used to build a high-performance neuro-simulation tool for screening different improved oil recovery techniques: miscible injection (CO2 and N2), waterflooding and steam injection processes. The simulation tool consists of proxy models that implement a multilayer cascade feedforward back propagation network algorithm. The tool is intended to narrow the ranges of possible scenarios to be modeled using conventional simulation, reducing the extensive time and energy spent in dynamic reservoir modeling. A commercial reservoir simulator is used to generate the data to train and validate the artificial neural networks. The proxy models are built considering four different well patterns with different well operating conditions as the field design parameters. Different expert systems are developed for each well pattern. The screening networks predict oil production rate and cumulative oil production profiles for a given set of rock and fluid properties, and design parameters. The results of this study show that the networks are able to recognize the strong correlation between the displacement mechanism and the reservoir characteristics as they effectively forecast hydrocarbon production for different types of reservoir undergoing diverse recovery processes. The artificial neuron networks are able to capture the similarities between different displacement mechanisms as same network architecture is successfully applied in both CO2 and N2 injection. The neuro-simulation application tool is built within a graphical user interface to facilitate the display of the results. The developed soft-computing tool offers an innovative approach to design a variety of efficient and feasible IOR processes by using artificial intelligence. The tool provides appropriate guidelines to the reservoir engineer, it facilitates the appraisal of diverse field development strategies for oil reservoirs, and it helps to reduce the number of scenarios evaluated with conventional reservoir simulation.

Achieving Actionable Results from Available Inputs: Metamodels Take Building Energy Simulations One Step Further

DOE Office of Scientific and Technical Information (OSTI.GOV)

Horsey, Henry; Fleming, Katherine; Ball, Brian

Modeling commercial building energy usage can be a difficult and time-consuming task. The increasing prevalence of optimization algorithms provides one path for reducing the time and difficulty. Many use cases remain, however, where information regarding whole-building energy usage is valuable, but the time and expertise required to run and post-process a large number of building energy simulations is intractable. A relatively underutilized option to accurately estimate building energy consumption in real time is to pre-compute large datasets of potential building energy models, and use the set of results to quickly and efficiently provide highly accurate data. This process is calledmore » metamodeling. In this paper, two case studies are presented demonstrating the successful applications of metamodeling using the open-source OpenStudio Analysis Framework. The first case study involves the U.S. Department of Energy's Asset Score Tool, specifically the Preview Asset Score Tool, which is designed to give nontechnical users a near-instantaneous estimated range of expected results based on building system-level inputs. The second case study involves estimating the potential demand response capabilities of retail buildings in Colorado. The metamodel developed in this second application not only allows for estimation of a single building's expected performance, but also can be combined with public data to estimate the aggregate DR potential across various geographic (county and state) scales. In both case studies, the unique advantages of pre-computation allow building energy models to take the place of topdown actuarial evaluations. This paper ends by exploring the benefits of using metamodels and then examines the cost-effectiveness of this approach.« less

Design of a digital phantom population for myocardial perfusion SPECT imaging research.

PubMed

Ghaly, Michael; Du, Yong; Fung, George S K; Tsui, Benjamin M W; Links, Jonathan M; Frey, Eric

2014-06-21

Digital phantoms and Monte Carlo (MC) simulations have become important tools for optimizing and evaluating instrumentation, acquisition and processing methods for myocardial perfusion SPECT (MPS). In this work, we designed a new adult digital phantom population and generated corresponding Tc-99m and Tl-201 projections for use in MPS research. The population is based on the three-dimensional XCAT phantom with organ parameters sampled from the Emory PET Torso Model Database. Phantoms included three variations each in body size, heart size, and subcutaneous adipose tissue level, for a total of 27 phantoms of each gender. The SimSET MC code and angular response functions were used to model interactions in the body and the collimator-detector system, respectively. We divided each phantom into seven organs, each simulated separately, allowing use of post-simulation summing to efficiently model uptake variations. Also, we adapted and used a criterion based on the relative Poisson effective count level to determine the required number of simulated photons for each simulated organ. This technique provided a quantitative estimate of the true noise in the simulated projection data, including residual MC simulation noise. Projections were generated in 1 keV wide energy windows from 48-184 keV assuming perfect energy resolution to permit study of the effects of window width, energy resolution, and crosstalk in the context of dual isotope MPS. We have developed a comprehensive method for efficiently simulating realistic projections for a realistic population of phantoms in the context of MPS imaging. The new phantom population and realistic database of simulated projections will be useful in performing mathematical and human observer studies to evaluate various acquisition and processing methods such as optimizing the energy window width, investigating the effect of energy resolution on image quality and evaluating compensation methods for degrading factors such as crosstalk in the context of single and dual isotope MPS.

Design of a digital phantom population for myocardial perfusion SPECT imaging research

NASA Astrophysics Data System (ADS)

Ghaly, Michael; Du, Yong; Fung, George S. K.; Tsui, Benjamin M. W.; Links, Jonathan M.; Frey, Eric

2014-06-01

Digital phantoms and Monte Carlo (MC) simulations have become important tools for optimizing and evaluating instrumentation, acquisition and processing methods for myocardial perfusion SPECT (MPS). In this work, we designed a new adult digital phantom population and generated corresponding Tc-99m and Tl-201 projections for use in MPS research. The population is based on the three-dimensional XCAT phantom with organ parameters sampled from the Emory PET Torso Model Database. Phantoms included three variations each in body size, heart size, and subcutaneous adipose tissue level, for a total of 27 phantoms of each gender. The SimSET MC code and angular response functions were used to model interactions in the body and the collimator-detector system, respectively. We divided each phantom into seven organs, each simulated separately, allowing use of post-simulation summing to efficiently model uptake variations. Also, we adapted and used a criterion based on the relative Poisson effective count level to determine the required number of simulated photons for each simulated organ. This technique provided a quantitative estimate of the true noise in the simulated projection data, including residual MC simulation noise. Projections were generated in 1 keV wide energy windows from 48-184 keV assuming perfect energy resolution to permit study of the effects of window width, energy resolution, and crosstalk in the context of dual isotope MPS. We have developed a comprehensive method for efficiently simulating realistic projections for a realistic population of phantoms in the context of MPS imaging. The new phantom population and realistic database of simulated projections will be useful in performing mathematical and human observer studies to evaluate various acquisition and processing methods such as optimizing the energy window width, investigating the effect of energy resolution on image quality and evaluating compensation methods for degrading factors such as crosstalk in the context of single and dual isotope MPS.

OECD-NEA Expert Group on Multi-Physics Experimental Data, Benchmarks and Validation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Valentine, Timothy; Rohatgi, Upendra S.

High-fidelity, multi-physics modeling and simulation (M&S) tools are being developed and utilized for a variety of applications in nuclear science and technology and show great promise in their abilities to reproduce observed phenomena for many applications. Even with the increasing fidelity and sophistication of coupled multi-physics M&S tools, the underpinning models and data still need to be validated against experiments that may require a more complex array of validation data because of the great breadth of the time, energy and spatial domains of the physical phenomena that are being simulated. The Expert Group on Multi-Physics Experimental Data, Benchmarks and Validationmore » (MPEBV) of the Nuclear Energy Agency (NEA) of the Organization for Economic Cooperation and Development (OECD) was formed to address the challenges with the validation of such tools. The work of the MPEBV expert group is shared among three task forces to fulfill its mandate and specific exercises are being developed to demonstrate validation principles for common industrial challenges. This paper describes the overall mission of the group, the specific objectives of the task forces, the linkages among the task forces, and the development of a validation exercise that focuses on a specific reactor challenge problem.« less

Improvement of AEP Predictions Using Diurnal CFD Modelling with Site-Specific Stability Weightings Provided from Mesoscale Simulation

NASA Astrophysics Data System (ADS)

Hristov, Y.; Oxley, G.; Žagar, M.

2014-06-01

The Bolund measurement campaign, performed by Danish Technical University (DTU) Wind Energy Department (also known as RISØ), provided significant insight into wind flow modeling over complex terrain. In the blind comparison study several modelling solutions were submitted with the vast majority being steady-state Computational Fluid Dynamics (CFD) approaches with two equation k-epsilon turbulence closure. This approach yielded the most accurate results, and was identified as the state-of-the-art tool for wind turbine generator (WTG) micro-siting. Based on the findings from Bolund, further comparison between CFD and field measurement data has been deemed essential in order to improve simulation accuracy for turbine load and long-term Annual Energy Production (AEP) estimations. Vestas Wind Systems A/S is a major WTG original equipment manufacturer (OEM) with an installed base of over 60GW in over 70 countries accounting for 19% of the global installed base. The Vestas Performance and Diagnostic Centre (VPDC) provides online live data to more than 47GW of these turbines allowing a comprehensive comparison between modelled and real-world energy production data. In previous studies, multiple sites have been simulated with a steady neutral CFD formulation for the atmospheric surface layer (ASL), and wind resource (RSF) files have been generated as a base for long-term AEP predictions showing significant improvement over predictions performed with the industry standard linear WAsP tool. In this study, further improvements to the wind resource file generation with CFD are examined using an unsteady diurnal cycle approach with a full atmospheric boundary layer (ABL) formulation, with the unique stratifications throughout the cycle weighted according to mesoscale simulated sectorwise stability frequencies.

The dark side of photovoltaic — 3D simulation of glare assessing risk and discomfort

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rose, Thomas; Wollert, Alexander

2015-04-15

Photovoltaic (PV) systems form an important force in the implementation of renewable energies, but as we all know, the force has always its dark side. Besides efficiency considerations and discussions about architectures of power distribution networks, the increasing numbers of installations of PV systems for implementing renewable energies have secondary effects. PV systems can generate glare due to optical reflections and hence might be a serious concern. On the one hand, glare could affect safety, e.g. regarding traffic. On the other hand, glare is a constant source of discomfort in vicinities of PV systems. Hence, assessment of glare is decisivemore » for the success of renewable energies near municipalities and traffic zones for the success of solar power. Several courts decided on the change of PV systems and even on their de-installation because of glare effects. Thus, location-based assessments are required to limit potential reflections and to avoid risks for public infrastructure or discomfort of residents. The question arises on how to calculate reflections accurately according to the environment's topography. Our approach is founded in a 3D-based simulation methodology to calculate and visualize reflections based on the geometry of the environment of PV systems. This computational model is implemented by an interactive tool for simulation and visualization. Hence, project planners receive flexible assistance for adjusting the parameters of solar panels amid the planning process and in particular before the installation of a PV system. - Highlights: • Solar panels cause glare that impacts neighborhoods and traffic infrastructures. • Glare might cause disability and discomfort. • 3D environment for the calculation of glare • Interactive tool to simulate and visualize reflections • Impact assessment of solar power plant farms.« less

Examining ion channel properties using free-energy methods.

PubMed

Domene, Carmen; Furini, Simone

2009-01-01

Recent advances in structural biology have revealed the architecture of a number of transmembrane channels, allowing for these complex biological systems to be understood in atomistic detail. Computational simulations are a powerful tool by which the dynamic and energetic properties, and thereby the function of these protein architectures, can be investigated. The experimentally observable properties of a system are often determined more by energetic than dynamics, and therefore understanding the underlying free energy (FE) of biophysical processes is of crucial importance. Critical to the accurate evaluation of FE values are the problems of obtaining accurate sampling of complex biological energy landscapes, and of obtaining accurate representations of the potential energy of a system, this latter problem having been addressed through the development of molecular force fields. While these challenges are common to all FE methods, depending on the system under study, and the questions being asked of it, one technique for FE calculation may be preferable to another, the choice of method and simulation protocol being crucial to achieve efficiency. Applied in a correct manner, FE calculations represent a predictive and affordable computational tool with which to make relevant contact with experiments. This chapter, therefore, aims to give an overview of the most widely implemented computational methods used to calculate the FE associated with particular biochemical or biophysical events, and to highlight their recent applications to ion channels. Copyright © 2009 Elsevier Inc. All rights reserved.

Linking Automated Data Analysis and Visualization with Applications in Developmental Biology and High-Energy Physics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ruebel, Oliver

2009-11-20

Knowledge discovery from large and complex collections of today's scientific datasets is a challenging task. With the ability to measure and simulate more processes at increasingly finer spatial and temporal scales, the increasing number of data dimensions and data objects is presenting tremendous challenges for data analysis and effective data exploration methods and tools. Researchers are overwhelmed with data and standard tools are often insufficient to enable effective data analysis and knowledge discovery. The main objective of this thesis is to provide important new capabilities to accelerate scientific knowledge discovery form large, complex, and multivariate scientific data. The research coveredmore » in this thesis addresses these scientific challenges using a combination of scientific visualization, information visualization, automated data analysis, and other enabling technologies, such as efficient data management. The effectiveness of the proposed analysis methods is demonstrated via applications in two distinct scientific research fields, namely developmental biology and high-energy physics.Advances in microscopy, image analysis, and embryo registration enable for the first time measurement of gene expression at cellular resolution for entire organisms. Analysis of high-dimensional spatial gene expression datasets is a challenging task. By integrating data clustering and visualization, analysis of complex, time-varying, spatial gene expression patterns and their formation becomes possible. The analysis framework MATLAB and the visualization have been integrated, making advanced analysis tools accessible to biologist and enabling bioinformatic researchers to directly integrate their analysis with the visualization. Laser wakefield particle accelerators (LWFAs) promise to be a new compact source of high-energy particles and radiation, with wide applications ranging from medicine to physics. To gain insight into the complex physical processes of particle acceleration, physicists model LWFAs computationally. The datasets produced by LWFA simulations are (i) extremely large, (ii) of varying spatial and temporal resolution, (iii) heterogeneous, and (iv) high-dimensional, making analysis and knowledge discovery from complex LWFA simulation data a challenging task. To address these challenges this thesis describes the integration of the visualization system VisIt and the state-of-the-art index/query system FastBit, enabling interactive visual exploration of extremely large three-dimensional particle datasets. Researchers are especially interested in beams of high-energy particles formed during the course of a simulation. This thesis describes novel methods for automatic detection and analysis of particle beams enabling a more accurate and efficient data analysis process. By integrating these automated analysis methods with visualization, this research enables more accurate, efficient, and effective analysis of LWFA simulation data than previously possible.« less

Supporting Current Energy Conversion Projects through Numerical Modeling

NASA Astrophysics Data System (ADS)

James, S. C.; Roberts, J.

2016-02-01

The primary goals of current energy conversion (CEC) technology being developed today are to optimize energy output and minimize environmental impact. CEC turbines generate energy from tidal and current systems and create wakes that interact with turbines located downstream of a device. The placement of devices can greatly influence power generation and structural reliability. CECs can also alter the environment surrounding the turbines, such as flow regimes, sediment dynamics, and water quality. These alterations pose potential stressors to numerous environmental receptors. Software is needed to investigate specific CEC sites to simulate power generation and hydrodynamic responses of a flow through a CEC turbine array so that these potential impacts can be evaluated. Moreover, this software can be used to optimize array layouts that yield the least changes to the environmental (i.e., hydrodynamics, sediment dynamics, and water quality). Through model calibration exercises, simulated wake profiles and turbulence intensities compare favorably to the experimental data and demonstrate the utility and accuracy of a fast-running tool for future siting and analysis of CEC arrays in complex domains. The Delft3D modeling tool facilitates siting of CEC projects through optimization of array layouts and evaluation of potential environmental effect all while provide a common "language" for academics, industry, and regulators to be able to discuss the implications of marine renewable energy projects. Given the enormity of any full-scale marine renewable energy project, it necessarily falls to modeling to evaluate how array operations must be addressed in an environmental impact statement in a way that engenders confidence in the assessment of the CEC array to minimize environmental effects.

GridLAB-D: An Agent-Based Simulation Framework for Smart Grids

DOE PAGES

Chassin, David P.; Fuller, Jason C.; Djilali, Ned

2014-01-01

Simulation of smart grid technologies requires a fundamentally new approach to integrated modeling of power systems, energy markets, building technologies, and the plethora of other resources and assets that are becoming part of modern electricity production, delivery, and consumption systems. As a result, the US Department of Energy’s Office of Electricity commissioned the development of a new type of power system simulation tool called GridLAB-D that uses an agent-based approach to simulating smart grids. This paper presents the numerical methods and approach to time-series simulation used by GridLAB-D and reviews applications in power system studies, market design, building control systemmore » design, and integration of wind power in a smart grid.« less

Adaptive smart simulator for characterization and MPPT construction of PV array

NASA Astrophysics Data System (ADS)

Ouada, Mehdi; Meridjet, Mohamed Salah; Dib, Djalel

2016-07-01

Partial shading conditions are among the most important problems in large photovoltaic array. Many works of literature are interested in modeling, control and optimization of photovoltaic conversion of solar energy under partial shading conditions, The aim of this study is to build a software simulator similar to hard simulator and to produce a shading pattern of the proposed photovoltaic array in order to use the delivered information to obtain an optimal configuration of the PV array and construct MPPT algorithm. Graphical user interfaces (Matlab GUI) are built using a developed script, this tool is easy to use, simple, and has a rapid of responsiveness, the simulator supports large array simulations that can be interfaced with MPPT and power electronic converters.

Comparison of simulated and measured spectra from an X-ray tube for the energies between 20 and 35 keV

NASA Astrophysics Data System (ADS)

Yücel, M.; Emirhan, E.; Bayrak, A.; Ozben, C. S.; Yücel, E. Barlas

2015-11-01

Design and production of a simple and low cost X-ray imaging system that can be used for light industrial applications was targeted in the Nuclear Physics Laboratory of Istanbul Technical University. In this study, production, transmission and detection of X-rays were simulated for the proposed imaging device. OX/70-P dental tube was used and X-ray spectra simulated by Geant4 were validated by comparison with X-ray spectra measured between 20 and 35 keV. Relative detection efficiency of the detector was also determined to confirm the physics processes used in the simulations. Various time optimization tools were performed to reduce the simulation time.

GridLAB-D: An Agent-Based Simulation Framework for Smart Grids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chassin, David P.; Fuller, Jason C.; Djilali, Ned

2014-06-23

Simulation of smart grid technologies requires a fundamentally new approach to integrated modeling of power systems, energy markets, building technologies, and the plethora of other resources and assets that are becoming part of modern electricity production, delivery, and consumption systems. As a result, the US Department of Energy’s Office of Electricity commissioned the development of a new type of power system simulation tool called GridLAB-D that uses an agent-based approach to simulating smart grids. This paper presents the numerical methods and approach to time-series simulation used by GridLAB-D and reviews applications in power system studies, market design, building control systemmore » design, and integration of wind power in a smart grid.« less

Cross-platform validation and analysis environment for particle physics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chekanov, S. V.; Pogrebnyak, I.; Wilbern, D.

A multi-platform validation and analysis framework for public Monte Carlo simulation for high-energy particle collisions is discussed. The front-end of this framework uses the Python programming language, while the back-end is written in Java, which provides a multi-platform environment that can be run from a web browser and can easily be deployed at the grid sites. The analysis package includes all major software tools used in high-energy physics, such as Lorentz vectors, jet algorithms, histogram packages, graphic canvases, and tools for providing data access. This multi-platform software suite, designed to minimize OS-specific maintenance and deployment time, is used for onlinemore » validation of Monte Carlo event samples through a web interface.« less

Analysis of EnergyPlus for use in residential building energy optimization

NASA Astrophysics Data System (ADS)

Spencer, Justin S.

This work explored the utility of EnergyPlus as a simulation engine for doing residential building energy optimization, with the objective of finding the modeling areas that require further development in EnergyPlus for residential optimization applications. This work was conducted primarily during 2006-2007, with publication occurring later in 2010. The assessments and recommendations apply to the simulation tool versions available in 2007. During this work, an EnergyPlus v2.0 (2007) input file generator was developed for use in BEopt 0.8.0.4 (2007). BEopt 0.8.0.4 is a residential Building Energy optimization program developed at the National Renewable Energy Laboratory in Golden, Colorado. Residential modeling capabilities of EnergyPlus v2.0 were scrutinized and tested. Modeling deficiencies were identified in a number of areas. These deficiencies were compared to deficiencies in the DOE2.2 V44E4(2007)/TRNSYS simulation engines. The highest priority gaps in EnergyPlus v2.0's residential modeling capability are in infiltration, duct leakage, and foundation modeling. Optimization results from DOE2.2 V44E4 and EnergyPlus v2.0 were analyzed to search for modeling differences that have a significant impact on optimization results. Optimal buildings at different energy savings levels were compared to look for biases. It was discovered that the EnergyPlus v2.0 optimizations consistently chose higher wall insulation levels than the DOE2.2 V44E4 optimizations. The points composing the optimal paths chosen by DOE2.2 V44E4 and EnergyPlus v2.0 were compared to look for points chosen by one optimization that were significantly different from the other optimal path. These outliers were compared to consensus optimal points to determine the simulation differences that cause disparities in the optimization results. The differences were primarily caused by modeling of window radiation exchange and HVAC autosizing.

Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

DOE PAGES

Tait, E. W.; Ratcliff, L. E.; Payne, M. C.; ...

2016-04-20

Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree withmore » those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. As a result, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable.« less

Density functional calculations on structural materials for nuclear energy applications and functional materials for photovoltaic energy applications (abstract only).

PubMed

Domain, C; Olsson, P; Becquart, C S; Legris, A; Guillemoles, J F

2008-02-13

Ab initio density functional theory calculations are carried out in order to predict the evolution of structural materials under aggressive working conditions such as cases with exposure to corrosion and irradiation, as well as to predict and investigate the properties of functional materials for photovoltaic energy applications. Structural metallic materials used in nuclear facilities are subjected to irradiation which induces the creation of large amounts of point defects. These defects interact with each other as well as with the different elements constituting the alloys, which leads to modifications of the microstructure and the mechanical properties. VASP (Vienna Ab initio Simulation Package) has been used to determine the properties of point defect clusters and also those of extended defects such as dislocations. The resulting quantities, such as interaction energies and migration energies, are used in larger scale simulation methods in order to build predictive tools. For photovoltaic energy applications, ab initio calculations are used in order to search for new semiconductors and possible element substitutions for existing ones in order to improve their efficiency.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andrews, Madison Theresa; Bates, Cameron Russell; Mckigney, Edward Allen

Here, this work presents the organic scintillation simulation capabilities of DRiFT, a post-processing Detector Response Function Toolkit for MCNPR output. DRiFT is used to create realistic scintillation detector response functions to incident neutron and gamma mixed- field radiation. As a post-processing tool, DRiFT leverages the extensively validated radiation transport capabilities of MCNPR ®6, which also provides the ability to simulate complex sources and geometries. DRiFT is designed to be flexible, it allows the user to specify scintillator material, PMT type, applied PMT voltage, and quenching data used in simulations. The toolkit's capabilities, which include the generation of pulse shape discriminationmore » plots and full-energy detector spectra, are demonstrated in a comparison of measured and simulated neutron contributions from 252Cf and PuBe, and photon spectra from 22Na and 228Th sources. DRiFT reproduced energy resolution effects observed in EJ-301 measurements through the inclusion of scintillation yield variances, photon transport noise, and PMT photocathode and multiplication noise.« less

Comparison of Non-Parabolic Hydrodynamic Simulations for Semiconductor Devices

NASA Technical Reports Server (NTRS)

Smith, A. W.; Brennan, K. F.

1996-01-01

Parabolic drift-diffusion simulators are common engineering level design tools for semiconductor devices. Hydrodynamic simulators, based on the parabolic band approximation, are becoming more prevalent as device dimensions shrink and energy transport effects begin to dominate device characteristic. However, band structure effects present in state-of-the-art devices necessitate relaxing the parabolic band approximation. This paper presents simulations of ballistic diodes, a benchmark device, of Si and GaAs using two different non-parabolic hydrodynamic formulations. The first formulation uses the Kane dispersion relationship in the derivation of the conservation equations. The second model uses a power law dispersion relation {(hk)(exp 2)/2m = xW(exp Y)}. Current-voltage relations show that for the ballistic diodes considered. the non-parabolic formulations predict less current than the parabolic case. Explanations of this will be provided by examination of velocity and energy profiles. At low bias, the simulations based on the Kane formulation predict greater current flow than the power law formulation. As the bias is increased this trend changes and the power law predicts greater current than the Kane formulation. It will be shown that the non-parabolicity and energy range of the hydrodynamic model based on the Kane dispersion relation are limited due to the binomial approximation which was utilized in the derivation.

Dynamic Shade and Irradiance Simulation of Aquatic ...

EPA Pesticide Factsheets

Penumbra is a landscape shade and irradiance simulation model that simulates how solar energy spatially and temporally interacts within dynamic ecosystems such as riparian zones, forests, and other terrain that cast topological shadows. Direct and indirect solar energy accumulates across landscapes and is the main energy driver for increasing aquatic and landscape temperatures at both local and holistic scales. Landscape disturbances such as landuse change, clear cutting, and fire can cause significant variations in the resulting irradiance reaching particular locations. Penumbra can simulate solar angles and irradiance at definable temporal grains as low as one minute while simulating landscape shadowing up to an entire year. Landscapes can be represented at sub-meter resolutions with appropriate spatial data inputs, such as field data or elevation and surface object heights derived from light detection and ranging (LiDAR) data. This work describes Penumbra’s framework and methodology, external model integration capability, and appropriate model application for a variety of watershed restoration project types. First, an overview of Penumbra’s framework reveals what this model adds to the existing ecological modeling domain. Second, Penumbra’s stand-alone and integration modes are explained and demonstrated. Stand-alone modeling results are showcased within the 3-D visualization tool VISTAS (VISualizing Terrestrial-Aquatic Systems), which fluently summariz

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zitney, S.E.

Emerging fossil energy power generation systems must operate with unprecedented efficiency and near-zero emissions, while optimizing profitably amid cost fluctuations for raw materials, finished products, and energy. To help address these challenges, the fossil energy industry will have to rely increasingly on the use advanced computational tools for modeling and simulating complex process systems. In this paper, we present the computational research challenges and opportunities for the optimization of fossil energy power generation systems across the plant lifecycle from process synthesis and design to plant operations. We also look beyond the plant gates to discuss research challenges and opportunities formore » enterprise-wide optimization, including planning, scheduling, and supply chain technologies.« less

Mapping the Energy Cascade in the North Atlantic Ocean: The Coarse-graining Approach

DOE PAGES

Aluie, Hussein; Hecht, Matthew; Vallis, Geoffrey K.

2017-11-14

A coarse-graining framework is implemented to analyze nonlinear processes, measure energy transfer rates and map out the energy pathways from simulated global ocean data. Traditional tools to measure the energy cascade from turbulence theory, such as spectral flux or spectral transfer rely on the assumption of statistical homogeneity, or at least a large separation between the scales of motion and the scales of statistical inhomogeneity. The coarse-graining framework allows for probing the fully nonlinear dynamics simultaneously in scale and in space, and is not restricted by those assumptions. This study describes how the framework can be applied to ocean flows.

Mapping the Energy Cascade in the North Atlantic Ocean: The Coarse-graining Approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aluie, Hussein; Hecht, Matthew; Vallis, Geoffrey K.

A coarse-graining framework is implemented to analyze nonlinear processes, measure energy transfer rates and map out the energy pathways from simulated global ocean data. Traditional tools to measure the energy cascade from turbulence theory, such as spectral flux or spectral transfer rely on the assumption of statistical homogeneity, or at least a large separation between the scales of motion and the scales of statistical inhomogeneity. The coarse-graining framework allows for probing the fully nonlinear dynamics simultaneously in scale and in space, and is not restricted by those assumptions. This study describes how the framework can be applied to ocean flows.

Wave energy converter effects on wave propagation: A sensitivity study in Monterey Bay, CA

NASA Astrophysics Data System (ADS)

Chang, G.; Jones, C. A.; Roberts, J.; Magalen, J.; Ruehl, K.; Chartrand, C.

2014-12-01

The development of renewable offshore energy in the United States is growing rapidly and wave energy is one of the largest resources currently being evaluated. The deployment of wave energy converter (WEC) arrays required to harness this resource could feasibly number in the hundreds of individual devices. The WEC arrays have the potential to alter nearshore wave propagation and circulation patterns and ecosystem processes. As the industry progresses from pilot- to commercial-scale it is important to understand and quantify the effects of WECs on the natural nearshore processes that support a local, healthy ecosystem. To help accelerate the realization of commercial-scale wave power, predictive modeling tools have been developed and utilized to evaluate the likelihood of environmental impact. At present, direct measurements of the effects of different types of WEC arrays on nearshore wave propagation are not available; therefore wave model simulations provide the groundwork for investigations of the sensitivity of model results to prescribed WEC characteristics over a range of anticipated wave conditions. The present study incorporates a modified version of an industry standard wave modeling tool, SWAN (Simulating WAves Nearshore), to simulate wave propagation through a hypothetical WEC array deployment site on the California coast. The modified SWAN, referred to as SNL-SWAN, incorporates device-specific WEC power take-off characteristics to more accurately evaluate a WEC device's effects on wave propagation. The primary objectives were to investigate the effects of a range of WEC devices and device and array characteristics (e.g., device spacing, number of WECs in an array) on nearshore wave propagation using SNL-SWAN model simulations. Results showed that significant wave height was most sensitive to variations in WEC device type and size and the number of WEC devices in an array. Locations in the lee centerline of the arrays in each modeled scenario showed the largest potential changes in wave height. The SNL-SWAN model simulations for various WEC devices provide the basis for a solid model understanding, giving the confidence necessary for future WEC evaluations.

Computational simulations of supersonic magnetohydrodynamic flow control, power and propulsion systems

NASA Astrophysics Data System (ADS)

Wan, Tian

This work is motivated by the lack of fully coupled computational tool that solves successfully the turbulent chemically reacting Navier-Stokes equation, the electron energy conservation equation and the electric current Poisson equation. In the present work, the abovementioned equations are solved in a fully coupled manner using fully implicit parallel GMRES methods. The system of Navier-Stokes equations are solved using a GMRES method with combined Schwarz and ILU(0) preconditioners. The electron energy equation and the electric current Poisson equation are solved using a GMRES method with combined SOR and Jacobi preconditioners. The fully coupled method has also been implemented successfully in an unstructured solver, US3D, and convergence test results were presented. This new method is shown two to five times faster than the original DPLR method. The Poisson solver is validated with analytic test problems. Then, four problems are selected; two of them are computed to explore the possibility of onboard MHD control and power generation, and the other two are simulation of experiments. First, the possibility of onboard reentry shock control by a magnetic field is explored. As part of a previous project, MHD power generation onboard a re-entry vehicle is also simulated. Then, the MHD acceleration experiments conducted at NASA Ames research center are simulated. Lastly, the MHD power generation experiments known as the HVEPS project are simulated. For code validation, the scramjet experiments at University of Queensland are simulated first. The generator section of the HVEPS test facility is computed then. The main conclusion is that the computational tool is accurate for different types of problems and flow conditions, and its accuracy and efficiency are necessary when the flow complexity increases.

GLIMPSE: A GCAM-USA-based tool for supporting coordinated energy and environmental planning

EPA Science Inventory

GCAM-USA is an integrated assessment model, meaning that it simulates the interactions among human and earth systems. GCAM-USA is derived from GCAM, which represents the U.S. as one region within a 32-region global model. GCAM-USA subdivides the U.S. region into 50 states and the...

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zitney, S.E.

This presentation will examine process systems engineering R&D needs for application to advanced fossil energy (FE) systems and highlight ongoing research activities at the National Energy Technology Laboratory (NETL) under the auspices of a recently launched Collaboratory for Process & Dynamic Systems Research. The three current technology focus areas include: 1) High-fidelity systems with NETL's award-winning Advanced Process Engineering Co-Simulator (APECS) technology for integrating process simulation with computational fluid dynamics (CFD) and virtual engineering concepts, 2) Dynamic systems with R&D on plant-wide IGCC dynamic simulation, control, and real-time training applications, and 3) Systems optimization including large-scale process optimization, stochastic simulationmore » for risk/uncertainty analysis, and cost estimation. Continued R&D aimed at these and other key process systems engineering models, methods, and tools will accelerate the development of advanced gasification-based FE systems and produce increasingly valuable outcomes for DOE and the Nation.« less

A novel energy conversion based method for velocity correction in molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jin, Hanhui; Collaborative Innovation Center of Advanced Aero-Engine, Hangzhou 310027; Liu, Ningning

2017-05-01

Molecular dynamics (MD) simulation has become an important tool for studying micro- or nano-scale dynamics and the statistical properties of fluids and solids. In MD simulations, there are mainly two approaches: equilibrium and non-equilibrium molecular dynamics (EMD and NEMD). In this paper, a new energy conversion based correction (ECBC) method for MD is developed. Unlike the traditional systematic correction based on macroscopic parameters, the ECBC method is developed strictly based on the physical interaction processes between the pair of molecules or atoms. The developed ECBC method can apply to EMD and NEMD directly. While using MD with this method, themore » difference between the EMD and NEMD is eliminated, and no macroscopic parameters such as external imposed potentials or coefficients are needed. With this method, many limits of using MD are lifted. The application scope of MD is greatly extended.« less

Molecular-dynamics simulations of urea nucleation from aqueous solution

PubMed Central

Salvalaglio, Matteo; Perego, Claudio; Giberti, Federico; Mazzotti, Marco; Parrinello, Michele

2015-01-01

Despite its ubiquitous character and relevance in many branches of science and engineering, nucleation from solution remains elusive. In this framework, molecular simulations represent a powerful tool to provide insight into nucleation at the molecular scale. In this work, we combine theory and molecular simulations to describe urea nucleation from aqueous solution. Taking advantage of well-tempered metadynamics, we compute the free-energy change associated to the phase transition. We find that such a free-energy profile is characterized by significant finite-size effects that can, however, be accounted for. The description of the nucleation process emerging from our analysis differs from classical nucleation theory. Nucleation of crystal-like clusters is in fact preceded by large concentration fluctuations, indicating a predominant two-step process, whereby embryonic crystal nuclei emerge from dense, disordered urea clusters. Furthermore, in the early stages of nucleation, two different polymorphs are seen to compete. PMID:25492932

Molecular-dynamics simulations of urea nucleation from aqueous solution.

PubMed

Salvalaglio, Matteo; Perego, Claudio; Giberti, Federico; Mazzotti, Marco; Parrinello, Michele

2015-01-06

Despite its ubiquitous character and relevance in many branches of science and engineering, nucleation from solution remains elusive. In this framework, molecular simulations represent a powerful tool to provide insight into nucleation at the molecular scale. In this work, we combine theory and molecular simulations to describe urea nucleation from aqueous solution. Taking advantage of well-tempered metadynamics, we compute the free-energy change associated to the phase transition. We find that such a free-energy profile is characterized by significant finite-size effects that can, however, be accounted for. The description of the nucleation process emerging from our analysis differs from classical nucleation theory. Nucleation of crystal-like clusters is in fact preceded by large concentration fluctuations, indicating a predominant two-step process, whereby embryonic crystal nuclei emerge from dense, disordered urea clusters. Furthermore, in the early stages of nucleation, two different polymorphs are seen to compete.

Perspective: Machine learning potentials for atomistic simulations

NASA Astrophysics Data System (ADS)

Behler, Jörg

2016-11-01

Nowadays, computer simulations have become a standard tool in essentially all fields of chemistry, condensed matter physics, and materials science. In order to keep up with state-of-the-art experiments and the ever growing complexity of the investigated problems, there is a constantly increasing need for simulations of more realistic, i.e., larger, model systems with improved accuracy. In many cases, the availability of sufficiently efficient interatomic potentials providing reliable energies and forces has become a serious bottleneck for performing these simulations. To address this problem, currently a paradigm change is taking place in the development of interatomic potentials. Since the early days of computer simulations simplified potentials have been derived using physical approximations whenever the direct application of electronic structure methods has been too demanding. Recent advances in machine learning (ML) now offer an alternative approach for the representation of potential-energy surfaces by fitting large data sets from electronic structure calculations. In this perspective, the central ideas underlying these ML potentials, solved problems and remaining challenges are reviewed along with a discussion of their current applicability and limitations.

Dynamics of Photoexcited State of Semiconductor Quantum Dots

NASA Astrophysics Data System (ADS)

Trivedi, Dhara J.

In this thesis, non-adiabatic molecular dynamics (NAMD) of excited states in semiconductor quantum dots are investigated. Nanoscale systems provide important opportunities for theory and computation for research because the experimental tools often provide an incomplete picture of the structure and/or function of nanomaterials, and theory can often fill in missing features crucial in understanding what is being measured. The simulation of NAMD is an indispensable tool for understanding complex ultrafast photoinduced processes such as charge and energy transfer, thermal relaxation, and charge recombination. Based on the state-of-the-art ab initio approaches in both the energy and time domains, the thesis presents a comprehensive discussion of the dynamical processes in quantum dots, ranging from the initial photon absorption to the final emission. We investigate the energy relaxation and transfer rates in pure and surface passivated quantum dots of different sizes. The study establishes the fundamental mechanisms of the electron and hole relaxation processes with and without hole traps. We develop and implement more accurate and efficient methods for NAMD. These methods are advantageous over the traditional ones when one encounters classically forbidden transitions. We also explore the effect of decoherence and non-adiabatic couplings on the dynamics. The results indicate significant influence on the accuracy and related computational cost of the simulated dynamics.

Warthog: A MOOSE-Based Application for the Direct Code Coupling of BISON and PROTEUS

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCaskey, Alexander J.; Slattery, Stuart; Billings, Jay Jay

The Nuclear Energy Advanced Modeling and Simulation (NEAMS) program from the Department of Energy's Office of Nuclear Energy provides a robust toolkit for the modeling and simulation of current and future advanced nuclear reactor designs. This toolkit provides these technologies organized across product lines: two divisions targeted at fuels and end-to-end reactor modeling, and a third for integration, coupling, and high-level workflow management. The Fuels Product Line and the Reactor Product line provide advanced computational technologies that serve each respective field well, however, their current lack of integration presents a major impediment to future improvements of simulation solution fidelity. Theremore » is a desire for the capability to mix and match tools across Product Lines in an effort to utilize the best from both to improve NEAMS modeling and simulation technologies. This report details a new effort to provide this Product Line interoperability through the development of a new application called Warthog. This application couples the BISON Fuel Performance application from the Fuels Product Line and the PROTEUS Core Neutronics application from the Reactors Product Line in an effort to utilize the best from all parts of the NEAMS toolkit and improve overall solution fidelity of nuclear fuel simulations. To achieve this, Warthog leverages as much prior work from the NEAMS program as possible, and in doing so, enables interoperability between the disparate MOOSE and SHARP frameworks, and the libMesh and MOAB mesh data formats. This report describes this work in full. We begin with a detailed look at the individual NEAMS framework technologies used and developed in the various Product Lines, and the current status of their interoperability. We then introduce the Warthog application: its overall architecture and the ways it leverages the best existing tools from across the NEAMS toolkit to enable BISON-PROTEUS integration. Furthermore, we show how Warthog leverages a tool known as DataTransferKit to seamlessly enable the transfer for solution data between disparate frameworks and mesh formats. To end, we demonstrate tests for the direct software coupling of BISON and PROTEUS using Warthog, and discuss current impediments and solutions to the construction of physically realistic input models for this coupled BISON-PROTEUS system.« less

A model of tungsten anode x-ray spectra.

PubMed

Hernández, G; Fernández, F

2016-08-01

A semiempirical model for x-ray production in tungsten thick-targets was evaluated using a new characterization of electron fluence. Electron fluence is modeled taking into account both the energy and angular distributions, each of them adjusted to Monte Carlo simulated data. Distances were scaled by the CSDA range to reduce the energy dependence. Bremsstrahlung production was found by integrating the cross section with the fluence in a 1D penetration model. Characteristic radiation was added using a semiempirical law whose validity was checked. The results were compared the experimental results of Bhat et al., with the SpekCalc numerical tool, and with mcnpx simulation results from the work of Hernandez and Boone. The model described shows better agreement with the experimental results than the SpekCalc predictions in the sense of area between the spectra. A general improvement of the predictions of half-value layers is also found. The results are also in good agreement with the simulation results in the 50-640 keV energy range. A complete model for x-ray production in thick bremsstrahlung targets has been developed, improving the results of previous works and extending the energy range covered to the 50-640 keV interval.

Energy performance analysis of a detached single-family house to be refurbished

NASA Astrophysics Data System (ADS)

Aleixo, Kevin; Curado, António

2017-07-01

This study was developed with the purpose of analyzing the reinforcement of the energy performance in a detached single-family house to be refurbished, using this building as a case-study for simulation and experimental analysis. The building is located in Viana do Castelo, a city in the northwest of Portugal nearby the Atlantic Ocean. The developed study was carried out in order to characterize the thermal performance of the house, using simulation analysis in a dynamic regime. The energy consumption study was developed in permanent regime analysis, using simulation tools. At the end, the study aimed to propose and define the best retrofitting solutions, both passive and active, and to improve the energy performance of the building. The outcomes of the study provided the importance of passive retrofitting solutions on thermal comfort and energy performance. The use of a set of thermal solutions, as the insulation of the roof, walls and the windows, it is possible to achieve a global gain of 0, 63 °C and to reduce energy consumption in 61, 46 [kWh/m2.year]. The study of the building in a simplified thermal regime, according to the Portuguese energy efficiency regulation, allowed the determination of the energy efficiency class of the house and retrofitting solutions proposed. The initial energy performance class of the building is C. With the application of a passive set of solutions, it's possible to improve the energy performance to a class B. With the implementation of some active solutions, it is possible to reach an energy class A +.

In silico free energy predictions for ionic liquid-assisted exfoliation of a graphene bilayer into individual graphene nanosheets.

PubMed

Kamath, Ganesh; Baker, Gary A

2012-06-14

Free energies for graphene exfoliation from bilayer graphene using ionic liquids based on various cations paired with the bis(trifluoromethylsulfonyl)imide anion were determined from adaptive bias force-molecular dynamics (ABF-MD) simulation and fall in excellent qualitative agreement with experiment. This method has notable potential as an a priori screening tool for performance based rank order prediction of novel ionic liquids for the dispersion and exfoliation of various nanocarbons and inorganic graphene analogues.

Nuclear Energy Knowledge and Validation Center (NEKVaC) Needs Workshop Summary Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gougar, Hans

2015-02-01

The Department of Energy (DOE) has made significant progress developing simulation tools to predict the behavior of nuclear systems with greater accuracy and of increasing our capability to predict the behavior of these systems outside of the standard range of applications. These analytical tools require a more complex array of validation tests to accurately simulate the physics and multiple length and time scales. Results from modern simulations will allow experiment designers to narrow the range of conditions needed to bound system behavior and to optimize the deployment of instrumentation to limit the breadth and cost of the campaign. Modern validation,more » verification and uncertainty quantification (VVUQ) techniques enable analysts to extract information from experiments in a systematic manner and provide the users with a quantified uncertainty estimate. Unfortunately, the capability to perform experiments that would enable taking full advantage of the formalisms of these modern codes has progressed relatively little (with some notable exceptions in fuels and thermal-hydraulics); the majority of the experimental data available today is the "historic" data accumulated over the last decades of nuclear systems R&D. A validated code-model is a tool for users. An unvalidated code-model is useful for code developers to gain understanding, publish research results, attract funding, etc. As nuclear analysis codes have become more sophisticated, so have the measurement and validation methods and the challenges that confront them. A successful yet cost-effective validation effort requires expertise possessed only by a few, resources possessed only by the well-capitalized (or a willing collective), and a clear, well-defined objective (validating a code that is developed to satisfy the need(s) of an actual user). To that end, the Idaho National Laboratory established the Nuclear Energy Knowledge and Validation Center to address the challenges of modern code validation and to manage the knowledge from past, current, and future experimental campaigns. By pulling together the best minds involved in code development, experiment design, and validation to establish and disseminate best practices and new techniques, the Nuclear Energy Knowledge and Validation Center (NEKVaC or the ‘Center’) will be a resource for industry, DOE Programs, and academia validation efforts.« less

Reduced-order modeling of piezoelectric energy harvesters with nonlinear circuits under complex conditions

NASA Astrophysics Data System (ADS)

Xiang, Hong-Jun; Zhang, Zhi-Wei; Shi, Zhi-Fei; Li, Hong

2018-04-01

A fully coupled modeling approach is developed for piezoelectric energy harvesters in this work based on the use of available robust finite element packages and efficient reducing order modeling techniques. At first, the harvester is modeled using finite element packages. The dynamic equilibrium equations of harvesters are rebuilt by extracting system matrices from the finite element model using built-in commands without any additional tools. A Krylov subspace-based scheme is then applied to obtain a reduced-order model for improving simulation efficiency but preserving the key features of harvesters. Co-simulation of the reduced-order model with nonlinear energy harvesting circuits is achieved in a system level. Several examples in both cases of harmonic response and transient response analysis are conducted to validate the present approach. The proposed approach allows to improve the simulation efficiency by several orders of magnitude. Moreover, the parameters used in the equivalent circuit model can be conveniently obtained by the proposed eigenvector-based model order reduction technique. More importantly, this work establishes a methodology for modeling of piezoelectric energy harvesters with any complicated mechanical geometries and nonlinear circuits. The input load may be more complex also. The method can be employed by harvester designers to optimal mechanical structures or by circuit designers to develop novel energy harvesting circuits.

Mechanical energy storage performance of an aluminum fumarate metal–organic framework† †Electronic supplementary information (ESI) available: Experimental procedures, X-ray diffraction, and molecular simulation. See DOI: 10.1039/c5sc02794b

PubMed Central

Vanduyfhuys, Louis; Alvarez, Elsa; Rodriguez, Julien; Itié, Jean-Paul; Fabry, Paul; Guillou, Nathalie; Devic, Thomas; Beurroies, Isabelle; Llewellyn, Philip L.; Van Speybroeck, Veronique; Serre, Christian; Maurin, Guillaume

2016-01-01

The aluminum fumarate MOF A520 or MIL-53–FA is revealed to be a promising material for mechanical energy-related applications with performances in terms of work and heat energies which surpass those of any porous solids reported so far. Complementary experimental and computational tools are deployed to finely characterize and understand the pressure-induced structural transition at the origin of these unprecedented levels of performance. PMID:29861993

PeneloPET, a Monte Carlo PET simulation tool based on PENELOPE: features and validation

NASA Astrophysics Data System (ADS)

España, S; Herraiz, J L; Vicente, E; Vaquero, J J; Desco, M; Udias, J M

2009-03-01

Monte Carlo simulations play an important role in positron emission tomography (PET) imaging, as an essential tool for the research and development of new scanners and for advanced image reconstruction. PeneloPET, a PET-dedicated Monte Carlo tool, is presented and validated in this work. PeneloPET is based on PENELOPE, a Monte Carlo code for the simulation of the transport in matter of electrons, positrons and photons, with energies from a few hundred eV to 1 GeV. PENELOPE is robust, fast and very accurate, but it may be unfriendly to people not acquainted with the FORTRAN programming language. PeneloPET is an easy-to-use application which allows comprehensive simulations of PET systems within PENELOPE. Complex and realistic simulations can be set by modifying a few simple input text files. Different levels of output data are available for analysis, from sinogram and lines-of-response (LORs) histogramming to fully detailed list mode. These data can be further exploited with the preferred programming language, including ROOT. PeneloPET simulates PET systems based on crystal array blocks coupled to photodetectors and allows the user to define radioactive sources, detectors, shielding and other parts of the scanner. The acquisition chain is simulated in high level detail; for instance, the electronic processing can include pile-up rejection mechanisms and time stamping of events, if desired. This paper describes PeneloPET and shows the results of extensive validations and comparisons of simulations against real measurements from commercial acquisition systems. PeneloPET is being extensively employed to improve the image quality of commercial PET systems and for the development of new ones.

WE-H-BRA-04: Biological Geometries for the Monte Carlo Simulation Toolkit TOPASNBio

DOE Office of Scientific and Technical Information (OSTI.GOV)

McNamara, A; Held, K; Paganetti, H

2016-06-15

Purpose: New advances in radiation therapy are most likely to come from the complex interface of physics, chemistry and biology. Computational simulations offer a powerful tool for quantitatively investigating radiation interactions with biological tissue and can thus help bridge the gap between physics and biology. The aim of TOPAS-nBio is to provide a comprehensive tool to generate advanced radiobiology simulations. Methods: TOPAS wraps and extends the Geant4 Monte Carlo (MC) simulation toolkit. TOPAS-nBio is an extension to TOPAS which utilizes the physics processes in Geant4-DNA to model biological damage from very low energy secondary electrons. Specialized cell, organelle and molecularmore » geometries were designed for the toolkit. Results: TOPAS-nBio gives the user the capability of simulating biological geometries, ranging from the micron-scale (e.g. cells and organelles) to complex nano-scale geometries (e.g. DNA and proteins). The user interacts with TOPAS-nBio through easy-to-use input parameter files. For example, in a simple cell simulation the user can specify the cell type and size as well as the type, number and size of included organelles. For more detailed nuclear simulations, the user can specify chromosome territories containing chromatin fiber loops, the later comprised of nucleosomes on a double helix. The chromatin fibers can be arranged in simple rigid geometries or within factual globules, mimicking realistic chromosome territories. TOPAS-nBio also provides users with the capability of reading protein data bank 3D structural files to simulate radiation damage to proteins or nucleic acids e.g. histones or RNA. TOPAS-nBio has been validated by comparing results to other track structure simulation software and published experimental measurements. Conclusion: TOPAS-nBio provides users with a comprehensive MC simulation tool for radiobiological simulations, giving users without advanced programming skills the ability to design and run complex simulations.« less

Building energy analysis of Electrical Engineering Building from DesignBuilder tool: calibration and simulations

NASA Astrophysics Data System (ADS)

Cárdenas, J.; Osma, G.; Caicedo, C.; Torres, A.; Sánchez, S.; Ordóñez, G.

2016-07-01

This research shows the energy analysis of the Electrical Engineering Building, located on campus of the Industrial University of Santander in Bucaramanga - Colombia. This building is a green pilot for analysing energy saving strategies such as solar pipes, green roof, daylighting, and automation, among others. Energy analysis was performed by means of DesignBuilder software from virtual model of the building. Several variables were analysed such as air temperature, relative humidity, air velocity, daylighting, and energy consumption. According to two criteria, thermal load and energy consumption, critical areas were defined. The calibration and validation process of the virtual model was done obtaining error below 5% in comparison with measured values. The simulations show that the average indoor temperature in the critical areas of the building was 27°C, whilst relative humidity reached values near to 70% per year. The most critical discomfort conditions were found in the area of the greatest concentration of people, which has an average annual temperature of 30°C. Solar pipes can increase 33% daylight levels into the areas located on the upper floors of the building. In the case of the green roofs, the simulated results show that these reduces of nearly 31% of the internal heat gains through the roof, as well as a decrease in energy consumption related to air conditioning of 5% for some areas on the fourth and fifth floor. The estimated energy consumption of the building was 69 283 kWh per year.

Kinetic compensation effect in logistic distributed activation energy model for lignocellulosic biomass pyrolysis.

PubMed

Xu, Di; Chai, Meiyun; Dong, Zhujun; Rahman, Md Maksudur; Yu, Xi; Cai, Junmeng

2018-06-04

The kinetic compensation effect in the logistic distributed activation energy model (DAEM) for lignocellulosic biomass pyrolysis was investigated. The sum of square error (SSE) surface tool was used to analyze two theoretically simulated logistic DAEM processes for cellulose and xylan pyrolysis. The logistic DAEM coupled with the pattern search method for parameter estimation was used to analyze the experimental data of cellulose pyrolysis. The results showed that many parameter sets of the logistic DAEM could fit the data at different heating rates very well for both simulated and experimental processes, and a perfect linear relationship between the logarithm of the frequency factor and the mean value of the activation energy distribution was found. The parameters of the logistic DAEM can be estimated by coupling the optimization method and isoconversional kinetic methods. The results would be helpful for chemical kinetic analysis using DAEM. Copyright © 2018 Elsevier Ltd. All rights reserved.

Computing Relative Free Energies of Solvation using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange.

PubMed

Khavrutskii, Ilja V; Wallqvist, Anders

2010-11-09

This paper introduces an efficient single-topology variant of Thermodynamic Integration (TI) for computing relative transformation free energies in a series of molecules with respect to a single reference state. The presented TI variant that we refer to as Single-Reference TI (SR-TI) combines well-established molecular simulation methodologies into a practical computational tool. Augmented with Hamiltonian Replica Exchange (HREX), the SR-TI variant can deliver enhanced sampling in select degrees of freedom. The utility of the SR-TI variant is demonstrated in calculations of relative solvation free energies for a series of benzene derivatives with increasing complexity. Noteworthy, the SR-TI variant with the HREX option provides converged results in a challenging case of an amide molecule with a high (13-15 kcal/mol) barrier for internal cis/trans interconversion using simulation times of only 1 to 4 ns.

Modeling and Simulation of Offshore Wind Power Platform for 5 MW Baseline NREL Turbine.

PubMed

Roni Sahroni, Taufik

2015-01-01

This paper presents the modeling and simulation of offshore wind power platform for oil and gas companies. Wind energy has become the fastest growing renewable energy in the world and major gains in terms of energy generation are achievable when turbines are moved offshore. The objective of this project is to propose new design of an offshore wind power platform. Offshore wind turbine (OWT) is composed of three main structures comprising the rotor/blades, the tower nacelle, and the supporting structure. The modeling analysis was focused on the nacelle and supporting structure. The completed final design was analyzed using finite element modeling tool ANSYS to obtain the structure's response towards loading conditions and to ensure it complies with guidelines laid out by classification authority Det Norske Veritas. As a result, a new model of the offshore wind power platform for 5 MW Baseline NREL turbine was proposed.

Modeling and Simulation of Offshore Wind Power Platform for 5 MW Baseline NREL Turbine

PubMed Central

Roni Sahroni, Taufik

2015-01-01

This paper presents the modeling and simulation of offshore wind power platform for oil and gas companies. Wind energy has become the fastest growing renewable energy in the world and major gains in terms of energy generation are achievable when turbines are moved offshore. The objective of this project is to propose new design of an offshore wind power platform. Offshore wind turbine (OWT) is composed of three main structures comprising the rotor/blades, the tower nacelle, and the supporting structure. The modeling analysis was focused on the nacelle and supporting structure. The completed final design was analyzed using finite element modeling tool ANSYS to obtain the structure's response towards loading conditions and to ensure it complies with guidelines laid out by classification authority Det Norske Veritas. As a result, a new model of the offshore wind power platform for 5 MW Baseline NREL turbine was proposed. PMID:26550605

Well-tempered metadynamics as a tool for characterizing multi-component, crystalline molecular machines.

PubMed

Ilott, Andrew J; Palucha, Sebastian; Hodgkinson, Paul; Wilson, Mark R

2013-10-10

The well-tempered, smoothly converging form of the metadynamics algorithm has been implemented in classical molecular dynamics simulations and used to obtain an estimate of the free energy surface explored by the molecular rotations in the plastic crystal, octafluoronaphthalene. The biased simulations explore the full energy surface extremely efficiently, more than 4 orders of magnitude faster than unbiased molecular dynamics runs. The metadynamics collective variables used have also been expanded to include the simultaneous orientations of three neighboring octafluoronaphthalene molecules. Analysis of the resultant three-dimensional free energy surface, which is sampled to a very high degree despite its significant complexity, demonstrates that there are strong correlations between the molecular orientations. Although this correlated motion is of limited applicability in terms of exploiting dynamical motion in octafluoronaphthalene, the approach used is extremely well suited to the investigation of the function of crystalline molecular machines.

Detector response of the PHENIX Muon Piston Colorimeter for √{Snn} = 200 GeV Au+Au collisons

NASA Astrophysics Data System (ADS)

Kimelman, Benjamin; Phenix Collaboration

2013-10-01

Transverse energy is often used to characterize the energy density in ultra-relativistic heavy ion collisions. Most measurements are obtained in the the central rapidity region; however, the PHENIX Muon Piston Calorimeter (MPC), a homogeneous electromagnetic calorimeter, is a useful tool for measuring this quantity in the forward/backward pseudo-rapidity regions. A full Geant3 detector simulation is used for assessing detector response and the effects of particle decays on the measurement of transverse energy in the pseudo-rapidity range 3 . 1 < | η | < 3 . 9 . In 2010, √{SNN} = 200 GeV Au+Au collisons were obtained and are being analyzed. Various event generators are used as input to the detector simulation to help determine the effects of inflow, outflow, and hadronic response of the MPC. We gratefully acknowledge support from NSF grant number 1209240.

Automatic generation and simulation of urban building energy models based on city datasets for city-scale building retrofit analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Yixing; Hong, Tianzhen; Piette, Mary Ann

Buildings in cities consume 30–70% of total primary energy, and improving building energy efficiency is one of the key strategies towards sustainable urbanization. Urban building energy models (UBEM) can support city managers to evaluate and prioritize energy conservation measures (ECMs) for investment and the design of incentive and rebate programs. This paper presents the retrofit analysis feature of City Building Energy Saver (CityBES) to automatically generate and simulate UBEM using EnergyPlus based on cities’ building datasets and user-selected ECMs. CityBES is a new open web-based tool to support city-scale building energy efficiency strategic plans and programs. The technical details ofmore » using CityBES for UBEM generation and simulation are introduced, including the workflow, key assumptions, and major databases. Also presented is a case study that analyzes the potential retrofit energy use and energy cost savings of five individual ECMs and two measure packages for 940 office and retail buildings in six city districts in northeast San Francisco, United States. The results show that: (1) all five measures together can save 23–38% of site energy per building; (2) replacing lighting with light-emitting diode lamps and adding air economizers to existing heating, ventilation and air-conditioning (HVAC) systems are most cost-effective with an average payback of 2.0 and 4.3 years, respectively; and (3) it is not economical to upgrade HVAC systems or replace windows in San Francisco due to the city's mild climate and minimal cooling and heating loads. Furthermore, the CityBES retrofit analysis feature does not require users to have deep knowledge of building systems or technologies for the generation and simulation of building energy models, which helps overcome major technical barriers for city managers and their consultants to adopt UBEM.« less

Automatic generation and simulation of urban building energy models based on city datasets for city-scale building retrofit analysis

DOE PAGES

Chen, Yixing; Hong, Tianzhen; Piette, Mary Ann

2017-08-07

Buildings in cities consume 30–70% of total primary energy, and improving building energy efficiency is one of the key strategies towards sustainable urbanization. Urban building energy models (UBEM) can support city managers to evaluate and prioritize energy conservation measures (ECMs) for investment and the design of incentive and rebate programs. This paper presents the retrofit analysis feature of City Building Energy Saver (CityBES) to automatically generate and simulate UBEM using EnergyPlus based on cities’ building datasets and user-selected ECMs. CityBES is a new open web-based tool to support city-scale building energy efficiency strategic plans and programs. The technical details ofmore » using CityBES for UBEM generation and simulation are introduced, including the workflow, key assumptions, and major databases. Also presented is a case study that analyzes the potential retrofit energy use and energy cost savings of five individual ECMs and two measure packages for 940 office and retail buildings in six city districts in northeast San Francisco, United States. The results show that: (1) all five measures together can save 23–38% of site energy per building; (2) replacing lighting with light-emitting diode lamps and adding air economizers to existing heating, ventilation and air-conditioning (HVAC) systems are most cost-effective with an average payback of 2.0 and 4.3 years, respectively; and (3) it is not economical to upgrade HVAC systems or replace windows in San Francisco due to the city's mild climate and minimal cooling and heating loads. Furthermore, the CityBES retrofit analysis feature does not require users to have deep knowledge of building systems or technologies for the generation and simulation of building energy models, which helps overcome major technical barriers for city managers and their consultants to adopt UBEM.« less

Design and Analysis of Windmill Simulation and Pole by Solidwork Program

NASA Astrophysics Data System (ADS)

Mulyana, Tatang; Sebayang, Darwin; R, Akmal Muamar. D.; A, Jauharah H. D.; Yahya Shomit, M.

2018-03-01

The Indonesian state of archipelago has great wind energy potential. For micro-scale power generation, the energy obtained from the windmill can be connected directly to the electrical load and can be used without problems. However, for macro-scale power generation, problems will arise such as the design of vane shapes, there should be a simulation and an accurate experiment to produce blades with a special shape that can capture wind energy. In addition, daily and yearly wind and wind rate calculations are also required to ensure the best latitude and longitude positions for building windmills. This paper presents a solution to solve the problem of how to produce a windmill which in the builder is very practical and very mobile can be moved its location. Before a windmill prototype is built it should have obtained the best windmill design result. Therefore, the simulation of the designed windmill is of crucial importance. Solid simulation express is a tool that serves to generate simulation of a design. Some factors that can affect a design result include the power part and the rest part of the part, material selection, the load is given, the security of the design power made, and changes in shape due to treat the load given to the design made. In this paper, static and thermal simulations of windmills have been designed. Based on the simulation result on the designed windmill, it shows that the design has been made very satisfactory so that it can be done prototyping fabrication process.

LAMMPS integrated materials engine (LIME) for efficient automation of particle-based simulations: application to equation of state generation

NASA Astrophysics Data System (ADS)

Barnes, Brian C.; Leiter, Kenneth W.; Becker, Richard; Knap, Jaroslaw; Brennan, John K.

2017-07-01

We describe the development, accuracy, and efficiency of an automation package for molecular simulation, the large-scale atomic/molecular massively parallel simulator (LAMMPS) integrated materials engine (LIME). Heuristics and algorithms employed for equation of state (EOS) calculation using a particle-based model of a molecular crystal, hexahydro-1,3,5-trinitro-s-triazine (RDX), are described in detail. The simulation method for the particle-based model is energy-conserving dissipative particle dynamics, but the techniques used in LIME are generally applicable to molecular dynamics simulations with a variety of particle-based models. The newly created tool set is tested through use of its EOS data in plate impact and Taylor anvil impact continuum simulations of solid RDX. The coarse-grain model results from LIME provide an approach to bridge the scales from atomistic simulations to continuum simulations.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Bo; Zhao, Hongwei, E-mail: hwzhao@jlu.edu.cn, E-mail: khl69@163.com; Zhao, Dan

It has always been a critical issue to understand the material removal behavior of Vibration-Assisted Machining (VAM), especially on atomic level. To find out the effects of vibration frequency on material removal response, a three-dimensional molecular dynamics (MD) model has been established in this research to investigate the effects of scratched groove, crystal defects on the surface quality, comparing with the Von Mises shear strain and tangential force in simulations during nano-scratching process. Comparisons are made among the results of simulations from different vibration frequency with the same scratching feed, depth, amplitude and crystal orientation. Copper potential in this simulationmore » is Embedded-Atom Method (EAM) potential. Interaction between copper and carbon atoms is Morse potential. Simulational results show that higher frequency can make groove smoother. Simulation with high frequency creates more dislocations to improve the machinability of copper specimen. The changing frequency does not have evident effects on Von Mises shear strain. Higher frequency can decrease the tangential force to reduce the consumption of cutting energy and tool wear. In conclusion, higher vibration frequency in VAM on mono-crystalline copper has positive effects on surface finish, machinablility and tool wear reduction.« less

Computational Materials Science and Chemistry: Accelerating Discovery and Innovation through Simulation-Based Engineering and Science

DOE Office of Scientific and Technical Information (OSTI.GOV)

Crabtree, George; Glotzer, Sharon; McCurdy, Bill

This report is based on a SC Workshop on Computational Materials Science and Chemistry for Innovation on July 26-27, 2010, to assess the potential of state-of-the-art computer simulations to accelerate understanding and discovery in materials science and chemistry, with a focus on potential impacts in energy technologies and innovation. The urgent demand for new energy technologies has greatly exceeded the capabilities of today's materials and chemical processes. To convert sunlight to fuel, efficiently store energy, or enable a new generation of energy production and utilization technologies requires the development of new materials and processes of unprecedented functionality and performance. Newmore » materials and processes are critical pacing elements for progress in advanced energy systems and virtually all industrial technologies. Over the past two decades, the United States has developed and deployed the world's most powerful collection of tools for the synthesis, processing, characterization, and simulation and modeling of materials and chemical systems at the nanoscale, dimensions of a few atoms to a few hundred atoms across. These tools, which include world-leading x-ray and neutron sources, nanoscale science facilities, and high-performance computers, provide an unprecedented view of the atomic-scale structure and dynamics of materials and the molecular-scale basis of chemical processes. For the first time in history, we are able to synthesize, characterize, and model materials and chemical behavior at the length scale where this behavior is controlled. This ability is transformational for the discovery process and, as a result, confers a significant competitive advantage. Perhaps the most spectacular increase in capability has been demonstrated in high performance computing. Over the past decade, computational power has increased by a factor of a million due to advances in hardware and software. This rate of improvement, which shows no sign of abating, has enabled the development of computer simulations and models of unprecedented fidelity. We are at the threshold of a new era where the integrated synthesis, characterization, and modeling of complex materials and chemical processes will transform our ability to understand and design new materials and chemistries with predictive power. In turn, this predictive capability will transform technological innovation by accelerating the development and deployment of new materials and processes in products and manufacturing. Harnessing the potential of computational science and engineering for the discovery and development of materials and chemical processes is essential to maintaining leadership in these foundational fields that underpin energy technologies and industrial competitiveness. Capitalizing on the opportunities presented by simulation-based engineering and science in materials and chemistry will require an integration of experimental capabilities with theoretical and computational modeling; the development of a robust and sustainable infrastructure to support the development and deployment of advanced computational models; and the assembly of a community of scientists and engineers to implement this integration and infrastructure. This community must extend to industry, where incorporating predictive materials science and chemistry into design tools can accelerate the product development cycle and drive economic competitiveness. The confluence of new theories, new materials synthesis capabilities, and new computer platforms has created an unprecedented opportunity to implement a "materials-by-design" paradigm with wide-ranging benefits in technological innovation and scientific discovery. The Workshop on Computational Materials Science and Chemistry for Innovation was convened in Bethesda, Maryland, on July 26-27, 2010. Sponsored by the Department of Energy (DOE) Offices of Advanced Scientific Computing Research and Basic Energy Sciences, the workshop brought together 160 experts in materials science, chemistry, and computational science representing more than 65 universities, laboratories, and industries, and four agencies. The workshop examined seven foundational challenge areas in materials science and chemistry: materials for extreme conditions, self-assembly, light harvesting, chemical reactions, designer fluids, thin films and interfaces, and electronic structure. Each of these challenge areas is critical to the development of advanced energy systems, and each can be accelerated by the integrated application of predictive capability with theory and experiment. The workshop concluded that emerging capabilities in predictive modeling and simulation have the potential to revolutionize the development of new materials and chemical processes. Coupled with world-leading materials characterization and nanoscale science facilities, this predictive capability provides the foundation for an innovation ecosystem that can accelerate the discovery, development, and deployment of new technologies, including advanced energy systems. Delivering on the promise of this innovation ecosystem requires the following: Integration of synthesis, processing, characterization, theory, and simulation and modeling. Many of the newly established Energy Frontier Research Centers and Energy Hubs are exploiting this integration. Achieving/strengthening predictive capability in foundational challenge areas. Predictive capability in the seven foundational challenge areas described in this report is critical to the development of advanced energy technologies. Developing validated computational approaches that span vast differences in time and length scales. This fundamental computational challenge crosscuts all of the foundational challenge areas. Similarly challenging is coupling of analytical data from multiple instruments and techniques that are required to link these length and time scales. Experimental validation and quantification of uncertainty in simulation and modeling. Uncertainty quantification becomes increasingly challenging as simulations become more complex. Robust and sustainable computational infrastructure, including software and applications. For modeling and simulation, software equals infrastructure. To validate the computational tools, software is critical infrastructure that effectively translates huge arrays of experimental data into useful scientific understanding. An integrated approach for managing this infrastructure is essential. Efficient transfer and incorporation of simulation-based engineering and science in industry. Strategies for bridging the gap between research and industrial applications and for widespread industry adoption of integrated computational materials engineering are needed.« less

Fast Dynamic Simulation-Based Small Signal Stability Assessment and Control

DOE Office of Scientific and Technical Information (OSTI.GOV)

Acharya, Naresh; Baone, Chaitanya; Veda, Santosh

2014-12-31

Power grid planning and operation decisions are made based on simulation of the dynamic behavior of the system. Enabling substantial energy savings while increasing the reliability of the aging North American power grid through improved utilization of existing transmission assets hinges on the adoption of wide-area measurement systems (WAMS) for power system stabilization. However, adoption of WAMS alone will not suffice if the power system is to reach its full entitlement in stability and reliability. It is necessary to enhance predictability with "faster than real-time" dynamic simulations that will enable the dynamic stability margins, proactive real-time control, and improve gridmore » resiliency to fast time-scale phenomena such as cascading network failures. Present-day dynamic simulations are performed only during offline planning studies, considering only worst case conditions such as summer peak, winter peak days, etc. With widespread deployment of renewable generation, controllable loads, energy storage devices and plug-in hybrid electric vehicles expected in the near future and greater integration of cyber infrastructure (communications, computation and control), monitoring and controlling the dynamic performance of the grid in real-time would become increasingly important. The state-of-the-art dynamic simulation tools have limited computational speed and are not suitable for real-time applications, given the large set of contingency conditions to be evaluated. These tools are optimized for best performance of single-processor computers, but the simulation is still several times slower than real-time due to its computational complexity. With recent significant advances in numerical methods and computational hardware, the expectations have been rising towards more efficient and faster techniques to be implemented in power system simulators. This is a natural expectation, given that the core solution algorithms of most commercial simulators were developed decades ago, when High Performance Computing (HPC) resources were not commonly available.« less

Modeling the Transfer Function for the Dark Energy Survey

DOE PAGES

Chang, C.

2015-03-04

We present a forward-modeling simulation framework designed to model the data products from the Dark Energy Survey (DES). This forward-model process can be thought of as a transfer function—a mapping from cosmological/astronomical signals to the final data products used by the scientists. Using output from the cosmological simulations (the Blind Cosmology Challenge), we generate simulated images (the Ultra Fast Image Simulator) and catalogs representative of the DES data. In this work we demonstrate the framework by simulating the 244 deg 2 coadd images and catalogs in five bands for the DES Science Verification data. The simulation output is compared withmore » the corresponding data to show that major characteristics of the images and catalogs can be captured. We also point out several directions of future improvements. Two practical examples—star-galaxy classification and proximity effects on object detection—are then used to illustrate how one can use the simulations to address systematics issues in data analysis. With clear understanding of the simplifications in our model, we show that one can use the simulations side-by-side with data products to interpret the measurements. This forward modeling approach is generally applicable for other upcoming and future surveys. It provides a powerful tool for systematics studies that is sufficiently realistic and highly controllable.« less

Modeling the direct sun component in buildings using matrix algebraic approaches: Methods and validation

DOE PAGES

Lee, Eleanor S.; Geisler-Moroder, David; Ward, Gregory

2017-12-23

Simulation tools that enable annual energy performance analysis of optically-complex fenestration systems have been widely adopted by the building industry for use in building design, code development, and the development of rating and certification programs for commercially-available shading and daylighting products. The tools rely on a three-phase matrix operation to compute solar heat gains, using as input low-resolution bidirectional scattering distribution function (BSDF) data (10–15° angular resolution; BSDF data define the angle-dependent behavior of light-scattering materials and systems). Measurement standards and product libraries for BSDF data are undergoing development to support solar heat gain calculations. Simulation of other metrics suchmore » as discomfort glare, annual solar exposure, and potentially thermal discomfort, however, require algorithms and BSDF input data that more accurately model the spatial distribution of transmitted and reflected irradiance or illuminance from the sun (0.5° resolution). This study describes such algorithms and input data, then validates the tools (i.e., an interpolation tool for measured BSDF data and the five-phase method) through comparisons with ray-tracing simulations and field monitored data from a full-scale testbed. Simulations of daylight-redirecting films, a micro-louvered screen, and venetian blinds using variable resolution, tensor tree BSDF input data derived from interpolated scanning goniophotometer measurements were shown to agree with field monitored data to within 20% for greater than 75% of the measurement period for illuminance-based performance parameters. The three-phase method delivered significantly less accurate results. We discuss the ramifications of these findings on industry and provide recommendations to increase end user awareness of the current limitations of existing software tools and BSDF product libraries.« less

Modeling the direct sun component in buildings using matrix algebraic approaches: Methods and validation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Eleanor S.; Geisler-Moroder, David; Ward, Gregory

Simulation tools that enable annual energy performance analysis of optically-complex fenestration systems have been widely adopted by the building industry for use in building design, code development, and the development of rating and certification programs for commercially-available shading and daylighting products. The tools rely on a three-phase matrix operation to compute solar heat gains, using as input low-resolution bidirectional scattering distribution function (BSDF) data (10–15° angular resolution; BSDF data define the angle-dependent behavior of light-scattering materials and systems). Measurement standards and product libraries for BSDF data are undergoing development to support solar heat gain calculations. Simulation of other metrics suchmore » as discomfort glare, annual solar exposure, and potentially thermal discomfort, however, require algorithms and BSDF input data that more accurately model the spatial distribution of transmitted and reflected irradiance or illuminance from the sun (0.5° resolution). This study describes such algorithms and input data, then validates the tools (i.e., an interpolation tool for measured BSDF data and the five-phase method) through comparisons with ray-tracing simulations and field monitored data from a full-scale testbed. Simulations of daylight-redirecting films, a micro-louvered screen, and venetian blinds using variable resolution, tensor tree BSDF input data derived from interpolated scanning goniophotometer measurements were shown to agree with field monitored data to within 20% for greater than 75% of the measurement period for illuminance-based performance parameters. The three-phase method delivered significantly less accurate results. We discuss the ramifications of these findings on industry and provide recommendations to increase end user awareness of the current limitations of existing software tools and BSDF product libraries.« less

Cutting process simulation of flat drill

NASA Astrophysics Data System (ADS)

Tamura, Shoichi; Matsumura, Takashi

2018-05-01

Flat drills at a point angle of 180 deg. have recently been developed for drilling of automobile parts with the inclination of the workpiece surfaces. The paper studies the cutting processes of the flat drills in the analytical simulation. A predictive force model is applied to simulation of the cutting force with the chip flow direction. The chip flow model is piled up with orthogonal cuttings in the plane containing the cutting velocities and the chip flow velocities, in which the chip flow direction is determined to minimize the cutting energy. Then, the cutting force is predicted in the determined in the chip flow model. The typical cutting force of the flat drill is discussed with comparing to that of the standard drill. The typical differences are confirmed in the cutting force change during the tool engagement and disengagement. The cutting force, then, is simulated in drilling for an inclined workpiece with a flat drill. The horizontal components in the cutting forces are simulated with changing the inclination angle of the plate. The horizontal force component in the flat drilling is stable to be controlled in terms of the machining accuracy and the tool breakage.

Estimation of Nutation Time Constant Model Parameters for On-Axis Spinning Spacecraft

NASA Technical Reports Server (NTRS)

Schlee, Keith; Sudermann, James

2008-01-01

Calculating an accurate nutation time constant for a spinning spacecraft is an important step for ensuring mission success. Spacecraft nutation is caused by energy dissipation about the spin axis. Propellant slosh in the spacecraft fuel tanks is the primary source for this dissipation and can be simulated using a forced motion spin table. Mechanical analogs, such as pendulums and rotors, are typically used to simulate propellant slosh. A strong desire exists for an automated method to determine these analog parameters. The method presented accomplishes this task by using a MATLAB Simulink/SimMechanics based simulation that utilizes the Parameter Estimation Tool.

Optimization for energy efficiency of underground building envelope thermal performance in different climate zones of China

NASA Astrophysics Data System (ADS)

Shi, Luyang; Liu, Jing; Zhang, Huibo

2017-11-01

The object of this article is to investigate the influence of thermal performance of envelopes in shallow-buried buildings on energy consumption for different climate zones of China. For the purpose of this study, an effective building energy simulation tool (DeST) developed by Tsinghua University was chosen to model the heat transfer in underground buildings. Based on the simulative results, energy consumption for heating and cooling for the whole year was obtained. The results showed that the relationship between energy consumption and U-value of envelopes for underground buildings is different compared with above-ground buildings: improving thermal performance of exterior walls cannot reduce energy consumption, on the contrary, may result in more energy cost. Besides, it is can be derived that optimized U-values of underground building envelopes vary with climate zones of China in this study. For severe cold climate zone, the optimized U-value of underground building envelopes is 0.8W/(m2·K); for cold climate zone, the optimized U-value is 1.5W/(m2·K); for warm climate zone, the U-value is 2.0W/(m2·K).

Dynamic Voltage Frequency Scaling Simulator for Real Workflows Energy-Aware Management in Green Cloud Computing

PubMed Central

Cotes-Ruiz, Iván Tomás; Prado, Rocío P.; García-Galán, Sebastián; Muñoz-Expósito, José Enrique; Ruiz-Reyes, Nicolás

2017-01-01

Nowadays, the growing computational capabilities of Cloud systems rely on the reduction of the consumed power of their data centers to make them sustainable and economically profitable. The efficient management of computing resources is at the heart of any energy-aware data center and of special relevance is the adaptation of its performance to workload. Intensive computing applications in diverse areas of science generate complex workload called workflows, whose successful management in terms of energy saving is still at its beginning. WorkflowSim is currently one of the most advanced simulators for research on workflows processing, offering advanced features such as task clustering and failure policies. In this work, an expected power-aware extension of WorkflowSim is presented. This new tool integrates a power model based on a computing-plus-communication design to allow the optimization of new management strategies in energy saving considering computing, reconfiguration and networks costs as well as quality of service, and it incorporates the preeminent strategy for on host energy saving: Dynamic Voltage Frequency Scaling (DVFS). The simulator is designed to be consistent in different real scenarios and to include a wide repertory of DVFS governors. Results showing the validity of the simulator in terms of resources utilization, frequency and voltage scaling, power, energy and time saving are presented. Also, results achieved by the intra-host DVFS strategy with different governors are compared to those of the data center using a recent and successful DVFS-based inter-host scheduling strategy as overlapped mechanism to the DVFS intra-host technique. PMID:28085932

Dynamic Voltage Frequency Scaling Simulator for Real Workflows Energy-Aware Management in Green Cloud Computing.

PubMed

Cotes-Ruiz, Iván Tomás; Prado, Rocío P; García-Galán, Sebastián; Muñoz-Expósito, José Enrique; Ruiz-Reyes, Nicolás

2017-01-01

Nowadays, the growing computational capabilities of Cloud systems rely on the reduction of the consumed power of their data centers to make them sustainable and economically profitable. The efficient management of computing resources is at the heart of any energy-aware data center and of special relevance is the adaptation of its performance to workload. Intensive computing applications in diverse areas of science generate complex workload called workflows, whose successful management in terms of energy saving is still at its beginning. WorkflowSim is currently one of the most advanced simulators for research on workflows processing, offering advanced features such as task clustering and failure policies. In this work, an expected power-aware extension of WorkflowSim is presented. This new tool integrates a power model based on a computing-plus-communication design to allow the optimization of new management strategies in energy saving considering computing, reconfiguration and networks costs as well as quality of service, and it incorporates the preeminent strategy for on host energy saving: Dynamic Voltage Frequency Scaling (DVFS). The simulator is designed to be consistent in different real scenarios and to include a wide repertory of DVFS governors. Results showing the validity of the simulator in terms of resources utilization, frequency and voltage scaling, power, energy and time saving are presented. Also, results achieved by the intra-host DVFS strategy with different governors are compared to those of the data center using a recent and successful DVFS-based inter-host scheduling strategy as overlapped mechanism to the DVFS intra-host technique.

Binding free energies for nicotine analogs inhibiting cytochrome P450 2A6 by a combined use of molecular dynamics simulations and QM/MM-PBSA calculations.

PubMed

Lu, Haiting; Huang, Xiaoqin; AbdulHameed, Mohamed Diwan M; Zhan, Chang-Guo

2014-04-01

Molecular dynamics (MD) simulations and hybrid quantum mechanical/molecular mechanical (QM/MM) calculations have been performed to explore the dynamic behaviors of cytochrome P450 2A6 (CYP2A6) binding with nicotine analogs (that are typical inhibitors) and to calculate their binding free energies in combination with Poisson-Boltzmann surface area (PBSA) calculations. The combined MD simulations and QM/MM-PBSA calculations reveal that the most important structural parameters affecting the CYP2A6-inhibitor binding affinity are two crucial internuclear distances, that is, the distance between the heme iron atom of CYP2A6 and the coordinating atom of the inhibitor, and the hydrogen-bonding distance between the N297 side chain of CYP2A6 and the pyridine nitrogen of the inhibitor. The combined MD simulations and QM/MM-PBSA calculations have led to dynamic CYP2A6-inhibitor binding structures that are consistent with the observed dynamic behaviors and structural features of CYP2A6-inhibitor binding, and led to the binding free energies that are in good agreement with the experimentally-derived binding free energies. The agreement between the calculated binding free energies and the experimentally-derived binding free energies suggests that the combined MD and QM/MM-PBSA approach may be used as a valuable tool to accurately predict the CYP2A6-inhibitor binding affinities in future computational design of new, potent and selective CYP2A6 inhibitors. Copyright © 2014 Elsevier Ltd. All rights reserved.

Regional Climate Models as a Tool for Assessing Changes in the Laurentian Great Lakes Net Basin Supply

NASA Astrophysics Data System (ADS)

Music, B.; Mailhot, E.; Nadeau, D.; Irambona, C.; Frigon, A.

2017-12-01

Over the last decades, there has been growing concern about the effects of climate change on the Great Lakes water supply. Most of the modelling studies focusing on the Laurentian Great Lakes do not allow two-way exchanges of water and energy between the atmosphere and the underlying surface, and therefore do not account for important feedback mechanisms. Moreover, energy budget constraint at the land surface is not usually taken into account. To address this issue, several recent climate change studies used high resolution Regional Climate Models (RCMs) for evaluating changes in the hydrological regime of the Great Lakes. As RCMs operate on the concept of water and energy conservation, an internal consistency of the simulated energy and water budget components is assured. In this study we explore several recently generated Regional Climate Model (RCM) simulations to investigate the Great Lakes' Net Basin Supply (NBS) in a changing climate. These include simulations of the Canadian Regional Climate Model (CRCM5) supplemented by simulations from several others RCMs participating to the North American CORDEX project (CORDEX-NA). The analysis focuses on the NBS extreme values under nonstationary conditions. The results are expected to provide useful information to the industries in the Great Lakes that all need to include accurate climate change information in their long-term strategy plans to better anticipate impacts of low and/or high water levels.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zitney, S.E.; McCorkle, D.; Yang, C.

Process modeling and simulation tools are widely used for the design and operation of advanced power generation systems. These tools enable engineers to solve the critical process systems engineering problems that arise throughout the lifecycle of a power plant, such as designing a new process, troubleshooting a process unit or optimizing operations of the full process. To analyze the impact of complex thermal and fluid flow phenomena on overall power plant performance, the Department of Energy’s (DOE) National Energy Technology Laboratory (NETL) has developed the Advanced Process Engineering Co-Simulator (APECS). The APECS system is an integrated software suite that combinesmore » process simulation (e.g., Aspen Plus) and high-fidelity equipment simulations such as those based on computational fluid dynamics (CFD), together with advanced analysis capabilities including case studies, sensitivity analysis, stochastic simulation for risk/uncertainty analysis, and multi-objective optimization. In this paper we discuss the initial phases of the integration of the APECS system with the immersive and interactive virtual engineering software, VE-Suite, developed at Iowa State University and Ames Laboratory. VE-Suite uses the ActiveX (OLE Automation) controls in the Aspen Plus process simulator wrapped by the CASI library developed by Reaction Engineering International to run process/CFD co-simulations and query for results. This integration represents a necessary step in the development of virtual power plant co-simulations that will ultimately reduce the time, cost, and technical risk of developing advanced power generation systems.« less

Adaptive smart simulator for characterization and MPPT construction of PV array

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ouada, Mehdi, E-mail: mehdi.ouada@univ-annaba.org; Meridjet, Mohamed Salah; Dib, Djalel

2016-07-25

Partial shading conditions are among the most important problems in large photovoltaic array. Many works of literature are interested in modeling, control and optimization of photovoltaic conversion of solar energy under partial shading conditions, The aim of this study is to build a software simulator similar to hard simulator and to produce a shading pattern of the proposed photovoltaic array in order to use the delivered information to obtain an optimal configuration of the PV array and construct MPPT algorithm. Graphical user interfaces (Matlab GUI) are built using a developed script, this tool is easy to use, simple, and hasmore » a rapid of responsiveness, the simulator supports large array simulations that can be interfaced with MPPT and power electronic converters.« less

Building Energy Simulation Test for Existing Homes (BESTEST-EX) (Presentation)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Judkoff, R.; Neymark, J.; Polly, B.

2011-12-01

This presentation discusses the goals of NREL Analysis Accuracy R&D; BESTEST-EX goals; what BESTEST-EX is; how it works; 'Building Physics' cases; 'Building Physics' reference results; 'utility bill calibration' cases; limitations and potential future work. Goals of NREL Analysis Accuracy R&D are: (1) Provide industry with the tools and technical information needed to improve the accuracy and consistency of analysis methods; (2) Reduce the risks associated with purchasing, financing, and selling energy efficiency upgrades; and (3) Enhance software and input collection methods considering impacts on accuracy, cost, and time of energy assessments. BESTEST-EX Goals are: (1) Test software predictions of retrofitmore » energy savings in existing homes; (2) Ensure building physics calculations and utility bill calibration procedures perform up to a minimum standard; and (3) Quantify impact of uncertainties in input audit data and occupant behavior. BESTEST-EX is a repeatable procedure that tests how well audit software predictions compare to the current state of the art in building energy simulation. There is no direct truth standard. However, reference software have been subjected to validation testing, including comparisons with empirical data.« less

Analysis of Aurora's Performance Simulation Engine for Three Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Freeman, Janine; Simon, Joseph

2015-07-07

Aurora Solar Inc. is building a cloud-based optimization platform to automate the design, engineering, and permit generation process of solar photovoltaic (PV) installations. They requested that the National Renewable Energy Laboratory (NREL) validate the performance of the PV system performance simulation engine of Aurora Solar’s solar design platform, Aurora. In previous work, NREL performed a validation of multiple other PV modeling tools 1, so this study builds upon that work by examining all of the same fixed-tilt systems with available module datasheets that NREL selected and used in the aforementioned study. Aurora Solar set up these three operating PV systemsmore » in their modeling platform using NREL-provided system specifications and concurrent weather data. NREL then verified the setup of these systems, ran the simulations, and compared the Aurora-predicted performance data to measured performance data for those three systems, as well as to performance data predicted by other PV modeling tools.« less

Research Tool to Evaluate the Safety Response of Lithium Batteries to an Internal Short Circuit

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keyser, Matthew; Darcy, Eric; Pesaran, Ahmad

Li-ion cells provide the highest specific energy and energy density rechargeable battery with the longest life. Many safety incidents that take place in the field originate due to an internal short that was not detectable or predictable at the point of manufacture. NREL's internal short circuit (ISC) device is capable of simulating shorts and produces consistent and reproducible results. The cell behaves normally until the ISC device is activated wherein a latent defect (i.e., built into the cell during manufacturing) gradually moves into position to create an internal short while the battery is in use, providing relevant data to verifymore » abuse models. The ISC device is an effective tool for studying the safety features of parts of Li-ion batteries.« less

RF transient analysis and stabilization of the phase and energy of the proposed PIP-II LINAC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Edelen, J. P.; Chase, B. E.

This paper describes a recent effort to develop and benchmark a simulation tool for the analysis of RF transients and their compensation in an H- linear accelerator. Existing tools in this area either focus on electron LINACs or lack fundamental details about the LLRF system that are necessary to provide realistic performance estimates. In our paper we begin with a discussion of our computational models followed by benchmarking with existing beam-dynamics codes and measured data. We then analyze the effect of RF transients and their compensation in the PIP-II LINAC, followed by an analysis of calibration errors and how amore » Newton’s Method based feedback scheme can be used to regulate the beam energy to within the specified limits.« less

The AMEDD Futures 2039 Project: Phase 2 Final Report

DTIC Science & Technology

2009-06-30

healthcare education. Tools such as virtual reality trainers, robotic trainers, simulations and artificial intelligence will cause self directed and...functions monitoring * robotic arm applies blood to lab-in-the-field chips * robotic self -sustaining energy sources *wireless transmission of...Biotechnology, and Robotics for Far Forward Diagnosis and Treatment of Casualties in Future Warfare – Dr. Cynthia Abbott

Open source Modeling and optimization tools for Planning

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peles, S.

Open source modeling and optimization tools for planning The existing tools and software used for planning and analysis in California are either expensive, difficult to use, or not generally accessible to a large number of participants. These limitations restrict the availability of participants for larger scale energy and grid studies in the state. The proposed initiative would build upon federal and state investments in open source software, and create and improve open source tools for use in the state planning and analysis activities. Computational analysis and simulation frameworks in development at national labs and universities can be brought forward tomore » complement existing tools. An open source platform would provide a path for novel techniques and strategies to be brought into the larger community and reviewed by a broad set of stakeholders.« less

Wedge Experiment Modeling and Simulation for Reactive Flow Model Calibration

NASA Astrophysics Data System (ADS)

Maestas, Joseph T.; Dorgan, Robert J.; Sutherland, Gerrit T.

2017-06-01

Wedge experiments are a typical method for generating pop-plot data (run-to-detonation distance versus input shock pressure), which is used to assess an explosive material's initiation behavior. Such data can be utilized to calibrate reactive flow models by running hydrocode simulations and successively tweaking model parameters until a match between experiment is achieved. Typical simulations are performed in 1D and typically use a flyer impact to achieve the prescribed shock loading pressure. In this effort, a wedge experiment performed at the Army Research Lab (ARL) was modeled using CTH (SNL hydrocode) in 1D, 2D, and 3D space in order to determine if there was any justification in using simplified models. A simulation was also performed using the BCAT code (CTH companion tool) that assumes a plate impact shock loading. Results from the simulations were compared to experimental data and show that the shock imparted into an explosive specimen is accurately captured with 2D and 3D simulations, but changes significantly in 1D space and with the BCAT tool. The difference in shock profile is shown to only affect numerical predictions for large run distances. This is attributed to incorrectly capturing the energy fluence for detonation waves versus flat shock loading. Portions of this work were funded through the Joint Insensitive Munitions Technology Program.

Modeling Urban Energy Savings Scenarios Using Earth System Microclimate and Urban Morphology

NASA Astrophysics Data System (ADS)

Allen, M. R.; Rose, A.; New, J. R.; Yuan, J.; Omitaomu, O.; Sylvester, L.; Branstetter, M. L.; Carvalhaes, T. M.; Seals, M.; Berres, A.

2017-12-01

We analyze and quantify the relationships among climatic conditions, urban morphology, population, land cover, and energy use so that these relationships can be used to inform energy-efficient urban development and planning. We integrate different approaches across three research areas: earth system modeling; impacts, adaptation and vulnerability; and urban planning in order to address three major gaps in the existing capability in these areas: i) neighborhood resolution modeling and simulation of urban micrometeorological processes and their effect on and from regional climate; ii) projections for future energy use under urbanization and climate change scenarios identifying best strategies for urban morphological development and energy savings; iii) analysis and visualization tools to help planners optimally use these projections.

Heterogeneity of activated carbons in adsorption of phenols from aqueous solutions—Comparison of experimental isotherm data and simulation predictions

NASA Astrophysics Data System (ADS)

Podkościelny, P.; Nieszporek, K.

2007-01-01

Surface heterogeneity of activated carbons is usually characterized by adsorption energy distribution (AED) functions which can be estimated from the experimental adsorption isotherms by inverting integral equation. The experimental data of phenol adsorption from aqueous solution on activated carbons prepared from polyacrylonitrile (PAN) and polyethylene terephthalate (PET) have been taken from literature. AED functions for phenol adsorption, generated by application of regularization method have been verified. The Grand Canonical Monte Carlo (GCMC) simulation technique has been used as verification tool. The definitive stage of verification was comparison of experimental adsorption data and those obtained by utilization GCMC simulations. Necessary information for performing of simulations has been provided by parameters of AED functions calculated by regularization method.

Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation.

PubMed

Paluch, Andrew S; Parameswaran, Sreeja; Liu, Shuai; Kolavennu, Anasuya; Mobley, David L

2015-01-28

We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular models. The present study used molecular dynamics with the General AMBER Force Field to predict the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol solvents. The simulations are able to predict the existence of solubility enhancement and the results are in good agreement with available experimental data. The accuracy of the predictions in addition to the generality of the method suggests that molecular simulations may be a valuable design tool for solvent selection in drug development processes.

Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation

NASA Astrophysics Data System (ADS)

Paluch, Andrew S.; Parameswaran, Sreeja; Liu, Shuai; Kolavennu, Anasuya; Mobley, David L.

2015-01-01

We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular models. The present study used molecular dynamics with the General AMBER Force Field to predict the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol solvents. The simulations are able to predict the existence of solubility enhancement and the results are in good agreement with available experimental data. The accuracy of the predictions in addition to the generality of the method suggests that molecular simulations may be a valuable design tool for solvent selection in drug development processes.

Recommendations on Model Fidelity for Wind Turbine Gearbox Simulations; NREL (National Renewable Energy Laboratory)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keller, J.; Lacava, W.; Austin, J.

2015-02-01

This work investigates the minimum level of fidelity required to accurately simulate wind turbine gearboxes using state-of-the-art design tools. Excessive model fidelity including drivetrain complexity, gearbox complexity, excitation sources, and imperfections, significantly increases computational time, but may not provide a commensurate increase in the value of the results. Essential designparameters are evaluated, including the planetary load-sharing factor, gear tooth load distribution, and sun orbit motion. Based on the sensitivity study results, recommendations for the minimum model fidelities are provided.

Energy and daylighting: A correlation between quality of light and energy consciousness

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krug, N.

1997-12-31

Energy and Daylighting, an advanced topics graduate/professional elective has been established to help the student develop a deeper understanding of Architectural Daylighting, Energy Conserving Design, and Material/Construction/Methods through direct application. After a brief survey of the principles and applications of current and developing attitudes and techniques in energy conservation and natural lighting strategies is conducted (in order to build upon previous courses), an extensive exercise follows which allows the student the opportunity for direct applications. Both computer modeling/analysis and physical modeling (light box simulation with photographic documentation) are employed to focus attention on the interrelationships between natural lighting and passivemore » energy conserving design--all within the context of establishing environmental (interior) quality and (exterior) design direction. As a result, students broaden their understanding of natural light and energy conservation as design tools; the importance of environmental responsibility, both built and natural environments; and using computer analysis as a design tool. This presentation centers around the activities and results obtained from explorations into Energy and Daylighting. Discussion will highlight the course objectives, the methodology involved in the studies, specific requirements and means of evaluation, a slide show of befores and afters (results), and a retrospective look at the course`s value, as well as future directions and implications.« less

GEANT4 Tuning For pCT Development

NASA Astrophysics Data System (ADS)

Yevseyeva, Olga; de Assis, Joaquim T.; Evseev, Ivan; Schelin, Hugo R.; Paschuk, Sergei A.; Milhoretto, Edney; Setti, João A. P.; Díaz, Katherin S.; Hormaza, Joel M.; Lopes, Ricardo T.

2011-08-01

Proton beams in medical applications deal with relatively thick targets like the human head or trunk. Thus, the fidelity of proton computed tomography (pCT) simulations as a tool for proton therapy planning depends in the general case on the accuracy of results obtained for the proton interaction with thick absorbers. GEANT4 simulations of proton energy spectra after passing thick absorbers do not agree well with existing experimental data, as showed previously. Moreover, the spectra simulated for the Bethe-Bloch domain showed an unexpected sensitivity to the choice of low-energy electromagnetic models during the code execution. These observations were done with the GEANT4 version 8.2 during our simulations for pCT. This work describes in more details the simulations of the proton passage through aluminum absorbers with varied thickness. The simulations were done by modifying only the geometry in the Hadrontherapy Example, and for all available choices of the Electromagnetic Physics Models. As the most probable reasons for these effects is some specific feature in the code, or some specific implicit parameters in the GEANT4 manual, we continued our study with version 9.2 of the code. Some improvements in comparison with our previous results were obtained. The simulations were performed considering further applications for pCT development.

SPOKES: An end-to-end simulation facility for spectroscopic cosmological surveys

DOE PAGES

Nord, B.; Amara, A.; Refregier, A.; ...

2016-03-03

The nature of dark matter, dark energy and large-scale gravity pose some of the most pressing questions in cosmology today. These fundamental questions require highly precise measurements, and a number of wide-field spectroscopic survey instruments are being designed to meet this requirement. A key component in these experiments is the development of a simulation tool to forecast science performance, define requirement flow-downs, optimize implementation, demonstrate feasibility, and prepare for exploitation. We present SPOKES (SPectrOscopic KEn Simulation), an end-to-end simulation facility for spectroscopic cosmological surveys designed to address this challenge. SPOKES is based on an integrated infrastructure, modular function organization, coherentmore » data handling and fast data access. These key features allow reproducibility of pipeline runs, enable ease of use and provide flexibility to update functions within the pipeline. The cyclic nature of the pipeline offers the possibility to make the science output an efficient measure for design optimization and feasibility testing. We present the architecture, first science, and computational performance results of the simulation pipeline. The framework is general, but for the benchmark tests, we use the Dark Energy Spectrometer (DESpec), one of the early concepts for the upcoming project, the Dark Energy Spectroscopic Instrument (DESI). As a result, we discuss how the SPOKES framework enables a rigorous process to optimize and exploit spectroscopic survey experiments in order to derive high-precision cosmological measurements optimally.« less

Fault Gauge Numerical Simulation : Dynamic Rupture Propagation and Local Energy Partitioning

NASA Astrophysics Data System (ADS)

Mollon, G.

2017-12-01

In this communication, we present dynamic simulations of the local (centimetric) behaviour of a fault filled with a granular gauge submitted to dynamic rupture. The numerical tool (Fig. 1) combines classical Discrete Element Modelling (albeit with the ability to deal with arbitrary grain shapes) for the simualtion of the gauge, and continuous modelling for the simulation of the acoustic waves emission and propagation. In a first part, the model is applied to the simulation of steady-state shearing of the fault under remote displacement boudary conditions, in order to observe the shear accomodation at the interface (R1 cracks, localization, wear, etc.). It also makes it possible to fit to desired values the Rate and State Friction properties of the granular gauge by adapting the contact laws between grains. Such simulations provide quantitative insight in the steady-state energy partitionning between fracture, friction and acoustic emissions as a function of the shear rate. In a second part, the model is submitted to dynamic rupture. For that purpose, the fault is elastically preloaded just below rupture, and a displacement pulse is applied at one end of the sample (and on only one side of the fault). This allows to observe the propagation of the instability along the fault and the interplay between this propagation and the local granular phenomena. Energy partitionning is then observed both in space and time.

Wake Flow Simulation of a Vertical Axis Wind Turbine Under the Influence of Wind Shear

NASA Astrophysics Data System (ADS)

Mendoza, Victor; Goude, Anders

2017-05-01

The current trend of the wind energy industry aims for large scale turbines installed in wind farms. This brings a renewed interest in vertical axis wind turbines (VAWTs) since they have several advantages over the traditional Horizontal Axis Wind Tubines (HAWTs) for mitigating the new challenges. However, operating VAWTs are characterized by complex aerodynamics phenomena, presenting considerable challenges for modeling tools. An accurate and reliable simulation tool for predicting the interaction between the obtained wake of an operating VAWT and the flow in atmospheric open sites is fundamental for optimizing the design and location of wind energy facility projects. The present work studies the wake produced by a VAWT and how it is affected by the surface roughness of the terrain, without considering the effects of the ambient turbulence intensity. This study was carried out using an actuator line model (ALM), and it was implemented using the open-source CFD library OpenFOAM to solve the governing equations and to compute the resulting flow fields. An operational H-shaped VAWT model was tested, for which experimental activity has been performed at an open site north of Uppsala-Sweden. Different terrains with similar inflow velocities have been evaluated. Simulated velocity and vorticity of representative sections have been analyzed. Numerical results were validated using normal forces measurements, showing reasonable agreement.

The Progress of Research Project for Magnetized Target Fusion in China

NASA Astrophysics Data System (ADS)

Yang, Xian-Jun

2015-11-01

The fusion of magnetized plasma called Magnetized Target Fusion (MTF) is a hot research area recently. It may significantly reduce the cost and size. Great progress has been achieved in past decades around the world. Five years ago, China initiated the MTF project and has gotten some progress as follows: 1. Verifying the feasibility of ignition of MTF by means of first principle and MHD simulation; 2. Generating the magnetic field over 1400 Tesla, which can be suppress the heat conduction from charged particles, deposit the energy of alpha particle to promote the ignition process, and produce the stable magnetized plasma for the target of ignition; 3. The imploding facility of FP-1 can put several Mega Joule energy to the solid liner of about ten gram in the range of microsecond risen time, while the simulating tool has been developed for design and analysis of the process; 4. The target of FRC can be generated by ``YG 1 facility'' while some simulating tools have be developed. Next five years, the above theoretical work and the experiments of MTF may be integrated to step up as the National project, which may make my term play an important lead role and be supposed to achieve farther progress in China. Supported by the National Natural Science Foundation of China under Grant No 11175028.

OCAM - A CELSS modeling tool: Description and results. [Object-oriented Controlled Ecological Life Support System Analysis and Modeling

NASA Technical Reports Server (NTRS)

Drysdale, Alan; Thomas, Mark; Fresa, Mark; Wheeler, Ray

1992-01-01

Controlled Ecological Life Support System (CELSS) technology is critical to the Space Exploration Initiative. NASA's Kennedy Space Center has been performing CELSS research for several years, developing data related to CELSS design. We have developed OCAM (Object-oriented CELSS Analysis and Modeling), a CELSS modeling tool, and have used this tool to evaluate CELSS concepts, using this data. In using OCAM, a CELSS is broken down into components, and each component is modeled as a combination of containers, converters, and gates which store, process, and exchange carbon, hydrogen, and oxygen on a daily basis. Multiple crops and plant types can be simulated. Resource recovery options modeled include combustion, leaching, enzyme treatment, aerobic or anaerobic digestion, and mushroom and fish growth. Results include printouts and time-history graphs of total system mass, biomass, carbon dioxide, and oxygen quantities; energy consumption; and manpower requirements. The contributions of mass, energy, and manpower to system cost have been analyzed to compare configurations and determine appropriate research directions.

Hydrological modelling in forested systems | Science ...

EPA Pesticide Factsheets

This chapter provides a brief overview of forest hydrology modelling approaches for answering important global research and management questions. Many hundreds of hydrological models have been applied globally across multiple decades to represent and predict forest hydrological processes. The focus of this chapter is on process-based models and approaches, specifically 'forest hydrology models'; that is, physically based simulation tools that quantify compartments of the forest hydrological cycle. Physically based models can be considered those that describe the conservation of mass, momentum and/or energy. The purpose of this chapter is to provide a brief overview of forest hydrology modeling approaches for answering important global research and management questions. The focus of this chapter is on process-based models and approaches, specifically “forest hydrology models”, i.e., physically-based simulation tools that quantify compartments of the forest hydrological cycle.

Quantifying the Economic and Grid Reliability Impacts of Improved Wind Power Forecasting

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Qin; Martinez-Anido, Carlo Brancucci; Wu, Hongyu

Wind power forecasting is an important tool in power system operations to address variability and uncertainty. Accurately doing so is important to reducing the occurrence and length of curtailment, enhancing market efficiency, and improving the operational reliability of the bulk power system. This research quantifies the value of wind power forecasting improvements in the IEEE 118-bus test system as modified to emulate the generation mixes of Midcontinent, California, and New England independent system operator balancing authority areas. To measure the economic value, a commercially available production cost modeling tool was used to simulate the multi-timescale unit commitment (UC) and economicmore » dispatch process for calculating the cost savings and curtailment reductions. To measure the reliability improvements, an in-house tool, FESTIV, was used to calculate the system's area control error and the North American Electric Reliability Corporation Control Performance Standard 2. The approach allowed scientific reproducibility of results and cross-validation of the tools. A total of 270 scenarios were evaluated to accommodate the variation of three factors: generation mix, wind penetration level, and wind fore-casting improvements. The modified IEEE 118-bus systems utilized 1 year of data at multiple timescales, including the day-ahead UC, 4-hour-ahead UC, and 5-min real-time dispatch. The value of improved wind power forecasting was found to be strongly tied to the conventional generation mix, existence of energy storage devices, and the penetration level of wind energy. The simulation results demonstrate that wind power forecasting brings clear benefits to power system operations.« less

Simulation of Electron Scattering in Complex Nanostructures: Lithography, Metrology, and Characterization.

NASA Astrophysics Data System (ADS)

Johnson, Sylvester, IV

A CAE (Computer Aided Engineering) tool called SEEL (Simulation of Electron Energy Loss) is described in detail. SEEL simulates in any material the energy loss and trajectories of electrons in the complex, multilayered nanostructures typical of ULSI, at beam energies from 1 to 50 keV. Structures and materials are defined in the input file rather than in the source code of the program, for which flowcharts are included in addition to an explanation of the algorithms implemented. Satisfactory comparisons of simulated with experimental results are made of both secondary electron (SE) and backscattered electron (BSE) linescans across an array of MOS gate structures capped by rough oxide. Many other comparisons are made. The effects of varying line edge slopes on SE linescan peak shape are simulated and analyzed. A data library containing the simulated variation of the FWHM, peak height, and peak location with slope for different materials, line heights or trench depths, widths, beam energies, and nominal diameters could be used to find the edge location relative to the peak for improvement of the accuracy of linewidth measurement algorithms. An investigation indicates that the use of such a library would be complicated by the effect of surface roughness on the SE signal at the edge of a feature. SEEL can be used as the first module in a series of programs that simulate energy deposition in resist structures and correct the exposure of a circuit pattern. Pixel by pixel convolution for prediction of the proximity effect is time-consuming. Another method of proximity effect prediction based on the reciprocity of the RED is described. Such programs could be used to reduce the number of iterations in the lab required to optimize resist structures and exposure parameters. For both smooth and rough interfaces between a bottom layer of PMMA in a multilayer resist structure and a W film, the simulated exposure contrast declines from that with an oxide film beneath the structure. A comparison of Auger peak to background ratios resulting from simulation of smooth and rough surfaces indicates that roughening of an Al surface on a small scale could result in a smaller ratio.

Unsteady flow simulations around complex geometries using stationary or rotating unstructured grids

NASA Astrophysics Data System (ADS)

Sezer-Uzol, Nilay

In this research, the computational analysis of three-dimensional, unsteady, separated, vortical flows around complex geometries is studied by using stationary or moving unstructured grids. Two main engineering problems are investigated. The first problem is the unsteady simulation of a ship airwake, where helicopter operations become even more challenging, by using stationary unstructured grids. The second problem is the unsteady simulation of wind turbine rotor flow fields by using moving unstructured grids which are rotating with the whole three-dimensional rigid rotor geometry. The three dimensional, unsteady, parallel, unstructured, finite volume flow solver, PUMA2, is used for the computational fluid dynamics (CFD) simulations considered in this research. The code is modified to have a moving grid capability to perform three-dimensional, time-dependent rotor simulations. An instantaneous log-law wall model for Large Eddy Simulations is also implemented in PUMA2 to investigate the very large Reynolds number flow fields of rotating blades. To verify the code modifications, several sample test cases are also considered. In addition, interdisciplinary studies, which are aiming to provide new tools and insights to the aerospace and wind energy scientific communities, are done during this research by focusing on the coupling of ship airwake CFD simulations with the helicopter flight dynamics and control analysis, the coupling of wind turbine rotor CFD simulations with the aeroacoustic analysis, and the analysis of these time-dependent and large-scale CFD simulations with the help of a computational monitoring, steering and visualization tool, POSSE.

Simulation of orientational coherent effects via Geant4

NASA Astrophysics Data System (ADS)

Bagli, E.; Asai, M.; Brandt, D.; Dotti, A.; Guidi, V.; Verderi, M.; Wright, D.

2017-10-01

Simulation of orientational coherent effects via Geant4 beam manipulation of high-and very-high-energy particle beams is a hot topic in accelerator physics. Coherent effects of ultra-relativistic particles in bent crystals allow the steering of particle trajectories thanks to the strong electrical field generated between atomic planes. Recently, a collimation experiment with bent crystals was carried out at the CERN-LHC, paving the way to the usage of such technology in current and future accelerators. Geant4 is a widely used object-oriented tool-kit for the Monte Carlo simulation of the interaction of particles with matter in high-energy physics. Moreover, its areas of application include also nuclear and accelerator physics, as well as studies in medical and space science. We present the first Geant4 extension for the simulation of orientational effects in straight and bent crystals for high energy charged particles. The model allows the manipulation of particle trajectories by means of straight and bent crystals and the scaling of the cross sections of hadronic and electromagnetic processes for channeled particles. Based on such a model, an extension of the Geant4 toolkit has been developed. The code and the model have been validated by comparison with published experimental data regarding the deflection efficiency via channeling and the variation of the rate of inelastic nuclear interactions.

Simulations and measurements of beam loss patterns at the CERN Large Hadron Collider

NASA Astrophysics Data System (ADS)

Bruce, R.; Assmann, R. W.; Boccone, V.; Bracco, C.; Brugger, M.; Cauchi, M.; Cerutti, F.; Deboy, D.; Ferrari, A.; Lari, L.; Marsili, A.; Mereghetti, A.; Mirarchi, D.; Quaranta, E.; Redaelli, S.; Robert-Demolaize, G.; Rossi, A.; Salvachua, B.; Skordis, E.; Tambasco, C.; Valentino, G.; Weiler, T.; Vlachoudis, V.; Wollmann, D.

2014-08-01

The CERN Large Hadron Collider (LHC) is designed to collide proton beams of unprecedented energy, in order to extend the frontiers of high-energy particle physics. During the first very successful running period in 2010-2013, the LHC was routinely storing protons at 3.5-4 TeV with a total beam energy of up to 146 MJ, and even higher stored energies are foreseen in the future. This puts extraordinary demands on the control of beam losses. An uncontrolled loss of even a tiny fraction of the beam could cause a superconducting magnet to undergo a transition into a normal-conducting state, or in the worst case cause material damage. Hence a multistage collimation system has been installed in order to safely intercept high-amplitude beam protons before they are lost elsewhere. To guarantee adequate protection from the collimators, a detailed theoretical understanding is needed. This article presents results of numerical simulations of the distribution of beam losses around the LHC that have leaked out of the collimation system. The studies include tracking of protons through the fields of more than 5000 magnets in the 27 km LHC ring over hundreds of revolutions, and Monte Carlo simulations of particle-matter interactions both in collimators and machine elements being hit by escaping particles. The simulation results agree typically within a factor 2 with measurements of beam loss distributions from the previous LHC run. Considering the complex simulation, which must account for a very large number of unknown imperfections, and in view of the total losses around the ring spanning over 7 orders of magnitude, we consider this an excellent agreement. Our results give confidence in the simulation tools, which are used also for the design of future accelerators.

Calibration of three rainfall simulators with automatic measurement methods

NASA Astrophysics Data System (ADS)

Roldan, Margarita

2010-05-01

CALIBRATION OF THREE RAINFALL SIMULATORS WITH AUTOMATIC MEASUREMENT METHODS M. Roldán (1), I. Martín (2), F. Martín (2), S. de Alba(3), M. Alcázar(3), F.I. Cermeño(3) 1 Grupo de Investigación Ecología y Gestión Forestal Sostenible. ECOGESFOR-Universidad Politécnica de Madrid. E.U.I.T. Forestal. Avda. Ramiro de Maeztu s/n. Ciudad Universitaria. 28040 Madrid. margarita.roldan@upm.es 2 E.U.I.T. Forestal. Avda. Ramiro de Maeztu s/n. Ciudad Universitaria. 28040 Madrid. 3 Facultad de Ciencias Geológicas. Universidad Complutense de Madrid. Ciudad Universitaria s/n. 28040 Madrid The rainfall erosivity is the potential ability of rain to cause erosion. It is function of the physical characteristics of rainfall (Hudson, 1971). Most expressions describing erosivity are related to kinetic energy or momentum and so with drop mass or size and fall velocity. Therefore, research on factors determining erosivity leds to the necessity to study the relation between fall height and fall velocity for different drop sizes, generated in a rainfall simulator (Epema G.F.and Riezebos H.Th, 1983) Rainfall simulators are one of the most used tools for erosion studies and are used to determine fall velocity and drop size. Rainfall simulators allow repeated and multiple measurements The main reason for use of rainfall simulation as a research tool is to reproduce in a controlled way the behaviour expected in the natural environment. But in many occasions when simulated rain is used in order to compare it with natural rain, there is a lack of correspondence between natural and simulated rain and this can introduce some doubt about validity of data because the characteristics of natural rain are not adequately represented in rainfall simulation research (Dunkerley D., 2008). Many times the rainfall simulations have high rain rates and they do not resemble natural rain events and these measures are not comparables. And besides the intensity is related to the kinetic energy which determines the rainfall erosivity (Dunkerley D., 2008). A special attention must be paid to the experimental design and the understanding of the measurements obtained. The objective of this study is the calibration of simulated rain. In order to achieve this objective a rainfall simulator and disdrometer have been used. The first one is a nozzle type and its sprinkler system was located at different heights, three different spray nozzles supplied the water with known pressure. The simulated rainfall presented different intensities, drop diameters distribution and so different kinetic energy. The instrument of measurement for registering data is the disdrometer (Joss and Waldvogel, 1967) which provides the total number of impacts of raindrops, minute after minute, grouped in 20 classes according to their size which allows the real time measurements of the drop diameter distributions, kinetic energy per minute and intensity per minute. Disdrometer registers data in supposing drops fall down with terminal velocity but this velocity can reach up to 7-9 m of height in natural raindrop, depending on drop diameters. If the height of simulator is high enough the drops could recuperate their terminal velocities and their kinetic energies could be true. The nozzles were located to different heights in order to achieve these terminal velocities. These heights vary depending on the nozzles used, when the drops supplied by the nozzle are smaller the terminal velocity is reached sooner than when the drops are bigger. The physical characteristics of simulated rainfall in the three nozzles, intensity, drop diameter distributions and kinetic energy, are known and steady when the drops supplied by the nozzles reach terminal velocities.

Modeling the biophysical effects in a carbon beam delivery line by using Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Cho, Ilsung; Yoo, SeungHoon; Cho, Sungho; Kim, Eun Ho; Song, Yongkeun; Shin, Jae-ik; Jung, Won-Gyun

2016-09-01

The Relative biological effectiveness (RBE) plays an important role in designing a uniform dose response for ion-beam therapy. In this study, the biological effectiveness of a carbon-ion beam delivery system was investigated using Monte Carlo simulations. A carbon-ion beam delivery line was designed for the Korea Heavy Ion Medical Accelerator (KHIMA) project. The GEANT4 simulation tool kit was used to simulate carbon-ion beam transport into media. An incident energy carbon-ion beam with energy in the range between 220 MeV/u and 290 MeV/u was chosen to generate secondary particles. The microdosimetric-kinetic (MK) model was applied to describe the RBE of 10% survival in human salivary-gland (HSG) cells. The RBE weighted dose was estimated as a function of the penetration depth in the water phantom along the incident beam's direction. A biologically photon-equivalent Spread Out Bragg Peak (SOBP) was designed using the RBE-weighted absorbed dose. Finally, the RBE of mixed beams was predicted as a function of the depth in the water phantom.

Visualization in simulation tools: requirements and a tool specification to support the teaching of dynamic biological processes.

PubMed

Jørgensen, Katarina M; Haddow, Pauline C

2011-08-01

Simulation tools are playing an increasingly important role behind advances in the field of systems biology. However, the current generation of biological science students has either little or no experience with such tools. As such, this educational glitch is limiting both the potential use of such tools as well as the potential for tighter cooperation between the designers and users. Although some simulation tool producers encourage their use in teaching, little attempt has hitherto been made to analyze and discuss their suitability as an educational tool for noncomputing science students. In general, today's simulation tools assume that the user has a stronger mathematical and computing background than that which is found in most biological science curricula, thus making the introduction of such tools a considerable pedagogical challenge. This paper provides an evaluation of the pedagogical attributes of existing simulation tools for cell signal transduction based on Cognitive Load theory. Further, design recommendations for an improved educational simulation tool are provided. The study is based on simulation tools for cell signal transduction. However, the discussions are relevant to a broader biological simulation tool set.

Dynamics modeling and loads analysis of an offshore floating wind turbine

NASA Astrophysics Data System (ADS)

Jonkman, Jason Mark

The vast deepwater wind resource represents a potential to use offshore floating wind turbines to power much of the world with renewable energy. Many floating wind turbine concepts have been proposed, but dynamics models, which account for the wind inflow, aerodynamics, elasticity, and controls of the wind turbine, along with the incident waves, sea current, hydrodynamics, and platform and mooring dynamics of the floater, were needed to determine their technical and economic feasibility. This work presents the development of a comprehensive simulation tool for modeling the coupled dynamic response of offshore floating wind turbines, the verification of the simulation tool through model-to-model comparisons, and the application of the simulation tool to an integrated loads analysis for one of the promising system concepts. A fully coupled aero-hydro-servo-elastic simulation tool was developed with enough sophistication to address the limitations of previous frequency- and time-domain studies and to have the features required to perform loads analyses for a variety of wind turbine, support platform, and mooring system configurations. The simulation capability was tested using model-to-model comparisons. The favorable results of all of the verification exercises provided confidence to perform more thorough analyses. The simulation tool was then applied in a preliminary loads analysis of a wind turbine supported by a barge with catenary moorings. A barge platform was chosen because of its simplicity in design, fabrication, and installation. The loads analysis aimed to characterize the dynamic response and to identify potential loads and instabilities resulting from the dynamic couplings between the turbine and the floating barge in the presence of combined wind and wave excitation. The coupling between the wind turbine response and the barge-pitch motion, in particular, produced larger extreme loads in the floating turbine than experienced by an equivalent land-based turbine. Instabilities were also found in the system. The influence of conventional wind turbine blade-pitch control actions on the pitch damping of the floating turbine was also assessed. Design modifications for reducing the platform motions, improving the turbine response, and eliminating the instabilities are suggested. These suggestions are aimed at obtaining cost-effective designs that achieve favorable performance while maintaining structural integrity.

2-D Ultrasound Sparse Arrays Multidepth Radiation Optimization Using Simulated Annealing and Spiral-Array Inspired Energy Functions.

PubMed

Roux, Emmanuel; Ramalli, Alessandro; Tortoli, Piero; Cachard, Christian; Robini, Marc C; Liebgott, Herve

2016-12-01

Full matrix arrays are excellent tools for 3-D ultrasound imaging, but the required number of active elements is too high to be individually controlled by an equal number of scanner channels. The number of active elements is significantly reduced by the sparse array techniques, but the position of the remaining elements must be carefully optimized. This issue is faced here by introducing novel energy functions in the simulated annealing (SA) algorithm. At each iteration step of the optimization process, one element is freely translated and the associated radiated pattern is simulated. To control the pressure field behavior at multiple depths, three energy functions inspired by the pressure field radiated by a Blackman-tapered spiral array are introduced. Such energy functions aim at limiting the main lobe width while lowering the side lobe and grating lobe levels at multiple depths. Numerical optimization results illustrate the influence of the number of iterations, pressure measurement points, and depths, as well as the influence of the energy function definition on the optimized layout. It is also shown that performance close to or even better than the one provided by a spiral array, here assumed as reference, may be obtained. The finite-time convergence properties of SA allow the duration of the optimization process to be set in advance.

A hybrid reconfigurable solar and wind energy system

NASA Astrophysics Data System (ADS)

Gadkari, Sagar A.

We study the feasibility of a novel hybrid solar-wind hybrid system that shares most of its infrastructure and components. During periods of clear sunny days the system will generate electricity from the sun using a parabolic concentrator. The concentrator is formed by individual mirror elements and focuses the light onto high intensity vertical multi-junction (VMJ) cells. During periods of high wind speeds and at night, the same concentrator setup will be reconfigured to channel the wind into a wind turbine which will be used to harness wind energy. In this study we report on the feasibility of this type of solar/wind hybrid energy system. The key mechanisms; optics, cooling mechanism of VMJ cells and air flow through the system were investigated using simulation tools. The results from these simulations, along with a simple economic analysis giving the levelized cost of energy for such a system are presented. An iterative method of design refinement based on the simulation results was used to work towards a prototype design. The levelized cost of the system achieved in the economic analysis shows the system to be a good alternative for a grid isolated site and could be used as a standalone system in regions of lower demand. The new approach to solar wind hybrid system reported herein will pave way for newer generation of hybrid systems that share common infrastructure in addition to the storage and distribution of energy.

Electron emission from condensed phase material induced by fast protons.

PubMed

Shinpaugh, J L; McLawhorn, R A; McLawhorn, S L; Carnes, K D; Dingfelder, M; Travia, A; Toburen, L H

2011-02-01

Monte Carlo track simulation has become an important tool in radiobiology. Monte Carlo transport codes commonly rely on elastic and inelastic electron scattering cross sections determined using theoretical methods supplemented with gas-phase data; experimental condensed phase data are often unavailable or infeasible. The largest uncertainties in the theoretical methods exist for low-energy electrons, which are important for simulating electron track ends. To test the reliability of these codes to deal with low-energy electron transport, yields of low-energy secondary electrons ejected from thin foils have been measured following passage of fast protons. Fast ions, where interaction cross sections are well known, provide the initial spectrum of low-energy electrons that subsequently undergo elastic and inelastic scattering in the material before exiting the foil surface and being detected. These data, measured as a function of the energy and angle of the emerging electrons, can provide tests of the physics of electron transport. Initial measurements from amorphous solid water frozen to a copper substrate indicated substantial disagreement with MC simulation, although questions remained because of target charging. More recent studies, using different freezing techniques, do not exhibit charging, but confirm the disagreement seen earlier between theory and experiment. One now has additional data on the absolute differential electron yields from copper, aluminum and gold, as well as for thin films of frozen hydrocarbons. Representative data are presented.

Electron emission from condensed phase material induced by fast protons†

PubMed Central

Shinpaugh, J. L.; McLawhorn, R. A.; McLawhorn, S. L.; Carnes, K. D.; Dingfelder, M.; Travia, A.; Toburen, L. H.

2011-01-01

Monte Carlo track simulation has become an important tool in radiobiology. Monte Carlo transport codes commonly rely on elastic and inelastic electron scattering cross sections determined using theoretical methods supplemented with gas-phase data; experimental condensed phase data are often unavailable or infeasible. The largest uncertainties in the theoretical methods exist for low-energy electrons, which are important for simulating electron track ends. To test the reliability of these codes to deal with low-energy electron transport, yields of low-energy secondary electrons ejected from thin foils have been measured following passage of fast protons. Fast ions, where interaction cross sections are well known, provide the initial spectrum of low-energy electrons that subsequently undergo elastic and inelastic scattering in the material before exiting the foil surface and being detected. These data, measured as a function of the energy and angle of the emerging electrons, can provide tests of the physics of electron transport. Initial measurements from amorphous solid water frozen to a copper substrate indicated substantial disagreement with MC simulation, although questions remained because of target charging. More recent studies, using different freezing techniques, do not exhibit charging, but confirm the disagreement seen earlier between theory and experiment. One now has additional data on the absolute differential electron yields from copper, aluminum and gold, as well as for thin films of frozen hydrocarbons. Representative data are presented. PMID:21183539

Grid Modernization Laboratory Consortium - Testing and Verification

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kroposki, Benjamin; Skare, Paul; Pratt, Rob

This paper highlights some of the unique testing capabilities and projects being performed at several national laboratories as part of the U. S. Department of Energy Grid Modernization Laboratory Consortium. As part of this effort, the Grid Modernization Laboratory Consortium Testing Network isbeing developed to accelerate grid modernization by enablingaccess to a comprehensive testing infrastructure and creating a repository of validated models and simulation tools that will be publicly available. This work is key to accelerating thedevelopment, validation, standardization, adoption, and deployment of new grid technologies to help meet U. S. energy goals.

Abstract - Cooperative Research and Development Agreement between Ames National Laboratory and National Energy Technology Laboratory AGMT-0609

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bryden, Mark; Tucker, David A.

The goal of this project is to develop a merged environment for simulation and analysis (MESA) at the National Energy Technology Laboratory’s (NETL) Hybrid Performance (Hyper) project laboratory. The MESA sensor lab developed as a component of this research will provide a development platform for investigating: 1) advanced control strategies, 2) testing and development of sensor hardware, 3) various modeling in-the-loop algorithms and 4) other advanced computational algorithms for improved plant performance using sensors, real-time models, and complex systems tools.

A Proof of Concept: Grizzly, the LWRS Program Materials Aging and Degradation Pathway Main Simulation Tool

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ben Spencer; Jeremey Busby; Richard Martineau

2012-10-01

Nuclear power currently provides a significant fraction of the United States’ non-carbon emitting power generation. In future years, nuclear power must continue to generate a significant portion of the nation’s electricity to meet the growing electricity demand, clean energy goals, and ensure energy independence. New reactors will be an essential part of the expansion of nuclear power. However, given limits on new builds imposed by economics and industrial capacity, the extended service of the existing fleet will also be required.

Angular selective window systems: Assessment of technical potential for energy savings

DOE PAGES

Fernandes, Luis L.; Lee, Eleanor S.; McNeil, Andrew; ...

2014-10-16

Static angular selective shading systems block direct sunlight and admit daylight within a specific range of incident solar angles. The objective of this study is to quantify their potential to reduce energy use and peak demand in commercial buildings using state-of-the art whole-building computer simulation software that allows accurate modeling of the behavior of optically-complex fenestration systems such as angular selective systems. Three commercial systems were evaluated: a micro-perforated screen, a tubular shading structure, and an expanded metal mesh. This evaluation was performed through computer simulation for multiple climates (Chicago, Illinois and Houston, Texas), window-to-wall ratios (0.15-0.60), building codes (ASHRAEmore » 90.1-2004 and 2010) and lighting control configurations (with and without). The modeling of the optical complexity of the systems took advantage of the development of state-of-the-art versions of the EnergyPlus, Radiance and Window simulation tools. Results show significant reductions in perimeter zone energy use; the best system reached 28% and 47% savings, respectively without and with daylighting controls (ASHRAE 90.1-2004, south facade, Chicago,WWR=0.45). As a result, angular selectivity and thermal conductance of the angle-selective layer, as well as spectral selectivity of low-emissivity coatings, were identified as factors with significant impact on performance.« less

A model of tungsten anode x-ray spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hernández, G.; Fernández, F., E-mail: fdz@usal.es

2016-08-15

Purpose: A semiempirical model for x-ray production in tungsten thick-targets was evaluated using a new characterization of electron fluence. Methods: Electron fluence is modeled taking into account both the energy and angular distributions, each of them adjusted to Monte Carlo simulated data. Distances were scaled by the CSDA range to reduce the energy dependence. Bremsstrahlung production was found by integrating the cross section with the fluence in a 1D penetration model. Characteristic radiation was added using a semiempirical law whose validity was checked. The results were compared the experimental results of Bhat et al., with the SpekCalc numerical tool, andmore » with MCNPX simulation results from the work of Hernandez and Boone. Results: The model described shows better agreement with the experimental results than the SpekCalc predictions in the sense of area between the spectra. A general improvement of the predictions of half-value layers is also found. The results are also in good agreement with the simulation results in the 50–640 keV energy range. Conclusions: A complete model for x-ray production in thick bremsstrahlung targets has been developed, improving the results of previous works and extending the energy range covered to the 50–640 keV interval.« less

The use of least squares methods in functional optimization of energy use prediction models

NASA Astrophysics Data System (ADS)

Bourisli, Raed I.; Al-Shammeri, Basma S.; AlAnzi, Adnan A.

2012-06-01

The least squares method (LSM) is used to optimize the coefficients of a closed-form correlation that predicts the annual energy use of buildings based on key envelope design and thermal parameters. Specifically, annual energy use is related to a number parameters like the overall heat transfer coefficients of the wall, roof and glazing, glazing percentage, and building surface area. The building used as a case study is a previously energy-audited mosque in a suburb of Kuwait City, Kuwait. Energy audit results are used to fine-tune the base case mosque model in the VisualDOE{trade mark, serif} software. Subsequently, 1625 different cases of mosques with varying parameters were developed and simulated in order to provide the training data sets for the LSM optimizer. Coefficients of the proposed correlation are then optimized using multivariate least squares analysis. The objective is to minimize the difference between the correlation-predicted results and the VisualDOE-simulation results. It was found that the resulting correlation is able to come up with coefficients for the proposed correlation that reduce the difference between the simulated and predicted results to about 0.81%. In terms of the effects of the various parameters, the newly-defined weighted surface area parameter was found to have the greatest effect on the normalized annual energy use. Insulating the roofs and walls also had a major effect on the building energy use. The proposed correlation and methodology can be used during preliminary design stages to inexpensively assess the impacts of various design variables on the expected energy use. On the other hand, the method can also be used by municipality officials and planners as a tool for recommending energy conservation measures and fine-tuning energy codes.

Massively parallel multicanonical simulations

NASA Astrophysics Data System (ADS)

Gross, Jonathan; Zierenberg, Johannes; Weigel, Martin; Janke, Wolfhard

2018-03-01

Generalized-ensemble Monte Carlo simulations such as the multicanonical method and similar techniques are among the most efficient approaches for simulations of systems undergoing discontinuous phase transitions or with rugged free-energy landscapes. As Markov chain methods, they are inherently serial computationally. It was demonstrated recently, however, that a combination of independent simulations that communicate weight updates at variable intervals allows for the efficient utilization of parallel computational resources for multicanonical simulations. Implementing this approach for the many-thread architecture provided by current generations of graphics processing units (GPUs), we show how it can be efficiently employed with of the order of 104 parallel walkers and beyond, thus constituting a versatile tool for Monte Carlo simulations in the era of massively parallel computing. We provide the fully documented source code for the approach applied to the paradigmatic example of the two-dimensional Ising model as starting point and reference for practitioners in the field.

Simulating a Measurement of the 2nd Knee in the Cosmic Ray Spectrum with an Atmospheric Fluorescence Telescope Tower Array

PubMed Central

Liu, Jiali; Yang, Qunyu; Bai, Yunxiang; Cao, Zhen

2014-01-01

A fluorescence telescope tower array has been designed to measure cosmic rays in the energy range of 1017–1018 eV. A full Monte Carlo simulation, including air shower production, light generation and propagation, detector response, electronics, and trigger system, has been developed for that purpose. Using such a simulation tool, the detector configuration, which includes one main tower array and two side-trigger arrays, 24 telescopes in total, has been optimized. The aperture and the event rate have been estimated. Furthermore, the performance of the X max⁡ technique in measuring composition has also been studied. PMID:24737964

FastBit: Interactively Searching Massive Data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Kesheng; Ahern, Sean; Bethel, E. Wes

2009-06-23

As scientific instruments and computer simulations produce more and more data, the task of locating the essential information to gain insight becomes increasingly difficult. FastBit is an efficient software tool to address this challenge. In this article, we present a summary of the key underlying technologies, namely bitmap compression, encoding, and binning. Together these techniques enable FastBit to answer structured (SQL) queries orders of magnitude faster than popular database systems. To illustrate how FastBit is used in applications, we present three examples involving a high-energy physics experiment, a combustion simulation, and an accelerator simulation. In each case, FastBit significantly reducesmore » the response time and enables interactive exploration on terabytes of data.« less

Overview of theory and simulations in the Heavy Ion Fusion Science Virtual National Laboratory

NASA Astrophysics Data System (ADS)

Friedman, Alex

2007-07-01

The Heavy Ion Fusion Science Virtual National Laboratory (HIFS-VNL) is a collaboration of Lawrence Berkeley National Laboratory, Lawrence Livermore National Laboratory, and Princeton Plasma Physics Laboratory. These laboratories, in cooperation with researchers at other institutions, are carrying out a coordinated effort to apply intense ion beams as drivers for studies of the physics of matter at extreme conditions, and ultimately for inertial fusion energy. Progress on this endeavor depends upon coordinated application of experiments, theory, and simulations. This paper describes the state of the art, with an emphasis on the coordination of modeling and experiment; developments in the simulation tools, and in the methods that underly them, are also treated.

Monte Carlo simulations in X-ray imaging

NASA Astrophysics Data System (ADS)

Giersch, Jürgen; Durst, Jürgen

2008-06-01

Monte Carlo simulations have become crucial tools in many fields of X-ray imaging. They help to understand the influence of physical effects such as absorption, scattering and fluorescence of photons in different detector materials on image quality parameters. They allow studying new imaging concepts like photon counting, energy weighting or material reconstruction. Additionally, they can be applied to the fields of nuclear medicine to define virtual setups studying new geometries or image reconstruction algorithms. Furthermore, an implementation of the propagation physics of electrons and photons allows studying the behavior of (novel) X-ray generation concepts. This versatility of Monte Carlo simulations is illustrated with some examples done by the Monte Carlo simulation ROSI. An overview of the structure of ROSI is given as an example of a modern, well-proven, object-oriented, parallel computing Monte Carlo simulation for X-ray imaging.

Capturing remote mixing due to internal tides using multi-scale modeling tool: SOMAR-LES

NASA Astrophysics Data System (ADS)

Santilli, Edward; Chalamalla, Vamsi; Scotti, Alberto; Sarkar, Sutanu

2016-11-01

Internal tides that are generated during the interaction of an oscillating barotropic tide with the bottom bathymetry dissipate only a fraction of their energy near the generation region. The rest is radiated away in the form of low- high-mode internal tides. These internal tides dissipate energy at remote locations when they interact with the upper ocean pycnocline, continental slope, and large scale eddies. Capturing the wide range of length and time scales involved during the life-cycle of internal tides is computationally very expensive. A recently developed multi-scale modeling tool called SOMAR-LES combines the adaptive grid refinement features of SOMAR with the turbulence modeling features of a Large Eddy Simulation (LES) to capture multi-scale processes at a reduced computational cost. Numerical simulations of internal tide generation at idealized bottom bathymetries are performed to demonstrate this multi-scale modeling technique. Although each of the remote mixing phenomena have been considered independently in previous studies, this work aims to capture remote mixing processes during the life cycle of an internal tide in more realistic settings, by allowing multi-level (coarse and fine) grids to co-exist and exchange information during the time stepping process.

Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations.

PubMed

Hou, Tingjun; Wang, Junmei; Li, Youyong; Wang, Wei

2011-01-24

The Molecular Mechanics/Poisson-Boltzmann Surface Area (MM/PBSA) and the Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) methods calculate binding free energies for macromolecules by combining molecular mechanics calculations and continuum solvation models. To systematically evaluate the performance of these methods, we report here an extensive study of 59 ligands interacting with six different proteins. First, we explored the effects of the length of the molecular dynamics (MD) simulation, ranging from 400 to 4800 ps, and the solute dielectric constant (1, 2, or 4) on the binding free energies predicted by MM/PBSA. The following three important conclusions could be observed: (1) MD simulation length has an obvious impact on the predictions, and longer MD simulation is not always necessary to achieve better predictions. (2) The predictions are quite sensitive to the solute dielectric constant, and this parameter should be carefully determined according to the characteristics of the protein/ligand binding interface. (3) Conformational entropy often show large fluctuations in MD trajectories, and a large number of snapshots are necessary to achieve stable predictions. Next, we evaluated the accuracy of the binding free energies calculated by three Generalized Born (GB) models. We found that the GB model developed by Onufriev and Case was the most successful model in ranking the binding affinities of the studied inhibitors. Finally, we evaluated the performance of MM/GBSA and MM/PBSA in predicting binding free energies. Our results showed that MM/PBSA performed better in calculating absolute, but not necessarily relative, binding free energies than MM/GBSA. Considering its computational efficiency, MM/GBSA can serve as a powerful tool in drug design, where correct ranking of inhibitors is often emphasized.

Geant4 Monte Carlo simulation of energy loss and transmission and ranges for electrons, protons and ions

NASA Astrophysics Data System (ADS)

Ivantchenko, Vladimir

Geant4 is a toolkit for Monte Carlo simulation of particle transport originally developed for applications in high-energy physics with the focus on experiments at the Large Hadron Collider (CERN, Geneva). The transparency and flexibility of the code has spread its use to other fields of research, e.g. radiotherapy and space science. The tool provides possibility to simulate complex geometry, transportation in electric and magnetic fields and variety of physics models of interaction of particles with media. Geant4 has been used for simulation of radiation effects for number of space missions. Recent upgrades of the toolkit released in December 2009 include new model for ion electronic stopping power based on the revised version of ICRU'73 Report increasing accuracy of simulation of ion transport. In the current work we present the status of Geant4 electromagnetic package for simulation of particle energy loss, ranges and transmission. This has a direct implication for simulation of ground testing setups at existing European facilities and for simulation of radiation effects in space. A number of improvements were introduced for electron and proton transport, followed by a thorough validation. It was the aim of the present study to validate the range against reference data from the United States National Institute of Standards and Technologies (NIST) ESTAR, PSTAR and ASTAR databases. We compared Geant4 and NIST ranges of electrons using different Geant4 models. The best agreement was found for Penelope, except at very low energies in heavy materials, where the Standard package gave better results. Geant4 proton ranges in water agreed with NIST within 1 The validation of the new ion model is performed against recent data on Bragg peak position in water. The data from transmission of carbon ions via various absorbers following Bragg peak in water demonstrate that the new Geant4 model significantly improves precision of ion range. The absolute accuracy of ion range achieved is on level of 1

Max Tech Efficiency Electric HPWH with low-GWP Halogenated Refrigerant

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nawaz, Kashif; Shen, Bo; Elatar, Ahmed F.

A scoping-level analysis was conducted to determine the maximum performance of an electric heat pump water heater (HPWH) with low GWP refrigerants (hydroflouroolefins (HFO), hydrofluorocarbons (HFC), and blends). A baseline heat pump water heater (GE GeoSpring) deploying R-134a was analyzed first using the DOE/ORNL Heat Pump Design Model (HPDM) modeling tool. The model was calibrated using experimental data to match the water temperature stratification in tank, first hour rating, energy factor and coefficient of performance. A CFD modeling tool was used to further refine the HPDM tank model. After calibration, the model was used to simulate the performance of alternativemore » refrigerants. The parametric analysis concluded that by appropriate selection of equipment size and condenser tube wrap configuration the overall performance of emerging low GWP refrigerants for HPWH application not only exceed the Energy Star Energy Factor criteria i.e. 2.20, but is also comparable to some of the most efficient products in the market.« less

Simulation of Watts Bar Unit 1 Initial Startup Tests with Continuous Energy Monte Carlo Methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Godfrey, Andrew T; Gehin, Jess C; Bekar, Kursat B

2014-01-01

The Consortium for Advanced Simulation of Light Water Reactors* is developing a collection of methods and software products known as VERA, the Virtual Environment for Reactor Applications. One component of the testing and validation plan for VERA is comparison of neutronics results to a set of continuous energy Monte Carlo solutions for a range of pressurized water reactor geometries using the SCALE component KENO-VI developed by Oak Ridge National Laboratory. Recent improvements in data, methods, and parallelism have enabled KENO, previously utilized predominately as a criticality safety code, to demonstrate excellent capability and performance for reactor physics applications. The highlymore » detailed and rigorous KENO solutions provide a reliable nu-meric reference for VERAneutronics and also demonstrate the most accurate predictions achievable by modeling and simulations tools for comparison to operating plant data. This paper demonstrates the performance of KENO-VI for the Watts Bar Unit 1 Cycle 1 zero power physics tests, including reactor criticality, control rod worths, and isothermal temperature coefficients.« less

A study on the operation analysis of the power conditioning system with real HTS SMES coil

NASA Astrophysics Data System (ADS)

Kim, A. R.; Jung, H. Y.; Kim, J. H.; Ali, Mohd. Hasan; Park, M.; Yu, I. K.; Kim, H. J.; Kim, S. H.; Seong, K. C.

2008-09-01

Voltage sag from sudden increasing loads is one of the major problems in the utility network. In order to compensate the voltage sag problem, power compensation devices have widely been developed. In the case of voltage sag, it needs an energy source to overcome the energy caused by voltage sag. According as the SMES device is characterized by its very high response time of charge and discharge, it has widely been researched and developed for more than 20 years. However, before the installation of SMES into utility, the system analysis has to be carried out with a certain simulation tool. This paper presents a real-time simulation algorithm for the SMES system by using the miniaturized SMES model coil whose properties are same as those of real size SMES coil. With this method, researchers can easily analyse the performance of SMES connected into utility network by abstracting the properties from the real modeled SMES coil and using the virtual simulated power network in RSCAD/RTDS.

A simulation approach to material removal in microwave drilling of soda lime glass at 2.45 GHz

NASA Astrophysics Data System (ADS)

Lautre, Nitin Kumar; Sharma, Apurbba Kumar; Pradeep, Kumar; Das, Shantanu

2015-09-01

Material removal during microwave drilling is basically due to thermal ablation of the material in the vicinity of the drilling tool. The microtip of the tool, also termed as concentrator, absorbs microwaves and ionizes the dielectric in its proximity creating a zone of plasma. The plasma takes the shape of a sphere owing to the atmospheric sphere, which acts as the source of thermal energy to be used for processing a material. This mechanism of heating, also called localized microwave heating, was used in the present study to drill holes in 1.2-mm-thick soda lime glass. The mechanism of material removal had been analyzed through simulation of the hot spot region, and the results were attempted to explain through experiment observations. It was realized that the glass being a poor conductor of heat, a low power (90 W in this case) yields better drilling results owing to more localized heat corresponding to a low-volume plasma sphere. The low application time prevents further heat transfer, and a localized concentration of heat becomes possible that primarily causes the material ablation. The plasma sphere appears sustain while the tool moves through the bulk of the glass thickness although its volume gets further shrunk. The process needs careful selection of the parameters. The simulation results show relatively low temperature in the top half (opposite to the tool tip) of the plasma sphere which eventually causes the semimolten viscous glass to collapse into the drill cavity as the tool advances into the bulk and stops the movement of the tool. The continued plasma sphere raises the tip temperature, which makes the tip to melt and gets blunt. The plasma formation ceases owing to larger diameter of the tool, and the tool gets stuck which could be verified through experimental results.

Challenges of NDE simulation tool validation, optimization, and utilization for composites

NASA Astrophysics Data System (ADS)

Leckey, Cara A. C.; Seebo, Jeffrey P.; Juarez, Peter

2016-02-01

Rapid, realistic nondestructive evaluation (NDE) simulation tools can aid in inspection optimization and prediction of inspectability for advanced aerospace materials and designs. NDE simulation tools may someday aid in the design and certification of aerospace components; potentially shortening the time from material development to implementation by industry and government. Furthermore, ultrasound modeling and simulation are expected to play a significant future role in validating the capabilities and limitations of guided wave based structural health monitoring (SHM) systems. The current state-of-the-art in ultrasonic NDE/SHM simulation is still far from the goal of rapidly simulating damage detection techniques for large scale, complex geometry composite components/vehicles containing realistic damage types. Ongoing work at NASA Langley Research Center is focused on advanced ultrasonic simulation tool development. This paper discusses challenges of simulation tool validation, optimization, and utilization for composites. Ongoing simulation tool development work is described along with examples of simulation validation and optimization challenges that are more broadly applicable to all NDE simulation tools. The paper will also discuss examples of simulation tool utilization at NASA to develop new damage characterization methods for composites, and associated challenges in experimentally validating those methods.

An Energy Aware Adaptive Sampling Algorithm for Energy Harvesting WSN with Energy Hungry Sensors.

PubMed

Srbinovski, Bruno; Magno, Michele; Edwards-Murphy, Fiona; Pakrashi, Vikram; Popovici, Emanuel

2016-03-28

Wireless sensor nodes have a limited power budget, though they are often expected to be functional in the field once deployed for extended periods of time. Therefore, minimization of energy consumption and energy harvesting technology in Wireless Sensor Networks (WSN) are key tools for maximizing network lifetime, and achieving self-sustainability. This paper proposes an energy aware Adaptive Sampling Algorithm (ASA) for WSN with power hungry sensors and harvesting capabilities, an energy management technique that can be implemented on any WSN platform with enough processing power to execute the proposed algorithm. An existing state-of-the-art ASA developed for wireless sensor networks with power hungry sensors is optimized and enhanced to adapt the sampling frequency according to the available energy of the node. The proposed algorithm is evaluated using two in-field testbeds that are supplied by two different energy harvesting sources (solar and wind). Simulation and comparison between the state-of-the-art ASA and the proposed energy aware ASA (EASA) in terms of energy durability are carried out using in-field measured harvested energy (using both wind and solar sources) and power hungry sensors (ultrasonic wind sensor and gas sensors). The simulation results demonstrate that using ASA in combination with an energy aware function on the nodes can drastically increase the lifetime of a WSN node and enable self-sustainability. In fact, the proposed EASA in conjunction with energy harvesting capability can lead towards perpetual WSN operation and significantly outperform the state-of-the-art ASA.

Transition-Tempered Metadynamics Is a Promising Tool for Studying the Permeation of Drug-like Molecules through Membranes.

PubMed

Sun, Rui; Dama, James F; Tan, Jeffrey S; Rose, John P; Voth, Gregory A

2016-10-11

Metadynamics is an important enhanced sampling technique in molecular dynamics simulation to efficiently explore potential energy surfaces. The recently developed transition-tempered metadynamics (TTMetaD) has been proven to converge asymptotically without sacrificing exploration of the collective variable space in the early stages of simulations, unlike other convergent metadynamics (MetaD) methods. We have applied TTMetaD to study the permeation of drug-like molecules through a lipid bilayer to further investigate the usefulness of this method as applied to problems of relevance to medicinal chemistry. First, ethanol permeation through a lipid bilayer was studied to compare TTMetaD with nontempered metadynamics and well-tempered metadynamics. The bias energies computed from various metadynamics simulations were compared to the potential of mean force calculated from umbrella sampling. Though all of the MetaD simulations agree with one another asymptotically, TTMetaD is able to predict the most accurate and reliable estimate of the potential of mean force for permeation in the early stages of the simulations and is robust to the choice of required additional parameters. We also show that using multiple randomly initialized replicas allows convergence analysis and also provides an efficient means to converge the simulations in shorter wall times and, more unexpectedly, in shorter CPU times; splitting the CPU time between multiple replicas appears to lead to less overall error. After validating the method, we studied the permeation of a more complicated drug-like molecule, trimethoprim. Three sets of TTMetaD simulations with different choices of collective variables were carried out, and all converged within feasible simulation time. The minimum free energy paths showed that TTMetaD was able to predict almost identical permeation mechanisms in each case despite significantly different definitions of collective variables.

Evaluation of CFD Methods for Simulation of Two-Phase Boiling Flow Phenomena in a Helical Coil Steam Generator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pointer, William David; Shaver, Dillon; Liu, Yang

The U.S. Department of Energy, Office of Nuclear Energy charges participants in the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program with the development of advanced modeling and simulation capabilities that can be used to address design, performance and safety challenges in the development and deployment of advanced reactor technology. The NEAMS has established a high impact problem (HIP) team to demonstrate the applicability of these tools to identification and mitigation of sources of steam generator flow induced vibration (SGFIV). The SGFIV HIP team is working to evaluate vibration sources in an advanced helical coil steam generator using computational fluidmore » dynamics (CFD) simulations of the turbulent primary coolant flow over the outside of the tubes and CFD simulations of the turbulent multiphase boiling secondary coolant flow inside the tubes integrated with high resolution finite element method assessments of the tubes and their associated structural supports. This report summarizes the demonstration of a methodology for the multiphase boiling flow analysis inside the helical coil steam generator tube. A helical coil steam generator configuration has been defined based on the experiments completed by Polytecnico di Milano in the SIET helical coil steam generator tube facility. Simulations of the defined problem have been completed using the Eulerian-Eulerian multi-fluid modeling capabilities of the commercial CFD code STAR-CCM+. Simulations suggest that the two phases will quickly stratify in the slightly inclined pipe of the helical coil steam generator. These results have been successfully benchmarked against both empirical correlations for pressure drop and simulations using an alternate CFD methodology, the dispersed phase mixture modeling capabilities of the open source CFD code Nek5000.« less

Integration of SimSET photon history generator in GATE for efficient Monte Carlo simulations of pinhole SPECT.

PubMed

Chen, Chia-Lin; Wang, Yuchuan; Lee, Jason J S; Tsui, Benjamin M W

2008-07-01

The authors developed and validated an efficient Monte Carlo simulation (MCS) workflow to facilitate small animal pinhole SPECT imaging research. This workflow seamlessly integrates two existing MCS tools: simulation system for emission tomography (SimSET) and GEANT4 application for emission tomography (GATE). Specifically, we retained the strength of GATE in describing complex collimator/detector configurations to meet the anticipated needs for studying advanced pinhole collimation (e.g., multipinhole) geometry, while inserting the fast SimSET photon history generator (PHG) to circumvent the relatively slow GEANT4 MCS code used by GATE in simulating photon interactions inside voxelized phantoms. For validation, data generated from this new SimSET-GATE workflow were compared with those from GATE-only simulations as well as experimental measurements obtained using a commercial small animal pinhole SPECT system. Our results showed excellent agreement (e.g., in system point response functions and energy spectra) between SimSET-GATE and GATE-only simulations, and, more importantly, a significant computational speedup (up to approximately 10-fold) provided by the new workflow. Satisfactory agreement between MCS results and experimental data were also observed. In conclusion, the authors have successfully integrated SimSET photon history generator in GATE for fast and realistic pinhole SPECT simulations, which can facilitate research in, for example, the development and application of quantitative pinhole and multipinhole SPECT for small animal imaging. This integrated simulation tool can also be adapted for studying other preclinical and clinical SPECT techniques.

Free Energy Landscape of Protein-Protein Encounter Resulting from Brownian Dynamics Simulations of Barnase:Barstar.

PubMed

Spaar, Alexander; Helms, Volkhard

2005-07-01

Over the past years Brownian dynamics (BD) simulations have been proven to be a suitable tool for the analysis of protein-protein association. The computed rates and relative trends for protein mutants and different ionic strength are generally in good agreement with experimental results, e.g. see ref 1. By design, BD simulations correspond to an intensive sampling over energetically favorable states, rather than to a systematic sampling over all possible states which is feasible only at rather low resolution. On the example of barnase and barstar, a well characterized model system of electrostatically steered diffusional encounter, we report here the computation of the 6-dimensional free energy landscape for the encounter process of two proteins by a novel, careful analysis of the trajectories from BD simulations. The aim of these studies was the clarification of the encounter state. Along the trajectories, the individual positions and orientations of one protein (relative to the other) are recorded and stored in so-called occupancy maps. Since the number of simulated trajectories is sufficiently high, these occupancy maps can be interpreted as a probability distribution which allows the calculation of the entropy landscape by the use of a locally defined entropy function. Additionally, the configuration dependent electrostatic and desolvation energies are recorded in separate maps. The free energy landscape of protein-protein encounter is finally obtained by summing the energy and entropy contributions. In the free energy profile along the reaction path, which is defined as the path along the minima in the free energy landscape, a minimum shows up suggesting this to be used as the definition of the encounter state. This minimum describes a state of reduced diffusion velocity where the electrostatic attraction is compensated by the repulsion due to the unfavorable desolvation of the charged residues and the entropy loss due to the increasing restriction of the motional freedom. In the simulations the orientational degrees of freedom at the encounter state are found to be less restricted than the translational degrees of freedom. Therefore, the orientational alignment of the two binding partners seems to take place beyond this free energy minimum. The free energy profiles along the reaction pathway are compared for different ionic strength and temperature. This novel analysis technique facilitates mechanistic interpretation of protein-protein encounter pathways which should be useful for interpretation of experimental results as well.

Simulation numerique de l'accretion de glace sur une pale d'eolienne

NASA Astrophysics Data System (ADS)

Fernando, Villalpando

The wind energy industry is growing steadily, and an excellent place for the construction of wind farms is northern Quebec. This region has huge wind energy production potential, as the cold temperatures increase air density and with it the available wind energy. However, some issues associated with arctic climates cause production losses on wind farms. Icing conditions occur frequently, as high air humidity and freezing temperatures cause ice to build up on the blades, resulting in wind turbines operating suboptimally. One of the negative consequences of ice accretion is degradation of the blade's aerodynamics, in the form of a decrease in lift and an increase in drag. Also, the ice grows unevenly, which unbalances the blades and induces vibration. This reduces the expected life of some of the turbine components. If the ice accretion continues, the ice can reach a mass that endangers the wind turbine structure, and operation must be suspended in order to prevent mechanical failure. To evaluate the impact of ice on the profits of wind farms, it is important to understand how ice builds up and how much it can affect blade aerodynamics. In response, researchers in the wind energy field have attempted to simulate ice accretion on airfoils in refrigerated wind tunnels. Unfortunately, this is an expensive endeavor, and researchers' budgets are limited. However, ice accretion can be simulated more cost-effectively and with fewer limitations on airfoil size and air speed using numerical methods. Numerical simulation is an approach that can help researchers acquire knowledge in the field of wind energy more quickly. For years, the aviation industry has invested time and money developing computer codes to simulate ice accretion on aircraft wings. Nearly all these codes are restricted to use by aircraft developers, and so they are not accessible to researchers in the wind engineering field. Moreover, these codes have been developed to meet aeronautical industry specifications, which are different from those that must be met in the wind energy industry. Among these differences are the following: wind turbines operate at subsonic speeds; the cords and angles of attack of wind turbine blades are smaller than those of aircraft wings; and a wind turbine can operate with a larger ice mass on its blades than an aircraft can. So, it is important to provide wind energy researchers with tools specifically validated with the operations parameters of a wind turbine. The main goal of this work is to develop a methodology to simulate ice accretion in 2D using Fluent and Matlab, commercial software programs that are available at nearly all research institutions. In this study, we used Gambit, previously the companion tool of Fluent, for mesh generation, and which has now been replaced by ICEM. We decided to stay with Gambit, because we were already deeply involved with the meshing procedure for our simulation of ice accretion at the time Gambit was removed from the market. We validate the methodology with experimental data consisting of iced airfoil contours obtained in a refrigerated wind tunnel using the parameters of actual ice conditions recorded in northern Quebec. This methodology consists of four steps: airfoil meshing, droplet trajectory calculation, thermodynamic model application, and airfoil contour updating. The total simulation time is divided into several time steps, for each of which the four steps are performed until the total time has elapsed. The time step length depends on the icing conditions. (Abstract shortened by UMI.).

NREL's Water Power Software Makes a Splash; NREL Highlights, Research & Development, NREL (National Renewable Energy Laboratory)

DOE Office of Scientific and Technical Information (OSTI.GOV)

None

2015-06-01

WEC-Sim is a DOE-funded software tool being jointly developed by NREL and SNL. WEC-Sim computationally models wave energy converters (WEC), devices that generate electricity using movement of water systems such as oceans, rivers, etc. There is great potential for WECs to generate electricity, but as of yet, the industry has yet to establish a commercially viable concept. Modeling, design, and simulations tools are essential to the successful development of WECs. Commercial WEC modeling software tools can't be modified by the user. In contrast, WEC-Sim is a free, open-source, and flexible enough to be modified to meet the rapidly evolving needsmore » of the WEC industry. By modeling the power generation performance and dynamic loads of WEC designs, WEC-Sim can help support the development of new WEC devices by optimizing designs for cost of energy and competitiveness. By being easily accessible, WEC-Sim promises to help level the playing field in the WEC industry. Importantly, WEC-Sim is also excellent at its job! In 2014, WEC-Sim was used in conjunction with NREL’s FAST modeling software to win a hydrodynamic modeling competition. WEC-Sim and FAST performed very well at predicting the motion of a test device in comparison to other modeling tools. The most recent version of WEC-Sim (v1.1) was released in April 2015.« less

Applying science and mathematics to big data for smarter buildings.

PubMed

Lee, Young M; An, Lianjun; Liu, Fei; Horesh, Raya; Chae, Young Tae; Zhang, Rui

2013-08-01

Many buildings are now collecting a large amount of data on operations, energy consumption, and activities through systems such as a building management system (BMS), sensors, and meters (e.g., submeters and smart meters). However, the majority of data are not utilized and are thrown away. Science and mathematics can play an important role in utilizing these big data and accurately assessing how energy is consumed in buildings and what can be done to save energy, make buildings energy efficient, and reduce greenhouse gas (GHG) emissions. This paper discusses an analytical tool that has been developed to assist building owners, facility managers, operators, and tenants of buildings in assessing, benchmarking, diagnosing, tracking, forecasting, and simulating energy consumption in building portfolios. © 2013 New York Academy of Sciences.

Simulation of Radiation Damage to Neural Cells with the Geant4-DNA Toolkit

NASA Astrophysics Data System (ADS)

Bayarchimeg, Lkhagvaa; Batmunkh, Munkhbaatar; Belov, Oleg; Lkhagva, Oidov

2018-02-01

To help in understanding the physical and biological mechanisms underlying effects of cosmic and therapeutic types of radiation on the central nervous system (CNS), we have developed an original neuron application based on the Geant4 Monte Carlo simulation toolkit, in particular on its biophysical extension Geant4-DNA. The applied simulation technique provides a tool for the simulation of physical, physico-chemical and chemical processes (e.g. production of water radiolysis species in the vicinity of neurons) in realistic geometrical model of neural cells exposed to ionizing radiation. The present study evaluates the microscopic energy depositions and water radiolysis species yields within a detailed structure of a selected neuron taking into account its soma, dendrites, axon and spines following irradiation with carbon and iron ions.

Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation

PubMed Central

Paluch, Andrew S.; Parameswaran, Sreeja; Liu, Shuai; Kolavennu, Anasuya; Mobley, David L.

2015-01-01

We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular models. The present study used molecular dynamics with the General AMBER Force Field to predict the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol solvents. The simulations are able to predict the existence of solubility enhancement and the results are in good agreement with available experimental data. The accuracy of the predictions in addition to the generality of the method suggests that molecular simulations may be a valuable design tool for solvent selection in drug development processes. PMID:25637996

Wireless energy transfer platform for medical sensors and implantable devices.

PubMed

Zhang, Fei; Hackworth, Steven A; Liu, Xiaoyu; Chen, Haiyan; Sclabassi, Robert J; Sun, Mingui

2009-01-01

Witricity is a newly developed technique for wireless energy transfer. This paper presents a frequency adjustable witricity system to power medical sensors and implantable devices. New witricity resonators are designed for both energy transmission and reception. A prototype platform is described, including an RF power source, two resonators with new structures, and inductively coupled input and output stages. In vitro experiments, both in open air and using a human head phantom consisting of simulated tissues, are employed to verify the feasibility of this platform. An animal model is utilized to evaluate in vivo energy transfer within the body of a laboratory pig. Our experiments indicate that witricity is an effective new tool for providing a variety of medical sensors and devices with power.

Laser source with high pulse energy at 3-5 μm and 8-12 μm based on nonlinear conversion in ZnGeP2

NASA Astrophysics Data System (ADS)

Lippert, Espen; Fonnum, Helge; Haakestad, Magnus W.

2014-10-01

We present a high energy infrared laser source where a Tm:fiber laser is used to pump a high-energy 2-μm cryogenically cooled Ho:YLF laser. We have achieved 550 mJ of output energy at 2.05 μm, and through non-linear conversion in ZnGeP2 generated 200 mJ in the 3-5-μm range. Using a numerical simulation tool we have also investigated a setup which should generate more than 70 mJ in the 8-12-μm range. The conversion stage uses a master-oscillator-power-amplifier architecture to enable high conversion efficiency and good beam quality.

Process engineering with planetary ball mills.

PubMed

Burmeister, Christine Friederike; Kwade, Arno

2013-09-21

Planetary ball mills are well known and used for particle size reduction on laboratory and pilot scales for decades while during the last few years the application of planetary ball mills has extended to mechanochemical approaches. Processes inside planetary ball mills are complex and strongly depend on the processed material and synthesis and, thus, the optimum milling conditions have to be assessed for each individual system. The present review focuses on the insight into several parameters like properties of grinding balls, the filling ratio or revolution speed. It gives examples of the aspects of grinding and illustrates some general guidelines to follow for modelling processes in planetary ball mills in terms of refinement, synthesis' yield and contamination from wear. The amount of energy transferred from the milling tools to the powder is significant and hardly measurable for processes in planetary ball mills. Thus numerical simulations based on a discrete-element-method are used to describe the energy transfer to give an adequate description of the process by correlation with experiments. The simulations illustrate the effect of the geometry of planetary ball mills on the energy entry. In addition the imaging of motion patterns inside a planetary ball mill from simulations and video recordings is shown.

Secondary particle tracks generated by ion beam irradiation

NASA Astrophysics Data System (ADS)

García, Gustavo

2015-05-01

The Low Energy Particle Track Simulation (LEPTS) procedure is a powerful complementary tool to include the effect of low energy electrons and positrons in medical applications of radiation. In particular, for ion-beam cancer treatments provides a detailed description of the role of the secondary electrons abundantly generated around the Bragg peak as well as the possibility of using transmuted positron emitters (C11, O15) as a complement for ion-beam dosimetry. In this study we present interaction probability data derived from IAM-SCAR corrective factors for liquid environments. Using these data, single electron and positron tracks in liquid water and pyrimidine have been simulated providing information about energy deposition as well as the number and type of interactions taking place in any selected ``nanovolume'' of the irradiated area. In collaboration with Francisco Blanco, Universidad Complutense de Madrid; Antonio Mu noz, Centro de Investigaciones Energéticas Medioambientales y Tecnológicas and Diogo Almeida, Filipe Ferreira da Silva, Paulo Lim ao-Vieira, Universidade Nova de Lisboa. Supported by the Spanish and Portuguese governments.

Voltage oriented control of self-excited induction generator for wind energy system with MPPT

NASA Astrophysics Data System (ADS)

Amieur, Toufik; Taibi, Djamel; Amieur, Oualid

2018-05-01

This paper presents the study and simulation of the self-excited induction generator in the wind power production in isolated sites. With this intention, a model of the wind turbine was established. Extremum-seeking control algorithm method by using Maximum Power Point Tracking (MPPT) is proposed control solution aims at driving the average position of the operating point near to optimality. The reference of turbine rotor speed is adjusted such that the turbine operates around maximum power for the current wind speed value. After a brief review of the concepts of converting wind energy into electrical energy. The proposed modeling tools were developed to study the performance of standalone induction generators connected to capacitor bank. The purpose of this technique is to maintain a constant voltage at the output of the rectifier whatever the loads and speeds. The system studied in this work is developed and tested in MATLAB/Simulink environment. Simulation results validate the performance and effectiveness of the proposed control methods.

Simulation of X-ray absorption spectra with orthogonality constrained density functional theory.

PubMed

Derricotte, Wallace D; Evangelista, Francesco A

2015-06-14

Orthogonality constrained density functional theory (OCDFT) [F. A. Evangelista, P. Shushkov and J. C. Tully, J. Phys. Chem. A, 2013, 117, 7378] is a variational time-independent approach for the computation of electronic excited states. In this work we extend OCDFT to compute core-excited states and generalize the original formalism to determine multiple excited states. Benchmark computations on a set of 13 small molecules and 40 excited states show that unshifted OCDFT/B3LYP excitation energies have a mean absolute error of 1.0 eV. Contrary to time-dependent DFT, OCDFT excitation energies for first- and second-row elements are computed with near-uniform accuracy. OCDFT core excitation energies are insensitive to the choice of the functional and the amount of Hartree-Fock exchange. We show that OCDFT is a powerful tool for the assignment of X-ray absorption spectra of large molecules by simulating the gas-phase near-edge spectrum of adenine and thymine.

Comparing the Chromospheric Response to Different Flare Energy Transport Mechanisms

NASA Astrophysics Data System (ADS)

Kerr, G. S.; Reep, J. W.; Allred, J. C.; Russell, A. J. B.; Leake, J. E.; Tarr, L.

2017-12-01

The chromosphere is the origin of the bulk of the enhanced radiative output during solar flares, and so the mechanism(s) by which energy is transported from the release site to the chromosphere is a crucial ingredient in our understanding of flare physics. In the standard model of solar flares, non-thermal particle beams (typically electrons) transport energy from the corona to the chromosphere. While this model has been supported by flare observations, and while flare simulations employing this model have been successful in reproducing the observational characteristics of flares, there have been suggestions that electron beams are not the sole energy transport mechanism at play. Originally proposed by Emslie and Sturrock (1982), and revisited by Fletcher and Hudson (2008) the dissipation of downward propagating Alfvénic waves have been posited as an additional, or alternative, energy transport mechanism. Reep & Russell (2016) and Kerr et al (2016) used the WKB approximation to simulate flares in which energy was transported via Alfven waves. This model has been further developed to more realistically model wave energy transport by including the wave travel time (Reep et al, in prep). We present the radiative response of the solar chromosphere to energy input using both the standard electron beam mechanism, and using the updated Alfven wave mechanism, simulated using the radiation hydrodynamics code RADYN. We will show the formation properties of the Mg II and C II resonance lines, and the Mg II subordinate lines, all of which can be observed by the IRIS spacecraft, and the Ca II 8542 line which can be routinely observed from ground based observatories, commenting on any key differences in the formation of these lines in the different simulations that may be present. Finally we discuss other, less observed, chromospheric spectral lines such as Ly-alpha and He II 304 and their potential as tools to discriminate between the models, in order to determine what future observations may of particular use.

Systems analysis of a closed loop ECLSS using the ASPEN simulation tool. Thermodynamic efficiency analysis of ECLSS components. M.S. Thesis

NASA Technical Reports Server (NTRS)

Chatterjee, Sharmista

1993-01-01

Our first goal in this project was to perform a systems analysis of a closed loop Environmental Control Life Support System (ECLSS). This pertains to the development of a model of an existing real system from which to assess the state or performance of the existing system. Systems analysis is applied to conceptual models obtained from a system design effort. For our modelling purposes we used a simulator tool called ASPEN (Advanced System for Process Engineering). Our second goal was to evaluate the thermodynamic efficiency of the different components comprising an ECLSS. Use is made of the second law of thermodynamics to determine the amount of irreversibility of energy loss of each component. This will aid design scientists in selecting the components generating the least entropy, as our penultimate goal is to keep the entropy generation of the whole system at a minimum.

American Society of Composites, 32nd Technical Conference

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aitharaju, Venkat; Yu, Hang; Zhao, Selina

Resin transfer molding (RTM) has become increasingly popular for the manufacturing of composite parts. To enable high volume manufacturing and obtain good quality parts at an acceptable cost to automotive industry, accurate process simulation tools are necessary to optimize the process conditions. Towards that goal, General Motors and the ESI-group are involved in developing a state of the art process simulation tool for composite manufacturing in a project supported by the Department of Energy. This paper describes the modeling of various stages in resin transfer molding such as resin injection, resin curing, and part distortion. An instrumented RTM system locatedmore » at the General Motors Research and Development center was used to perform flat plaque molding experiments. The experimental measurements of fill time, in-mold pressure versus time, cure variation with time, and part deformation were compared with the model predictions and very good correlations were observed.« less

Analysis of In-Route Wireless Charging for the Shuttle System at Zion National Park

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meintz, Andrew; Prohaska, Robert; Konan, Arnaud

System right-sizing is critical to implementation of wireless power transfer (WPT) for electric vehicles. This study will analyze potential WPT scenarios for the electrification of shuttle buses at Zion National Park utilizing a modelling tool developed by the National Renewable Energy Laboratory called WPTSim. This tool uses second-by-second speed, location, and road grade data from the conventional shuttles in operation to simulate the incorporation of WPT at fine granularity. Vehicle power and state of charge are simulated over the drive cycle to evaluate potential system designs. The required battery capacity is determined based on the rated power at a variablemore » number of charging locations. The outcome of this work is an analysis of the design tradeoffs for the electrification of the shuttle fleet with wireless charging versus conventional overnight charging.« less

A Fixed-Wing Aircraft Simulation Tool for Improving the efficiency of DoD Acquisition

DTIC Science & Technology

2015-10-05

simulation tool , CREATETM-AV Helios [12-14], a high fidelity rotary wing vehicle simulation tool , and CREATETM-AV DaVinci [15-16], a conceptual through...05/2015 Oct 2008-Sep 2015 A Fixed-Wing Aircraft Simulation Tool for Improving the Efficiency of DoD Acquisition Scott A. Morton and David R...multi-disciplinary fixed-wing virtual aircraft simulation tool incorporating aerodynamics, structural dynamics, kinematics, and kinetics. Kestrel allows

SNSEDextend: SuperNova Spectral Energy Distributions extrapolation toolkit

NASA Astrophysics Data System (ADS)

Pierel, Justin D. R.; Rodney, Steven A.; Avelino, Arturo; Bianco, Federica; Foley, Ryan J.; Friedman, Andrew; Hicken, Malcolm; Hounsell, Rebekah; Jha, Saurabh W.; Kessler, Richard; Kirshner, Robert; Mandel, Kaisey; Narayan, Gautham; Filippenko, Alexei V.; Scolnic, Daniel; Strolger, Louis-Gregory

2018-05-01

SNSEDextend extrapolates core-collapse and Type Ia Spectral Energy Distributions (SEDs) into the UV and IR for use in simulations and photometric classifications. The user provides a library of existing SED templates (such as those in the authors' SN SED Repository) along with new photometric constraints in the UV and/or NIR wavelength ranges. The software then extends the existing template SEDs so their colors match the input data at all phases. SNSEDextend can also extend the SALT2 spectral time-series model for Type Ia SN for a "first-order" extrapolation of the SALT2 model components, suitable for use in survey simulations and photometric classification tools; as the code does not do a rigorous re-training of the SALT2 model, the results should not be relied on for precision applications such as light curve fitting for cosmology.

A near-optimal guidance for cooperative docking maneuvers

NASA Astrophysics Data System (ADS)

Ciarcià, Marco; Grompone, Alessio; Romano, Marcello

2014-09-01

In this work we study the problem of minimum energy docking maneuvers between two Floating Spacecraft Simulators. The maneuvers are planar and conducted autonomously in a cooperative mode. The proposed guidance strategy is based on the direct method known as Inverse Dynamics in the Virtual Domain, and the nonlinear programming solver known as Sequential Gradient-Restoration Algorithm. The combination of these methods allows for the quick prototyping of near-optimal trajectories, and results in an implementable tool for real-time closed-loop maneuvering. The experimental results included in this paper were obtained by exploiting the recently upgraded Floating Spacecraft-Simulator Testbed of the Spacecraft Robotics Laboratory at the Naval Postgraduate School. A direct performances comparison, in terms of maneuver energy and propellant mass, between the proposed guidance strategy and a LQR controller, demonstrates the effectiveness of the method.

Monte Carlo simulation of particle-induced bit upsets

NASA Astrophysics Data System (ADS)

Wrobel, Frédéric; Touboul, Antoine; Vaillé, Jean-Roch; Boch, Jérôme; Saigné, Frédéric

2017-09-01

We investigate the issue of radiation-induced failures in electronic devices by developing a Monte Carlo tool called MC-Oracle. It is able to transport the particles in device, to calculate the energy deposited in the sensitive region of the device and to calculate the transient current induced by the primary particle and the secondary particles produced during nuclear reactions. We compare our simulation results with SRAM experiments irradiated with neutrons, protons and ions. The agreement is very good and shows that it is possible to predict the soft error rate (SER) for a given device in a given environment.

Simulation of the microwave heating of a thin multilayered composite material: A parameter analysis

NASA Astrophysics Data System (ADS)

Tertrais, Hermine; Barasinski, Anaïs; Chinesta, Francisco

2018-05-01

Microwave (MW) technology relies on volumetric heating. Thermal energy is transferred to the material that can absorb it at specific frequencies. The complex physics involved in this process is far from being understood and that is why a simulation tool has been developed in order to solve the electromagnetic and thermal equations in such a complex material as a multilayered composite part. The code is based on the in-plane-out-of-plane separated representation within the Proper Generalized Decomposition framework. To improve the knowledge on the process, a parameter study in carried out in this paper.

Free Energy Landscape of Lipid Interactions with Regulatory Binding Sites on the Transmembrane Domain of the EGF Receptor.

PubMed

Hedger, George; Shorthouse, David; Koldsø, Heidi; Sansom, Mark S P

2016-08-25

Lipid molecules can bind to specific sites on integral membrane proteins, modulating their structure and function. We have undertaken coarse-grained simulations to calculate free energy profiles for glycolipids and phospholipids interacting with modulatory sites on the transmembrane helix dimer of the EGF receptor within a lipid bilayer environment. We identify lipid interaction sites at each end of the transmembrane domain and compute interaction free energy profiles for lipids with these sites. Interaction free energies ranged from ca. -40 to -4 kJ/mol for different lipid species. Those lipids (glycolipid GM3 and phosphoinositide PIP2) known to modulate EGFR function exhibit the strongest binding to interaction sites on the EGFR, and we are able to reproduce the preference for interaction with GM3 over other glycolipids suggested by experiment. Mutation of amino acid residues essential for EGFR function reduce the binding free energy of these key lipid species. The residues interacting with the lipids in the simulations are in agreement with those suggested by experimental (mutational) studies. This approach provides a generalizable tool for characterizing the interactions of lipids that bind to specific sites on integral membrane proteins.

Free Energy Landscape of Lipid Interactions with Regulatory Binding Sites on the Transmembrane Domain of the EGF Receptor

PubMed Central

2016-01-01

Lipid molecules can bind to specific sites on integral membrane proteins, modulating their structure and function. We have undertaken coarse-grained simulations to calculate free energy profiles for glycolipids and phospholipids interacting with modulatory sites on the transmembrane helix dimer of the EGF receptor within a lipid bilayer environment. We identify lipid interaction sites at each end of the transmembrane domain and compute interaction free energy profiles for lipids with these sites. Interaction free energies ranged from ca. −40 to −4 kJ/mol for different lipid species. Those lipids (glycolipid GM3 and phosphoinositide PIP2) known to modulate EGFR function exhibit the strongest binding to interaction sites on the EGFR, and we are able to reproduce the preference for interaction with GM3 over other glycolipids suggested by experiment. Mutation of amino acid residues essential for EGFR function reduce the binding free energy of these key lipid species. The residues interacting with the lipids in the simulations are in agreement with those suggested by experimental (mutational) studies. This approach provides a generalizable tool for characterizing the interactions of lipids that bind to specific sites on integral membrane proteins. PMID:27109430

Evaluation of the probability of arrester failure in a high-voltage transmission line using a Q learning artificial neural network model

NASA Astrophysics Data System (ADS)

Ekonomou, L.; Karampelas, P.; Vita, V.; Chatzarakis, G. E.

2011-04-01

One of the most popular methods of protecting high voltage transmission lines against lightning strikes and internal overvoltages is the use of arresters. The installation of arresters in high voltage transmission lines can prevent or even reduce the lines' failure rate. Several studies based on simulation tools have been presented in order to estimate the critical currents that exceed the arresters' rated energy stress and to specify the arresters' installation interval. In this work artificial intelligence, and more specifically a Q-learning artificial neural network (ANN) model, is addressed for evaluating the arresters' failure probability. The aims of the paper are to describe in detail the developed Q-learning ANN model and to compare the results obtained by its application in operating 150 kV Greek transmission lines with those produced using a simulation tool. The satisfactory and accurate results of the proposed ANN model can make it a valuable tool for designers of electrical power systems seeking more effective lightning protection, reducing operational costs and better continuity of service.

Design tool for estimating chemical hydrogen storage system characteristics for light-duty fuel cell vehicles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brooks, Kriston P.; Sprik, Samuel J.; Tamburello, David A.

The U.S. Department of Energy (DOE) has developed a vehicle framework model to simulate fuel cell-based light-duty vehicle operation for various hydrogen storage systems. This transient model simulates the performance of the storage system, fuel cell, and vehicle for comparison to DOE’s Technical Targets using four drive cycles/profiles. Chemical hydrogen storage models have been developed for the Framework model for both exothermic and endothermic materials. Despite the utility of such models, they require that material researchers input system design specifications that cannot be easily estimated. To address this challenge, a design tool has been developed that allows researchers to directlymore » enter kinetic and thermodynamic chemical hydrogen storage material properties into a simple sizing module that then estimates the systems parameters required to run the storage system model. Additionally, this design tool can be used as a standalone executable file to estimate the storage system mass and volume outside of the framework model and compare it to the DOE Technical Targets. These models will be explained and exercised with existing hydrogen storage materials.« less

Real-time 3D radiation risk assessment supporting simulation of work in nuclear environments.

PubMed

Szőke, I; Louka, M N; Bryntesen, T R; Bratteli, J; Edvardsen, S T; RøEitrheim, K K; Bodor, K

2014-06-01

This paper describes the latest developments at the Institute for Energy Technology (IFE) in Norway, in the field of real-time 3D (three-dimensional) radiation risk assessment for the support of work simulation in nuclear environments. 3D computer simulation can greatly facilitate efficient work planning, briefing, and training of workers. It can also support communication within and between work teams, and with advisors, regulators, the media and public, at all the stages of a nuclear installation's lifecycle. Furthermore, it is also a beneficial tool for reviewing current work practices in order to identify possible gaps in procedures, as well as to support the updating of international recommendations, dissemination of experience, and education of the current and future generation of workers.IFE has been involved in research and development into the application of 3D computer simulation and virtual reality (VR) technology to support work in radiological environments in the nuclear sector since the mid 1990s. During this process, two significant software tools have been developed, the VRdose system and the Halden Planner, and a number of publications have been produced to contribute to improving the safety culture in the nuclear industry.This paper describes the radiation risk assessment techniques applied in earlier versions of the VRdose system and the Halden Planner, for visualising radiation fields and calculating dose, and presents new developments towards implementing a flexible and up-to-date dosimetric package in these 3D software tools, based on new developments in the field of radiation protection. The latest versions of these 3D tools are capable of more accurate risk estimation, permit more flexibility via a range of user choices, and are applicable to a wider range of irradiation situations than their predecessors.

Validation of a Mechanistic Model for Non-Invasive Study of Ecological Energetics in an Endangered Wading Bird with Counter-Current Heat Exchange in its Legs.

PubMed

Fitzpatrick, Megan J; Mathewson, Paul D; Porter, Warren P

2015-01-01

Mechanistic models provide a powerful, minimally invasive tool for gaining a deeper understanding of the ecology of animals across geographic space and time. In this paper, we modified and validated the accuracy of the mechanistic model Niche Mapper for simulating heat exchanges of animals with counter-current heat exchange mechanisms in their legs and animals that wade in water. We then used Niche Mapper to explore the effects of wading and counter-current heat exchange on the energy expenditures of Whooping Cranes, a long-legged wading bird. We validated model accuracy against the energy expenditure of two captive Whooping Cranes measured using the doubly-labeled water method and time energy budgets. Energy expenditure values modeled by Niche Mapper were similar to values measured by the doubly-labeled water method and values estimated from time-energy budgets. Future studies will be able to use Niche Mapper as a non-invasive tool to explore energy-based limits to the fundamental niche of Whooping Cranes and apply this knowledge to management decisions. Basic questions about the importance of counter-current exchange and wading to animal physiological tolerances can also now be explored with the model.

Validation of a Mechanistic Model for Non-Invasive Study of Ecological Energetics in an Endangered Wading Bird with Counter-Current Heat Exchange in its Legs

PubMed Central

Fitzpatrick, Megan J.; Mathewson, Paul D.; Porter, Warren P.

2015-01-01

Mechanistic models provide a powerful, minimally invasive tool for gaining a deeper understanding of the ecology of animals across geographic space and time. In this paper, we modified and validated the accuracy of the mechanistic model Niche Mapper for simulating heat exchanges of animals with counter-current heat exchange mechanisms in their legs and animals that wade in water. We then used Niche Mapper to explore the effects of wading and counter-current heat exchange on the energy expenditures of Whooping Cranes, a long-legged wading bird. We validated model accuracy against the energy expenditure of two captive Whooping Cranes measured using the doubly-labeled water method and time energy budgets. Energy expenditure values modeled by Niche Mapper were similar to values measured by the doubly-labeled water method and values estimated from time-energy budgets. Future studies will be able to use Niche Mapper as a non-invasive tool to explore energy-based limits to the fundamental niche of Whooping Cranes and apply this knowledge to management decisions. Basic questions about the importance of counter-current exchange and wading to animal physiological tolerances can also now be explored with the model. PMID:26308207

Biotic Abstract Dual Automata (BiADA): a novel tool for studying the evolution of porebiotic order (and the origin of life).

PubMed

Cimpoiasu, Vily M; Popa, Radu

2012-12-01

Biotic Abstract Dual Automata (BiADA), a novel simulation concept for studying the evolution of prebiotic order, has four main attributes. (1) The energy of each form of organization is the sum of two stocks: entropy-associated energy (E(s)) and free energy (E(g)), with dissimilar meaning, energy conductive, and energy exchange properties; (2) E(s) and E(g) have user-defined absolute values and are not derived from the relative thermodynamic parameters standard entropy and standard Gibbs free energy; (3) BiADA analyzes changes in both units of transformation and units of organization; and (4) BiADA-based models analyze forward and reverse transformations separately and the brut production of forms of organization. We discuss quantitative relationships between energy, information, and order parameters proposed in BiADA-based simulations. The example we show is that of a simple system with two forms of organization. The model monitors the energy flow and budget, the evolution of order and information capacity, and the energy cost of producing and maintaining the system's state. We show the effect of six prebiotic factors on the evolution of order and energy dissipative potential of the system. These are the initial state of the system, energy availability, the intrinsic energy conductivity, catalysis of "A to B" transformations, B autocatalysis, and the terminal heat sink. We discuss benefits of employing BiADA principles in the study of the origin of order in more complex networks.

Analysis of energy recovery potential using innovative technologies of waste gasification.

PubMed

Lombardi, Lidia; Carnevale, Ennio; Corti, Andrea

2012-04-01

In this paper, two alternative thermo-chemical processes for waste treatment were analysed: high temperature gasification and gasification associated to plasma process. The two processes were analysed from the thermodynamic point of view, trying to reconstruct two simplified models, using appropriate simulation tools and some support data from existing/planned plants, able to predict the energy recovery performances by process application. In order to carry out a comparative analysis, the same waste stream input was considered as input to the two models and the generated results were compared. The performances were compared with those that can be obtained from conventional combustion with energy recovery process by means of steam turbine cycle. Results are reported in terms of energy recovery performance indicators as overall energy efficiency, specific energy production per unit of mass of entering waste, primary energy source savings, specific carbon dioxide production. Copyright © 2011 Elsevier Ltd. All rights reserved.

Update On the Status of the FLUKA Monte Carlo Transport Code*

NASA Technical Reports Server (NTRS)

Ferrari, A.; Lorenzo-Sentis, M.; Roesler, S.; Smirnov, G.; Sommerer, F.; Theis, C.; Vlachoudis, V.; Carboni, M.; Mostacci, A.; Pelliccioni, M.

2006-01-01

The FLUKA Monte Carlo transport code is a well-known simulation tool in High Energy Physics. FLUKA is a dynamic tool in the sense that it is being continually updated and improved by the authors. We review the progress achieved since the last CHEP Conference on the physics models, some technical improvements to the code and some recent applications. From the point of view of the physics, improvements have been made with the extension of PEANUT to higher energies for p, n, pi, pbar/nbar and for nbars down to the lowest energies, the addition of the online capability to evolve radioactive products and get subsequent dose rates, upgrading of the treatment of EM interactions with the elimination of the need to separately prepare preprocessed files. A new coherent photon scattering model, an updated treatment of the photo-electric effect, an improved pair production model, new photon cross sections from the LLNL Cullen database have been implemented. In the field of nucleus-- nucleus interactions the electromagnetic dissociation of heavy ions has been added along with the extension of the interaction models for some nuclide pairs to energies below 100 MeV/A using the BME approach, as well as the development of an improved QMD model for intermediate energies. Both DPMJET 2.53 and 3 remain available along with rQMD 2.4 for heavy ion interactions above 100 MeV/A. Technical improvements include the ability to use parentheses in setting up the combinatorial geometry, the introduction of pre-processor directives in the input stream. a new random number generator with full 64 bit randomness, new routines for mathematical special functions (adapted from SLATEC). Finally, work is progressing on the deployment of a user-friendly GUI input interface as well as a CAD-like geometry creation and visualization tool. On the application front, FLUKA has been used to extensively evaluate the potential space radiation effects on astronauts for future deep space missions, the activation dose for beam target areas, dose calculations for radiation therapy as well as being adapted for use in the simulation of events in the ALICE detector at the LHC.

AMR Studies of Star Formation: Simulations and Simulated Observations

NASA Astrophysics Data System (ADS)

Offner, Stella; McKee, C. F.; Klein, R. I.

2009-01-01

Molecular clouds are typically observed to be approximately virialized with gravitational and turbulent energy in balance, yielding a star formation rate of a few percent. The origin and characteristics of the observed supersonic turbulence are poorly understood, and without continued energy injection the turbulence is predicted to decay within a cloud dynamical time. Recent observations and analytic work have suggested a strong connection between the initial stellar mass function, the core mass function, and turbulence characteristics. The role of magnetic fields in determining core lifetimes, shapes, and kinematic properties remains hotly debated. Simulations are a formidable tool for studying the complex process of star formation and addressing these puzzles. I present my results modeling low-mass star formation using the ORION adaptive mesh refinement (AMR) code. I investigate the properties of forming cores and protostars in simulations in which the turbulence is driven to maintain virial balance and where it is allowed to decay. I will discuss simulated observations of cores in dust emission and in molecular tracers and compare to observations of local star-forming clouds. I will also present results from ORION cluster simulations including flux-limited diffusion radiative transfer and show that radiative feedback, even from low-mass stars, has a significant effect on core fragmentation, disk properties, and the IMF. Finally, I will discuss the new simulation frontier of AMR multigroup radiative transfer.

Fast 2D Fluid-Analytical Simulation of IEDs and Plasma Uniformity in Multi-frequency CCPs

NASA Astrophysics Data System (ADS)

Kawamura, E.; Lieberman, M. A.; Graves, D. B.

2014-10-01

A fast 2D axisymmetric fluid-analytical model using the finite elements tool COMSOL is interfaced with a 1D particle-in-cell (PIC) code to study ion energy distributions (IEDs) in multi-frequency argon capacitively coupled plasmas (CCPs). A bulk fluid plasma model which solves the time-dependent plasma fluid equations is coupled with an analytical sheath model which solves for the sheath parameters. The fluid-analytical results are used as input to a PIC simulation of the sheath region of the discharge to obtain the IEDs at the wafer electrode. Each fluid-analytical-PIC simulation on a moderate 2.2 GHz CPU workstation with 8 GB of memory took about 15-20 minutes. The 2D multi-frequency fluid-analytical model was compared to 1D PIC simulations of a symmetric parallel plate discharge, showing good agreement. Fluid-analytical simulations of a 2/60/162 MHz argon CCP with a typical asymmetric reactor geometry were also conducted. The low 2 MHz frequency controlled the sheath width and voltage while the higher frequencies controlled the plasma production. A standing wave was observable at the highest frequency of 162 MHz. Adding 2 MHz power to a 60 MHz discharge or 162 MHz to a dual frequency 2 MHz/60 MHz discharge enhanced the plasma uniformity. This work was supported by the Department of Energy Office of Fusion Energy Science Contract DE-SC000193, and in part by gifts from Lam Research Corporation and Micron Corporation.

Spinoff 2013

NASA Technical Reports Server (NTRS)

2014-01-01

Topics covered include: Innovative Software Tools Measure Behavioral Alertness; Miniaturized, Portable Sensors Monitor Metabolic Health; Patient Simulators Train Emergency Caregivers; Solar Refrigerators Store Life-Saving Vaccines; Monitors Enable Medication Management in Patients' Homes; Handheld Diagnostic Device Delivers Quick Medical Readings; Experiments Result in Safer, Spin-Resistant Aircraft; Interfaces Visualize Data for Airline Safety, Efficiency; Data Mining Tools Make Flights Safer, More Efficient; NASA Standards Inform Comfortable Car Seats; Heat Shield Paves the Way for Commercial Space; Air Systems Provide Life Support to Miners; Coatings Preserve Metal, Stone, Tile, and Concrete; Robots Spur Software That Lends a Hand; Cloud-Based Data Sharing Connects Emergency Managers; Catalytic Converters Maintain Air Quality in Mines; NASA-Enhanced Water Bottles Filter Water on the Go; Brainwave Monitoring Software Improves Distracted Minds; Thermal Materials Protect Priceless, Personal Keepsakes; Home Air Purifiers Eradicate Harmful Pathogens; Thermal Materials Drive Professional Apparel Line; Radiant Barriers Save Energy in Buildings; Open Source Initiative Powers Real-Time Data Streams; Shuttle Engine Designs Revolutionize Solar Power; Procedure-Authoring Tool Improves Safety on Oil Rigs; Satellite Data Aid Monitoring of Nation's Forests; Mars Technologies Spawn Durable Wind Turbines; Programs Visualize Earth and Space for Interactive Education; Processor Units Reduce Satellite Construction Costs; Software Accelerates Computing Time for Complex Math; Simulation Tools Prevent Signal Interference on Spacecraft; Software Simplifies the Sharing of Numerical Models; Virtual Machine Language Controls Remote Devices; Micro-Accelerometers Monitor Equipment Health; Reactors Save Energy, Costs for Hydrogen Production; Cameras Monitor Spacecraft Integrity to Prevent Failures; Testing Devices Garner Data on Insulation Performance; Smart Sensors Gather Information for Machine Diagnostics; Oxygen Sensors Monitor Bioreactors and Ensure Health and Safety; Vision Algorithms Catch Defects in Screen Displays; and Deformable Mirrors Capture Exoplanet Data, Reflect Lasers.

IViPP: A Tool for Visualization in Particle Physics

NASA Astrophysics Data System (ADS)

Tran, Hieu; Skiba, Elizabeth; Baldwin, Doug

2011-10-01

Experiments and simulations in physics generate a lot of data; visualization is helpful to prepare that data for analysis. IViPP (Interactive Visualizations in Particle Physics) is an interactive computer program that visualizes results of particle physics simulations or experiments. IViPP can handle data from different simulators, such as SRIM or MCNP. It can display relevant geometry and measured scalar data; it can do simple selection from the visualized data. In order to be an effective visualization tool, IViPP must have a software architecture that can flexibly adapt to new data sources and display styles. It must be able to display complicated geometry and measured data with a high dynamic range. We therefore organize it in a highly modular structure, we develop libraries to describe geometry algorithmically, use rendering algorithms running on the powerful GPU to display 3-D geometry at interactive rates, and we represent scalar values in a visual form of scientific notation that shows both mantissa and exponent. This work was supported in part by the US Department of Energy through the Laboratory for Laser Energetics (LLE), with special thanks to Craig Sangster at LLE.

Temperature and composition profile during double-track laser cladding of H13 tool steel

NASA Astrophysics Data System (ADS)

He, X.; Yu, G.; Mazumder, J.

2010-01-01

Multi-track laser cladding is now applied commercially in a range of industries such as automotive, mining and aerospace due to its diversified potential for material processing. The knowledge of temperature, velocity and composition distribution history is essential for a better understanding of the process and subsequent microstructure evolution and properties. Numerical simulation not only helps to understand the complex physical phenomena and underlying principles involved in this process, but it can also be used in the process prediction and system control. The double-track coaxial laser cladding with H13 tool steel powder injection is simulated using a comprehensive three-dimensional model, based on the mass, momentum, energy conservation and solute transport equation. Some important physical phenomena, such as heat transfer, phase changes, mass addition and fluid flow, are taken into account in the calculation. The physical properties for a mixture of solid and liquid phase are defined by treating it as a continuum media. The velocity of the laser beam during the transition between two tracks is considered. The evolution of temperature and composition of different monitoring locations is simulated.

Force Field Accelerated Density Functional Theory Molecular Dynamics for Simulation of Reactive Systems at Extreme Conditions

NASA Astrophysics Data System (ADS)

Lindsey, Rebecca; Goldman, Nir; Fried, Laurence

2017-06-01

Atomistic modeling of chemistry at extreme conditions remains a challenge, despite continuing advances in computing resources and simulation tools. While first principles methods provide a powerful predictive tool, the time and length scales associated with chemistry at extreme conditions (ns and μm, respectively) largely preclude extension of such models to molecular dynamics. In this work, we develop a simulation approach that retains the accuracy of density functional theory (DFT) while decreasing computational effort by several orders of magnitude. We generate n-body descriptions for atomic interactions by mapping forces arising from short density functional theory (DFT) trajectories on to simple Chebyshev polynomial series. We examine the importance of including greater than 2-body interactions, model transferability to different state points, and discuss approaches to ensure smooth and reasonable model shape outside of the distance domain sampled by the DFT training set. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Benchmark Problems of the Geothermal Technologies Office Code Comparison Study

DOE Office of Scientific and Technical Information (OSTI.GOV)

White, Mark D.; Podgorney, Robert; Kelkar, Sharad M.

A diverse suite of numerical simulators is currently being applied to predict or understand the performance of enhanced geothermal systems (EGS). To build confidence and identify critical development needs for these analytical tools, the United States Department of Energy, Geothermal Technologies Office has sponsored a Code Comparison Study (GTO-CCS), with participants from universities, industry, and national laboratories. A principal objective for the study was to create a community forum for improvement and verification of numerical simulators for EGS modeling. Teams participating in the study were those representing U.S. national laboratories, universities, and industries, and each team brought unique numerical simulationmore » capabilities to bear on the problems. Two classes of problems were developed during the study, benchmark problems and challenge problems. The benchmark problems were structured to test the ability of the collection of numerical simulators to solve various combinations of coupled thermal, hydrologic, geomechanical, and geochemical processes. This class of problems was strictly defined in terms of properties, driving forces, initial conditions, and boundary conditions. Study participants submitted solutions to problems for which their simulation tools were deemed capable or nearly capable. Some participating codes were originally developed for EGS applications whereas some others were designed for different applications but can simulate processes similar to those in EGS. Solution submissions from both were encouraged. In some cases, participants made small incremental changes to their numerical simulation codes to address specific elements of the problem, and in other cases participants submitted solutions with existing simulation tools, acknowledging the limitations of the code. The challenge problems were based on the enhanced geothermal systems research conducted at Fenton Hill, near Los Alamos, New Mexico, between 1974 and 1995. The problems involved two phases of research, stimulation, development, and circulation in two separate reservoirs. The challenge problems had specific questions to be answered via numerical simulation in three topical areas: 1) reservoir creation/stimulation, 2) reactive and passive transport, and 3) thermal recovery. Whereas the benchmark class of problems were designed to test capabilities for modeling coupled processes under strictly specified conditions, the stated objective for the challenge class of problems was to demonstrate what new understanding of the Fenton Hill experiments could be realized via the application of modern numerical simulation tools by recognized expert practitioners.« less

A Turbine Based Combined Cycle Engine Inlet Model and Mode Transition Simulation Based on HiTECC Tool

NASA Technical Reports Server (NTRS)

Csank, Jeffrey; Stueber, Thomas

2012-01-01

An inlet system is being tested to evaluate methodologies for a turbine based combined cycle propulsion system to perform a controlled inlet mode transition. Prior to wind tunnel based hardware testing of controlled mode transitions, simulation models are used to test, debug, and validate potential control algorithms. One candidate simulation package for this purpose is the High Mach Transient Engine Cycle Code (HiTECC). The HiTECC simulation package models the inlet system, propulsion systems, thermal energy, geometry, nozzle, and fuel systems. This paper discusses the modification and redesign of the simulation package and control system to represent the NASA large-scale inlet model for Combined Cycle Engine mode transition studies, mounted in NASA Glenn s 10-foot by 10-foot Supersonic Wind Tunnel. This model will be used for designing and testing candidate control algorithms before implementation.

A Turbine Based Combined Cycle Engine Inlet Model and Mode Transition Simulation Based on HiTECC Tool

NASA Technical Reports Server (NTRS)

Csank, Jeffrey T.; Stueber, Thomas J.

2012-01-01

An inlet system is being tested to evaluate methodologies for a turbine based combined cycle propulsion system to perform a controlled inlet mode transition. Prior to wind tunnel based hardware testing of controlled mode transitions, simulation models are used to test, debug, and validate potential control algorithms. One candidate simulation package for this purpose is the High Mach Transient Engine Cycle Code (HiTECC). The HiTECC simulation package models the inlet system, propulsion systems, thermal energy, geometry, nozzle, and fuel systems. This paper discusses the modification and redesign of the simulation package and control system to represent the NASA large-scale inlet model for Combined Cycle Engine mode transition studies, mounted in NASA Glenn s 10- by 10-Foot Supersonic Wind Tunnel. This model will be used for designing and testing candidate control algorithms before implementation.

Distributed dynamic simulations of networked control and building performance applications.

PubMed

Yahiaoui, Azzedine

2018-02-01

The use of computer-based automation and control systems for smart sustainable buildings, often so-called Automated Buildings (ABs), has become an effective way to automatically control, optimize, and supervise a wide range of building performance applications over a network while achieving the minimum energy consumption possible, and in doing so generally refers to Building Automation and Control Systems (BACS) architecture. Instead of costly and time-consuming experiments, this paper focuses on using distributed dynamic simulations to analyze the real-time performance of network-based building control systems in ABs and improve the functions of the BACS technology. The paper also presents the development and design of a distributed dynamic simulation environment with the capability of representing the BACS architecture in simulation by run-time coupling two or more different software tools over a network. The application and capability of this new dynamic simulation environment are demonstrated by an experimental design in this paper.

Distributed dynamic simulations of networked control and building performance applications

PubMed Central

Yahiaoui, Azzedine

2017-01-01

The use of computer-based automation and control systems for smart sustainable buildings, often so-called Automated Buildings (ABs), has become an effective way to automatically control, optimize, and supervise a wide range of building performance applications over a network while achieving the minimum energy consumption possible, and in doing so generally refers to Building Automation and Control Systems (BACS) architecture. Instead of costly and time-consuming experiments, this paper focuses on using distributed dynamic simulations to analyze the real-time performance of network-based building control systems in ABs and improve the functions of the BACS technology. The paper also presents the development and design of a distributed dynamic simulation environment with the capability of representing the BACS architecture in simulation by run-time coupling two or more different software tools over a network. The application and capability of this new dynamic simulation environment are demonstrated by an experimental design in this paper. PMID:29568135

Development of Low Global Warming Potential Refrigerant Solutions for Commercial Refrigeration Systems using a Life Cycle Climate Performance Design Tool

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abdelaziz, Omar; Fricke, Brian A; Vineyard, Edward Allan

Commercial refrigeration systems are known to be prone to high leak rates and to consume large amounts of electricity. As such, direct emissions related to refrigerant leakage and indirect emissions resulting from primary energy consumption contribute greatly to their Life Cycle Climate Performance (LCCP). In this paper, an LCCP design tool is used to evaluate the performance of a typical commercial refrigeration system with alternative refrigerants and minor system modifications to provide lower Global Warming Potential (GWP) refrigerant solutions with improved LCCP compared to baseline systems. The LCCP design tool accounts for system performance, ambient temperature, and system load; systemmore » performance is evaluated using a validated vapor compression system simulation tool while ambient temperature and system load are devised from a widely used building energy modeling tool (EnergyPlus). The LCCP design tool also accounts for the change in hourly electricity emission rate to yield an accurate prediction of indirect emissions. The analysis shows that conventional commercial refrigeration system life cycle emissions are largely due to direct emissions associated with refrigerant leaks and that system efficiency plays a smaller role in the LCCP. However, as a transition occurs to low GWP refrigerants, the indirect emissions become more relevant. Low GWP refrigerants may not be suitable for drop-in replacements in conventional commercial refrigeration systems; however some mixtures may be introduced as transitional drop-in replacements. These transitional refrigerants have a significantly lower GWP than baseline refrigerants and as such, improved LCCP. The paper concludes with a brief discussion on the tradeoffs between refrigerant GWP, efficiency and capacity.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nord, B.; Amara, A.; Refregier, A.

The nature of dark matter, dark energy and large-scale gravity pose some of the most pressing questions in cosmology today. These fundamental questions require highly precise measurements, and a number of wide-field spectroscopic survey instruments are being designed to meet this requirement. A key component in these experiments is the development of a simulation tool to forecast science performance, define requirement flow-downs, optimize implementation, demonstrate feasibility, and prepare for exploitation. We present SPOKES (SPectrOscopic KEn Simulation), an end-to-end simulation facility for spectroscopic cosmological surveys designed to address this challenge. SPOKES is based on an integrated infrastructure, modular function organization, coherentmore » data handling and fast data access. These key features allow reproducibility of pipeline runs, enable ease of use and provide flexibility to update functions within the pipeline. The cyclic nature of the pipeline offers the possibility to make the science output an efficient measure for design optimization and feasibility testing. We present the architecture, first science, and computational performance results of the simulation pipeline. The framework is general, but for the benchmark tests, we use the Dark Energy Spectrometer (DESpec), one of the early concepts for the upcoming project, the Dark Energy Spectroscopic Instrument (DESI). As a result, we discuss how the SPOKES framework enables a rigorous process to optimize and exploit spectroscopic survey experiments in order to derive high-precision cosmological measurements optimally.« less

Spinoff 2011

NASA Technical Reports Server (NTRS)

2012-01-01

Topics include: Bioreactors Drive Advances in Tissue Engineering; Tooling Techniques Enhance Medical Imaging; Ventilator Technologies Sustain Critically Injured Patients; Protein Innovations Advance Drug Treatments, Skin Care; Mass Analyzers Facilitate Research on Addiction; Frameworks Coordinate Scientific Data Management; Cameras Improve Navigation for Pilots, Drivers; Integrated Design Tools Reduce Risk, Cost; Advisory Systems Save Time, Fuel for Airlines; Modeling Programs Increase Aircraft Design Safety; Fly-by-Wire Systems Enable Safer, More Efficient Flight; Modified Fittings Enhance Industrial Safety; Simulation Tools Model Icing for Aircraft Design; Information Systems Coordinate Emergency Management; Imaging Systems Provide Maps for U.S. Soldiers; High-Pressure Systems Suppress Fires in Seconds; Alloy-Enhanced Fans Maintain Fresh Air in Tunnels; Control Algorithms Charge Batteries Faster; Software Programs Derive Measurements from Photographs; Retrofits Convert Gas Vehicles into Hybrids; NASA Missions Inspire Online Video Games; Monitors Track Vital Signs for Fitness and Safety; Thermal Components Boost Performance of HVAC Systems; World Wind Tools Reveal Environmental Change; Analyzers Measure Greenhouse Gasses, Airborne Pollutants; Remediation Technologies Eliminate Contaminants; Receivers Gather Data for Climate, Weather Prediction; Coating Processes Boost Performance of Solar Cells; Analyzers Provide Water Security in Space and on Earth; Catalyst Substrates Remove Contaminants, Produce Fuel; Rocket Engine Innovations Advance Clean Energy; Technologies Render Views of Earth for Virtual Navigation; Content Platforms Meet Data Storage, Retrieval Needs; Tools Ensure Reliability of Critical Software; Electronic Handbooks Simplify Process Management; Software Innovations Speed Scientific Computing; Controller Chips Preserve Microprocessor Function; Nanotube Production Devices Expand Research Capabilities; Custom Machines Advance Composite Manufacturing; Polyimide Foams Offer Superior Insulation; Beam Steering Devices Reduce Payload Weight; Models Support Energy-Saving Microwave Technologies; Materials Advance Chemical Propulsion Technology; and High-Temperature Coatings Offer Energy Savings.

Simulation of the Simbol-X Telescope

NASA Astrophysics Data System (ADS)

Chauvin, M.; Roques, J. P.

2009-05-01

We have developed a simulation tool for a Wolter I telescope operating in formation flight. The aim is to understand and predict the behavior of the Simbol-X instrument. As the geometry is variable, formation flight introduces new challenges and complex implications. Our code, based on Monte Carlo ray tracing, computes the full photon trajectories up to the detector plane, along with the relative drifts of the two spacecrafts. It takes into account angle and energy dependent interactions of the photons with the mirrors and applies to any grazing incidence telescope. The resulting images of simulated sources from 0.1 keV to 100 keV allow us to optimize the configuration of the instrument and to assess the performance of the Simbol-X telescope.

Investigation to optimize the energy resolution and efficiency of cadmium(zinc)telluride for photon measurements

NASA Astrophysics Data System (ADS)

Kim, Hadong

While the investigations of the Cd(Zn)Te characteristics were completed, a new method to make arbitrary anode shapes, without the troublesome shadow mask technique, was found. With this technique, the two-anode geometry Cd(Zn)Te detector was introduced and tested. The semiconductor performance of the two-anode geometry detectors for the incoming gamma rays of 241Am, 57Co, and 137Cs were compared to the responses of the planar device. The very promising photon energy resolutions of 9.3 and 5.4% FWHM were obtained with the two-anode geometry detector for the gamma rays energies of 122 keV and 662 keV, respectively, while no discernible full energy peaks were apparent with the planar detector. Several simulation programs that are very easy to handle were developed as useful tools for investigating the complicated gamma ray pulse height distributions, which were due to the energy deposition events inside the semiconductors. Comparisons to the known values and with the results from other application programs, validated the information obtained from the simulation programs, which were developed during this research effort. A graphical user interface (GUI) was designed for the user's convenience in order to enter the required input parameters for the specific requirements of each simulation programs. The idealized noise free spectra for the planar detector and for the small pixel geometry detector were successfully obtained by applying Monte Carlo techniques.

Object Kinetic Monte Carlo Simulations of Radiation Damage In Bulk Tungsten

NASA Astrophysics Data System (ADS)

Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard; Roche, Kenneth; Kurtz, Richard; Wirth, Brian

2015-11-01

Results are presented for the evolution of radiation damage in bulk tungsten investigated using the object KMC simulation tool, KSOME, as a function of dose, dose rate and primary knock-on atom (PKA) energies in the range of 10 to 100 keV, at temperatures of 300, 1025 and 2050 K. At 300 K, the number density of vacancies changes minimally with dose rate while the number density of vacancy clusters slightly decreases with dose rate indicating that larger clusters are formed at higher dose rates. Although the average vacancy cluster size increases slightly, the vast majority exists as mono-vacancies. At 1025 K void lattice formation was observed at all dose rates for cascades below 60 keV and at lower dose rates for higher PKA energies. After the appearance of initial features of the void lattice, vacancy cluster density increased minimally while the average vacancy cluster size increases rapidly with dose. At 2050 K, no accumulation of defects was observed over a broad range of dose rates for all PKA energies studied in this work. Further comparisons of results of irradiation simulations at various dose rates and PKA spectra, representative of the High Flux Isotope Reactor and future fusion relevant irradiation facilities will be discussed. The U.S. Department of Energy, Office of Fusion Energy Sciences (FES) and Office of Advanced Scientific Computing Research (ASCR) has supported this study through the SciDAC-3 program.

Maier-Saupe model of polymer nematics: Comparing free energies calculated with Self Consistent Field theory and Monte Carlo simulations.

PubMed

Greco, Cristina; Jiang, Ying; Chen, Jeff Z Y; Kremer, Kurt; Daoulas, Kostas Ch

2016-11-14

Self Consistent Field (SCF) theory serves as an efficient tool for studying mesoscale structure and thermodynamics of polymeric liquid crystals (LC). We investigate how some of the intrinsic approximations of SCF affect the description of the thermodynamics of polymeric LC, using a coarse-grained model. Polymer nematics are represented as discrete worm-like chains (WLC) where non-bonded interactions are defined combining an isotropic repulsive and an anisotropic attractive Maier-Saupe (MS) potential. The range of the potentials, σ, controls the strength of correlations due to non-bonded interactions. Increasing σ (which can be seen as an increase of coarse-graining) while preserving the integrated strength of the potentials reduces correlations. The model is studied with particle-based Monte Carlo (MC) simulations and SCF theory which uses partial enumeration to describe discrete WLC. In MC simulations the Helmholtz free energy is calculated as a function of strength of MS interactions to obtain reference thermodynamic data. To calculate the free energy of the nematic branch with respect to the disordered melt, we employ a special thermodynamic integration (TI) scheme invoking an external field to bypass the first-order isotropic-nematic transition. Methodological aspects which have not been discussed in earlier implementations of the TI to LC are considered. Special attention is given to the rotational Goldstone mode. The free-energy landscape in MC and SCF is directly compared. For moderate σ the differences highlight the importance of local non-bonded orientation correlations between segments, which SCF neglects. Simple renormalization of parameters in SCF cannot compensate the missing correlations. Increasing σ reduces correlations and SCF reproduces well the free energy in MC simulations.

Monte-Carlo study of the influence of backscattered electrons on the transmission of a mini-orange β spectrometer

NASA Astrophysics Data System (ADS)

Detistov, Pavel; Balabanski, Dimiter L.

2015-04-01

This work work is a part of the performance investigation of the recently constructed Mini-Orange beta spectrometer. The spectrometer has eight different configurations using three different magnet shapes and combination of three, four, and six magnet pieces allowing detection of electrons in wide kinetic energy range. The performance of the device is studied using the GEANT4 simulation tool. Evaluation of the device's basic parameters has been made, paying special attention to the backscattering, for which a study of the dependence of this process on the energy and the angle is made.

Testing hadronic interaction models using a highly granular silicon-tungsten calorimeter

NASA Astrophysics Data System (ADS)

Bilki, B.; Repond, J.; Schlereth, J.; Xia, L.; Deng, Z.; Li, Y.; Wang, Y.; Yue, Q.; Yang, Z.; Eigen, G.; Mikami, Y.; Price, T.; Watson, N. K.; Thomson, M. A.; Ward, D. R.; Benchekroun, D.; Hoummada, A.; Khoulaki, Y.; Cârloganu, C.; Chang, S.; Khan, A.; Kim, D. H.; Kong, D. J.; Oh, Y. D.; Blazey, G. C.; Dyshkant, A.; Francis, K.; Lima, J. G. R.; Salcido, P.; Zutshi, V.; Boisvert, V.; Green, B.; Misiejuk, A.; Salvatore, F.; Kawagoe, K.; Miyazaki, Y.; Sudo, Y.; Suehara, T.; Tomita, T.; Ueno, H.; Yoshioka, T.; Apostolakis, J.; Folger, G.; Ivantchenko, V.; Ribon, A.; Uzhinskiy, V.; Cauwenbergh, S.; Tytgat, M.; Zaganidis, N.; Hostachy, J.-Y.; Morin, L.; Gadow, K.; Göttlicher, P.; Günter, C.; Krüger, K.; Lutz, B.; Reinecke, M.; Sefkow, F.; Feege, N.; Garutti, E.; Laurien, S.; Lu, S.; Marchesini, I.; Matysek, M.; Ramilli, M.; Kaplan, A.; Norbeck, E.; Northacker, D.; Onel, Y.; Kim, E. J.; van Doren, B.; Wilson, G. W.; Wing, M.; Bobchenko, B.; Chadeeva, M.; Chistov, R.; Danilov, M.; Drutskoy, A.; Epifantsev, A.; Markin, O.; Mizuk, R.; Novikov, E.; Popov, V.; Rusinov, V.; Tarkovsky, E.; Besson, D.; Popova, E.; Gabriel, M.; Kiesling, C.; Simon, F.; Soldner, C.; Szalay, M.; Tesar, M.; Weuste, L.; Amjad, M. S.; Bonis, J.; Callier, S.; Conforti di Lorenzo, S.; Cornebise, P.; Doublet, Ph.; Dulucq, F.; Faucci-Giannelli, M.; Fleury, J.; Frisson, T.; Kégl, B.; van der Kolk, N.; Li, H.; Martin-Chassard, G.; Richard, F.; de La Taille, Ch.; Pöschl, R.; Raux, L.; Rouëné, J.; Seguin-Moreau, N.; Anduze, M.; Balagura, V.; Becheva, E.; Boudry, V.; Brient, J.-C.; Cornat, R.; Frotin, M.; Gastaldi, F.; Magniette, F.; Matthieu, A.; Mora de Freitas, P.; Videau, H.; Augustin, J.-E.; David, J.; Ghislain, P.; Lacour, D.; Lavergne, L.; Zacek, J.; Cvach, J.; Gallus, P.; Havranek, M.; Janata, M.; Kvasnicka, J.; Lednicky, D.; Marcisovsky, M.; Polak, I.; Popule, J.; Tomasek, L.; Tomasek, M.; Ruzicka, P.; Sicho, P.; Smolik, J.; Vrba, V.; Zalesak, J.; Jeans, D.; Götze, M.; Calice Collaboration

2015-09-01

A detailed study of hadronic interactions is presented using data recorded with the highly granular CALICE silicon-tungsten electromagnetic calorimeter. Approximately 350,000 selected π- events at energies between 2 and 10 GeV have been studied. The predictions of several physics models available within the GEANT4 simulation tool kit are compared to this data. A reasonable overall description of the data is observed; the Monte Carlo predictions are within 20% of the data, and for many observables much closer. The largest quantitative discrepancies are found in the longitudinal and transverse distributions of reconstructed energy.

MO-DE-BRA-02: SIMAC: A Simulation Tool for Teaching Linear Accelerator Physics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carlone, M; Harnett, N; Department of Radiation Oncology, University of Toronto, Toronto, Ontario

Purpose: The first goal of this work is to develop software that can simulate the physics of linear accelerators (linac). The second goal is to show that this simulation tool is effective in teaching linac physics to medical physicists and linac service engineers. Methods: Linacs were modeled using analytical expressions that can correctly describe the physical response of a linac to parameter changes in real time. These expressions were programmed with a graphical user interface in order to produce an environment similar to that of linac service mode. The software, “SIMAC”, has been used as a learning aid in amore » professional development course 3 times (2014 – 2016) as well as in a physics graduate program. Exercises were developed to supplement the didactic components of the courses consisting of activites designed to reinforce the concepts of beam loading; the effect of steering coil currents on beam symmetry; and the relationship between beam energy and flatness. Results: SIMAC was used to teach 35 professionals (medical physicists; regulators; service engineers; 1 week course) as well as 20 graduate students (1 month project). In the student evaluations, 85% of the students rated the effectiveness of SIMAC as very good or outstanding, and 70% rated the software as the most effective part of the courses. Exercise results were collected showing that 100% of the students were able to use the software correctly. In exercises involving gross changes to linac operating points (i.e. energy changes) the majority of students were able to correctly perform these beam adjustments. Conclusion: Software simulation(SIMAC), can be used to effectively teach linac physics. In short courses, students were able to correctly make gross parameter adjustments that typically require much longer training times using conventional training methods.« less

Development of an interpretive simulation tool for the proton radiography technique

DOE Office of Scientific and Technical Information (OSTI.GOV)

Levy, M. C., E-mail: levymc@stanford.edu; Lawrence Livermore National Laboratory, Livermore, California 94551; Ryutov, D. D.

2015-03-15

Proton radiography is a useful diagnostic of high energy density (HED) plasmas under active theoretical and experimental development. In this paper, we describe a new simulation tool that interacts realistic laser-driven point-like proton sources with three dimensional electromagnetic fields of arbitrary strength and structure and synthesizes the associated high resolution proton radiograph. The present tool’s numerical approach captures all relevant physics effects, including effects related to the formation of caustics. Electromagnetic fields can be imported from particle-in-cell or hydrodynamic codes in a streamlined fashion, and a library of electromagnetic field “primitives” is also provided. This latter capability allows users tomore » add a primitive, modify the field strength, rotate a primitive, and so on, while quickly generating a high resolution radiograph at each step. In this way, our tool enables the user to deconstruct features in a radiograph and interpret them in connection to specific underlying electromagnetic field elements. We show an example application of the tool in connection to experimental observations of the Weibel instability in counterstreaming plasmas, using ∼10{sup 8} particles generated from a realistic laser-driven point-like proton source, imaging fields which cover volumes of ∼10 mm{sup 3}. Insights derived from this application show that the tool can support understanding of HED plasmas.« less

Energy demand and thermal comfort of HVAC systems with thermally activated building systems as a function of user profile

NASA Astrophysics Data System (ADS)

Pałaszyńska, Katarzyna; Bandurski, Karol; Porowski, Mieczysław

2017-11-01

Thermally Activated Building Systems (TABS) are a way to use building structure as a thermal energy storage. As a result, renewable energy sources may be used more efficiently. The paper presents numerical analysis of a HVAC system with TABS energy demand and indoor thermal comfort of a representative room in a non-residential building (governmental, commercial, educational). The purpose of analysis is to investigate the influence of a user profile on system performance. The time span of the analysis is one year - a typical meteorological year. The model was prepared using a generally accepted simulation tool - TRNSYS 17. The results help to better understand the interaction of a user profile with TABS. Therefore they are important for the development of optimal control algorithms for energy efficient buildings equipped with such systems.

Experiences Integrating Transmission and Distribution Simulations for DERs with the Integrated Grid Modeling System (IGMS)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Palmintier, Bryan; Hale, Elaine; Hodge, Bri-Mathias

2016-08-11

This paper discusses the development of, approaches for, experiences with, and some results from a large-scale, high-performance-computer-based (HPC-based) co-simulation of electric power transmission and distribution systems using the Integrated Grid Modeling System (IGMS). IGMS was developed at the National Renewable Energy Laboratory (NREL) as a novel Independent System Operator (ISO)-to-appliance scale electric power system modeling platform that combines off-the-shelf tools to simultaneously model 100s to 1000s of distribution systems in co-simulation with detailed ISO markets, transmission power flows, and AGC-level reserve deployment. Lessons learned from the co-simulation architecture development are shared, along with a case study that explores the reactivemore » power impacts of PV inverter voltage support on the bulk power system.« less

External shading devices for energy efficient building

NASA Astrophysics Data System (ADS)

Shahdan, M. S.; Ahmad, S. S.; Hussin, M. A.

2018-02-01

External shading devices on a building façade is an important passive design strategy as they reduce solar radiation. Although studies have proven the benefits of external shading devices, many are designed solely for aesthetic purposes without fully considering its high potential to reduce solar radiation and glare. Furthermore, explorations into shading devices by the design team are mostly left too late in the design development phases. Hence, the paper looks into the effectiveness of external shading devices on a building towards more energy efficient building. The study aims to analyse the effects of various configurations of external shading devices towards the energy consumption of a case study building based on computer simulations. This study uses Building Information Modelling (BIM) through Autodesk Revit software as simulation tool. The constant variables for the simulation are the orientation of the building, types of glazing used by the building and the internal loads of the building. Whereas, the manipulated variable is the types of shading device used. The data were sorted according to the categories and translated into a chart. Analysis of the findings indicate that shading devices with different configurations show significant results in the energy consumption and the best configuration is the egg-crate shading devices. The study recommends that the consideration for shading device as a passive design strategy needs to be developed at the early stage of the building design.

Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.

PubMed

Bryce, Richard A

2011-04-01

The ability to accurately predict the interaction of a ligand with its receptor is a key limitation in computer-aided drug design approaches such as virtual screening and de novo design. In this article, we examine current strategies for a physics-based approach to scoring of protein-ligand affinity, as well as outlining recent developments in force fields and quantum chemical techniques. We also consider advances in the development and application of simulation-based free energy methods to study protein-ligand interactions. Fuelled by recent advances in computational algorithms and hardware, there is the opportunity for increased integration of physics-based scoring approaches at earlier stages in computationally guided drug discovery. Specifically, we envisage increased use of implicit solvent models and simulation-based scoring methods as tools for computing the affinities of large virtual ligand libraries. Approaches based on end point simulations and reference potentials allow the application of more advanced potential energy functions to prediction of protein-ligand binding affinities. Comprehensive evaluation of polarizable force fields and quantum mechanical (QM)/molecular mechanical and QM methods in scoring of protein-ligand interactions is required, particularly in their ability to address challenging targets such as metalloproteins and other proteins that make highly polar interactions. Finally, we anticipate increasingly quantitative free energy perturbation and thermodynamic integration methods that are practical for optimization of hits obtained from screened ligand libraries.

Monte Carlo parametric studies of neutron interrogation with the Associated Particle Technique for cargo container inspections

NASA Astrophysics Data System (ADS)

Deyglun, Clément; Carasco, Cédric; Pérot, Bertrand

2014-06-01

The detection of Special Nuclear Materials (SNM) by neutron interrogation is extensively studied by Monte Carlo simulation at the Nuclear Measurement Laboratory of CEA Cadarache (French Alternative Energies and Atomic Energy Commission). The active inspection system is based on the Associated Particle Technique (APT). Fissions induced by tagged neutrons (i.e. correlated to an alpha particle in the DT neutron generator) in SNM produce high multiplicity coincidences which are detected with fast plastic scintillators. At least three particles are detected in a short time window following the alpha detection, whereas nonnuclear materials mainly produce single events, or pairs due to (n,2n) and (n,n'γ) reactions. To study the performances of an industrial cargo container inspection system, Monte Carlo simulations are performed with the MCNP-PoliMi transport code, which records for each neutron history the relevant information: reaction types, position and time of interactions, energy deposits, secondary particles, etc. The output files are post-processed with a specific tool developed with ROOT data analysis software. Particles not correlated with an alpha particle (random background), counting statistics, and time-energy resolutions of the data acquisition system are taken into account in the numerical model. Various matrix compositions, suspicious items, SNM shielding and positions inside the container, are simulated to assess the performances and limitations of an industrial system.

SU-G-BRC-10: Feasibility of a Web-Based Monte Carlo Simulation Tool for Dynamic Electron Arc Radiotherapy (DEAR)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rodrigues, A; Wu, Q; Sawkey, D

Purpose: DEAR is a radiation therapy technique utilizing synchronized motion of gantry and couch during delivery to optimize dose distribution homogeneity and penumbra for treatment of superficial disease. Dose calculation for DEAR is not yet supported by commercial TPSs. The purpose of this study is to demonstrate the feasibility of using a web-based Monte Carlo (MC) simulation tool (VirtuaLinac) to calculate dose distributions for a DEAR delivery. Methods: MC simulations were run through VirtuaLinac, which is based on the GEANT4 platform. VirtuaLinac utilizes detailed linac head geometry and material models, validated phase space files, and a voxelized phantom. The inputmore » was expanded to include an XML file for simulation of varying mechanical axes as a function of MU. A DEAR XML plan was generated and used in the MC simulation and delivered on a TrueBeam in Developer Mode. Radiographic film wrapped on a cylindrical phantom (12.5 cm radius) measured dose at a depth of 1.5 cm and compared to the simulation results. Results: A DEAR plan was simulated using an energy of 6 MeV and a 3×10 cm{sup 2} cut-out in a 15×15 cm{sup 2} applicator for a delivery of a 90° arc. The resulting data were found to provide qualitative and quantitative evidence that the simulation platform could be used as the basis for DEAR dose calculations. The resulting unwrapped 2D dose distributions agreed well in the cross-plane direction along the arc, with field sizes of 18.4 and 18.2 cm and penumbrae of 1.9 and 2.0 cm for measurements and simulations, respectively. Conclusion: Preliminary feasibility of a DEAR delivery using a web-based MC simulation platform has been demonstrated. This tool will benefit treatment planning for DEAR as a benchmark for developing other model based algorithms, allowing efficient optimization of trajectories, and quality assurance of plans without the need for extensive measurements.« less

The Distributed Geothermal Market Demand Model (dGeo): Documentation

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCabe, Kevin; Mooney, Meghan E; Sigrin, Benjamin O

The National Renewable Energy Laboratory (NREL) developed the Distributed Geothermal Market Demand Model (dGeo) as a tool to explore the potential role of geothermal distributed energy resources (DERs) in meeting thermal energy demands in the United States. The dGeo model simulates the potential for deployment of geothermal DERs in the residential and commercial sectors of the continental United States for two specific technologies: ground-source heat pumps (GHP) and geothermal direct use (DU) for district heating. To quantify the opportunity space for these technologies, dGeo leverages a highly resolved geospatial database and robust bottom-up, agent-based modeling framework. This design is consistentmore » with others in the family of Distributed Generation Market Demand models (dGen; Sigrin et al. 2016), including the Distributed Solar Market Demand (dSolar) and Distributed Wind Market Demand (dWind) models. dGeo is intended to serve as a long-term scenario-modeling tool. It has the capability to simulate the technical potential, economic potential, market potential, and technology deployment of GHP and DU through the year 2050 under a variety of user-defined input scenarios. Through these capabilities, dGeo can provide substantial analytical value to various stakeholders interested in exploring the effects of various techno-economic, macroeconomic, financial, and policy factors related to the opportunity for GHP and DU in the United States. This report documents the dGeo modeling design, methodology, assumptions, and capabilities.« less

An Energy Aware Adaptive Sampling Algorithm for Energy Harvesting WSN with Energy Hungry Sensors

PubMed Central

Srbinovski, Bruno; Magno, Michele; Edwards-Murphy, Fiona; Pakrashi, Vikram; Popovici, Emanuel

2016-01-01

Wireless sensor nodes have a limited power budget, though they are often expected to be functional in the field once deployed for extended periods of time. Therefore, minimization of energy consumption and energy harvesting technology in Wireless Sensor Networks (WSN) are key tools for maximizing network lifetime, and achieving self-sustainability. This paper proposes an energy aware Adaptive Sampling Algorithm (ASA) for WSN with power hungry sensors and harvesting capabilities, an energy management technique that can be implemented on any WSN platform with enough processing power to execute the proposed algorithm. An existing state-of-the-art ASA developed for wireless sensor networks with power hungry sensors is optimized and enhanced to adapt the sampling frequency according to the available energy of the node. The proposed algorithm is evaluated using two in-field testbeds that are supplied by two different energy harvesting sources (solar and wind). Simulation and comparison between the state-of-the-art ASA and the proposed energy aware ASA (EASA) in terms of energy durability are carried out using in-field measured harvested energy (using both wind and solar sources) and power hungry sensors (ultrasonic wind sensor and gas sensors). The simulation results demonstrate that using ASA in combination with an energy aware function on the nodes can drastically increase the lifetime of a WSN node and enable self-sustainability. In fact, the proposed EASA in conjunction with energy harvesting capability can lead towards perpetual WSN operation and significantly outperform the state-of-the-art ASA. PMID:27043559

An energy-efficient data gathering protocol in large wireless sensor network

NASA Astrophysics Data System (ADS)

Wang, Yamin; Zhang, Ruihua; Tao, Shizhong

2006-11-01

Wireless sensor network consisting of a large number of small sensors with low-power transceiver can be an effective tool for gathering data in a variety of environment. The collected data must be transmitted to the base station for further processing. Since a network consists of sensors with limited battery energy, the method for data gathering and routing must be energy efficient in order to prolong the lifetime of the network. In this paper, we presented an energy-efficient data gathering protocol in wireless sensor network. The new protocol used data fusion technology clusters nodes into groups and builds a chain among the cluster heads according to a hybrid of the residual energy and distance to the base station. Results in stochastic geometry are used to derive the optimum parameter of our algorithm that minimizes the total energy spent in the network. Simulation results show performance superiority of the new protocol.

eSBMTools 1.0: enhanced native structure-based modeling tools.

PubMed

Lutz, Benjamin; Sinner, Claude; Heuermann, Geertje; Verma, Abhinav; Schug, Alexander

2013-11-01

Molecular dynamics simulations provide detailed insights into the structure and function of biomolecular systems. Thus, they complement experimental measurements by giving access to experimentally inaccessible regimes. Among the different molecular dynamics techniques, native structure-based models (SBMs) are based on energy landscape theory and the principle of minimal frustration. Typically used in protein and RNA folding simulations, they coarse-grain the biomolecular system and/or simplify the Hamiltonian resulting in modest computational requirements while achieving high agreement with experimental data. eSBMTools streamlines running and evaluating SBM in a comprehensive package and offers high flexibility in adding experimental- or bioinformatics-derived restraints. We present a software package that allows setting up, modifying and evaluating SBM for both RNA and proteins. The implemented workflows include predicting protein complexes based on bioinformatics-derived inter-protein contact information, a standardized setup of protein folding simulations based on the common PDB format, calculating reaction coordinates and evaluating the simulation by free-energy calculations with weighted histogram analysis method or by phi-values. The modules interface with the molecular dynamics simulation program GROMACS. The package is open source and written in architecture-independent Python2. http://sourceforge.net/projects/esbmtools/. alexander.schug@kit.edu. Supplementary data are available at Bioinformatics online.

Application of a BOSS – Gaussian Interface for QM/MM Simulations of Henry and Methyl Transfer Reactions

PubMed Central

Vilseck, Jonah Z.; Kostal, Jakub; Tirado-Rives, Julian; Jorgensen, William L.

2015-01-01

Hybrid quantum mechanics and molecular mechanics (QM/MM) computer simulations have become an indispensable tool for studying chemical and biological phenomena for systems too large to treat with quantum mechanics alone. For several decades, semi-empirical QM methods have been used in QM/MM simulations. However, with increased computational resources, the introduction of ab initio and density function methods into on-the-fly QM/MM simulations is being increasingly preferred. This adaptation can be accomplished with a program interface that tethers independent QM and MM software packages. This report introduces such an interface for the BOSS and Gaussian programs, featuring modification of BOSS to request QM energies and partial atomic charges from Gaussian. A customizable C-shell linker script facilitates the inter-program communication. The BOSS–Gaussian interface also provides convenient access to Charge Model 5 (CM5) partial atomic charges for multiple purposes including QM/MM studies of reactions. In this report, the BOSS–Gaussian interface is applied to a nitroaldol (Henry) reaction and two methyl transfer reactions in aqueous solution. Improved agreement with experiment is found by determining free-energy surfaces with MP2/CM5 QM/MM simulations than previously reported investigations employing semiempirical methods. PMID:26311531

Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions.

PubMed

Vilseck, Jonah Z; Kostal, Jakub; Tirado-Rives, Julian; Jorgensen, William L

2015-10-15

Hybrid quantum mechanics and molecular mechanics (QM/MM) computer simulations have become an indispensable tool for studying chemical and biological phenomena for systems too large to treat with QM alone. For several decades, semiempirical QM methods have been used in QM/MM simulations. However, with increased computational resources, the introduction of ab initio and density function methods into on-the-fly QM/MM simulations is being increasingly preferred. This adaptation can be accomplished with a program interface that tethers independent QM and MM software packages. This report introduces such an interface for the BOSS and Gaussian programs, featuring modification of BOSS to request QM energies and partial atomic charges from Gaussian. A customizable C-shell linker script facilitates the interprogram communication. The BOSS-Gaussian interface also provides convenient access to Charge Model 5 (CM5) partial atomic charges for multiple purposes including QM/MM studies of reactions. In this report, the BOSS-Gaussian interface is applied to a nitroaldol (Henry) reaction and two methyl transfer reactions in aqueous solution. Improved agreement with experiment is found by determining free-energy surfaces with MP2/CM5 QM/MM simulations than previously reported investigations using semiempirical methods. © 2015 Wiley Periodicals, Inc.