energy simulation methods: Topics by WorldWideScience.org

Sample records for energy simulation methods

A novel method for energy harvesting simulation based on scenario generation

Science.gov (United States)

Wang, Zhe; Li, Taoshen; Xiao, Nan; Ye, Jin; Wu, Min

2018-06-01

Energy harvesting network (EHN) is a new form of computer networks. It converts ambient energy into usable electric energy and supply the electrical energy as a primary or secondary power source to the communication devices. However, most of the EHN uses the analytical probability distribution function to describe the energy harvesting process, which cannot accurately identify the actual situation for the lack of authenticity. We propose an EHN simulation method based on scenario generation in this paper. Firstly, instead of setting a probability distribution in advance, it uses optimal scenario reduction technology to generate representative scenarios in single period based on the historical data of the harvested energy. Secondly, it uses homogeneous simulated annealing algorithm to generate optimal daily energy harvesting scenario sequences to get a more accurate simulation of the random characteristics of the energy harvesting network. Then taking the actual wind power data as an example, the accuracy and stability of the method are verified by comparing with the real data. Finally, we cite an instance to optimize the network throughput, which indicate the feasibility and effectiveness of the method we proposed from the optimal solution and data analysis in energy harvesting simulation.
Simulation model of stratified thermal energy storage tank using finite difference method

Science.gov (United States)

Waluyo, Joko

2016-06-01

Stratified TES tank is normally used in the cogeneration plant. The stratified TES tanks are simple, low cost, and equal or superior in thermal performance. The advantage of TES tank is that it enables shifting of energy usage from off-peak demand for on-peak demand requirement. To increase energy utilization in a stratified TES tank, it is required to build a simulation model which capable to simulate the charging phenomenon in the stratified TES tank precisely. This paper is aimed to develop a novel model in addressing the aforementioned problem. The model incorporated chiller into the charging of stratified TES tank system in a closed system. The model was developed in one-dimensional type involve with heat transfer aspect. The model covers the main factors affect to degradation of temperature distribution namely conduction through the tank wall, conduction between cool and warm water, mixing effect on the initial flow of the charging as well as heat loss to surrounding. The simulation model is developed based on finite difference method utilizing buffer concept theory and solved in explicit method. Validation of the simulation model is carried out using observed data obtained from operating stratified TES tank in cogeneration plant. The temperature distribution of the model capable of representing S-curve pattern as well as simulating decreased charging temperature after reaching full condition. The coefficient of determination values between the observed data and model obtained higher than 0.88. Meaning that the model has capability in simulating the charging phenomenon in the stratified TES tank. The model is not only capable of generating temperature distribution but also can be enhanced for representing transient condition during the charging of stratified TES tank. This successful model can be addressed for solving the limitation temperature occurs in charging of the stratified TES tank with the absorption chiller. Further, the stratified TES tank can be
Combining finite element and finite difference methods for isotropic elastic wave simulations in an energy-conserving manner

KAUST Repository

Gao, Longfei

2018-02-22

We consider numerical simulation of the isotropic elastic wave equations arising from seismic applications with non-trivial land topography. The more flexible finite element method is applied to the shallow region of the simulation domain to account for the topography, and combined with the more efficient finite difference method that is applied to the deep region of the simulation domain. We demonstrate that these two discretization methods, albeit starting from different formulations of the elastic wave equation, can be joined together smoothly via weakly imposed interface conditions. Discrete energy analysis is employed to derive the proper interface treatment, leading to an overall discretization that is energy-conserving. Numerical examples are presented to demonstrate the efficacy of the proposed interface treatment.
Combining finite element and finite difference methods for isotropic elastic wave simulations in an energy-conserving manner

KAUST Repository

Gao, Longfei; Keyes, David E.

2018-01-01

We consider numerical simulation of the isotropic elastic wave equations arising from seismic applications with non-trivial land topography. The more flexible finite element method is applied to the shallow region of the simulation domain to account for the topography, and combined with the more efficient finite difference method that is applied to the deep region of the simulation domain. We demonstrate that these two discretization methods, albeit starting from different formulations of the elastic wave equation, can be joined together smoothly via weakly imposed interface conditions. Discrete energy analysis is employed to derive the proper interface treatment, leading to an overall discretization that is energy-conserving. Numerical examples are presented to demonstrate the efficacy of the proposed interface treatment.
A novel energy conversion based method for velocity correction in molecular dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Jin, Hanhui [School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027 (China); Collaborative Innovation Center of Advanced Aero-Engine, Hangzhou 310027 (China); Liu, Ningning [School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027 (China); Ku, Xiaoke, E-mail: xiaokeku@zju.edu.cn [School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027 (China); Fan, Jianren [State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027 (China)

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

International Nuclear Information System (INIS)

Jin, Hanhui; Liu, Ningning; Ku, Xiaoke; Fan, Jianren

2017-01-01

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, the 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.
Uncertainty Quantification in Alchemical Free Energy Methods.

Science.gov (United States)

Bhati, Agastya P; Wan, Shunzhou; Hu, Yuan; Sherborne, Brad; Coveney, Peter V

2018-05-02

Alchemical free energy methods have gained much importance recently from several reports of improved ligand-protein binding affinity predictions based on their implementation using molecular dynamics simulations. A large number of variants of such methods implementing different accelerated sampling techniques and free energy estimators are available, each claimed to be better than the others in its own way. However, the key features of reproducibility and quantification of associated uncertainties in such methods have barely been discussed. Here, we apply a systematic protocol for uncertainty quantification to a number of popular alchemical free energy methods, covering both absolute and relative free energy predictions. We show that a reliable measure of error estimation is provided by ensemble simulation-an ensemble of independent MD simulations-which applies irrespective of the free energy method. The need to use ensemble methods is fundamental and holds regardless of the duration of time of the molecular dynamics simulations performed.
Constraint methods that accelerate free-energy simulations of biomolecules.

Science.gov (United States)

Perez, Alberto; MacCallum, Justin L; Coutsias, Evangelos A; Dill, Ken A

2015-12-28

Atomistic molecular dynamics simulations of biomolecules are critical for generating narratives about biological mechanisms. The power of atomistic simulations is that these are physics-based methods that satisfy Boltzmann's law, so they can be used to compute populations, dynamics, and mechanisms. But physical simulations are computationally intensive and do not scale well to the sizes of many important biomolecules. One way to speed up physical simulations is by coarse-graining the potential function. Another way is to harness structural knowledge, often by imposing spring-like restraints. But harnessing external knowledge in physical simulations is problematic because knowledge, data, or hunches have errors, noise, and combinatoric uncertainties. Here, we review recent principled methods for imposing restraints to speed up physics-based molecular simulations that promise to scale to larger biomolecules and motions.
Basic study on a lower-energy defibrillation method using computer simulation and cultured myocardial cell models.

Science.gov (United States)

Yaguchi, A; Nagase, K; Ishikawa, M; Iwasaka, T; Odagaki, M; Hosaka, H

2006-01-01

Computer simulation and myocardial cell models were used to evaluate a low-energy defibrillation technique. A generated spiral wave, considered to be a mechanism of fibrillation, and fibrillation were investigated using two myocardial sheet models: a two-dimensional computer simulation model and a two-dimensional experimental model. A new defibrillation technique that has few side effects, which are induced by the current passing into the patient's body, on cardiac muscle is desired. The purpose of the present study is to conduct a basic investigation into an efficient defibrillation method. In order to evaluate the defibrillation method, the propagation of excitation in the myocardial sheet is measured during the normal state and during fibrillation, respectively. The advantages of the low-energy defibrillation technique are then discussed based on the stimulation timing.
Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes

Science.gov (United States)

2015-01-01

The reliability of free energy simulations (FES) is limited by two factors: (a) the need for correct sampling and (b) the accuracy of the computational method employed. Classical methods (e.g., force fields) are typically used for FES and present a myriad of challenges, with parametrization being a principle one. On the other hand, parameter-free quantum mechanical (QM) methods tend to be too computationally expensive for adequate sampling. One widely used approach is a combination of methods, where the free energy difference between the two end states is computed by, e.g., molecular mechanics (MM), and the end states are corrected by more accurate methods, such as QM or hybrid QM/MM techniques. Here we report two new approaches that significantly improve the aforementioned scheme; with a focus on how to compute corrections between, e.g., the MM and the more accurate QM calculations. First, a molecular dynamics trajectory that properly samples relevant conformational degrees of freedom is generated. Next, potential energies of each trajectory frame are generated with a QM or QM/MM Hamiltonian. Free energy differences are then calculated based on the QM or QM/MM energies using either a non-Boltzmann Bennett approach (QM-NBB) or non-Boltzmann free energy perturbation (NB-FEP). Both approaches are applied to calculate relative and absolute solvation free energies in explicit and implicit solvent environments. Solvation free energy differences (relative and absolute) between ethane and methanol in explicit solvent are used as the initial test case for QM-NBB. Next, implicit solvent methods are employed in conjunction with both QM-NBB and NB-FEP to compute absolute solvation free energies for 21 compounds. These compounds range from small molecules such as ethane and methanol to fairly large, flexible solutes, such as triacetyl glycerol. Several technical aspects were investigated. Ultimately some best practices are suggested for improving methods that seek to connect
Fast Learning for Immersive Engagement in Energy Simulations

Energy Technology Data Exchange (ETDEWEB)

Bush, Brian W [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Bugbee, Bruce [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Gruchalla, Kenny M [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Krishnan, Venkat K [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Potter, Kristin C [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

2018-04-25

The fast computation which is critical for immersive engagement with and learning from energy simulations would be furthered by developing a general method for creating rapidly computed simplified versions of NREL's computation-intensive energy simulations. Created using machine learning techniques, these 'reduced form' simulations can provide statistically sound estimates of the results of the full simulations at a fraction of the computational cost with response times - typically less than one minute of wall-clock time - suitable for real-time human-in-the-loop design and analysis. Additionally, uncertainty quantification techniques can document the accuracy of the approximate models and their domain of validity. Approximation methods are applicable to a wide range of computational models, including supply-chain models, electric power grid simulations, and building models. These reduced-form representations cannot replace or re-implement existing simulations, but instead supplement them by enabling rapid scenario design and quality assurance for large sets of simulations. We present an overview of the framework and methods we have implemented for developing these reduced-form representations.
Molecular Simulation of the Phase Diagram of Methane Hydrate: Free Energy Calculations, Direct Coexistence Method, and Hyperparallel Tempering.

Science.gov (United States)

Jin, Dongliang; Coasne, Benoit

2017-10-24

Different molecular simulation strategies are used to assess the stability of methane hydrate under various temperature and pressure conditions. First, using two water molecular models, free energy calculations consisting of the Einstein molecule approach in combination with semigrand Monte Carlo simulations are used to determine the pressure-temperature phase diagram of methane hydrate. With these calculations, we also estimate the chemical potentials of water and methane and methane occupancy at coexistence. Second, we also consider two other advanced molecular simulation techniques that allow probing the phase diagram of methane hydrate: the direct coexistence method in the Grand Canonical ensemble and the hyperparallel tempering Monte Carlo method. These two direct techniques are found to provide stability conditions that are consistent with the pressure-temperature phase diagram obtained using rigorous free energy calculations. The phase diagram obtained in this work, which is found to be consistent with previous simulation studies, is close to its experimental counterpart provided the TIP4P/Ice model is used to describe the water molecule.
Development of a group contribution method for estimating free energy of peptides in a dodecane-water system via molecular dynamic simulations.

Science.gov (United States)

Mora Osorio, Camilo Andrés; González Barrios, Andrés Fernando

2016-12-07

Calculation of the Gibbs free energy changes of biological molecules at the oil-water interface is commonly performed with Molecular Dynamics simulations (MD). It is a process that could be performed repeatedly in order to find some molecules of high stability in this medium. Here, an alternative method of calculation has been proposed: a group contribution method (GCM) for peptides based on MD of the twenty classic amino acids to obtain free energy change during the insertion of any peptide chain in water-dodecane interfaces. Multiple MD of the twenty classic amino acids located at the interface of rectangular simulation boxes with a dodecane-water medium were performed. A GCM to calculate the free energy of entire peptides is then proposed. The method uses the summation of the Gibbs free energy of each amino acid adjusted in function of its presence or absence in the chain as well as its hydrophobic characteristics. Validation of the equation was performed with twenty-one peptides all simulated using MD in dodecane-water rectangular boxes in previous work, obtaining an average relative error of 16%.
Implementing Occupant Behaviour in the Simulation of Building Energy Performance and Energy Flexibility: Development of Co-Simulation Framework and Case Study

DEFF Research Database (Denmark)

Li, Rongling; Wei, Feng; Zhao, Yang

2017-01-01

Occupant behaviour has a substantial impact on the prediction of building energy performance. To capture this impact, co-simulation is considered an effective approach. It is still a new method in need of more development. In this study, a co-simulation framework is established to couple Energy......Plus with Java via Functional Mock-up Interface (FMI) using the EnergyPlusToFMU software package. This method is applied to a case study of a single occupant office with control of lighting, plug load and thermostat. Two control scenarios are studied. These are occupancy and occupant behaviour based control (OC...
Equivalent Method of Integrated Power Generation System of Wind, Photovoltaic and Energy Storage in Power Flow Calculation and Transient Simulation

Institute of Scientific and Technical Information of China (English)

2012-01-01

The integrated power generation system of wind, photovoltaic （PV） and energy storage is composed of several wind turbines, PV units and energy storage units. The detailed model of integrated generation is not suitable for the large-scale powe.r system simulation because of the model＇s complexity and long computation time. An equivalent method for power flow calculation and transient simulation of the integrated generation system is proposed based on actual projects, so as to establish the foundation of such integrated system simulation and analysis.
Dynamic modeling, simulation and control of energy generation

CERN Document Server

Vepa, Ranjan

2013-01-01

This book addresses the core issues involved in the dynamic modeling, simulation and control of a selection of energy systems such as gas turbines, wind turbines, fuel cells and batteries. The principles of modeling and control could be applied to other non-convention methods of energy generation such as solar energy and wave energy.A central feature of Dynamic Modeling, Simulation and Control of Energy Generation is that it brings together diverse topics in thermodynamics, fluid mechanics, heat transfer, electro-chemistry, electrical networks and electrical machines and focuses on their appli
Replica exchange enveloping distribution sampling (RE-EDS): A robust method to estimate multiple free-energy differences from a single simulation.

Science.gov (United States)

Sidler, Dominik; Schwaninger, Arthur; Riniker, Sereina

2016-10-21

In molecular dynamics (MD) simulations, free-energy differences are often calculated using free energy perturbation or thermodynamic integration (TI) methods. However, both techniques are only suited to calculate free-energy differences between two end states. Enveloping distribution sampling (EDS) presents an attractive alternative that allows to calculate multiple free-energy differences in a single simulation. In EDS, a reference state is simulated which "envelopes" the end states. The challenge of this methodology is the determination of optimal reference-state parameters to ensure equal sampling of all end states. Currently, the automatic determination of the reference-state parameters for multiple end states is an unsolved issue that limits the application of the methodology. To resolve this, we have generalised the replica-exchange EDS (RE-EDS) approach, introduced by Lee et al. [J. Chem. Theory Comput. 10, 2738 (2014)] for constant-pH MD simulations. By exchanging configurations between replicas with different reference-state parameters, the complexity of the parameter-choice problem can be substantially reduced. A new robust scheme to estimate the reference-state parameters from a short initial RE-EDS simulation with default parameters was developed, which allowed the calculation of 36 free-energy differences between nine small-molecule inhibitors of phenylethanolamine N-methyltransferase from a single simulation. The resulting free-energy differences were in excellent agreement with values obtained previously by TI and two-state EDS simulations.
QM/MM free energy simulations: recent progress and challenges

Science.gov (United States)

Lu, Xiya; Fang, Dong; Ito, Shingo; Okamoto, Yuko; Ovchinnikov, Victor

2016-01-01

Due to the higher computational cost relative to pure molecular mechanical (MM) simulations, hybrid quantum mechanical/molecular mechanical (QM/MM) free energy simulations particularly require a careful consideration of balancing computational cost and accuracy. Here we review several recent developments in free energy methods most relevant to QM/MM simulations and discuss several topics motivated by these developments using simple but informative examples that involve processes in water. For chemical reactions, we highlight the value of invoking enhanced sampling technique (e.g., replica-exchange) in umbrella sampling calculations and the value of including collective environmental variables (e.g., hydration level) in metadynamics simulations; we also illustrate the sensitivity of string calculations, especially free energy along the path, to various parameters in the computation. Alchemical free energy simulations with a specific thermodynamic cycle are used to probe the effect of including the first solvation shell into the QM region when computing solvation free energies. For cases where high-level QM/MM potential functions are needed, we analyze two different approaches: the QM/MM-MFEP method of Yang and co-workers and perturbative correction to low-level QM/MM free energy results. For the examples analyzed here, both approaches seem productive although care needs to be exercised when analyzing the perturbative corrections. PMID:27563170
Accelerated weight histogram method for exploring free energy landscapes

Energy Technology Data Exchange (ETDEWEB)

Lindahl, V.; Lidmar, J.; Hess, B. [Department of Theoretical Physics and Swedish e-Science Research Center, KTH Royal Institute of Technology, 10691 Stockholm (Sweden)

2014-07-28

Calculating free energies is an important and notoriously difficult task for molecular simulations. The rapid increase in computational power has made it possible to probe increasingly complex systems, yet extracting accurate free energies from these simulations remains a major challenge. Fully exploring the free energy landscape of, say, a biological macromolecule typically requires sampling large conformational changes and slow transitions. Often, the only feasible way to study such a system is to simulate it using an enhanced sampling method. The accelerated weight histogram (AWH) method is a new, efficient extended ensemble sampling technique which adaptively biases the simulation to promote exploration of the free energy landscape. The AWH method uses a probability weight histogram which allows for efficient free energy updates and results in an easy discretization procedure. A major advantage of the method is its general formulation, making it a powerful platform for developing further extensions and analyzing its relation to already existing methods. Here, we demonstrate its efficiency and general applicability by calculating the potential of mean force along a reaction coordinate for both a single dimension and multiple dimensions. We make use of a non-uniform, free energy dependent target distribution in reaction coordinate space so that computational efforts are not wasted on physically irrelevant regions. We present numerical results for molecular dynamics simulations of lithium acetate in solution and chignolin, a 10-residue long peptide that folds into a β-hairpin. We further present practical guidelines for setting up and running an AWH simulation.
Kinetic Energy from Supernova Feedback in High-resolution Galaxy Simulations

Science.gov (United States)

Simpson, Christine M.; Bryan, Greg L.; Hummels, Cameron; Ostriker, Jeremiah P.

2015-08-01

We describe a new method for adding a prescribed amount of kinetic energy to simulated gas modeled on a cartesian grid by directly altering grid cells’ mass and velocity in a distributed fashion. The method is explored in the context of supernova (SN) feedback in high-resolution (˜10 pc) hydrodynamic simulations of galaxy formation. Resolution dependence is a primary consideration in our application of the method, and simulations of isolated explosions (performed at different resolutions) motivate a resolution-dependent scaling for the injected fraction of kinetic energy that we apply in cosmological simulations of a 109 M⊙ dwarf halo. We find that in high-density media (≳50 cm-3) with coarse resolution (≳4 pc per cell), results are sensitive to the initial kinetic energy fraction due to early and rapid cooling. In our galaxy simulations, the deposition of small amounts of SN energy in kinetic form (as little as 1%) has a dramatic impact on the evolution of the system, resulting in an order-of-magnitude suppression of stellar mass. The overall behavior of the galaxy in the two highest resolution simulations we perform appears to converge. We discuss the resulting distribution of stellar metallicities, an observable sensitive to galactic wind properties, and find that while the new method demonstrates increased agreement with observed systems, significant discrepancies remain, likely due to simplistic assumptions that neglect contributions from SNe Ia and stellar winds.

BLAST: Building energy simulation in Hong Kong

Science.gov (United States)

Fong, Sai-Keung

1999-11-01

The characteristics of energy use in buildings under local weather conditions were studied and evaluated using the energy simulation program BLAST-3.0. The parameters used in the energy simulation for the study and evaluation include the architectural features, different internal building heat load settings and weather data. In this study, mathematical equations and the associated coefficients useful to the industry were established. A technology for estimating energy use in buildings under local weather conditions was developed by using the results of this study. A weather data file of Typical Meteorological Years (TMY) has been compiled for building energy studies by analyzing and evaluating the weather of Hong Kong from the year 1979 to 1988. The weather data file TMY and the example weather years 1980 and 1988 were used by BLAST-3.0 to evaluate and study the energy use in different buildings. BLAST-3.0 was compared with other building energy simulation and approximation methods: Bin method and Degree Days method. Energy use in rectangular compartments of different volumes varying from 4,000 m3 to 40,000 m3 with different aspect ratios were analyzed. The use of energy in buildings with concrete roofs was compared with those with glass roofs at indoor temperature 21°C, 23°C and 25°C. Correlation relationships among building energy, space volume, monthly mean temperature and solar radiation were derived and investigated. The effects of space volume, monthly mean temperature and solar radiation on building energy were evaluated. The coefficients of the mathematical relationships between space volume and energy use in a building were computed and found satisfactory. The calculated coefficients can be used for quick estimation of energy use in buildings under similar situations. To study energy use in buildings, the cooling load per floor area against room volume was investigated. The case of an air-conditioned single compartment with 5 m ceiling height was
Wave Energy Converter Annual Energy Production Uncertainty Using Simulations

Directory of Open Access Journals (Sweden)

Clayton E. Hiles

2016-09-01

Full Text Available Critical to evaluating the economic viability of a wave energy project is: (1 a robust estimate of the electricity production throughout the project lifetime and (2 an understanding of the uncertainty associated with said estimate. Standardization efforts have established mean annual energy production (MAEP as the metric for quantification of wave energy converter (WEC electricity production and the performance matrix approach as the appropriate method for calculation. General acceptance of a method for calculating the MAEP uncertainty has not yet been achieved. Several authors have proposed methods based on the standard engineering approach to error propagation, however, a lack of available WEC deployment data has restricted testing of these methods. In this work the magnitude and sensitivity of MAEP uncertainty is investigated. The analysis is driven by data from simulated deployments of 2 WECs of different operating principle at 4 different locations. A Monte Carlo simulation approach is proposed for calculating the variability of MAEP estimates and is used to explore the sensitivity of the calculation. The uncertainty of MAEP ranged from 2%–20% of the mean value. Of the contributing uncertainties studied, the variability in the wave climate was found responsible for most of the uncertainty in MAEP. Uncertainty in MAEP differs considerably between WEC types and between deployment locations and is sensitive to the length of the input data-sets. This implies that if a certain maximum level of uncertainty in MAEP is targeted, the minimum required lengths of the input data-sets will be different for every WEC-location combination.
Simulation-based optimization of sustainable national energy systems

International Nuclear Information System (INIS)

Batas Bjelić, Ilija; Rajaković, Nikola

2015-01-01

The goals of the EU2030 energy policy should be achieved cost-effectively by employing the optimal mix of supply and demand side technical measures, including energy efficiency, renewable energy and structural measures. In this paper, the achievement of these goals is modeled by introducing an innovative method of soft-linking of EnergyPLAN with the generic optimization program (GenOpt). This soft-link enables simulation-based optimization, guided with the chosen optimization algorithm, rather than manual adjustments of the decision vectors. In order to obtain EnergyPLAN simulations within the optimization loop of GenOpt, the decision vectors should be chosen and explained in GenOpt for scenarios created in EnergyPLAN. The result of the optimization loop is an optimal national energy master plan (as a case study, energy policy in Serbia was taken), followed with sensitivity analysis of the exogenous assumptions and with focus on the contribution of the smart electricity grid to the achievement of EU2030 goals. It is shown that the increase in the policy-induced total costs of less than 3% is not significant. This general method could be further improved and used worldwide in the optimal planning of sustainable national energy systems. - Highlights: • Innovative method of soft-linking of EnergyPLAN with GenOpt has been introduced. • Optimal national energy master plan has been developed (the case study for Serbia). • Sensitivity analysis on the exogenous world energy and emission price development outlook. • Focus on the contribution of smart energy systems to the EU2030 goals. • Innovative soft-linking methodology could be further improved and used worldwide.
A closed-loop energy price controlling method for real-time energy balancing in a smart grid energy market

International Nuclear Information System (INIS)

Alagoz, B. Baykant; Kaygusuz, Asim; Akcin, Murat; Alagoz, Serkan

2013-01-01

Future smart grids will require a flexible, observable, and controllable network for reliable and efficient energy delivery under uncertain generation and demand conditions. One of the mechanisms for efficient and reliable energy generation is dynamic demand-responsive generation management based on energy price adjustments that creates a balance in energy markets. This study presents a closed-loop PID (proportional–integral–derivative) controller-based price control method for autonomous and real-time balancing of energy demand and generation in smart grid electricity markets. The PID control system can regulate energy prices online to respond dynamically and instantaneously to the varying energy demands of grid consumers. Independent energy suppliers in the smart grid decide whether to sell their energy to the grid according to the energy prices declared by the closed-loop PID controller system. Energy market simulations demonstrate that PID-controlled energy price regulation can effectively maintain an energy balance for hourly demand fluctuations of consumers. - Highlights: • This study presents a control theoretic approach for management of energy balance. • A closed-loop PID controller-based price controlling method is used in smart grid. • The simulation results demonstrate advantages of PID-based energy price control. • This method is appropriate for demand responsive management of smart grid markets
A method of simulation of large air showers of cosmic radiation. Application to High Energy Physics and to Astrophysics (10"1"3 - 10"2"1 eV)

International Nuclear Information System (INIS)

Capdevielle, Jean-Noel

1972-01-01

This research thesis addresses the study of large air showers and the field of high energy physics and of astrophysics. The author discusses fluctuations undergone by large showers, and reports the development of a simulation method which is used for the determination of the morphology of these large air showers, that is their longitudinal and lateral development. Simulation results are compared with experimental results, and the influence of fluctuations is discussed. The author reports the application of the simulation method to high energy physics and to astrophysics, notably through an example of use of the simulation method in application to the Kiel Group experiment performed at the Pic du Midi. Possible developments are then discussed [fr
A Method for Determining Optimal Residential Energy Efficiency Packages

Energy Technology Data Exchange (ETDEWEB)

Polly, B. [National Renewable Energy Lab. (NREL), Golden, CO (United States); Gestwick, M. [National Renewable Energy Lab. (NREL), Golden, CO (United States); Bianchi, M. [National Renewable Energy Lab. (NREL), Golden, CO (United States); Anderson, R. [National Renewable Energy Lab. (NREL), Golden, CO (United States); Horowitz, S. [National Renewable Energy Lab. (NREL), Golden, CO (United States); Christensen, C. [National Renewable Energy Lab. (NREL), Golden, CO (United States); Judkoff, R. [National Renewable Energy Lab. (NREL), Golden, CO (United States)

2011-04-01

This report describes an analysis method for determining optimal residential energy efficiency retrofit packages and, as an illustrative example, applies the analysis method to a 1960s-era home in eight U.S. cities covering a range of International Energy Conservation Code (IECC) climate regions. The method uses an optimization scheme that considers average energy use (determined from building energy simulations) and equivalent annual cost to recommend optimal retrofit packages specific to the building, occupants, and location.
Numerical simulation methods for electron and ion optics

International Nuclear Information System (INIS)

Munro, Eric

2011-01-01

This paper summarizes currently used techniques for simulation and computer-aided design in electron and ion beam optics. Topics covered include: field computation, methods for computing optical properties (including Paraxial Rays and Aberration Integrals, Differential Algebra and Direct Ray Tracing), simulation of Coulomb interactions, space charge effects in electron and ion sources, tolerancing, wave optical simulations and optimization. Simulation examples are presented for multipole aberration correctors, Wien filter monochromators, imaging energy filters, magnetic prisms, general curved axis systems and electron mirrors.
Comparison of surface mass balance of ice sheets simulated by positive-degree-day method and energy balance approach

Directory of Open Access Journals (Sweden)

E. Bauer

2017-07-01

Full Text Available Glacial cycles of the late Quaternary are controlled by the asymmetrically varying mass balance of continental ice sheets in the Northern Hemisphere. Surface mass balance is governed by processes of ablation and accumulation. Here two ablation schemes, the positive-degree-day (PDD method and the surface energy balance (SEB approach, are compared in transient simulations of the last glacial cycle with the Earth system model of intermediate complexity CLIMBER-2. The standard version of the CLIMBER-2 model incorporates the SEB approach and simulates ice volume variations in reasonable agreement with paleoclimate reconstructions during the entire last glacial cycle. Using results from the standard CLIMBER-2 model version, we simulated ablation with the PDD method in offline mode by applying different combinations of three empirical parameters of the PDD scheme. We found that none of the parameter combinations allow us to simulate a surface mass balance of the American and European ice sheets that is similar to that obtained with the standard SEB method. The use of constant values for the empirical PDD parameters led either to too much ablation during the first phase of the last glacial cycle or too little ablation during the final phase. We then substituted the standard SEB scheme in CLIMBER-2 with the PDD scheme and performed a suite of fully interactive (online simulations of the last glacial cycle with different combinations of PDD parameters. The results of these simulations confirmed the results of the offline simulations: no combination of PDD parameters realistically simulates the evolution of the ice sheets during the entire glacial cycle. The use of constant parameter values in the online simulations leads either to a buildup of too much ice volume at the end of glacial cycle or too little ice volume at the beginning. Even when the model correctly simulates global ice volume at the last glacial maximum (21 ka, it is unable to simulate
Calibrating a combined energy systems analysis and controller design method with empirical data

International Nuclear Information System (INIS)

Murphy, Gavin Bruce; Counsell, John; Allison, John; Brindley, Joseph

2013-01-01

The drive towards low carbon constructions has seen buildings increasingly utilise many different energy systems simultaneously to control the human comfort of the indoor environment; such as ventilation with heat recovery, various heating solutions and applications of renewable energy. This paper describes a dynamic modelling and simulation method (IDEAS – Inverse Dynamics based Energy Assessment and Simulation) for analysing the energy utilisation of a building and its complex servicing systems. The IDEAS case study presented in this paper is based upon small perturbation theory and can be used for the analysis of the performance of complex energy systems and also for the design of smart control systems. This paper presents a process of how any dynamic model can be calibrated against a more empirical based data model, in this case the UK Government's SAP (Standard Assessment Procedure). The research targets of this work are building simulation experts for analysing the energy use of a building and also control engineers to assist in the design of smart control systems for dwellings. The calibration process presented is transferable and has applications for simulation experts to assist in calibrating any dynamic building simulation method with an empirical based method. - Highlights: • Presentation of an energy systems analysis method for assessing the energy utilisation of buildings and their complex servicing systems. • An inverse dynamics based controller design method is detailed. • Method of how a dynamic model can be calibrated with an empirical based model
Discrete kinetic models from funneled energy landscape simulations.

Directory of Open Access Journals (Sweden)

Nicholas P Schafer

Full Text Available A general method for facilitating the interpretation of computer simulations of protein folding with minimally frustrated energy landscapes is detailed and applied to a designed ankyrin repeat protein (4ANK. In the method, groups of residues are assigned to foldons and these foldons are used to map the conformational space of the protein onto a set of discrete macrobasins. The free energies of the individual macrobasins are then calculated, informing practical kinetic analysis. Two simple assumptions about the universality of the rate for downhill transitions between macrobasins and the natural local connectivity between macrobasins lead to a scheme for predicting overall folding and unfolding rates, generating chevron plots under varying thermodynamic conditions, and inferring dominant kinetic folding pathways. To illustrate the approach, free energies of macrobasins were calculated from biased simulations of a non-additive structure-based model using two structurally motivated foldon definitions at the full and half ankyrin repeat resolutions. The calculated chevrons have features consistent with those measured in stopped flow chemical denaturation experiments. The dominant inferred folding pathway has an "inside-out", nucleation-propagation like character.
Method and apparatus for simulating atomospheric absorption of solar energy due to water vapor and CO.sub.2

Science.gov (United States)

Sopori, Bhushan L.

1995-01-01

A method and apparatus for improving the accuracy of the simulation of sunlight reaching the earth's surface includes a relatively small heated chamber having an optical inlet and an optical outlet, the chamber having a cavity that can be filled with a heated stream of CO.sub.2 and water vapor. A simulated beam comprising infrared and near infrared light can be directed through the chamber cavity containing the CO.sub.2 and water vapor, whereby the spectral characteristics of the beam are altered so that the output beam from the chamber contains wavelength bands that accurately replicate atmospheric absorption of solar energy due to atmospheric CO.sub.2 and moisture.
Simulation of diesel engine energy conversion processes

Directory of Open Access Journals (Sweden)

А. С. Афанасьев

2016-12-01

Full Text Available In order to keep diesel engines in good working order the troubleshooting methods shall be improved. For their further improvement by parameters of associated processes a need has arisen to develop a diesel engine troubleshooting method based on time parameters of operating cycle. For such method to be developed a computational experiment involving simulation of diesel engine energy conversion processes has been carried out. The simulation was based on the basic mathematical model of reciprocating internal combustion engines, representing a closed system of equations and relationships. The said model has been supplemented with the engine torque dynamics taking into account the current values of in-cylinder processes with different amounts of fuel injected, including zero feed.The torque values obtained by the in-cylinder pressure conversion does not account for mechanical losses, which is why the base simulation program has been supplemented with calculations for the friction and pumping forces. In order to determine the indicator diagram of idle cylinder a transition to zero fuel feed mode and exclusion of the combustion process from calculation have been provisioned.
Method and apparatus for simulating atmospheric absorption of solar energy due to water vapor and CO{sub 2}

Science.gov (United States)

Sopori, B.L.

1995-06-20

A method and apparatus for improving the accuracy of the simulation of sunlight reaching the earth`s surface includes a relatively small heated chamber having an optical inlet and an optical outlet, the chamber having a cavity that can be filled with a heated stream of CO{sub 2} and water vapor. A simulated beam comprising infrared and near infrared light can be directed through the chamber cavity containing the CO{sub 2} and water vapor, whereby the spectral characteristics of the beam are altered so that the output beam from the chamber contains wavelength bands that accurately replicate atmospheric absorption of solar energy due to atmospheric CO{sub 2} and moisture. 8 figs.
Simulation approach towards energy flexible manufacturing systems

CERN Document Server

Beier, Jan

2017-01-01

This authored monograph provides in-depth analysis and methods for aligning electricity demand of manufacturing systems to VRE supply. The book broaches both long-term system changes and real-time manufacturing execution and control, and the author presents a concept with different options for improved energy flexibility including battery, compressed air and embodied energy storage. The reader will also find a detailed application procedure as well as an implementation into a simulation prototype software. The book concludes with two case studies. The target audience primarily comprises research experts in the field of green manufacturing systems. .
Dual-energy mammography: simulation studies

International Nuclear Information System (INIS)

Bliznakova, K; Kolitsi, Z; Pallikarakis, N

2006-01-01

This paper presents a mammography simulator and demonstrates its applicability in feasibility studies in dual-energy (DE) subtraction mammography. This mammography simulator is an evolution of a previously presented x-ray imaging simulation system, which has been extended with new functionalities that are specific for DE simulations. The new features include incident exposure and dose calculations, the implementation of a DE subtraction algorithm as well as amendments to the detector and source modelling. The system was then verified by simulating experiments and comparing their results against published data. The simulator was used to carry out a feasibility study of the applicability of DE techniques in mammography, and more precisely to examine whether this modality could result in better visualization and detection of microcalcifications. Investigations were carried out using a 3D breast software phantom of average thickness, monoenergetic and polyenergetic beam spectra and various detector configurations. Dual-shot techniques were simulated. Results showed the advantage of using monoenergetic in comparison with polyenergetic beams. Optimization studies with monochromatic sources were carried out to obtain the optimal low and high incident energies, based on the assessment of the figure of merit of the simulated microcalcifications in the subtracted images. The results of the simulation study with the optimal energies demonstrated that the use of the DE technique can improve visualization and increase detectability, allowing identification of microcalcifications of sizes as small as 200 μm. The quantitative results are also verified by means of a visual inspection of the synthetic images
Study on simulation methods of atrium building cooling load in hot and humid regions

Energy Technology Data Exchange (ETDEWEB)

Pan, Yiqun; Li, Yuming; Huang, Zhizhong [Institute of Building Performance and Technology, Sino-German College of Applied Sciences, Tongji University, 1239 Siping Road, Shanghai 200092 (China); Wu, Gang [Weldtech Technology (Shanghai) Co. Ltd. (China)

2010-10-15

In recent years, highly glazed atria are popular because of their architectural aesthetics and advantage of introducing daylight into inside. However, cooling load estimation of such atrium buildings is difficult due to complex thermal phenomena that occur in the atrium space. The study aims to find out a simplified method of estimating cooling loads through simulations for various types of atria in hot and humid regions. Atrium buildings are divided into different types. For every type of atrium buildings, both CFD and energy models are developed. A standard method versus the simplified one is proposed to simulate cooling load of atria in EnergyPlus based on different room air temperature patterns as a result from CFD simulation. It incorporates CFD results as input into non-dimensional height room air models in EnergyPlus, and the simulation results are defined as a baseline model in order to compare with the results from the simplified method for every category of atrium buildings. In order to further validate the simplified method an actual atrium office building is tested on site in a typical summer day and measured results are compared with simulation results using the simplified methods. Finally, appropriate methods of simulating different types of atrium buildings are proposed. (author)
Control Methods Utilizing Energy Optimizing Schemes in Refrigeration Systems

DEFF Research Database (Denmark)

Larsen, L.S; Thybo, C.; Stoustrup, Jakob

2003-01-01

The potential energy savings in refrigeration systems using energy optimal control has been proved to be substantial. This however requires an intelligent control that drives the refrigeration systems towards the energy optimal state. This paper proposes an approach for a control, which drives th...... the condenser pressure towards an optimal state. The objective of this is to present a feasible method that can be used for energy optimizing control. A simulation model of a simple refrigeration system will be used as basis for testing the control method....
Coordinated Optimal Operation Method of the Regional Energy Internet

Directory of Open Access Journals (Sweden)

Rishang Long

2017-05-01

Full Text Available The development of the energy internet has become one of the key ways to solve the energy crisis. This paper studies the system architecture, energy flow characteristics and coordinated optimization method of the regional energy internet. Considering the heat-to-electric ratio of a combined cooling, heating and power unit, energy storage life and real-time electricity price, a double-layer optimal scheduling model is proposed, which includes economic and environmental benefit in the upper layer and energy efficiency in the lower layer. A particle swarm optimizer–individual variation ant colony optimization algorithm is used to solve the computational efficiency and accuracy. Through the calculation and simulation of the simulated system, the energy savings, level of environmental protection and economic optimal dispatching scheme are realized.
The perceived value of using BIM for energy simulation

Science.gov (United States)

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
Estimating building energy consumption using extreme learning machine method

International Nuclear Information System (INIS)

Naji, Sareh; Keivani, Afram; Shamshirband, Shahaboddin; Alengaram, U. Johnson; Jumaat, Mohd Zamin; Mansor, Zulkefli; Lee, Malrey

2016-01-01

The current energy requirements of buildings comprise a large percentage of the total energy consumed around the world. The demand of energy, as well as the construction materials used in buildings, are becoming increasingly problematic for the earth's sustainable future, and thus have led to alarming concern. The energy efficiency of buildings can be improved, and in order to do so, their operational energy usage should be estimated early in the design phase, so that buildings are as sustainable as possible. An early energy estimate can greatly help architects and engineers create sustainable structures. This study proposes a novel method to estimate building energy consumption based on the ELM (Extreme Learning Machine) method. This method is applied to building material thicknesses and their thermal insulation capability (K-value). For this purpose up to 180 simulations are carried out for different material thicknesses and insulation properties, using the EnergyPlus software application. The estimation and prediction obtained by the ELM model are compared with GP (genetic programming) and ANNs (artificial neural network) models for accuracy. The simulation results indicate that an improvement in predictive accuracy is achievable with the ELM approach in comparison with GP and ANN. - Highlights: • Buildings consume huge amounts of energy for operation. • Envelope materials and insulation influence building energy consumption. • Extreme learning machine is used to estimate energy usage of a sample building. • The key effective factors in this study are insulation thickness and K-value.

A Monte Carlo method and finite volume method coupled optical simulation method for parabolic trough solar collectors

International Nuclear Information System (INIS)

Liang, Hongbo; Fan, Man; You, Shijun; Zheng, Wandong; Zhang, Huan; Ye, Tianzhen; Zheng, Xuejing

2017-01-01

Highlights: •Four optical models for parabolic trough solar collectors were compared in detail. •Characteristics of Monte Carlo Method and Finite Volume Method were discussed. •A novel method was presented combining advantages of different models. •The method was suited to optical analysis of collectors with different geometries. •A new kind of cavity receiver was simulated depending on the novel method. -- Abstract: The PTC (parabolic trough solar collector) is widely used for space heating, heat-driven refrigeration, solar power, etc. The concentrated solar radiation is the only energy source for a PTC, thus its optical performance significantly affects the collector efficiency. In this study, four different optical models were constructed, validated and compared in detail. On this basis, a novel coupled method was presented by combining advantages of these models, which was suited to carry out a mass of optical simulations of collectors with different geometrical parameters rapidly and accurately. Based on these simulation results, the optimal configuration of a collector with highest efficiency can be determined. Thus, this method was useful for collector optimization and design. In the four models, MCM (Monte Carlo Method) and FVM (Finite Volume Method) were used to initialize photons distribution, as well as CPEM (Change Photon Energy Method) and MCM were adopted to describe the process of reflecting, transmitting and absorbing. For simulating reflection, transmission and absorption, CPEM was more efficient than MCM, so it was utilized in the coupled method. For photons distribution initialization, FVM saved running time and computation effort, whereas it needed suitable grid configuration. MCM only required a total number of rays for simulation, whereas it needed higher computing cost and its results fluctuated in multiple runs. In the novel coupled method, the grid configuration for FVM was optimized according to the “true values” from MCM of
Simulation of quantum systems by the tomography Monte Carlo method

International Nuclear Information System (INIS)

Bogdanov, Yu I

2007-01-01

A new method of statistical simulation of quantum systems is presented which is based on the generation of data by the Monte Carlo method and their purposeful tomography with the energy minimisation. The numerical solution of the problem is based on the optimisation of the target functional providing a compromise between the maximisation of the statistical likelihood function and the energy minimisation. The method does not involve complicated and ill-posed multidimensional computational procedures and can be used to calculate the wave functions and energies of the ground and excited stationary sates of complex quantum systems. The applications of the method are illustrated. (fifth seminar in memory of d.n. klyshko)
A low noise discrete velocity method for the Boltzmann equation with quantized rotational and vibrational energy

Science.gov (United States)

Clarke, Peter; Varghese, Philip; Goldstein, David

2018-01-01

A discrete velocity method is developed for gas mixtures of diatomic molecules with both rotational and vibrational energy states. A full quantized model is described, and rotation-translation and vibration-translation energy exchanges are simulated using a Larsen-Borgnakke exchange model. Elastic and inelastic molecular interactions are modeled during every simulated collision to help produce smooth internal energy distributions. The method is verified by comparing simulations of homogeneous relaxation by our discrete velocity method to numerical solutions of the Jeans and Landau-Teller equations, and to direct simulation Monte Carlo. We compute the structure of a 1D shock using this method, and determine how the rotational energy distribution varies with spatial location in the shock and with position in velocity space.
Strategic energy planning: Modelling and simulating energy market behaviours using system thinking and systems dynamics principles

International Nuclear Information System (INIS)

Papageorgiou, George Nathaniel

2005-01-01

In the face of limited energy reserves and the global warming phenomenon, Europe is undergoing a transition from rapidly depleting fossil fuels to renewable unconventional energy sources. During this transition period, energy shortfalls will occur and energy prices will be increasing in an oscillating manner. As a result of the turbulence and dynamicity that will accompany the transition period, energy analysts need new appropriate methods, techniques and tools in order to develop forecasts for the behaviour of energy markets, which would assist in the long term strategic energy planning and policy analysis. This paper reviews energy market behaviour as related to policy formation, and from a dynamic point of view through the use of ''systems thinking'' and ''system dynamics'' principles, provides a framework for modelling the energy production and consumption process in relation to their environment. Thereby, effective energy planning can be developed via computerised simulation using policy experimentation. In a demonstration model depicted in this paper, it is shown that disasters due to attractive policies can be avoided by using simple computer simulation. (Author)
Synthetic CT: Simulating low dose single and dual energy protocols from a dual energy scan

International Nuclear Information System (INIS)

Wang, Adam S.; Pelc, Norbert J.

2011-01-01

Purpose: The choice of CT protocol can greatly impact patient dose and image quality. Since acquiring multiple scans at different techniques on a given patient is undesirable, the ability to predict image quality changes starting from a high quality exam can be quite useful. While existing methods allow one to generate simulated images of lower exposure (mAs) from an acquired CT exam, the authors present and validate a new method called synthetic CT that can generate realistic images of a patient at arbitrary low dose protocols (kVp, mAs, and filtration) for both single and dual energy scans. Methods: The synthetic CT algorithm is derived by carefully ensuring that the expected signal and noise are accurate for the simulated protocol. The method relies on the observation that the material decomposition from a dual energy CT scan allows the transmission of an arbitrary spectrum to be predicted. It requires an initial dual energy scan of the patient to either synthesize raw projections of a single energy scan or synthesize the material decompositions of a dual energy scan. The initial dual energy scan contributes inherent noise to the synthesized projections that must be accounted for before adding more noise to simulate low dose protocols. Therefore, synthetic CT is subject to the constraint that the synthesized data have noise greater than the inherent noise. The authors experimentally validated the synthetic CT algorithm across a range of protocols using a dual energy scan of an acrylic phantom with solutions of different iodine concentrations. An initial 80/140 kVp dual energy scan of the phantom provided the material decomposition necessary to synthesize images at 100 kVp and at 120 kVp, across a range of mAs values. They compared these synthesized single energy scans of the phantom to actual scans at the same protocols. Furthermore, material decompositions of a 100/120 kVp dual energy scan are synthesized by adding correlated noise to the initial material
Energy flux simulation in heterogeneous cropland - a two year study

Science.gov (United States)

Klein, Christian; Thieme, Christoph; Biernath, Christian; Heinlein, Florian; Priesack, Eckart

2016-04-01

Recent studies show that uncertainties in regional and global climate and weather simulations are partly due to inadequate descriptions of the energy flux exchanges between the land surface and the atmosphere [Stainforth et al. 2005]. One major shortcoming is the limitation of the grid-cell resolution, which is recommended to be about at least 3x3 km² in most models due to limitations in the model physics. To represent each individual grid cell most models select one dominant soil type and one dominant land use type. This resolution, however, is often too coarse in regions where the spatial heterogeneity of soil and land use types are high, e.g. in Central Europe. The relevance of vegetation (e.g. crops), ground cover, and soil properties to the moisture and energy exchanges between the land surface and the atmosphere is well known [McPherson 2007], but the impact of vegetation growth dynamics on energy fluxes is only partly understood [Gayler et al. 2014]. An elegant method to avoid the shortcoming of grid cell resolution is the so called mosaic approach. This approach is part of the recently developed ecosystem model framework Expert-N [Biernath et al. 2013] . The aim of this study was to analyze the impact of the characteristics of five managed field plots, planted with winter wheat, potato and maize on the near surface soil moistures and on the near surface energy flux exchanges of the soil-plant-atmosphere interface. The simulated energy fluxes were compared with eddy flux tower measurements between the respective fields at the research farm Scheyern, North-West of Munich, Germany. To perform these simulations, we coupled the ecosystem model Expert-N to an analytical footprint model [Mauder & Foken 2011] . The coupled model system has the ability to calculate the mixing ratio of the surface energy fluxes at a given point within one grid cell (in this case at the flux tower between the two fields). The approach accounts for the temporarily and spatially
FESetup: Automating Setup for Alchemical Free Energy Simulations.

Science.gov (United States)

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.
Simulation of scanning geometry for Shadow Shield counter using Monte Carlo method

International Nuclear Information System (INIS)

Deepu, R.; Manohari, M.; Mathiyarasu, R.

2018-01-01

The whole body counting facility at RSD, IGCAR employs a Shadow Shield Counter (SSC) for the assessment of internal exposure of radiation workers from fission and activation products. The SSC system is routinely calibrated using an in-house built Masonite cut sheet phantom, loaded with standard point sources, in scanning mode. The system is capable of measuring gamma energy from 200 keV to 3 MeV. The standard sources available have energies in the range of 300 - 1500 keV. In order to extend the energy range, numerical simulation can be carried out. As, numerical methods cannot simulate scanning mode directly, a novel scheme is attempted to generate the efficiency value for scanning mode through the use of multiple static mode. The same method was also verified through measurement. The efficiency values of the simulation as well two measurements techniques were compared
A Novel Demand Response Method for Smart Microgrids Related to the Uncertainties of Renewable Energy Resources and Energy Price

Directory of Open Access Journals (Sweden)

R. Roofegari Nejad

2016-06-01

Full Text Available This paper presents novel methods for Demand Response (DR programs by considering welfare state of consumers, to deal with the operational uncertainties, such as wind energy and energy price, within the framework of a smart microgrid. In this regard, total loads of microgrid are classified into two groups and each one is represented by a typical load. First group is energy storage capability represents by heater loads and second is curtailment capability loads represents by lighting loads. Next by the proposed DR methods, consumed energy of the all loads is coupled to the wind energy rate and energy price. Finally these methods are applied in the operation of a smart microgrid, consists of dispatchable supplier (microturbine, nondispatchable supplier (wind turbine, energy storage system and loads with the capability of energy exchanging with upstream distribution network. In order to consider uncertainties, Monte Carlo simulation method is used, which various scenarios are generated and applied in the operation of microgrid. In the end, the simulation results on a typical microgrid show that implementing proposed DR methods contributes to increasing total operational profit of smart microgrid and also decreasing the risk of low profit too.
Actual interaction effects between policy measures for energy efficiency-A qualitative matrix method and quantitative simulation results for households

International Nuclear Information System (INIS)

Boonekamp, Piet G.M.

2006-01-01

Starting from the conditions for a successful implementation of saving options, a general framework was developed to investigate possible interaction effects in sets of energy policy measures. Interaction regards the influence of one measure on the energy saving effect of another measure. The method delivers a matrix for all combinations of measures, with each cell containing qualitative information on the strength and type of interaction: overlapping, reinforcing, or independent of each other. Results are presented for the set of policy measures on household energy efficiency in the Netherlands for 1990-2003. The second part regards a quantitative analysis of the interaction effects between three major measures: a regulatory energy tax, investment subsidies and regulation of gas use for space heating. Using a detailed bottom-up model, household energy use in the period 1990-2000 was simulated with and without these measures. The results indicate that combinations of two or three policy measures yield 13-30% less effect than the sum of the effects of the separate measures
NMTC/JAM, Simulates High Energy Nuclear Reactions and Nuclear-Meson Transport Processes

International Nuclear Information System (INIS)

Furihata, Shiori

2002-01-01

1 - Description of program or function: NMTC/JAM is an upgraded version of the code system NMTC/JAERI97. NMTC/JAERI97 simulates high energy nuclear reactions and nucleon-meson transport processes. It implements an intra-nuclear cascade model taking account of the in-medium nuclear effects and the pre-equilibrium calculation model based on the exciton one. For treating the nucleon transport process, the nucleon-nucleus cross sections are revised to those derived by the systematics of Pearlstein. Moreover, the level density parameter derived by Ignatyuk is included as a new option for particle evaporation calculation. A geometry package based on the Combinatorial Geometry with multi-array system and the importance sampling technique is implemented in the code. Tally function is also employed for obtaining such physical quantities as neutron energy spectra, heat deposition and nuclide yield without editing a history file. The code can simulate both the primary spallation reaction and the secondary particle transport in the intermediate energy region from 20 MeV to 3.5 GeV by the use of the Monte Carlo technique. The code has been employed in combination with the neutron-photon transport codes available to the energy region below 20 MeV for neutronics calculation of accelerator-based subcritical reactors, analyses of thick target spallation experimented and so on. 2 - Methods: High energy nuclear reactions induced by incident high energy protons, neutrons and pions are simulated with the Monte Carlo Method by the intra-nuclear nucleon-nucleon reaction probabilities based on an intra-nuclear nucleon cascade model followed by the particle evaporation including high energy fission process. Jet-Aa Microscopic transport model (JAM) is employed to simulate high energy nuclear reactions in the energy range of GeV. All reaction channels are taken into account in the JAM calculation. An intra-nuclear cascade model (ISOBAR code) taking account of the in-medium nuclear effects
A SOFTWARE TOOL TO COMPARE MEASURED AND SIMULATED BUILDING ENERGY PERFORMANCE DATA

Energy Technology Data Exchange (ETDEWEB)

Maile, Tobias; Bazjanac, Vladimir; O' Donnell, James; Garr, Matthew

2011-11-01

Building energy performance is often inadequate when compared to design goals. To link design goals to actual operation one can compare measured with simulated energy performance data. Our previously developed comparison approach is the Energy Performance Comparison Methodology (EPCM), which enables the identification of performance problems based on a comparison of measured and simulated performance data. In context of this method, we developed a software tool that provides graphing and data processing capabilities of the two performance data sets. The software tool called SEE IT (Stanford Energy Efficiency Information Tool) eliminates the need for manual generation of data plots and data reformatting. SEE IT makes the generation of time series, scatter and carpet plots independent of the source of data (measured or simulated) and provides a valuable tool for comparing measurements with simulation results. SEE IT also allows assigning data points on a predefined building object hierarchy and supports different versions of simulated performance data. This paper briefly introduces the EPCM, describes the SEE IT tool and illustrates its use in the context of a building case study.
A simulation method for lightning surge response of switching power

International Nuclear Information System (INIS)

Wei, Ming; Chen, Xiang

2013-01-01

In order to meet the need of protection design for lighting surge, a prediction method of lightning electromagnetic pulse (LEMP) response which is based on system identification is presented. Experiments of switching power's surge injection were conducted, and the input and output data were sampled, de-noised and de-trended. In addition, the model of energy coupling transfer function was obtained by system identification method. Simulation results show that the system identification method can predict the surge response of linear circuit well. The method proposed in the paper provided a convenient and effective technology for simulation of lightning effect.
Design of energy-efficient buildings using interaction between Building Simulation Programme and Energy Supply Simulations for District Heating

DEFF Research Database (Denmark)

Christensen, Jørgen Erik; Dalla Rosa, Alessandro; Nagla, Inese

potential of the energy saving in the society it is very important to address the decisive involvement of the end-users. The human behaviour is the factor that affects the most the energy use in low-energy buildings and should be included in energy simulations. The results can then be linked to programs...... the implementation of C02 neutral communities. A link between a dynamic energy simulation program for buildings and a simulation program for district heating networks is demonstrated. The results of the investigation give an example of how to analyze a community and make recommendations for applying the low...... in a cost-effective way in areas with linear heat densities down to 0.20 MWh/(m.year). Even in cases where the user behaviour is not optimal, the system is able to deliver heat to each customer. The low-energy district heating concept could be strategic for reaching ambitious energy and climate targets...
Microclimate design methods for energy-saving houses on various site conditions in Korea

Energy Technology Data Exchange (ETDEWEB)

Kim, Min Kyeong

2008-07-09

A small area can have several different microclimates depending on how much sunlight, shade or wind are exposed on the area. Microclimate can be influenced by inclined terrain, surfaces, and 3-dimensionally geometry such as combinations of architectural elements and annex buildings. This study investigates microclimate modification for energy-saving using design elements of Korean traditional and passive house. Microclimate analysis method in this study enables to predict temporal and spatial variances in the building geometry. A combination of passive solar heating, cold wind blocking, indoor air circulation, natural ventilation cooling and shading etc, seasonally help to form a comfort condition with less energy consumption. The passive heating and cooling controls with microclimate modification are efficient to accomplish the energy efficiency in the building. This work includes the microclimate modifications of the high-performance designs, microclimate energy-saving methods, Passive House design methods, and common physical bases in energy simulation methods. For hot and humid summer in Korea, ventilation is beneficial for convective or evaporative cooling. The air flow through a building geometry is generated by differences in air temperature and pressure. The layout of surrounding buildings acts as barriers and diverts the flow into narrower. The resulted patterns of airflow are affected more by building geometry and orientation than by air speed. A novel simulation method combining multi-zone and CFD energy simulations is used to analyze energy-saving aspects in passive and microclimate design elements. EnergyPlus is a multi-zone energy simulation tool that uses a parameterization to simplify the energy-saving problem for each zone. However, the model is not appropriate to handle variations in the building geometry since it estimates only the average value for each volume. On the contrary, CFD method with subdivided grid units is more suitable to estimate
Overcoming potential energy distortions in constrained internal coordinate molecular dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Kandel, Saugat; Salomon-Ferrer, Romelia; Larsen, Adrien B.; Vaidehi, Nagarajan, E-mail: nvaidehi@coh.org [Division of Immunology, Beckman Research Institute of the City of Hope, Duarte, California 91010 (United States); Jain, Abhinandan, E-mail: Abhi.Jain@jpl.nasa.gov [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Drive, Pasadena, California 91109 (United States)

2016-01-28

The Internal Coordinate Molecular Dynamics (ICMD) method is an attractive molecular dynamics (MD) method for studying the dynamics of bonded systems such as proteins and polymers. It offers a simple venue for coarsening the dynamics model of a system at multiple hierarchical levels. For example, large scale protein dynamics can be studied using torsional dynamics, where large domains or helical structures can be treated as rigid bodies and the loops connecting them as flexible torsions. ICMD with such a dynamic model of the protein, combined with enhanced conformational sampling method such as temperature replica exchange, allows the sampling of large scale domain motion involving high energy barrier transitions. Once these large scale conformational transitions are sampled, all-torsion, or even all-atom, MD simulations can be carried out for the low energy conformations sampled via coarse grained ICMD to calculate the energetics of distinct conformations. Such hierarchical MD simulations can be carried out with standard all-atom forcefields without the need for compromising on the accuracy of the forces. Using constraints to treat bond lengths and bond angles as rigid can, however, distort the potential energy landscape of the system and reduce the number of dihedral transitions as well as conformational sampling. We present here a two-part solution to overcome such distortions of the potential energy landscape with ICMD models. To alleviate the intrinsic distortion that stems from the reduced phase space in torsional MD, we use the Fixman compensating potential. To additionally alleviate the extrinsic distortion that arises from the coupling between the dihedral angles and bond angles within a force field, we propose a hybrid ICMD method that allows the selective relaxing of bond angles. This hybrid ICMD method bridges the gap between all-atom MD and torsional MD. We demonstrate with examples that these methods together offer a solution to eliminate the potential
Simulation-based method to determine climatic energy strategies of an adaptable building retrofit façade system

International Nuclear Information System (INIS)

Capeluto, I. Guedi; Ochoa, Carlos E.

2014-01-01

Vast amounts of the European residential stock were built with limited consideration for energy efficiency, yet its refurbishment can help reach national energy reduction goals, decreasing environmental impact. Short-term retrofits with reduced interference to inhabitants can be achieved by upgrading facades with elements that enhance energy efficiency and user comfort. The European Union-funded Meefs Retrofitting (Multifunctional Energy Efficient Façade System) project aims to develop an adaptable mass-produced facade system for energy improvement in existing residential buildings throughout the continent. This article presents a simplified methodology to identify preferred strategies and combinations for the early design stages of such system. This was derived from studying weather characteristics of European regions and outlining climatic energy-saving strategies based on human thermal comfort. Strategies were matched with conceptual technologies like glazing, shading and insulation. The typical building stock was characterized from statistics of previous European projects. Six improvements and combinations were modelled using a simulation model, identifying and ranking preferred configurations. The methodology is summarized in a synoptic scheme identifying the energy rankings of each improvement and combination for the studied climates and façade orientations. - Highlights: • First results of EU project for new energy efficient façade retrofit system. • System consists of prefabricated elements with multiple options for flexibility. • Modular strategies were determined that adapt to different climates. • Technologies matching the strategies were identified. • Presents a method for use and application in different climates across Europe
Energy demand hourly simulations and energy saving strategies in greenhouses for the Mediterranean climate

Science.gov (United States)

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.
Simulation Tool For Energy Consumption and Production

DEFF Research Database (Denmark)

Nysteen, Michael; Mynderup, Henrik; Poulsen, Bjarne

2013-01-01

In order to promote adoption of smart grid with the general public it is necessary to be able to visualize the benefits of a smart home. Software tools that model the effects can help significantly with this. However, only little work has been done in the area of simulating and visualizing...... the energy consumption in smart homes. This paper presents a prototype simulation tool that allows graphical modeling of a home. Based on the modeled homes the user is able to simulate the energy consumptions and compare scenarios. The simulations are based on dynamic weather and energy price data as well...... as well as appliances and other electrical components used in the modeled homes....
Method for Determining Optimal Residential Energy Efficiency Retrofit Packages

Energy Technology Data Exchange (ETDEWEB)

Polly, B.; Gestwick, M.; Bianchi, M.; Anderson, R.; Horowitz, S.; Christensen, C.; Judkoff, R.

2011-04-01

Businesses, government agencies, consumers, policy makers, and utilities currently have limited access to occupant-, building-, and location-specific recommendations for optimal energy retrofit packages, as defined by estimated costs and energy savings. This report describes an analysis method for determining optimal residential energy efficiency retrofit packages and, as an illustrative example, applies the analysis method to a 1960s-era home in eight U.S. cities covering a range of International Energy Conservation Code (IECC) climate regions. The method uses an optimization scheme that considers average energy use (determined from building energy simulations) and equivalent annual cost to recommend optimal retrofit packages specific to the building, occupants, and location. Energy savings and incremental costs are calculated relative to a minimum upgrade reference scenario, which accounts for efficiency upgrades that would occur in the absence of a retrofit because of equipment wear-out and replacement with current minimum standards.

Nesting Large-Eddy Simulations Within Mesoscale Simulations for Wind Energy Applications

Science.gov (United States)

Lundquist, J. K.; Mirocha, J. D.; Chow, F. K.; Kosovic, B.; Lundquist, K. A.

2008-12-01

With increasing demand for more accurate atmospheric simulations for wind turbine micrositing, for operational wind power forecasting, and for more reliable turbine design, simulations of atmospheric flow with resolution of tens of meters or higher are required. These time-dependent large-eddy simulations (LES) account for complex terrain and resolve individual atmospheric eddies on length scales smaller than turbine blades. These small-domain high-resolution simulations are possible with a range of commercial and open- source software, including the Weather Research and Forecasting (WRF) model. In addition to "local" sources of turbulence within an LES domain, changing weather conditions outside the domain can also affect flow, suggesting that a mesoscale model provide boundary conditions to the large-eddy simulations. Nesting a large-eddy simulation within a mesoscale model requires nuanced representations of turbulence. Our group has improved the Weather and Research Forecating model's (WRF) LES capability by implementing the Nonlinear Backscatter and Anisotropy (NBA) subfilter stress model following Kosoviæ (1997) and an explicit filtering and reconstruction technique to compute the Resolvable Subfilter-Scale (RSFS) stresses (following Chow et al, 2005). We have also implemented an immersed boundary method (IBM) in WRF to accommodate complex terrain. These new models improve WRF's LES capabilities over complex terrain and in stable atmospheric conditions. We demonstrate approaches to nesting LES within a mesoscale simulation for farms of wind turbines in hilly regions. Results are sensitive to the nesting method, indicating that care must be taken to provide appropriate boundary conditions, and to allow adequate spin-up of turbulence in the LES domain. This work is performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.
Assessment and simulation tools for sustainable energy systems theory and applications

CERN Document Server

Cavallaro, Fausto

2013-01-01

This book covers both simulations using markal model and linear programming (LP) and methods and applications of multi-criteria, fuzzy-sets, algorithm genetics and neural nets (artificial intelligence) to energy systems.
Simulation of embedded systems for energy consumption estimation

Energy Technology Data Exchange (ETDEWEB)

Lafond, S.

2009-07-01

Technology developments in semiconductor fabrication along with a rapid expansion of the market for portable devices, such as PDAs and mobile phones, make the energy consumption of embedded systems a major problem. Indeed the need to provide an increasing number of computational intensive applications and at the same time to maximize the battery life of portable devices can be seen as incompatible trends. System simulation is a flexible and convenient method for analyzinging and exploring the performance of a system or sub-system. At the same time, the increasing use of computational intensive applications strengthens the need to maximize the battery life of portable devices. As a consequence, the simulation of embedded systems for energy consumption estimation is becoming essential in order to study and explore the influence of system design choices on the system energy consumption. The original publications presented in the second part of this thesis propose several frameworks for evaluating the effects of particular system and software architectures on the system energy consumption. From a software point of view Java and C based applications are studied, and from a hardware perspective systems using general purpose processor and heterogeneous platforms with dedicated hardware accelerators are analyzed. Papers 1 and 2 present a framework for estimating the energy consumption of an embedded Java Virtual Machine and show how an accurate energy consumption model of Java opcodes can be obtained. Paper 3 evaluates the cost-effectiveness of Forward Error Correction algorithms in terms of energy consumption and demonstrates that a substantial energy saving is achievable in a DVB-H receiver when a FEC algorithm is used for file downloading scenarios. Paper 4 and 5 present the simulation of heterogeneous platforms and point out the drawback of different mechanisms used to synchronize a hardware accelerator used as a peripheral device. Paper 6 shows that the use of a multi
Simulation-based support for integrated design of new low-energy office buildings

DEFF Research Database (Denmark)

Petersen, Steffen

. The method uses the energy frame concept to express the constraints of the optimisation problem, which is then solved by minimising the costs of conserving energy in all the individual energy-saving measures. A case example illustrates how the method enables designers to establish a qualified estimate...... a method for making informed decisions in the early stages of building design to fulfil performance requirements with regard to energy consumption and indoor environment. The method is operationalised in a program that utilises a simple simulation program to make performance predictions of user......-defined parameter variations. The program then presents the output in a way that enables designers to make informed decisions. The method and the program reduce the need for design iterations, reducing time consumption and construction costs, to obtain the intended energy performance and indoor environment. Paper...
Scalable Quantum Simulation of Molecular Energies

Directory of Open Access Journals (Sweden)

P. J. J. O’Malley

2016-07-01

Full Text Available We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen using two distinct quantum algorithms. First, we experimentally execute the unitary coupled cluster method using the variational quantum eigensolver. Our efficient implementation predicts the correct dissociation energy to within chemical accuracy of the numerically exact result. Second, we experimentally demonstrate the canonical quantum algorithm for chemistry, which consists of Trotterization and quantum phase estimation. We compare the experimental performance of these approaches to show clear evidence that the variational quantum eigensolver is robust to certain errors. This error tolerance inspires hope that variational quantum simulations of classically intractable molecules may be viable in the near future.
Simulating condensation on microstructured surfaces using Lattice Boltzmann Method

Science.gov (United States)

Alexeev, Alexander; Vasyliv, Yaroslav

2017-11-01

We simulate a single component fluid condensing on 2D structured surfaces with different wettability. To simulate the two phase fluid, we use the athermal Lattice Boltzmann Method (LBM) driven by a pseudopotential force. The pseudopotential force results in a non-ideal equation of state (EOS) which permits liquid-vapor phase change. To account for thermal effects, the athermal LBM is coupled to a finite volume discretization of the temperature evolution equation obtained using a thermal energy rate balance for the specific internal energy. We use the developed model to probe the effect of surface structure and surface wettability on the condensation rate in order to identify microstructure topographies promoting condensation. Financial support is acknowledged from Kimberly-Clark.
Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulations.

Science.gov (United States)

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
Adaptive implicit method for thermal compositional reservoir simulation

Energy Technology Data Exchange (ETDEWEB)

Agarwal, A.; Tchelepi, H.A. [Society of Petroleum Engineers, Richardson, TX (United States)]|[Stanford Univ., Palo Alto (United States)

2008-10-15

As the global demand for oil increases, thermal enhanced oil recovery techniques are becoming increasingly important. Numerical reservoir simulation of thermal methods such as steam assisted gravity drainage (SAGD) is complex and requires a solution of nonlinear mass and energy conservation equations on a fine reservoir grid. The most currently used technique for solving these equations is the fully IMplicit (FIM) method which is unconditionally stable, allowing for large timesteps in simulation. However, it is computationally expensive. On the other hand, the method known as IMplicit pressure explicit saturations, temperature and compositions (IMPEST) is computationally inexpensive, but it is only conditionally stable and restricts the timestep size. To improve the balance between the timestep size and computational cost, the thermal adaptive IMplicit (TAIM) method uses stability criteria and a switching algorithm, where some simulation variables such as pressure, saturations, temperature, compositions are treated implicitly while others are treated with explicit schemes. This presentation described ongoing research on TAIM with particular reference to thermal displacement processes such as the stability criteria that dictate the maximum allowed timestep size for simulation based on the von Neumann linear stability analysis method; the switching algorithm that adapts labeling of reservoir variables as implicit or explicit as a function of space and time; and, complex physical behaviors such as heat and fluid convection, thermal conduction and compressibility. Key numerical results obtained by enhancing Stanford's General Purpose Research Simulator (GPRS) were also presented along with a list of research challenges. 14 refs., 2 tabs., 11 figs., 1 appendix.
Connecting free energy surfaces in implicit and explicit solvent: an efficient method to compute conformational and solvation free energies.

Science.gov (United States)

Deng, Nanjie; Zhang, Bin W; Levy, Ronald M

2015-06-09

The ability to accurately model solvent effects on free energy surfaces is important for understanding many biophysical processes including protein folding and misfolding, allosteric transitions, and protein–ligand binding. Although all-atom simulations in explicit solvent can provide an accurate model for biomolecules in solution, explicit solvent simulations are hampered by the slow equilibration on rugged landscapes containing multiple basins separated by barriers. In many cases, implicit solvent models can be used to significantly speed up the conformational sampling; however, implicit solvent simulations do not fully capture the effects of a molecular solvent, and this can lead to loss of accuracy in the estimated free energies. Here we introduce a new approach to compute free energy changes in which the molecular details of explicit solvent simulations are retained while also taking advantage of the speed of the implicit solvent simulations. In this approach, the slow equilibration in explicit solvent, due to the long waiting times before barrier crossing, is avoided by using a thermodynamic cycle which connects the free energy basins in implicit solvent and explicit solvent using a localized decoupling scheme. We test this method by computing conformational free energy differences and solvation free energies of the model system alanine dipeptide in water. The free energy changes between basins in explicit solvent calculated using fully explicit solvent paths agree with the corresponding free energy differences obtained using the implicit/explicit thermodynamic cycle to within 0.3 kcal/mol out of ∼3 kcal/mol at only ∼8% of the computational cost. We note that WHAM methods can be used to further improve the efficiency and accuracy of the implicit/explicit thermodynamic cycle.
Effective Energy Simulation and Optimal Design of Side-lit Buildings with Venetian Blinds

Science.gov (United States)

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
Enhanced Sampling in Free Energy Calculations: Combining SGLD with the Bennett's Acceptance Ratio and Enveloping Distribution Sampling Methods.

Science.gov (United States)

König, Gerhard; Miller, Benjamin T; Boresch, Stefan; Wu, Xiongwu; Brooks, Bernard R

2012-10-09

One of the key requirements for the accurate calculation of free energy differences is proper sampling of conformational space. Especially in biological applications, molecular dynamics simulations are often confronted with rugged energy surfaces and high energy barriers, leading to insufficient sampling and, in turn, poor convergence of the free energy results. In this work, we address this problem by employing enhanced sampling methods. We explore the possibility of using self-guided Langevin dynamics (SGLD) to speed up the exploration process in free energy simulations. To obtain improved free energy differences from such simulations, it is necessary to account for the effects of the bias due to the guiding forces. We demonstrate how this can be accomplished for the Bennett's acceptance ratio (BAR) and the enveloping distribution sampling (EDS) methods. While BAR is considered among the most efficient methods available for free energy calculations, the EDS method developed by Christ and van Gunsteren is a promising development that reduces the computational costs of free energy calculations by simulating a single reference state. To evaluate the accuracy of both approaches in connection with enhanced sampling, EDS was implemented in CHARMM. For testing, we employ benchmark systems with analytical reference results and the mutation of alanine to serine. We find that SGLD with reweighting can provide accurate results for BAR and EDS where conventional molecular dynamics simulations fail. In addition, we compare the performance of EDS with other free energy methods. We briefly discuss the implications of our results and provide practical guidelines for conducting free energy simulations with SGLD.
Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

Science.gov (United States)

Sornborger, Andrew T.; Stancil, Phillip; Geller, Michael R.

2018-05-01

One of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputed potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born-Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈ 10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3-8 channels and circuit depths < 1000.
Building energy demand aggregation and simulation tools

DEFF Research Database (Denmark)

Gianniou, Panagiota; Heller, Alfred; Rode, Carsten

2015-01-01

to neighbourhoods and cities. Buildings occupy a key place in the development of smart cities as they represent an important potential to integrate smart energy solutions. Building energy consumption affects significantly the performance of the entire energy network. Therefore, a realistic estimation...... of the aggregated building energy use will not only ensure security of supply but also enhance the stabilization of national energy balances. In this study, the aggregation of building energy demand was investigated for a real case in Sønderborg, Denmark. Sixteen single-family houses -mainly built in the 1960s......- were examined, all connected to the regional district heating network. The aggregation of building energy demands was carried out according to typologies, being represented by archetype buildings. These houses were modelled with dynamic energy simulation software and with a simplified simulation tool...
A review of methods for the evaluation of the energy contribution of daylight in buildings

Energy Technology Data Exchange (ETDEWEB)

Attenborough, M; Goodwin, A

1996-07-01

A review has been undertaken of energy prediction methods and daylight calculation methods currently in use in the UK. This was based on a literature review and discussions with large engineering practices and academics involved in the areas of daylighting and energy simulation research. The aim of this review was to identify manual methods or computer programs that are capable of determining energy use in non-domestic buildings and of taking into account the energy savings resulting from daylighting. One potential application for these methods is in supporting anticipated energy targets for non-domestic buildings within Building Regulations and other energy labelling schemes. The review has identified a range of methods which are capable of predicting overall energy use while accounting for daylight. These vary in complexity from empirical methods such as ESICHECK and the CIBSE Energy Code through to dynamic energy simulation models such as DOE 2 and ESP. For each of the methods identified a brief assessment has been made of their technical capabilities ease of use and availability. These assessments have been based on discussions with users and program developers. Descriptions of the various methods are given. (Author)
Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water

Science.gov (United States)

Habershon, Scott; Manolopoulos, David E.

2009-12-01

The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and linearized semiclassical initial value representation (LSC-IVR) methods are compared and contrasted in a study of the dynamics of the flexible q-TIP4P/F water model at room temperature. For this water model, a RPMD simulation gives a diffusion coefficient that is only a few percent larger than the classical diffusion coefficient, whereas a LSC-IVR simulation gives a diffusion coefficient that is three times larger. We attribute this discrepancy to the unphysical leakage of initially quantized zero point energy (ZPE) from the intramolecular to the intermolecular modes of the liquid as the LSC-IVR simulation progresses. In spite of this problem, which is avoided by construction in RPMD, the LSC-IVR may still provide a useful approximation to certain short-time dynamical properties which are not so strongly affected by the ZPE leakage. We illustrate this with an application to the liquid water dipole absorption spectrum, for which the RPMD approximation breaks down at frequencies in the O-H stretching region owing to contamination from the internal modes of the ring polymer. The LSC-IVR does not suffer from this difficulty and it appears to provide quite a promising way to calculate condensed phase vibrational spectra.
Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water.

Science.gov (United States)

Habershon, Scott; Manolopoulos, David E

2009-12-28

The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and linearized semiclassical initial value representation (LSC-IVR) methods are compared and contrasted in a study of the dynamics of the flexible q-TIP4P/F water model at room temperature. For this water model, a RPMD simulation gives a diffusion coefficient that is only a few percent larger than the classical diffusion coefficient, whereas a LSC-IVR simulation gives a diffusion coefficient that is three times larger. We attribute this discrepancy to the unphysical leakage of initially quantized zero point energy (ZPE) from the intramolecular to the intermolecular modes of the liquid as the LSC-IVR simulation progresses. In spite of this problem, which is avoided by construction in RPMD, the LSC-IVR may still provide a useful approximation to certain short-time dynamical properties which are not so strongly affected by the ZPE leakage. We illustrate this with an application to the liquid water dipole absorption spectrum, for which the RPMD approximation breaks down at frequencies in the O-H stretching region owing to contamination from the internal modes of the ring polymer. The LSC-IVR does not suffer from this difficulty and it appears to provide quite a promising way to calculate condensed phase vibrational spectra.
Method to deduce the energy spectrum by the Pierre Auger Observatory

Energy Technology Data Exchange (ETDEWEB)

Maris, I.; Roth, M.; Schmidt, T.; Schuessler, F.; Unger, M. [Univ. Karlsruhe (Germany); Bluemer, J. [Univ. Karlsruhe (Germany); Forschungszentrum Karlsruhe (Germany)

2007-07-01

Taken into account the great advantage of having a hybrid detector it has been developed a method, simulation independent, to determine the energy of the comic rays recorded by the surface detector of the Pierre Auger Observatory. The method assumes that the cosmic ray flux has the same distribution in zenith angle for all energy ranges. Therefore one can relate the calorimetric measurement of the fluorescence detector of the CR energy with a SD quantity, e.g. shower size at 1000m distance from the core, corrected for the different attenuations in the atmosphere. The method of measuring and calibrating the primary energy and the influence of reconstruction uncertainties on the energy spectrum are presented. (orig.)
Computational Fluid Dynamics and Building Energy Performance Simulation

DEFF Research Database (Denmark)

Nielsen, Peter Vilhelm; Tryggvason, T.

1998-01-01

An interconnection between a building energy performance simulation program and a Computational Fluid Dynamics program (CFD) for room air distribution will be introduced for improvement of the predictions of both the energy consumption and the indoor environment. The building energy performance...... simulation program requires a detailed description of the energy flow in the air movement which can be obtained by a CFD program. The paper describes an energy consumption calculation in a large building, where the building energy simulation program is modified by CFD predictions of the flow between three...... zones connected by open areas with pressure and buoyancy driven air flow. The two programs are interconnected in an iterative procedure. The paper shows also an evaluation of the air quality in the main area of the buildings based on CFD predictions. It is shown that an interconnection between a CFD...
Examples of Applications of Vortex Methods to Wind Energy

DEFF Research Database (Denmark)

Branlard, Emmanuel Simon Pierre

2017-01-01

The current chapter presents wind-energy simulations obtained with the vortex code OmniVor (described in Chap. 44 ) and compared to BEM, CFD and measurements. The chapter begins by comparing rotor loads obtained with vortex methods, BEM and actuator-line simulations of wind turbines under uniform...... and yawed inflows. The second section compares wakes and flow fields obtained by actuator-disk simulations and a free-wake vortex code that uses vortex segments and vortex particles. The third section compares different implementations of viscous diffusion models and investigate their effects...
Sizing through simulation of systems for photovoltaic solar energy applied to rural electrification

International Nuclear Information System (INIS)

Rodríguez‐Borges, Ciaddy Gina; Sarmiento‐Sera, Antonio

2011-01-01

The present work is based on the sizing method by means of simulation of the photovoltaic systems energy behavior, applied to rural electrification in regions far from the electric net. The denomination of infra/over sized systems is made and a requested analysis of one particular case is exposed, where it is considered two energy options of different qualities of electric service and the economic valuation of each option is requested, with its corresponding argument. The quality level is established with the fault index in the electricity service for energy lack in the batteries, besides the quantity of energy autonomy days of the system. As conclusions, in infra-sizing conditions systems, and with established quality level of service, multiple sizing solutions exist, and under certain conditions, not always the systems with more quality level, are those of more cost, as well as the presence of a minimum cost in the sizing can be obtained by simulation methods. (author)

Effect of Strain Restored Energy on Abnormal Grain Growth in Mg Alloy Simulated by Phase Field Methods

Science.gov (United States)

Wu, Yan; Huang, Yuan-yuan

2018-03-01

Abnormal grain growth of single phase AZ31 Mg alloy in the spatio-temporal process has been simulated by phase field models, and the influencing factors of abnormal grain growth are studied in order to find the ways to control secondary recrystallization in the microstructure. The study aims to find out the mechanisms for abnormal grain growth in real alloys. It is shown from the simulated results that the abnormal grain growth can be controlled by the strain restored energy. Secondary recrystallization after an annealing treatment can be induced if there are grains of a certain orientation in the microstructure with local high restored energy. However, if the value of the local restored energy at a certain grain orientation is not greater than 1.1E 0, there may be no abnormal grain growth in the microstructure.
Coupling Visualization, Simulation, and Deep Learning for Ensemble Steering of Complex Energy Models: Preprint

Energy Technology Data Exchange (ETDEWEB)

Potter, Kristin C [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Brunhart-Lupo, Nicholas J [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Bush, Brian W [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Gruchalla, Kenny M [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Bugbee, Bruce [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Krishnan, Venkat K [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

2017-10-09

We have developed a framework for the exploration, design, and planning of energy systems that combines interactive visualization with machine-learning based approximations of simulations through a general purpose dataflow API. Our system provides a visual inter- face allowing users to explore an ensemble of energy simulations representing a subset of the complex input parameter space, and spawn new simulations to 'fill in' input regions corresponding to new enegery system scenarios. Unfortunately, many energy simula- tions are far too slow to provide interactive responses. To support interactive feedback, we are developing reduced-form models via machine learning techniques, which provide statistically sound esti- mates of the full simulations at a fraction of the computational cost and which are used as proxies for the full-form models. Fast com- putation and an agile dataflow enhance the engagement with energy simulations, and allow researchers to better allocate computational resources to capture informative relationships within the system and provide a low-cost method for validating and quality-checking large-scale modeling efforts.
EVALUATION OF ENERGY PERFORMANCE USING DOE-2 ENERGY SIMULATION PROGRAM IN SINGAPORE

Directory of Open Access Journals (Sweden)

Po Seng Kian

2000-01-01

Full Text Available Recently, due to worldwide energy cost rising significantly, there has been an essential need to minimize the energy consumption. This global warning address many countries including Singapore realizing the important of energy efficiency in industries and buildings. This paper deals with analyzing the energy consumption of an 11-storey commercial building in Singapore using DOE-2 Energy Simulation Program. A study is made on the benefits derived from modifying the building envelope, space system setting, air-conditioning plant, and lighting. This encompasses a description of its quantitative impact on cooling load, energy consumption and energy saving achieved as compared with the original building. Following this, a life cycle costing is done to determine the economic benefits attained from this modification. This study shows that some alternative solutions can be achieved using energy simulation program to conserve the energy consumption.
Using the building energy simulation test (BESTEST) to evaluate CHENATH, the Nationwide House Energy Rating Scheme Simulation Engine

Energy Technology Data Exchange (ETDEWEB)

Delsante, A.E. [Commonwealth Scientific and Industrial Research Organisation (CSIRO), Highett, VIC (Australia). Div. of Building Construction and Engineering

1995-12-31

The Nationwide House Energy Rating Scheme (NatHERS) uses a simulation program as its reference tool to evaluate the energy demand of buildings. The Commonwealth Scientific Industrial Research Organisation (CSIRO) developed software called CHENATH, is a significantly enhanced version of the CHEETAH simulation program. As part of the NatHERS development process, it was considered important to subject CHENATH to further testing. Two separate evaluation projects were undertaken. This paper describes one of these projects. CHENATH was compared with a reference set of eight internationally recognized simulation programs using the BESTEST methodology. Annual heating and cooling energy requirements were compared for a specified set of variations on a simple double-glazed building. Annual incident and transmitted solar radiation was also compared, for which CHENATH agreed very well with the reference set. It also agreed well for heating energy, but tended to over-predict cooling energy. This is largely because it controls an environmental temperature rather than the required air temperature. For the same reason CHENATH over-predicted heating and cooling demands. No major discrepancies were found that would suggest bugs in the program. (author). 4 tabs., 10 figs., 4 refs.
Free energy simulations with the AMOEBA polarizable force field and metadynamics on GPU platform.

Science.gov (United States)

Peng, Xiangda; Zhang, Yuebin; Chu, Huiying; Li, Guohui

2016-03-05

The free energy calculation library PLUMED has been incorporated into the OpenMM simulation toolkit, with the purpose to perform enhanced sampling MD simulations using the AMOEBA polarizable force field on GPU platform. Two examples, (I) the free energy profile of water pair separation (II) alanine dipeptide dihedral angle free energy surface in explicit solvent, are provided here to demonstrate the accuracy and efficiency of our implementation. The converged free energy profiles could be obtained within an affordable MD simulation time when the AMOEBA polarizable force field is employed. Moreover, the free energy surfaces estimated using the AMOEBA polarizable force field are in agreement with those calculated from experimental data and ab initio methods. Hence, the implementation in this work is reliable and would be utilized to study more complicated biological phenomena in both an accurate and efficient way. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.
A novel method for predicting the power outputs of wave energy converters

Science.gov (United States)

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.
Optimization of the energy response of radiographic films by Monte Carlo method

Energy Technology Data Exchange (ETDEWEB)

Moslehi, A. [Physics Department, Faculty of Science, Arak University, Shariati Square, Arak 38156 (Iran, Islamic Republic of); Hamidi, S., E-mail: s-hamidi@araku.ac.i [Physics Department, Faculty of Science, Arak University, Shariati Square, Arak 38156 (Iran, Islamic Republic of); Raisali, G. [Radiation Application Research School, Nuclear Science and Technology Research Institute, Atomic Energy Organization of Iran (Iran, Islamic Republic of); Gheshlaghi, F. [Film Badge Dosimetry Laboratory, National Radiation Protection Department, Iranian Nuclear Regulatory Authority, Atomic Energy Organization of Iran (Iran, Islamic Republic of)

2010-01-15

In the present work a simple model for calculation of the energy response of radiographic films was introduced. According to the model the energy response of a radiographic film is directly proportional to the optical density on the film and thus to the number of developed grains in the emulsion. The model was simulated by Monte Carlo method using MCNP code and the relative energy response of Kodak type 2 film under a few filters of A.E.R.E./R.P.S. film badge was calculated. The simulated responses were in agreement with the experimental data in the region of 30 keV-1.5 MeV. In the next stage a multi-element filter was simulated to optimize the energy response in the above energies. The energy response varied by 25% between 40 keV and 1.5 MeV. So the dose received by the film is equivalent to the desired true dose and there would be no need to the correction factors.
Optimization of the energy response of radiographic films by Monte Carlo method

International Nuclear Information System (INIS)

Moslehi, A.; Hamidi, S.; Raisali, G.; Gheshlaghi, F.

2010-01-01

In the present work a simple model for calculation of the energy response of radiographic films was introduced. According to the model the energy response of a radiographic film is directly proportional to the optical density on the film and thus to the number of developed grains in the emulsion. The model was simulated by Monte Carlo method using MCNP code and the relative energy response of Kodak type 2 film under a few filters of A.E.R.E./R.P.S. film badge was calculated. The simulated responses were in agreement with the experimental data in the region of 30 keV-1.5 MeV. In the next stage a multi-element filter was simulated to optimize the energy response in the above energies. The energy response varied by 25% between 40 keV and 1.5 MeV. So the dose received by the film is equivalent to the desired true dose and there would be no need to the correction factors.
Study on low-energy sputtering near the threshold energy by molecular dynamics simulations

Directory of Open Access Journals (Sweden)

C. Yan

2012-09-01

Full Text Available Using molecular dynamics simulation, we have studied the low-energy sputtering at the energies near the sputtering threshold. Different projectile-target combinations of noble metal atoms (Cu, Ag, Au, Ni, Pd, and Pt are simulated in the range of incident energy from 0.1 to 200 eV. It is found that the threshold energies for sputtering are different for the cases of M1 < M2 and M1 ≥ M2, where M1 and M2 are atomic mass of projectile and target atoms, respectively. The sputtering yields are found to have a linear dependence on the reduced incident energy, but the dependence behaviors are different for the both cases. The two new formulas are suggested to describe the energy dependences of the both cases by fitting the simulation results with the determined threshold energies. With the study on the energy dependences of sticking probabilities and traces of the projectiles and recoils, we propose two different mechanisms to describe the sputtering behavior of low-energy atoms near the threshold energy for the cases of M1 < M2 and M1 ≥ M2, respectively.
A novel dual energy method for enhanced quantitative computed tomography

Science.gov (United States)

Emami, A.; Ghadiri, H.; Rahmim, A.; Ay, M. R.

2018-01-01

Accurate assessment of bone mineral density (BMD) is critically important in clinical practice, and conveniently enabled via quantitative computed tomography (QCT). Meanwhile, dual-energy QCT (DEQCT) enables enhanced detection of small changes in BMD relative to single-energy QCT (SEQCT). In the present study, we aimed to investigate the accuracy of QCT methods, with particular emphasis on a new dual-energy approach, in comparison to single-energy and conventional dual-energy techniques. We used a sinogram-based analytical CT simulator to model the complete chain of CT data acquisitions, and assessed performance of SEQCT and different DEQCT techniques in quantification of BMD. We demonstrate a 120% reduction in error when using a proposed dual-energy Simultaneous Equation by Constrained Least-squares method, enabling more accurate bone mineral measurements.
A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein

Directory of Open Access Journals (Sweden)

Mingyuan Xu

2018-05-01

Full Text Available A force balanced generalized molecular fractionation with conjugate caps (FB-GMFCC method is proposed for ab initio molecular dynamic simulation of proteins. In this approach, the energy of the protein is computed by a linear combination of the QM energies of individual residues and molecular fragments that account for the two-body interaction of hydrogen bond between backbone peptides. The atomic forces on the caped H atoms were corrected to conserve the total force of the protein. Using this approach, ab initio molecular dynamic simulation of an Ace-(ALA9-NME linear peptide showed the conservation of the total energy of the system throughout the simulation. Further a more robust 110 ps ab initio molecular dynamic simulation was performed for a protein with 56 residues and 862 atoms in explicit water. Compared with the classical force field, the ab initio molecular dynamic simulations gave better description of the geometry of peptide bonds. Although further development is still needed, the current approach is highly efficient, trivially parallel, and can be applied to ab initio molecular dynamic simulation study of large proteins.
On theory and simulation of heaving-buoy wave-energy converters with control

Energy Technology Data Exchange (ETDEWEB)

Eidsmoen, H.

1995-12-01

Heaving-buoy wave-energy converters with control were studied. The buoy is small compared to the wavelength. The resonance bandwidth is then narrow and the energy conversion in irregular waves can be significantly increased if the oscillatory motion of the device can be actively controlled, and the power output from the converter will vary less with time than the wave power transport. A system of two concentric cylinders of the same radius, oscillating in heave only, is analysed in the frequency-domain. The mathematical model can be used to study a tight-moored buoy, as well as a buoy reacting against a submerged body. The knowledge of the frequency-domain hydrodynamic parameters is used to develop frequency-domain and time-domain mathematical models of heaving-buoy wave energy converters. The main emphasis is on using control to maximize the energy production and to protect the machinery of the wave-energy converter in very large waves. Three different methods are used to study control. (1) In the frequency-domain explicit analytical expressions for the optimum oscillation are found, assuming a continuous sinusoidal control force, and from these expressions the optimum time-domain oscillation can be determined. (2) The second method uses optimal control theory, using a control variable as the instrument for the optimisation. Unlike the first method, this method can include non-linearities. But this method gives numerical time series for the state variables and the control variable rather than analytical expressions for the optimum oscillation. (3) The third method is time-domain simulation. Non-linear forces are included, but the method only gives the response of the system to a given incident wave. How the different methods can be used to develop real-time control is discussed. Simulations are performed for a tight-moored heaving-buoy converter with a high-pressure hydraulic system for energy production and motion control. 147 refs., 38 figs., 22 tabs.
The Simulation of the Recharging Method Based on Solar Radiation for an Implantable Biosensor.

Science.gov (United States)

Li, Yun; Song, Yong; Kong, Xianyue; Li, Maoyuan; Zhao, Yufei; Hao, Qun; Gao, Tianxin

2016-09-10

A method of recharging implantable biosensors based on solar radiation is proposed. Firstly, the models of the proposed method are developed. Secondly, the recharging processes based on solar radiation are simulated using Monte Carlo (MC) method and the energy distributions of sunlight within the different layers of human skin have been achieved and discussed. Finally, the simulation results are verified experimentally, which indicates that the proposed method will contribute to achieve a low-cost, convenient and safe method for recharging implantable biosensors.
Scalable Methods for Eulerian-Lagrangian Simulation Applied to Compressible Multiphase Flows

Science.gov (United States)

Zwick, David; Hackl, Jason; Balachandar, S.

2017-11-01

Multiphase flows can be found in countless areas of physics and engineering. Many of these flows can be classified as dispersed two-phase flows, meaning that there are solid particles dispersed in a continuous fluid phase. A common technique for simulating such flow is the Eulerian-Lagrangian method. While useful, this method can suffer from scaling issues on larger problem sizes that are typical of many realistic geometries. Here we present scalable techniques for Eulerian-Lagrangian simulations and apply it to the simulation of a particle bed subjected to expansion waves in a shock tube. The results show that the methods presented here are viable for simulation of larger problems on modern supercomputers. This material is based upon work supported by the National Science Foundation Graduate Research Fellowship under Grant No. DGE-1315138. This work was supported in part by the U.S. Department of Energy under Contract No. DE-NA0002378.
Relative solvation free energies calculated using an ab initio QM/MM-based free energy perturbation method: dependence of results on simulation length.

Science.gov (United States)

Reddy, M Rami; Erion, Mark D

2009-12-01

Molecular dynamics (MD) simulations in conjunction with thermodynamic perturbation approach was used to calculate relative solvation free energies of five pairs of small molecules, namely; (1) methanol to ethane, (2) acetone to acetamide, (3) phenol to benzene, (4) 1,1,1 trichloroethane to ethane, and (5) phenylalanine to isoleucine. Two studies were performed to evaluate the dependence of the convergence of these calculations on MD simulation length and starting configuration. In the first study, each transformation started from the same well-equilibrated configuration and the simulation length was varied from 230 to 2,540 ps. The results indicated that for transformations involving small structural changes, a simulation length of 860 ps is sufficient to obtain satisfactory convergence. In contrast, transformations involving relatively large structural changes, such as phenylalanine to isoleucine, require a significantly longer simulation length (>2,540 ps) to obtain satisfactory convergence. In the second study, the transformation was completed starting from three different configurations and using in each case 860 ps of MD simulation. The results from this study suggest that performing one long simulation may be better than averaging results from three different simulations using a shorter simulation length and three different starting configurations.
Water Energy Simulation Toolset

Energy Technology Data Exchange (ETDEWEB)

2017-05-17

The Water-Energy Simulation Toolset (WEST) is an interactive simulation model that helps visualize impacts of different stakeholders on water quantity and quality of a watershed. The case study is applied for the Snake River Basin with the fictional name Cutthroat River Basin. There are four groups of stakeholders of interest: hydropower, agriculture, flood control, and environmental protection. Currently, the quality component depicts nitrogen-nitrate contaminant. Users can easily interact with the model by changing certain inputs (climate change, fertilizer inputs, etc.) to observe the change over the entire system. Users can also change certain parameters to test their management policy.
Examining ion channel properties using free-energy methods.

Science.gov (United States)

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.
Molecular dynamics simulations and free energy calculations on the enzyme 4-hydroxyphenylpyruvate dioxygenase.

Science.gov (United States)

De Beer, Stephanie B A; Glättli, Alice; Hutzler, Johannes; Vermeulen, Nico P E; Oostenbrink, Chris

2011-07-30

4-Hydroxyphenylpyruvate dioxygenase is a relevant target in both pharmaceutical and agricultural research. We report on molecular dynamics simulations and free energy calculations on this enzyme, in complex with 12 inhibitors for which experimental affinities were determined. We applied the thermodynamic integration approach and the more efficient one-step perturbation. Even though simulations seem well converged and both methods show excellent agreement between them, the correlation with the experimental values remains poor. We investigate the effect of slight modifications on the charge distribution of these highly conjugated systems and find that accurate models can be obtained when using improved force field parameters. This study gives insight into the applicability of free energy methods and current limitations in force field parameterization. Copyright © 2011 Wiley Periodicals, Inc.
A fast mollified impulse method for biomolecular atomistic simulations

Energy Technology Data Exchange (ETDEWEB)

Fath, L., E-mail: lukas.fath@kit.edu [Institute for App. and Num. Mathematics, Karlsruhe Institute of Technology (Germany); Hochbruck, M., E-mail: marlis.hochbruck@kit.edu [Institute for App. and Num. Mathematics, Karlsruhe Institute of Technology (Germany); Singh, C.V., E-mail: chandraveer.singh@utoronto.ca [Department of Materials Science & Engineering, University of Toronto (Canada)

2017-03-15

Classical integration methods for molecular dynamics are inherently limited due to resonance phenomena occurring at certain time-step sizes. The mollified impulse method can partially avoid this problem by using appropriate filters based on averaging or projection techniques. However, existing filters are computationally expensive and tedious in implementation since they require either analytical Hessians or they need to solve nonlinear systems from constraints. In this work we follow a different approach based on corotation for the construction of a new filter for (flexible) biomolecular simulations. The main advantages of the proposed filter are its excellent stability properties and ease of implementation in standard softwares without Hessians or solving constraint systems. By simulating multiple realistic examples such as peptide, protein, ice equilibrium and ice–ice friction, the new filter is shown to speed up the computations of long-range interactions by approximately 20%. The proposed filtered integrators allow step sizes as large as 10 fs while keeping the energy drift less than 1% on a 50 ps simulation.
Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic

Science.gov (United States)

Jakobtorweihen, S.; Zuniga, A. Chaides; Ingram, T.; Gerlach, T.; Keil, F. J.; Smirnova, I.

2014-07-01

Quantitative predictions of biomembrane/water partition coefficients are important, as they are a key property in pharmaceutical applications and toxicological studies. Molecular dynamics (MD) simulations are used to calculate free energy profiles for different solutes in lipid bilayers. How to calculate partition coefficients from these profiles is discussed in detail and different definitions of partition coefficients are compared. Importantly, it is shown that the calculated coefficients are in quantitative agreement with experimental results. Furthermore, we compare free energy profiles from MD simulations to profiles obtained by the recent method COSMOmic, which is an extension of the conductor-like screening model for realistic solvation to micelles and biomembranes. The free energy profiles from these molecular methods are in good agreement. Additionally, solute orientations calculated with MD and COSMOmic are compared and again a good agreement is found. Four different solutes are investigated in detail: 4-ethylphenol, propanol, 5-phenylvaleric acid, and dibenz[a,h]anthracene, whereby the latter belongs to the class of polycyclic aromatic hydrocarbons. The convergence of the free energy profiles from biased MD simulations is discussed and the results are shown to be comparable to equilibrium MD simulations. For 5-phenylvaleric acid the influence of the carboxyl group dihedral angle on free energy profiles is analyzed with MD simulations.

Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic

International Nuclear Information System (INIS)

Jakobtorweihen, S.; Ingram, T.; Gerlach, T.; Smirnova, I.; Zuniga, A. Chaides; Keil, F. J.

2014-01-01

Quantitative predictions of biomembrane/water partition coefficients are important, as they are a key property in pharmaceutical applications and toxicological studies. Molecular dynamics (MD) simulations are used to calculate free energy profiles for different solutes in lipid bilayers. How to calculate partition coefficients from these profiles is discussed in detail and different definitions of partition coefficients are compared. Importantly, it is shown that the calculated coefficients are in quantitative agreement with experimental results. Furthermore, we compare free energy profiles from MD simulations to profiles obtained by the recent method COSMOmic, which is an extension of the conductor-like screening model for realistic solvation to micelles and biomembranes. The free energy profiles from these molecular methods are in good agreement. Additionally, solute orientations calculated with MD and COSMOmic are compared and again a good agreement is found. Four different solutes are investigated in detail: 4-ethylphenol, propanol, 5-phenylvaleric acid, and dibenz[a,h]anthracene, whereby the latter belongs to the class of polycyclic aromatic hydrocarbons. The convergence of the free energy profiles from biased MD simulations is discussed and the results are shown to be comparable to equilibrium MD simulations. For 5-phenylvaleric acid the influence of the carboxyl group dihedral angle on free energy profiles is analyzed with MD simulations
Two methods for decreasing the flexibility gap in national energy systems

International Nuclear Information System (INIS)

Batas Bjelić, Ilija; Rajaković, Nikola; Krajačić, Goran; Duić, Neven

2016-01-01

More variable renewable energy sources and energy efficiency measures create an additional flexibility gap and require a novel energy planning method for sustainable national energy systems. The firstly presented method uses only EnergyPLAN tool in order to decrease the flexibility gap in a national energy system. Generic Optimization program (GenOpt"®) is an optimization program for the minimization of a cost function that is evaluated by an external simulation program, such as EnergyPLAN, which was used as the second method in this research. Successful strategies to decrease the flexibility gap are verified on the case of the Serbian national energy system using two methods for its structure design: (1) the iterative method, based on heuristics and manual procedure of using only EnergyPLAN, and (2) the optimization method, based on soft-linking of EnergyPLAN with GenOpt"®. The latter method, named EPOPT (EnergyPlan-genOPT), found the solution for the structure of the sustainable national energy system at the total cost of 8190 M€, while the iterative method was only able to find solutions at the cost in the range of 8251–8598 M€ by targeting only one sustainability goal. The advantages of the EPOPT method are its accuracy, user-friendliness and minimal costs, are valuable for planners. - Highlights: • Heuristic and optimization method for sustainable national energy system structure. • The same input assumptions resulting in different energy system structure. • Both methods are successful in decreasing of the flexibility gap. • The EPOPT method advantages are in the speed, accuracy and planner comfort. • Advanced method for the sustainable national energy policy planning.
Methods for simulating turbulent phase screen

International Nuclear Information System (INIS)

Zhang Jianzhu; Zhang Feizhou; Wu Yi

2012-01-01

Some methods for simulating turbulent phase screen are summarized, and their characteristics are analyzed by calculating the phase structure function, decomposing phase screens into Zernike polynomials, and simulating laser propagation in the atmosphere. Through analyzing, it is found that, the turbulent high-frequency components are well contained by those phase screens simulated by the FFT method, but the low-frequency components are little contained. The low-frequency components are well contained by screens simulated by Zernike method, but the high-frequency components are not contained enough. The high frequency components contained will be improved by increasing the order of the Zernike polynomial, but they mainly lie in the edge-area. Compared with the two methods above, the fractal method is a better method to simulate turbulent phase screens. According to the radius of the focal spot and the variance of the focal spot jitter, there are limitations in the methods except the fractal method. Combining the FFT and Zernike method or combining the FFT method and self-similar theory to simulate turbulent phase screens is an effective and appropriate way. In general, the fractal method is probably the best way. (authors)
Energy evaluation of a bio-inspired gait modulation method for quadrupedal locomotion.

Science.gov (United States)

Fukuoka, Yasuhiro; Fukino, Kota; Habu, Yasushi; Mori, Yoshikazu

2015-08-04

We have proposed a bio-inspired gait modulation method, by means of which a simulated quadruped model can successfully perform smooth, autonomous gait transitions from a walk to a trot to a gallop, as observed in animals. The model is equipped with a rhythm generator called a central pattern generator (CPG) for each leg. The lateral neighbouring CPGs are mutually and inhibitorily coupled, and the CPG network is hardwired to produce a trot. Adding only the simple feedback of body tilt to each CPG, which was based on input from the postural reflex, led to the emergence of un-programmed walking and galloping at low and high speeds, respectively. Although this autonomous gait transition was a consequence of postural adaptation, it coincidentally also resulted in the minimization of energy consumption, as observed in real animals. In simulations at a variety of constant speeds the energy cost was lower for walking at low speeds and for galloping at high speeds than it was for trotting. Moreover, each gait transition occurred at the optimal speed, such that the model minimised its energy consumption. Thus, gait transitions in simulations that included the bio-inspired gait modulation method were similar to those observed in animals, even from the perspective of energy consumption. This method should therefore be a preferred choice for motion generation and control in biomimetic quadrupedal locomotion.
Dynamical simulation of heavy ion collisions; VUU and QMD method

International Nuclear Information System (INIS)

Niita, Koji

1992-01-01

We review two simulation methods based on the Vlasov-Uehling-Uhlenbeck (VUU) equation and Quantum Molecular Dynamics (QMD), which are the most widely accepted theoretical framework for the description of intermediate-energy heavy-ion reactions. We show some results of the calculations and compare them with the experimental data. (author)
Validation of the intrinsic spatial efficiency method for non cylindrical homogeneous sources using MC simulation

Energy Technology Data Exchange (ETDEWEB)

Ortiz-Ramírez, Pablo, E-mail: rapeitor@ug.uchile.cl; Ruiz, Andrés [Departamento de Física, Facultad de Ciencias, Universidad de Chile (Chile)

2016-07-07

The Monte Carlo simulation of the gamma spectroscopy systems is a common practice in these days. The most popular softwares to do this are MCNP and Geant4 codes. The intrinsic spatial efficiency method is a general and absolute method to determine the absolute efficiency of a spectroscopy system for any extended sources, but this was only demonstrated experimentally for cylindrical sources. Due to the difficulty that the preparation of sources with any shape represents, the simplest way to do this is by the simulation of the spectroscopy system and the source. In this work we present the validation of the intrinsic spatial efficiency method for sources with different geometries and for photons with an energy of 661.65 keV. In the simulation the matrix effects (the auto-attenuation effect) are not considered, therefore these results are only preliminaries. The MC simulation is carried out using the FLUKA code and the absolute efficiency of the detector is determined using two methods: the statistical count of Full Energy Peak (FEP) area (traditional method) and the intrinsic spatial efficiency method. The obtained results show total agreement between the absolute efficiencies determined by the traditional method and the intrinsic spatial efficiency method. The relative bias is lesser than 1% in all cases.
A method for assessing buildings’ energy efficiency by dynamic simulation and experimental activity

International Nuclear Information System (INIS)

Pisello, Anna Laura; Goretti, Michele; Cotana, Franco

2012-01-01

Highlights: ► We propose a new methodology for the evaluation of buildings’ thermal-energetic performance. ► We express year-round performance by an appropriate objective function. ► The procedure allows to translate dynamic simulation results into buildings’ energy guidelines. ► The proposed index shows an important correlation with indoor thermal comfort international index DH. -- Abstract: Buildings’ thermal-energetic assessment and the relative proposal of new technical solutions applied to both summer and winter analyses has a strategic role in increasing the year-round performance of buildings. Buildings’ dynamic analysis is by now a well-established procedure to study effective building energy performance given real climate considerations. Then in this work, a concise and effective methodology for analyzing buildings’ thermal performance in a dynamic environment is proposed and applied to different case studies, consisting of single-family residential buildings’ prototypes. This procedure is aimed to define different performance levels by proper non-dimensional indexes named thermal deviation indexes (TDI). These indexes values could express in a concise way buildings’ thermal behavior, different optimization strategies impact, sensitivity analysis results. Buildings’ prototypes representing the case studies are three free-floating houses where the architectural shape role and the sensitivity of different envelope features are analyzed, also supported by experimental results regarding envelope properties measured on existing residential buildings in Italy. The three prototypes are respectively designed to optimize summer or winter energy performance or to represent the typical Italian house before and after energy efficiency regulation is implemented. To better define the important envelope parameters necessary to calibrate the numerical models, experimental activities are conducted. In particular, thermal insulation level and roof
Simulation of wing-body junction flows with hybrid RANS/LES methods

International Nuclear Information System (INIS)

Fu Song; Xiao Zhixiang; Chen Haixin; Zhang Yufei; Huang Jingbo

2007-01-01

In this paper, flows past two wing-body junctions, the Rood at zero angle of attack and NASA TN D-712 at 12.5 o angle of attack, are investigated with two Reynolds-Averaged Navier-Stokes (RANS) and large eddy simulation (LES) hybrid methods. One is detached eddy simulation (DES) and the other is delayed-DES, both are based on a weakly nonlinear two-equation k-ω model. While the RANS method can predict the mean flow behaviours reasonably accurately, its performance for the turbulent kinetic energy and shear stress, as compared with available experimental data, is not satisfactory. DES, through introducing a length scale in the dissipation terms of the turbulent kinetic energy equation, delivers flow separation, a vortex or the onset of vortex breakdown too early. DDES, with its delayed effect, shows a great improvement in flow structures and turbulence characteristics, and agrees well with measurements
Scenario simulation based assessment of subsurface energy storage

Science.gov (United States)

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
Computer simulation of high energy displacement cascades

International Nuclear Information System (INIS)

Heinisch, H.L.

1990-01-01

A methodology developed for modeling many aspects of high energy displacement cascades with molecular level computer simulations is reviewed. The initial damage state is modeled in the binary collision approximation (using the MARLOWE computer code), and the subsequent disposition of the defects within a cascade is modeled with a Monte Carlo annealing simulation (the ALSOME code). There are few adjustable parameters, and none are set to physically unreasonable values. The basic configurations of the simulated high energy cascades in copper, i.e., the number, size and shape of damage regions, compare well with observations, as do the measured numbers of residual defects and the fractions of freely migrating defects. The success of these simulations is somewhat remarkable, given the relatively simple models of defects and their interactions that are employed. The reason for this success is that the behavior of the defects is very strongly influenced by their initial spatial distributions, which the binary collision approximation adequately models. The MARLOWE/ALSOME system, with input from molecular dynamics and experiments, provides a framework for investigating the influence of high energy cascades on microstructure evolution. (author)
ExRET-Opt: An automated exergy/exergoeconomic simulation framework for building energy retrofit analysis and design optimisation

International Nuclear Information System (INIS)

García Kerdan, Iván; Raslan, Rokia; Ruyssevelt, Paul; Morillón Gálvez, David

2017-01-01

Highlights: • Development of a building retrofit-oriented exergoeconomic-based optimisation tool. • A new exergoeconomic cost-benefit indicator is developed for design comparison. • Thermodynamic and thermal comfort variables used as constraints and/or objectives. • Irreversibilities and exergetic cost for end-use processes are substantially reduced. • Robust methodology that should be pursued in everyday building retrofit practice. - Abstract: Energy simulation tools have a major role in the assessment of building energy retrofit (BER) measures. Exergoeconomic analysis and optimisation is a common practice in sectors such as the power generation and chemical processes, aiding engineers to obtain more energy-efficient and cost-effective energy systems designs. ExRET-Opt, a retrofit-oriented modular-based dynamic simulation framework has been developed by embedding a comprehensive exergy/exergoeconomic calculation method into a typical open-source building energy simulation tool (EnergyPlus). The aim of this paper is to show the decomposition of ExRET-Opt by presenting modules, submodules and subroutines used for the framework’s development as well as verify the outputs with existing research data. In addition, the possibility to perform multi-objective optimisation analysis based on genetic-algorithms combined with multi-criteria decision making methods was included within the simulation framework. This addition could potentiate BER design teams to perform quick exergy/exergoeconomic optimisation, in order to find opportunities for thermodynamic improvements along the building’s active and passive energy systems. The enhanced simulation framework is tested using a primary school building as a case study. Results demonstrate that the proposed simulation framework provide users with thermodynamic efficient and cost-effective designs, even under tight thermodynamic and economic constraints, suggesting its use in everyday BER practice.
Application of direct simulation Monte Carlo method for analysis of AVLIS evaporation process

International Nuclear Information System (INIS)

Nishimura, Akihiko

1995-01-01

The computation code of the direct simulation Monte Carlo (DSMC) method was developed in order to analyze the atomic vapor evaporation in atomic vapor laser isotope separation (AVLIS). The atomic excitation temperatures of gadolinium atom were calculated for the model with five low lying states. Calculation results were compared with the experiments obtained by laser absorption spectroscopy. Two types of DSMC simulations which were different in inelastic collision procedure were carried out. It was concluded that the energy transfer was forbidden unless the total energy of the colliding atoms exceeds a threshold value. (author)
A simulation study on proton computed tomography (CT) stopping power accuracy using dual energy CT scans as benchmark

DEFF Research Database (Denmark)

Hansen, David Christoffer; Seco, Joao; Sørensen, Thomas Sangild

2015-01-01

Background. Accurate stopping power estimation is crucial for treatment planning in proton therapy, and the uncertainties in stopping power are currently the largest contributor to the employed dose margins. Dual energy x-ray computed tomography (CT) (clinically available) and proton CT (in...... development) have both been proposed as methods for obtaining patient stopping power maps. The purpose of this work was to assess the accuracy of proton CT using dual energy CT scans of phantoms to establish reference accuracy levels. Material and methods. A CT calibration phantom and an abdomen cross section...... phantom containing inserts were scanned with dual energy and single energy CT with a state-of-the-art dual energy CT scanner. Proton CT scans were simulated using Monte Carlo methods. The simulations followed the setup used in current prototype proton CT scanners and included realistic modeling...
Kinematics and simulation methods to determine the target thickness

International Nuclear Information System (INIS)

Rosales, P.; Aguilar, E.F.; Martinez Q, E.

2001-01-01

Making use of the kinematics and of the particles energy loss two methods for calculating the thickness of a target are described. Through a computer program and other of simulation in which parameters obtained experimentally are used. Several values for a 12 C target thickness were obtained. It is presented a comparison of the obtained values with each one of the used programs. (Author)
Testing simulation and structural models with applications to energy demand

Science.gov (United States)

Wolff, Hendrik

2007-12-01

theory. Both results would not necessarily be achieved using standard econometric methods. The final chapter "Daylight Time and Energy" uses a quasi-experiment to evaluate a popular energy conservation policy: we challenge the conventional wisdom that extending Daylight Saving Time (DST) reduces energy demand. Using detailed panel data on half-hourly electricity consumption, prices, and weather conditions from four Australian states we employ a novel 'triple-difference' technique to test the electricity-saving hypothesis. We show that the extension failed to reduce electricity demand and instead increased electricity prices. We also apply the most sophisticated electricity simulation model available in the literature to the Australian data. We find that prior simulation models significantly overstate electricity savings. Our results suggest that extending DST will fail as an instrument to save energy resources.
Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method

International Nuclear Information System (INIS)

Zeng Xiancheng; Hu Hao; Hu Xiangqian; Yang Weitao

2009-01-01

A quantum mechanical/molecular mechanical minimum free energy path (QM/MM-MFEP) method was developed to calculate the redox free energies of large systems in solution with greatly enhanced efficiency for conformation sampling. The QM/MM-MFEP method describes the thermodynamics of a system on the potential of mean force surface of the solute degrees of freedom. The molecular dynamics (MD) sampling is only carried out with the QM subsystem fixed. It thus avoids 'on-the-fly' QM calculations and thus overcomes the high computational cost in the direct QM/MM MD sampling. In the applications to two metal complexes in aqueous solution, the new QM/MM-MFEP method yielded redox free energies in good agreement with those calculated from the direct QM/MM MD method. Two larger biologically important redox molecules, lumichrome and riboflavin, were further investigated to demonstrate the efficiency of the method. The enhanced efficiency and uncompromised accuracy are especially significant for biochemical systems. The QM/MM-MFEP method thus provides an efficient approach to free energy simulation of complex electron transfer reactions.
Integration of Building energy and energy supply simulations for low-energy district heating supply to energy-efficient buildings

DEFF Research Database (Denmark)

Dalla Rosa, Alessandro

2012-01-01

The future will demand implementation of C02 neutral communities, the consequences being a far more complex design of the whole energy system, since the future energy infrastructures will be dynamic and climate responsive systems. Software able to work with such level of complexity is at present...... a missing link in the development. In this paper is demonstrated how a link between a dynamic Building Simulation Programme (BSP) and a simulation program for District Heating (DH) networks can give important information during the design phase. By using a BSP it is possible to analyze the influence...... of the human behaviour regarding the building and link the results to the simulation program for DH networks. The results show that human behaviour can lead to 50% higher heating demand and 60% higher peak loads than expected according to reference values in standardized calculation of energy demand...
A modeling method for hybrid energy behaviors in flexible machining systems

International Nuclear Information System (INIS)

Li, Yufeng; He, Yan; Wang, Yan; Wang, Yulin; Yan, Ping; Lin, Shenlong

2015-01-01

Increasingly environmental and economic pressures have led to great concerns regarding the energy consumption of machining systems. Understanding energy behaviors of flexible machining systems is a prerequisite for improving energy efficiency of these systems. This paper proposes a modeling method to predict energy behaviors in flexible machining systems. The hybrid energy behaviors not only depend on the technical specification related of machine tools and workpieces, but are significantly affected by individual production scenarios. In the method, hybrid energy behaviors are decomposed into Structure-related energy behaviors, State-related energy behaviors, Process-related energy behaviors and Assignment-related energy behaviors. The modeling method for the hybrid energy behaviors is proposed based on Colored Timed Object-oriented Petri Net (CTOPN). The former two types of energy behaviors are modeled by constructing the structure of CTOPN, whist the latter two types of behaviors are simulated by applying colored tokens and associated attributes. Machining on two workpieces in the experimental workshop were undertaken to verify the proposed modeling method. The results showed that the method can provide multi-perspective transparency on energy consumption related to machine tools, workpieces as well as production management, and is particularly suitable for flexible manufacturing system when frequent changes in machining systems are often encountered. - Highlights: • Energy behaviors in flexible machining systems are modeled in this paper. • Hybrid characteristics of energy behaviors are examined from multiple viewpoints. • Flexible modeling method CTOPN is used to predict the hybrid energy behaviors. • This work offers a multi-perspective transparency on energy consumption
Achieving informed decision-making for net zero energy buildings design using building performance simulation tools

NARCIS (Netherlands)

Attia, S.G.; Gratia, E.; De Herde, A.; Hensen, J.L.M.

2013-01-01

Building performance simulation (BPS) is the basis for informed decision-making of Net Zero Energy Buildings (NZEBs) design. This paper aims to investigate the use of building performance simulation tools as a method of informing the design decision of NZEBs. The aim of this study is to evaluate the
Thermochemical Fragment Energy Method for Biomolecules: Application to a Collagen Model Peptide.

Science.gov (United States)

Suárez, Ernesto; Díaz, Natalia; Suárez, Dimas

2009-06-09

Herein, we first review different methodologies that have been proposed for computing the quantum mechanical (QM) energy and other molecular properties of large systems through a linear combination of subsystem (fragment) energies, which can be computed using conventional QM packages. Particularly, we emphasize the similarities among the different methods that can be considered as variants of the multibody expansion technique. Nevertheless, on the basis of thermochemical arguments, we propose yet another variant of the fragment energy methods, which could be useful for, and readily applicable to, biomolecules using either QM or hybrid quantum mechanical/molecular mechanics methods. The proposed computational scheme is applied to investigate the stability of a triple-helical collagen model peptide. To better address the actual applicability of the fragment QM method and to properly compare with experimental data, we compute average energies by carrying out single-point fragment QM calculations on structures generated by a classical molecular dynamics simulation. The QM calculations are done using a density functional level of theory combined with an implicit solvent model. Other free-energy terms such as attractive dispersion interactions or thermal contributions are included using molecular mechanics. The importance of correcting both the intermolecular and intramolecular basis set superposition error (BSSE) in the QM calculations is also discussed in detail. On the basis of the favorable comparison of our fragment-based energies with experimental data and former theoretical results, we conclude that the fragment QM energy strategy could be an interesting addition to the multimethod toolbox for biomolecular simulations in order to investigate those situations (e.g., interactions with metal clusters) that are beyond the range of applicability of common molecular mechanics methods.

Analysis of Plane-Parallel Electron Beam Propagation in Different Media by Numerical Simulation Methods

Science.gov (United States)

Miloichikova, I. A.; Bespalov, V. I.; Krasnykh, A. A.; Stuchebrov, S. G.; Cherepennikov, Yu. M.; Dusaev, R. R.

2018-04-01

Simulation by the Monte Carlo method is widely used to calculate the character of ionizing radiation interaction with substance. A wide variety of programs based on the given method allows users to choose the most suitable package for solving computational problems. In turn, it is important to know exactly restrictions of numerical systems to avoid gross errors. Results of estimation of the feasibility of application of the program PCLab (Computer Laboratory, version 9.9) for numerical simulation of the electron energy distribution absorbed in beryllium, aluminum, gold, and water for industrial, research, and clinical beams are presented. The data obtained using programs ITS and Geant4 being the most popular software packages for solving the given problems and the program PCLab are presented in the graphic form. A comparison and an analysis of the results obtained demonstrate the feasibility of application of the program PCLab for simulation of the absorbed energy distribution and dose of electrons in various materials for energies in the range 1-20 MeV.
GEANT4 simulations for low energy proton computerized tomography

International Nuclear Information System (INIS)

Milhoretto, Edney; Schelin, Hugo R.; Setti, Joao A.P.; Denyak, Valery; Paschuk, Sergei A.; Evseev, Ivan G.; Assis, Joaquim T. de; Yevseyeva, O.; Lopes, Ricardo T.; Vinagre Filho, Ubirajara M.

2010-01-01

This work presents the recent results of computer simulations for the low energy proton beam tomographic scanner installed at the cyclotron CV-28 of IEN/CNEN. New computer simulations were performed in order to adjust the parameters of previous simulation within the first experimental results and to understand some specific effects that affected the form of the final proton energy spectra. To do this, the energy and angular spread of the initial proton beam were added, and the virtual phantom geometry was specified more accurately in relation to the real one. As a result, a more realistic view on the measurements was achieved.
GEANT4 simulations for low energy proton computerized tomography

Energy Technology Data Exchange (ETDEWEB)

Milhoretto, Edney [Federal University of Technology-Parana, UTFPR, Av. Sete de Setembro 3165, Curitiba-PR (Brazil); Schelin, Hugo R. [Federal University of Technology-Parana, UTFPR, Av. Sete de Setembro 3165, Curitiba-PR (Brazil)], E-mail: schelin@utfpr.edu.br; Setti, Joao A.P.; Denyak, Valery; Paschuk, Sergei A. [Federal University of Technology-Parana, UTFPR, Av. Sete de Setembro 3165, Curitiba-PR (Brazil); Evseev, Ivan G.; Assis, Joaquim T. de; Yevseyeva, O. [Polytechnic Institute/UERJ, Rua Alberto Rangel s/n, N. Friburgo, RJ, Brazil 28630-050 (Brazil); Lopes, Ricardo T. [Nuclear Instr. Lab./COPPE/UFRJ, Av. Horacio Macedo 2030, Rio de Janeiro-RJ (Brazil); Vinagre Filho, Ubirajara M. [Institute of Nuclear Engineering-IEN/CNEN, Rua Helio de Almeida 75, Rio de Janeiro-RJ (Brazil)

2010-04-15

This work presents the recent results of computer simulations for the low energy proton beam tomographic scanner installed at the cyclotron CV-28 of IEN/CNEN. New computer simulations were performed in order to adjust the parameters of previous simulation within the first experimental results and to understand some specific effects that affected the form of the final proton energy spectra. To do this, the energy and angular spread of the initial proton beam were added, and the virtual phantom geometry was specified more accurately in relation to the real one. As a result, a more realistic view on the measurements was achieved.
Long-time atomistic simulations with the Parallel Replica Dynamics method

Science.gov (United States)

Perez, Danny

Molecular Dynamics (MD) -- the numerical integration of atomistic equations of motion -- is a workhorse of computational materials science. Indeed, MD can in principle be used to obtain any thermodynamic or kinetic quantity, without introducing any approximation or assumptions beyond the adequacy of the interaction potential. It is therefore an extremely powerful and flexible tool to study materials with atomistic spatio-temporal resolution. These enviable qualities however come at a steep computational price, hence limiting the system sizes and simulation times that can be achieved in practice. While the size limitation can be efficiently addressed with massively parallel implementations of MD based on spatial decomposition strategies, allowing for the simulation of trillions of atoms, the same approach usually cannot extend the timescales much beyond microseconds. In this article, we discuss an alternative parallel-in-time approach, the Parallel Replica Dynamics (ParRep) method, that aims at addressing the timescale limitation of MD for systems that evolve through rare state-to-state transitions. We review the formal underpinnings of the method and demonstrate that it can provide arbitrarily accurate results for any definition of the states. When an adequate definition of the states is available, ParRep can simulate trajectories with a parallel speedup approaching the number of replicas used. We demonstrate the usefulness of ParRep by presenting different examples of materials simulations where access to long timescales was essential to access the physical regime of interest and discuss practical considerations that must be addressed to carry out these simulations. Work supported by the United States Department of Energy (U.S. DOE), Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division.
Quantum control with NMR methods: Application to quantum simulations

International Nuclear Information System (INIS)

Negrevergne, Camille

2002-01-01

Manipulating information according to quantum laws allows improvements in the efficiency of the way we treat certain problems. Liquid state Nuclear Magnetic Resonance methods allow us to initialize, manipulate and read the quantum state of a system of coupled spins. These methods have been used to realize an experimental small Quantum Information Processor (QIP) able to process information through around hundred elementary operations. One of the main themes of this work was to design, optimize and validate reliable RF-pulse sequences used to 'program' the QIP. Such techniques have been used to run a quantum simulation algorithm for anionic systems. Some experimental results have been obtained on the determination of Eigen energies and correlation function for a toy problem consisting of fermions on a lattice, showing an experimental proof of principle for such quantum simulations. (author) [fr
Effect of energy-regenerative braking on electric vehicle battery thermal management and control method based on simulation investigation

International Nuclear Information System (INIS)

Huang, Jingying; Qin, Datong; Peng, Zhiyuan

2015-01-01

Highlights: • A two-degree-of-freedom lumped thermal model is developed for battery. • The battery thermal model is integrated with vehicle driving model. • Real-time battery thermal responses is obtained. • Active control of current by regenerative braking ratio adjustment is proposed. • More energy is recovered with smaller battery temperature rise. - Abstract: Battery thermal management is important for the safety and reliability of electric vehicle. Based on the parameters obtained from battery hybrid pulse power characterization test, a two-degree-of-freedom lumped thermal model is established. The battery model is then integrated with vehicle driving model to simulate real-time battery thermal responses. An active control method is proposed to reduce heat generation due to regenerative braking. The proposed control method not only subjects to the braking safety regulation, but also adjusts the regenerative braking ratio through a fuzzy controller. By comparing with other regenerative braking scenarios, the effectiveness of the proposed strategy has been validated. According to the results, the proposed control strategy suppresses battery temperature rise by modifying the charge current due to regenerative braking. The overlarge components of current are filtered out whereas the small ones are magnified. Therefore, with smaller battery temperature rise, more energy is recovered. Compared to the traditional passive heat dissipating, the proposed active methodology is feasible and provides a novel solution for electric vehicle battery thermal management.
Assignment of Side-Chain Conformation Using Adiabatic Energy Mapping, Free Energy Perturbation, and Molecular Dynamic Simulations

DEFF Research Database (Denmark)

Frimurer, Thomas M.; Günther, Peter H.; Sørensen, Morten Dahl

1999-01-01

adiabatic mapping, conformational change, essentialdynamics, free energy simulations, Kunitz type inhibitor *ga3(VI)......adiabatic mapping, conformational change, essentialdynamics, free energy simulations, Kunitz type inhibitor *ga3(VI)...
Fully nonlinear time-domain simulation of a backward bent duct buoy floating wave energy converter using an acceleration potential method

Directory of Open Access Journals (Sweden)

Kyoung-Rok Lee

2013-12-01

Full Text Available A floating Oscillating Water Column (OWC wave energy converter, a Backward Bent Duct Buoy (BBDB, was simulated using a state-of-the-art, two-dimensional, fully-nonlinear Numerical Wave Tank (NWT technique. The hydrodynamic performance of the floating OWC device was evaluated in the time domain. The acceleration potential method, with a full-updated kernel matrix calculation associated with a mode decomposition scheme, was implemented to obtain accurate estimates of the hydrodynamic force and displacement of a freely floating BBDB. The developed NWT was based on the potential theory and the boundary element method with constant panels on the boundaries. The mixed Eulerian-Lagrangian (MEL approach was employed to capture the nonlinear free surfaces inside the chamber that interacted with a pneumatic pressure, induced by the time-varying airflow velocity at the air duct. A special viscous damping was applied to the chamber free surface to represent the viscous energy loss due to the BBDB's shape and motions. The viscous damping coefficient was properly selected using a comparison of the experimental data. The calculated surface elevation, inside and outside the chamber, with a tuned viscous damping correlated reasonably well with the experimental data for various incident wave conditions. The conservation of the total wave energy in the computational domain was confirmed over the entire range of wave frequencies.
Evaluation of null-point detection methods on simulation data

Science.gov (United States)

Olshevsky, Vyacheslav; Fu, Huishan; Vaivads, Andris; Khotyaintsev, Yuri; Lapenta, Giovanni; Markidis, Stefano

2014-05-01

We model the measurements of artificial spacecraft that resemble the configuration of CLUSTER propagating in the particle-in-cell simulation of turbulent magnetic reconnection. The simulation domain contains multiple isolated X-type null-points, but the majority are O-type null-points. Simulations show that current pinches surrounded by twisted fields, analogous to laboratory pinches, are formed along the sequences of O-type nulls. In the simulation, the magnetic reconnection is mainly driven by the kinking of the pinches, at spatial scales of several ion inertial lentghs. We compute the locations of magnetic null-points and detect their type. When the satellites are separated by the fractions of ion inertial length, as it is for CLUSTER, they are able to locate both the isolated null-points, and the pinches. We apply the method to the real CLUSTER data and speculate how common are pinches in the magnetosphere, and whether they play a dominant role in the dissipation of magnetic energy.
Computational Fluid Dynamics and Building Energy Performance Simulation

DEFF Research Database (Denmark)

Nielsen, Peter V.; Tryggvason, Tryggvi

An interconnection between a building energy performance simulation program and a Computational Fluid Dynamics program (CFD) for room air distribution will be introduced for improvement of the predictions of both the energy consumption and the indoor environment. The building energy performance...
Comparison between two braking control methods integrating energy recovery for a two-wheel front driven electric vehicle

International Nuclear Information System (INIS)

Itani, Khaled; De Bernardinis, Alexandre; Khatir, Zoubir; Jammal, Ahmad

2016-01-01

Highlights: • Comparison between two braking methods for an EV maximizing the energy recovery. • Wheels slip ratio control based on robust sliding mode and ECE R13 control methods. • Regenerative braking control strategy. • Energy recovery of a HESS with respect to road surface type and road condition. - Abstract: This paper presents the comparison between two braking methods for a two-wheel front driven Electric Vehicle maximizing the energy recovery on the Hybrid Energy Storage System. The first method consists in controlling the wheels slip ratio while braking using a robust sliding mode controller. The second method will be based on ECE R13H constraints for an M1 passenger vehicle. The vehicle model used for simulation is a simplified five degrees of freedom model. It is driven by two 30 kW permanent magnet synchronous motor (PMSM) recovering energy during braking phases. Several simulation results for extreme braking conditions will be performed and compared on various road type surfaces using Matlab/Simulink®. For an initial speed of 80 km/h, simulation results demonstrate that the difference of energy recovery efficiency between the two control braking methods is beneficial to the ECE constraints control method and it can vary from 3.7% for high friction road type to 11.2% for medium friction road type. At low friction road type, the difference attains 6.6% due to different reasons treated in the paper. The stability deceleration is also discussed and detailed.
Teaching simulator for divulgation of the nuclear energy

International Nuclear Information System (INIS)

Ortega B, M.G.; Gutierrez F, R.

2003-01-01

To solicitude of the authorities of the 'Universum' sciences museum of the UNAM, it develops a highly interactive computational system, to provide of information to the population in general about basic principles, uses and benefits of the nuclear energy. The objective is to achieve a better understanding and acceptance of the nuclear technology in our country. The system allows the visualization and simulation of nuclear processes as well as of its applications. The system is divided in three levels: basic, intermediate and simulation. In the basic level multimedia information is included on diverse basic concepts of the nuclear energy. The intermediate level includes the description and operation of some systems of the Laguna Verde nuclear power plant (CNLV). Finally the simulation level contains representative scenarios that the user can control by means of virtual control panels of the main systems of the CNLV. Inside the system a part of interactive games is included with the purpose that the user remembers with more easiness all the concepts and advantages of the nuclear energy mentioned during the previous levels. The system contributes, by means of the development of multimedia computational tools and of simulation, to the popularization of the use and applications of the nuclear energy in Mexico. (Author)
A Biologically Inspired Energy-Efficient Duty Cycle Design Method for Wireless Sensor Networks

Directory of Open Access Journals (Sweden)

Jie Zhou

2017-01-01

Full Text Available The recent success of emerging wireless sensor networks technology has encouraged researchers to develop new energy-efficient duty cycle design algorithm in this field. The energy-efficient duty cycle design problem is a typical NP-hard combinatorial optimization problem. In this paper, we investigate an improved elite immune evolutionary algorithm (IEIEA strategy to optimize energy-efficient duty cycle design scheme and monitored area jointly to enhance the network lifetimes. Simulation results show that the network lifetime of the proposed IEIEA method increased compared to the other two methods, which means that the proposed method improves the full coverage constraints.
Combining optimisation and simulation in an energy systems analysis of a Swedish iron foundry

International Nuclear Information System (INIS)

Mardan, Nawzad; Klahr, Roger

2012-01-01

To face global competition, and also reduce environmental and climate impact, industry-wide changes are needed, especially regarding energy use, which is closely related to global warming. Energy efficiency is therefore an essential task for the future as it has a significant impact on both business profits and the environment. For the analysis of possible changes in industrial production processes, and to choose what changes should be made, various modelling tools can be used as a decision support. This paper uses two types of energy analysis tool: Discrete Event Simulation (DES) and Energy Systems Optimisation (ESO). The aim of this study is to describe how a DES and an ESO tool can be combined. A comprehensive five-step approach is proposed for reducing system costs and making a more robust production system. A case study representing a new investment in part of a Swedish iron foundry is also included to illustrate the method's use. The method described in this paper is based on the use of the DES program QUEST and the ESO tool reMIND. The method combination itself is generic, i.e. other similar programs can be used as well with some adjustments and adaptations. The results from the case study show that when different boundary conditions are used the result obtained from the simulation tools is not optimum, in other words, the result shows only a feasible solution and not the best way to run the factory. It is therefore important to use the optimisation tool in such cases in order to obtain the optimum operating strategy. By using the optimisation tool a substantial amount of resources can be saved. The results also show that the combination of optimisation and simulation tools is useful to provide very detailed information about how the system works and to predict system behaviour as well as to minimise the system cost. -- Highlights: ► This study describes how a simulation and an optimisation tool can be combined. ► A case study representing a new
Investigation of Compton scattering correction methods in cardiac SPECT by Monte Carlo simulations

International Nuclear Information System (INIS)

Silva, A.M. Marques da; Furlan, A.M.; Robilotta, C.C.

2001-01-01

The goal of this work was the use of Monte Carlo simulations to investigate the effects of two scattering correction methods: dual energy window (DEW) and dual photopeak window (DPW), in quantitative cardiac SPECT reconstruction. MCAT torso-cardiac phantom, with 99m Tc and non-uniform attenuation map was simulated. Two different photopeak windows were evaluated in DEW method: 15% and 20%. Two 10% wide subwindows centered symmetrically within the photopeak were used in DPW method. Iterative ML-EM reconstruction with modified projector-backprojector for attenuation correction was applied. Results indicated that the choice of the scattering and photopeak windows determines the correction accuracy. For the 15% window, fitted scatter fraction gives better results than k = 0.5. For the 20% window, DPW is the best method, but it requires parameters estimation using Monte Carlo simulations. (author)
Methods of the Water-Energy-Food Nexus

Directory of Open Access Journals (Sweden)

Aiko Endo

2015-10-01

Full Text Available This paper focuses on a collection of methods that can be used to analyze the water-energy-food (WEF nexus. We classify these methods as qualitative or quantitative for interdisciplinary and transdisciplinary research approaches. The methods for interdisciplinary research approaches can be used to unify a collection of related variables, visualize the research problem, evaluate the issue, and simulate the system of interest. Qualitative methods are generally used to describe the nexus in the region of interest, and include primary research methods such as Questionnaire Surveys, as well as secondary research methods such as Ontology Engineering and Integrated Maps. Quantitative methods for examining the nexus include Physical Models, Benefit-Cost Analysis (BCA, Integrated Indices, and Optimization Management Models. The authors discuss each of these methods in the following sections, along with accompanying case studies from research sites in Japan and the Philippines. Although the case studies are specific to two regions, these methods could be applicable to other areas, with appropriate calibration.
Analysis of Monte Carlo methods for the simulation of photon transport

International Nuclear Information System (INIS)

Carlsson, G.A.; Kusoffsky, L.

1975-01-01

In connection with the transport of low-energy photons (30 - 140 keV) through layers of water of different thicknesses, various aspects of Monte Carlo methods are examined in order to improve their effectivity (to produce statistically more reliable results with shorter computer times) and to bridge the gap between more physical methods and more mathematical ones. The calculations are compared with results of experiments involving the simulation of photon transport, using direct methods and collision density ones (J.S.)
Atomistic simulations of materials: Methods for accurate potentials and realistic time scales

Science.gov (United States)

Tiwary, Pratyush

This thesis deals with achieving more realistic atomistic simulations of materials, by developing accurate and robust force-fields, and algorithms for practical time scales. I develop a formalism for generating interatomic potentials for simulating atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high-energy collisions. This is done by fitting against an extensive database of ab initio results, as well as to experimental measurements for mixed oxide nuclear fuels. The applicability of these interactions to a variety of mixed environments beyond the fitting domain is also assessed. The employed formalism makes these potentials applicable across all interatomic distances without the need for any ambiguous splining to the well-established short-range Ziegler-Biersack-Littmark universal pair potential. We expect these to be reliable potentials for carrying out damage simulations (and molecular dynamics simulations in general) in nuclear fuels of varying compositions for all relevant atomic collision energies. A hybrid stochastic and deterministic algorithm is proposed that while maintaining fully atomistic resolution, allows one to achieve milliseconds and longer time scales for several thousands of atoms. The method exploits the rare event nature of the dynamics like other such methods, but goes beyond them by (i) not having to pick a scheme for biasing the energy landscape, (ii) providing control on the accuracy of the boosted time scale, (iii) not assuming any harmonic transition state theory (HTST), and (iv) not having to identify collective coordinates or interesting degrees of freedom. The method is validated by calculating diffusion constants for vacancy-mediated diffusion in iron metal at low temperatures, and comparing against brute-force high temperature molecular dynamics. We also calculate diffusion constants for vacancy diffusion in tantalum metal, where we compare against low-temperature HTST as well
Estimation of numerical uncertainty in computational fluid dynamics simulations of a passively controlled wave energy converter

DEFF Research Database (Denmark)

Wang, Weizhi; Wu, Minghao; Palm, Johannes

2018-01-01

for almost linear incident waves. First, we show that the computational fluid dynamics simulations have acceptable agreement to experimental data. We then present a verification and validation study focusing on the solution verification covering spatial and temporal discretization, iterative and domain......The wave loads and the resulting motions of floating wave energy converters are traditionally computed using linear radiation–diffraction methods. Yet for certain cases such as survival conditions, phase control and wave energy converters operating in the resonance region, more complete...... dynamics simulations have largely been overlooked in the wave energy sector. In this article, we apply formal verification and validation techniques to computational fluid dynamics simulations of a passively controlled point absorber. The phase control causes the motion response to be highly nonlinear even...
Fast Reliability Assessing Method for Distribution Network with Distributed Renewable Energy Generation

Science.gov (United States)

Chen, Fan; Huang, Shaoxiong; Ding, Jinjin; Ding, Jinjin; Gao, Bo; Xie, Yuguang; Wang, Xiaoming

2018-01-01

This paper proposes a fast reliability assessing method for distribution grid with distributed renewable energy generation. First, the Weibull distribution and the Beta distribution are used to describe the probability distribution characteristics of wind speed and solar irradiance respectively, and the models of wind farm, solar park and local load are built for reliability assessment. Then based on power system production cost simulation probability discretization and linearization power flow, a optimal power flow objected with minimum cost of conventional power generation is to be resolved. Thus a reliability assessment for distribution grid is implemented fast and accurately. The Loss Of Load Probability (LOLP) and Expected Energy Not Supplied (EENS) are selected as the reliability index, a simulation for IEEE RBTS BUS6 system in MATLAB indicates that the fast reliability assessing method calculates the reliability index much faster with the accuracy ensured when compared with Monte Carlo method.

Relative Free Energies for Hydration of Monovalent Ions from QM and QM/MM Simulations.

Science.gov (United States)

Lev, Bogdan; Roux, Benoît; Noskov, Sergei Yu

2013-09-10

Methods directly evaluating the hydration structure and thermodynamics of physiologically relevant cations (Na(+), K(+), Cl(-), etc.) have wide ranging applications in the fields of inorganic, physical, and biological chemistry. All-atom simulations based on accurate potential energy surfaces appear to offer a viable option for assessing the chemistry of ion solvation. Although MD and free energy simulations of ion solvation with classical force fields have proven their usefulness, a number of challenges still remain. One of them is the difficulty of force field benchmarking and validation against structural and thermodynamic data obtained for a condensed phase. Hybrid quantum mechanical/molecular mechanical (QM/MM) models combined with sampling algorithms have the potential to provide an accurate solvation model and to incorporate the effects from the surrounding, which is often missing in gas-phase ab initio computations. Herein, we report the results from QM/MM free energy simulations of Na(+)/K(+) and Cl(-)/Br(-) hydration where we simultaneously characterized the relative thermodynamics of ion solvation and changes in the solvation structure. The Flexible Inner Region Ensemble Separator (FIRES) method was used to impose a spatial separation between QM region and the outer sphere of solvent molecules treated with the CHARMM27 force field. FEP calculations based on QM/MM simulations utilizing the CHARMM/deMon2k interface were performed with different basis set combinations for K(+)/Na(+) and Cl(-)/Br(-) perturbations to establish the dependence of the computed free energies on the basis set level. The dependence of the computed relative free energies on the size of the QM and MM regions is discussed. The current methodology offers an accurate description of structural and thermodynamic aspects of the hydration of alkali and halide ions in neat solvents and can be used to obtain thermodynamic data on ion solvation in condensed phase along with underlying
Visualizing Energy on Target: Molecular Dynamics Simulations

Science.gov (United States)

2017-12-01

ARL-TR-8234 ● DEC 2017 US Army Research Laboratory Visualizing Energy on Target: Molecular Dynamics Simulations by DeCarlos E...return it to the originator. ARL-TR-8234● DEC 2017 US Army Research Laboratory Visualizing Energy on Target: Molecular Dynamics...REPORT TYPE Technical Report 3. DATES COVERED (From - To) 1 October 2015–30 September 2016 4. TITLE AND SUBTITLE Visualizing Energy on Target
Optimization of the energy production for the Baghdara hydropower plant in Afghanistan using simulated annealing; Optimierung der Energieerzeugung fuer das Wasserkraftwerk Baghdara in Afghanistan mit simulated annealing

Energy Technology Data Exchange (ETDEWEB)

Ayros, E.; Hildebrandt, H.; Peissner, K. [Fichtner GmbH und Co. KG, Stuttgart (Germany). Wasserbau und Wasserkraftwerke; Bardossy, A. [Stuttgart Univ. (Germany). Inst. fuer Wasserbau

2008-07-01

Simulated Annealing (SA) is an optimization method analogous to the thermodynamic method and is a new alternative for optimising the energy production of hydropower systems with storage capabilities. The SA-Algorithm is presented here and it was applied for the maximization of the energy production of the Baghdara hydropower plant in Afghanistan. The results were also compared with a non-linear optimization method NLP. (orig.)
GEM simulation methods development

International Nuclear Information System (INIS)

Tikhonov, V.; Veenhof, R.

2002-01-01

A review of methods used in the simulation of processes in gas electron multipliers (GEMs) and in the accurate calculation of detector characteristics is presented. Such detector characteristics as effective gas gain, transparency, charge collection and losses have been calculated and optimized for a number of GEM geometries and compared with experiment. A method and a new special program for calculations of detector macro-characteristics such as signal response in a real detector readout structure, and spatial and time resolution of detectors have been developed and used for detector optimization. A detailed development of signal induction on readout electrodes and electronics characteristics are included in the new program. A method for the simulation of charging-up effects in GEM detectors is described. All methods show good agreement with experiment
Reliability Verification of DBE Environment Simulation Test Facility by using Statistics Method

International Nuclear Information System (INIS)

Jang, Kyung Nam; Kim, Jong Soeg; Jeong, Sun Chul; Kyung Heum

2011-01-01

In the nuclear power plant, all the safety-related equipment including cables under the harsh environment should perform the equipment qualification (EQ) according to the IEEE std 323. There are three types of qualification methods including type testing, operating experience and analysis. In order to environmentally qualify the safety-related equipment using type testing method, not analysis or operation experience method, the representative sample of equipment, including interfaces, should be subjected to a series of tests. Among these tests, Design Basis Events (DBE) environment simulating test is the most important test. DBE simulation test is performed in DBE simulation test chamber according to the postulated DBE conditions including specified high-energy line break (HELB), loss of coolant accident (LOCA), main steam line break (MSLB) and etc, after thermal and radiation aging. Because most DBE conditions have 100% humidity condition, in order to trace temperature and pressure of DBE condition, high temperature steam should be used. During DBE simulation test, if high temperature steam under high pressure inject to the DBE test chamber, the temperature and pressure in test chamber rapidly increase over the target temperature. Therefore, the temperature and pressure in test chamber continue fluctuating during the DBE simulation test to meet target temperature and pressure. We should ensure fairness and accuracy of test result by confirming the performance of DBE environment simulation test facility. In this paper, in order to verify reliability of DBE environment simulation test facility, statistics method is used
Simulation of tendon energy storage in pedaling

DEFF Research Database (Denmark)

Rasmussen, John; Damsgaard, Michael; Christensen, Søren Tørholm

2001-01-01

The role of elastic energy stored in tendons during pedaling is investigated by means of numerical simulation using the AnyBody body modeling system. The loss of metabolic energy due to tendon elasticity is computed and compared to the mechanical work involved in the process. The AnyBody simulati...
Simulation of vacancy migration energy in Cu under high strain

International Nuclear Information System (INIS)

Sato, K.; Yoshiie, T.; Satoh, Y.; Xu, Q.; Kiritani, M.

2003-01-01

The activation energy for the migration of vacancies in Cu under high strain was calculated by computer simulation using static methods. The migration energy of vacancies was 0.98 eV in the absence of deformation. It varied with the migration direction and stress direction because the distance between a vacancy and its neighboring atoms changes by deformation. For example, the migration energy for the shortest migration distance was reduced to 9.6 and 39.4% of its initial value by 10% compression and 20% elongation, respectively, while that for the longest migration distance was raised to 171.7 by 20% elongation. If many vacancies are created during high-speed deformation, the lowering of migration energy enables vacancies to escape to sinks such as surfaces, even during the shorter deformation period. The critical strain rate above which the strain rate dependence of vacancy accumulation ceases to exist increases with the lowering of vacancy migration energy
Computer simulation to predict energy use, greenhouse gas emissions and costs for production of fluid milk using alternative processing methods

Science.gov (United States)

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...
Energy deposition by a 106Ru/106Rh eye applicator simulated using LEPTS, a low-energy particle track simulation

International Nuclear Information System (INIS)

Fuss, M.C.; Munoz, A.; Oller, J.C.; Blanco, F.; Williart, A.; Limao-Vieira, P.; Borge, M.J.G.; Tengblad, O.; Huerga, C.; Tellez, M.; Garcia, G.

2011-01-01

The present study introduces LEPTS, an event-by-event Monte Carlo programme, for simulating an ophthalmic 106 Ru/ 106 Rh applicator relevant in brachytherapy of ocular tumours. The distinctive characteristics of this code are the underlying radiation-matter interaction models that distinguish elastic and several kinds of inelastic collisions, as well as the use of mostly experimental input data. Special emphasis is placed on the treatment of low-energy electrons for generally being responsible for the deposition of a large portion of the total energy imparted to matter. - Highlights: → We present the Monte Carlo code LEPTS, a low-energy particle track simulation. → Carefully selected input data from 10 keV to 1 eV. → Application to an electron emitting Ru-106/Rh-106 plaque used in brachytherapy.
A reverse Monte Carlo method for deriving optical constants of solids from reflection electron energy-loss spectroscopy spectra

International Nuclear Information System (INIS)

Da, B.; Sun, Y.; Ding, Z. J.; Mao, S. F.; Zhang, Z. M.; Jin, H.; Yoshikawa, H.; Tanuma, S.

2013-01-01

A reverse Monte Carlo (RMC) method is developed to obtain the energy loss function (ELF) and optical constants from a measured reflection electron energy-loss spectroscopy (REELS) spectrum by an iterative Monte Carlo (MC) simulation procedure. The method combines the simulated annealing method, i.e., a Markov chain Monte Carlo (MCMC) sampling of oscillator parameters, surface and bulk excitation weighting factors, and band gap energy, with a conventional MC simulation of electron interaction with solids, which acts as a single step of MCMC sampling in this RMC method. To examine the reliability of this method, we have verified that the output data of the dielectric function are essentially independent of the initial values of the trial parameters, which is a basic property of a MCMC method. The optical constants derived for SiO 2 in the energy loss range of 8-90 eV are in good agreement with other available data, and relevant bulk ELFs are checked by oscillator strength-sum and perfect-screening-sum rules. Our results show that the dielectric function can be obtained by the RMC method even with a wide range of initial trial parameters. The RMC method is thus a general and effective method for determining the optical properties of solids from REELS measurements.
MCB. A continuous energy Monte Carlo burnup simulation code

International Nuclear Information System (INIS)

Cetnar, J.; Wallenius, J.; Gudowski, W.

1999-01-01

A code for integrated simulation of neutrinos and burnup based upon continuous energy Monte Carlo techniques and transmutation trajectory analysis has been developed. Being especially well suited for studies of nuclear waste transmutation systems, the code is an extension of the well validated MCNP transport program of Los Alamos National Laboratory. Among the advantages of the code (named MCB) is a fully integrated data treatment combined with a time-stepping routine that automatically corrects for burnup dependent changes in reaction rates, neutron multiplication, material composition and self-shielding. Fission product yields are treated as continuous functions of incident neutron energy, using a non-equilibrium thermodynamical model of the fission process. In the present paper a brief description of the code and applied methods are given. (author)
A method to generate equivalent energy spectra and filtration models based on measurement for multidetector CT Monte Carlo dosimetry simulations

International Nuclear Information System (INIS)

Turner, Adam C.; Zhang Di; Kim, Hyun J.; DeMarco, John J.; Cagnon, Chris H.; Angel, Erin; Cody, Dianna D.; Stevens, Donna M.; Primak, Andrew N.; McCollough, Cynthia H.; McNitt-Gray, Michael F.

2009-01-01

The purpose of this study was to present a method for generating x-ray source models for performing Monte Carlo (MC) radiation dosimetry simulations of multidetector row CT (MDCT) scanners. These so-called ''equivalent'' source models consist of an energy spectrum and filtration description that are generated based wholly on the measured values and can be used in place of proprietary manufacturer's data for scanner-specific MDCT MC simulations. Required measurements include the half value layers (HVL 1 and HVL 2 ) and the bowtie profile (exposure values across the fan beam) for the MDCT scanner of interest. Using these measured values, a method was described (a) to numerically construct a spectrum with the calculated HVLs approximately equal to those measured (equivalent spectrum) and then (b) to determine a filtration scheme (equivalent filter) that attenuates the equivalent spectrum in a similar fashion as the actual filtration attenuates the actual x-ray beam, as measured by the bowtie profile measurements. Using this method, two types of equivalent source models were generated: One using a spectrum based on both HVL 1 and HVL 2 measurements and its corresponding filtration scheme and the second consisting of a spectrum based only on the measured HVL 1 and its corresponding filtration scheme. Finally, a third type of source model was built based on the spectrum and filtration data provided by the scanner's manufacturer. MC simulations using each of these three source model types were evaluated by comparing the accuracy of multiple CT dose index (CTDI) simulations to measured CTDI values for 64-slice scanners from the four major MDCT manufacturers. Comprehensive evaluations were carried out for each scanner using each kVp and bowtie filter combination available. CTDI experiments were performed for both head (16 cm in diameter) and body (32 cm in diameter) CTDI phantoms using both central and peripheral measurement positions. Both equivalent source model types
Vibrational energy flow in the villin headpiece subdomain: Master equation simulations

Energy Technology Data Exchange (ETDEWEB)

Leitner, David M., E-mail: dml@unr.edu, E-mail: stock@physik.uni-freiburg.de [Department of Chemistry and Chemical Physics Program, University of Nevada, Reno, Nevada 89557 (United States); Freiburg Institute for Advanced Studies (FRIAS), University of Freiburg, Freiburg (Germany); Buchenberg, Sebastian; Brettel, Paul [Biomolecular Dynamics, Institute of Physics, University of Freiburg, Freiburg (Germany); Stock, Gerhard, E-mail: dml@unr.edu, E-mail: stock@physik.uni-freiburg.de [Freiburg Institute for Advanced Studies (FRIAS), University of Freiburg, Freiburg (Germany); Biomolecular Dynamics, Institute of Physics, University of Freiburg, Freiburg (Germany)

2015-02-21

We examine vibrational energy flow in dehydrated and hydrated villin headpiece subdomain HP36 by master equation simulations. Transition rates used in the simulations are obtained from communication maps calculated for HP36. In addition to energy flow along the main chain, we identify pathways for energy transport in HP36 via hydrogen bonding between residues quite far in sequence space. The results of the master equation simulations compare well with all-atom non-equilibrium simulations to about 1 ps following initial excitation of the protein, and quite well at long times, though for some residues we observe deviations between the master equation and all-atom simulations at intermediate times from about 1–10 ps. Those deviations are less noticeable for hydrated than dehydrated HP36 due to energy flow into the water.
Vibrational energy flow in the villin headpiece subdomain: Master equation simulations

International Nuclear Information System (INIS)

Leitner, David M.; Buchenberg, Sebastian; Brettel, Paul; Stock, Gerhard

2015-01-01

We examine vibrational energy flow in dehydrated and hydrated villin headpiece subdomain HP36 by master equation simulations. Transition rates used in the simulations are obtained from communication maps calculated for HP36. In addition to energy flow along the main chain, we identify pathways for energy transport in HP36 via hydrogen bonding between residues quite far in sequence space. The results of the master equation simulations compare well with all-atom non-equilibrium simulations to about 1 ps following initial excitation of the protein, and quite well at long times, though for some residues we observe deviations between the master equation and all-atom simulations at intermediate times from about 1–10 ps. Those deviations are less noticeable for hydrated than dehydrated HP36 due to energy flow into the water
Determination of parameters of the arc plasma of electrodynamic macro-particle accelerator by the method of simulation of surface energy losses

Energy Technology Data Exchange (ETDEWEB)

Djuric, Z.; Mihajlov, A.A. (Inst. of Physics, Belgrade (Yugoslavia))

1989-01-01

In the paper we have presented the model method of calculating electrical arc parameters in the macroparticles' electrodynamic accelerator at the given rail width and the given width between them. The method is based on energy losses simulation at the arc's boundary surfaces and is a modification of the one-dimensional version of Powell and Batteh's method. It has been shown that the proposed method is adequate for operative use and that it enables the determination of both macroscopic arc parameters - acceleration, length, electroconductivity, mean temperature and density of particles etc., as well as local arc plasma parameters. The values of these parameters are determined by numerical solutions of the self-consistent system of magnetic-hydrodynamic, material and thermodynamic equations, at the arc's given mass and muzzle voltage between rails. It has also been shown that the proposed method allows the comparison of one-, two- and three-dimensional arc approximations. In the present paper we have used the method assuming that arc plasma is at most doubly ionized and produced exclusively by copper atoms. (orig.).
MAESTRO: Methods and Advanced Equipment for Simulation and Treatment in Radio-Oncology

Science.gov (United States)

Barthe, Jean; Hugon, Régis; Nicolai, Jean Philippe

2007-12-01

The integrated project MAESTRO (Methods and Advanced Equipment for Simulation and Treatment in Radio-Oncology) under contract with the European Commission in life sciences FP6 (LSHC-CT-2004-503564), concerns innovative research to develop and validate in clinical conditions, advanced methods and equipment needed in cancer treatment for new modalities in high-conformal external radiotherapy using electrons, photons and protons beams of high energy.
Evaluation of Automated Model Calibration Techniques for Residential Building Energy Simulation

Energy Technology Data Exchange (ETDEWEB)

and Ben Polly, Joseph Robertson [National Renewable Energy Lab. (NREL), Golden, CO (United States); Polly, Ben [National Renewable Energy Lab. (NREL), Golden, CO (United States); Collis, Jon [Colorado School of Mines, Golden, CO (United States)

2013-09-01

This simulation study adapts and applies the general framework described in BESTEST-EX (Judkoff et al 2010) for self-testing residential building energy model calibration methods. BEopt/DOE-2.2 is used to evaluate four mathematical calibration methods in the context of monthly, daily, and hourly synthetic utility data for a 1960's-era existing home in a cooling-dominated climate. The home's model inputs are assigned probability distributions representing uncertainty ranges, random selections are made from the uncertainty ranges to define "explicit" input values, and synthetic utility billing data are generated using the explicit input values. The four calibration methods evaluated in this study are: an ASHRAE 1051-RP-based approach (Reddy and Maor 2006), a simplified simulated annealing optimization approach, a regression metamodeling optimization approach, and a simple output ratio calibration approach. The calibration methods are evaluated for monthly, daily, and hourly cases; various retrofit measures are applied to the calibrated models and the methods are evaluated based on the accuracy of predicted savings, computational cost, repeatability, automation, and ease of implementation.
Evaluation of Automated Model Calibration Techniques for Residential Building Energy Simulation

Energy Technology Data Exchange (ETDEWEB)

Robertson, J.; Polly, B.; Collis, J.

2013-09-01

This simulation study adapts and applies the general framework described in BESTEST-EX (Judkoff et al 2010) for self-testing residential building energy model calibration methods. BEopt/DOE-2.2 is used to evaluate four mathematical calibration methods in the context of monthly, daily, and hourly synthetic utility data for a 1960's-era existing home in a cooling-dominated climate. The home's model inputs are assigned probability distributions representing uncertainty ranges, random selections are made from the uncertainty ranges to define 'explicit' input values, and synthetic utility billing data are generated using the explicit input values. The four calibration methods evaluated in this study are: an ASHRAE 1051-RP-based approach (Reddy and Maor 2006), a simplified simulated annealing optimization approach, a regression metamodeling optimization approach, and a simple output ratio calibration approach. The calibration methods are evaluated for monthly, daily, and hourly cases; various retrofit measures are applied to the calibrated models and the methods are evaluated based on the accuracy of predicted savings, computational cost, repeatability, automation, and ease of implementation.
Detector Simulation: Data Treatment and Analysis Methods

CERN Document Server

Apostolakis, J

2011-01-01

Detector Simulation in 'Data Treatment and Analysis Methods', part of 'Landolt-Börnstein - Group I Elementary Particles, Nuclei and Atoms: Numerical Data and Functional Relationships in Science and Technology, Volume 21B1: Detectors for Particles and Radiation. Part 1: Principles and Methods'. This document is part of Part 1 'Principles and Methods' of Subvolume B 'Detectors for Particles and Radiation' of Volume 21 'Elementary Particles' of Landolt-Börnstein - Group I 'Elementary Particles, Nuclei and Atoms'. It contains the Section '4.1 Detector Simulation' of Chapter '4 Data Treatment and Analysis Methods' with the content: 4.1 Detector Simulation 4.1.1 Overview of simulation 4.1.1.1 Uses of detector simulation 4.1.2 Stages and types of simulation 4.1.2.1 Tools for event generation and detector simulation 4.1.2.2 Level of simulation and computation time 4.1.2.3 Radiation effects and background studies 4.1.3 Components of detector simulation 4.1.3.1 Geometry modeling 4.1.3.2 External fields 4.1.3.3 Intro...
Simulation of operation modes of isochronous cyclotron by a new interactive method

International Nuclear Information System (INIS)

Taraszkiewicz, R.; Talach, M.; Sulikowski, J.; Doruch, H.; Norys, T.; Sroka, A.; Kiyan, I.N.; )

2007-01-01

Operation mode simulation methods are based on selection of trim coil currents in the isochronous cyclotron for formation of the required magnetic field at a certain level of the main coil current. The traditional current selection method is based on finding a solution for all trim coils simultaneously. After setting the calculated operation mode, it is usually necessary to perform a control measurement of the magnetic field map and to repeat the calculation for a more accurate solution. The new current selection method is based on successively finding solutions for each particular trim coil. The trim coils are taken one by one in reverse order from the edge to the center of the isochronous cyclotron. The new operation mode simulation method is based on the new current selection method. The new method, as against the traditional one, includes iterative calculation of the kinetic energy at the extraction radius. A series of experiments on proton beam formation within the range of working acceleration radii at extraction energies from 32 to 59 MeV, which were carried out at the AIC144 multipurpose isochronous cyclotron (designed mainly for the eye melanoma treatment and production of radioisotopes) at the INP PAS (Cracow), showed that the new method makes unnecessary any control measurements of magnetic fields for getting the desired operation mode, which indicates a high accuracy of the calculation. (authors)

Application of Macro Response Monte Carlo method for electron spectrum simulation

International Nuclear Information System (INIS)

Perles, L.A.; Almeida, A. de

2007-01-01

During the past years several variance reduction techniques for Monte Carlo electron transport have been developed in order to reduce the electron computation time transport for absorbed dose distribution. We have implemented the Macro Response Monte Carlo (MRMC) method to evaluate the electron spectrum which can be used as a phase space input for others simulation programs. Such technique uses probability distributions for electron histories previously simulated in spheres (called kugels). These probabilities are used to sample the primary electron final state, as well as the creation secondary electrons and photons. We have compared the MRMC electron spectra simulated in homogeneous phantom against the Geant4 spectra. The results showed an agreement better than 6% in the spectra peak energies and that MRMC code is up to 12 time faster than Geant4 simulations
Design and simulation of maximum power point tracking (MPPT) system on solar module system using constant voltage (CV) method

Science.gov (United States)

Bhatara, Sevty Satria; Iskandar, Reza Fauzi; Kirom, M. Ramdlan

2016-02-01

Solar energy is one of renewable energy resource where needs a photovoltaic module to convert it into electrical energy. One of the problems on solar energy conversion is the process of battery charging. To improve efficiency of energy conversion, PV system needs another control method on battery charging called maximum power point tracking (MPPT). This paper report the study on charging optimation using constant voltage (CV) method. This method has a function of determining output voltage of the PV system on maximal condition, so PV system will always produce a maximal energy. A model represented a PV system with and without MPPT was developed using Simulink. PV system simulation showed a different outcome energy when different solar radiation and numbers of solar module were applied in the model. On the simulation of solar radiation 1000 W/m2, PV system with MPPT produces 252.66 Watt energy and PV system without MPPT produces 252.66 Watt energy. The larger the solar radiation, the greater the energy of PV modules was produced.
Zero-Point Energy Leakage in Quantum Thermal Bath Molecular Dynamics Simulations.

Science.gov (United States)

Brieuc, Fabien; Bronstein, Yael; Dammak, Hichem; Depondt, Philippe; Finocchi, Fabio; Hayoun, Marc

2016-12-13

The quantum thermal bath (QTB) has been presented as an alternative to path-integral-based methods to introduce nuclear quantum effects in molecular dynamics simulations. The method has proved to be efficient, yielding accurate results for various systems. However, the QTB method is prone to zero-point energy leakage (ZPEL) in highly anharmonic systems. This is a well-known problem in methods based on classical trajectories where part of the energy of the high-frequency modes is transferred to the low-frequency modes leading to a wrong energy distribution. In some cases, the ZPEL can have dramatic consequences on the properties of the system. Thus, we investigate the ZPEL by testing the QTB method on selected systems with increasing complexity in order to study the conditions and the parameters that influence the leakage. We also analyze the consequences of the ZPEL on the structural and vibrational properties of the system. We find that the leakage is particularly dependent on the damping coefficient and that increasing its value can reduce and, in some cases, completely remove the ZPEL. When using sufficiently high values for the damping coefficient, the expected energy distribution among the vibrational modes is ensured. In this case, the QTB method gives very encouraging results. In particular, the structural properties are well-reproduced. The dynamical properties should be regarded with caution although valuable information can still be extracted from the vibrational spectrum, even for large values of the damping term.
Building Energy Assessment and Computer Simulation Applied to Social Housing in Spain

Directory of Open Access Journals (Sweden)

Juan Aranda

2018-01-01

Full Text Available The actual energy consumption and simulated energy performance of a building usually differ. This gap widens in social housing, owing to the characteristics of these buildings and the consumption patterns of economically vulnerable households affected by energy poverty. The aim of this work is to characterise the energy poverty of the households that are representative of those residing in social housing, specifically in blocks of apartments in Southern Europe. The main variables that affect energy consumption and costs are analysed, and the models developed for software energy-performance simulations (which are applied to predict energy consumption in social housing are validated against actual energy-consumption values. The results demonstrate that this type of household usually lives in surroundings at a temperature below the average thermal comfort level. We have taken into account that a standard thermal comfort level may lead to significant differences between computer-aided energy building simulation and actual consumption data (which are 40–140% lower than simulated consumption. This fact is of integral importance, as we use computer simulation to predict building energy performance in social housing.
Monte Carlo simulation and gaussian broaden techniques for full energy peak of characteristic X-ray in EDXRF

International Nuclear Information System (INIS)

Li Zhe; Liu Min; Shi Rui; Wu Xuemei; Tuo Xianguo

2012-01-01

Background: Non-standard analysis (NSA) technique is one of the most important development directions of energy dispersive X-ray fluorescence (EDXRF). Purpose: This NSA technique is mainly based on Monte Carlo (MC) simulation and full energy peak broadening, which were studied preliminarily in this paper. Methods: A kind of MC model was established for Si-PIN based EDXRF setup, and the flux spectra were obtained for iron ore sample. Finally, the flux spectra were broadened by Gaussian broaden parameters calculated by a new method proposed in this paper, and the broadened spectra were compared with measured energy spectra. Results: MC method can be used to simulate EDXRF measurement, and can correct the matrix effects among elements automatically. Peak intensities can be obtained accurately by using the proposed Gaussian broaden technique. Conclusions: This study provided a key technique for EDXRF to achieve advanced NSA technology. (authors)
Exploring the ab initio/classical free energy perturbation method: The hydration free energy of water

International Nuclear Information System (INIS)

Sakane, Shinichi; Yezdimer, Eric M.; Liu, Wenbin; Barriocanal, Jose A.; Doren, Douglas J.; Wood, Robert H.

2000-01-01

The ab initio/classical free energy perturbation (ABC-FEP) method proposed previously by Wood et al. [J. Chem. Phys. 110, 1329 (1999)] uses classical simulations to calculate solvation free energies within an empirical potential model, then applies free energy perturbation theory to determine the effect of changing the empirical solute-solvent interactions to corresponding interactions calculated from ab initio methods. This approach allows accurate calculation of solvation free energies using an atomistic description of the solvent and solute, with interactions calculated from first principles. Results can be obtained at a feasible computational cost without making use of approximations such as a continuum solvent or an empirical cavity formation energy. As such, the method can be used far from ambient conditions, where the empirical parameters needed for approximate theories of solvation may not be available. The sources of error in the ABC-FEP method are the approximations in the ab initio method, the finite sample of configurations, and the classical solvent model. This article explores the accuracy of various approximations used in the ABC-FEP method by comparing to the experimentally well-known free energy of hydration of water at two state points (ambient conditions, and 973.15 K and 600 kg/m3). The TIP4P-FQ model [J. Chem. Phys. 101, 6141 (1994)] is found to be a reliable solvent model for use with this method, even at supercritical conditions. Results depend strongly on the ab initio method used: a gradient-corrected density functional theory is not adequate, but a localized MP2 method yields excellent agreement with experiment. Computational costs are reduced by using a cluster approximation, in which ab initio pair interaction energies are calculated between the solute and up to 60 solvent molecules, while multi-body interactions are calculated with only a small cluster (5 to 12 solvent molecules). Sampling errors for the ab initio contribution to
Calculation of the Local Free Energy Landscape in the Restricted Region by the Modified Tomographic Method.

Science.gov (United States)

Chen, Changjun

2016-03-31

The free energy landscape is the most important information in the study of the reaction mechanisms of the molecules. However, it is difficult to calculate. In a large collective variable space, a molecule must take a long time to obtain the sufficient sampling during the simulation. To save the calculation quantity, decreasing the sampling region and constructing the local free energy landscape is required in practice. However, the restricted region in the collective variable space may have an irregular shape. Simply restricting one or more collective variables of the molecule cannot satisfy the requirement. In this paper, we propose a modified tomographic method to perform the simulation. First, it divides the restricted region by some hyperplanes and connects the centers of hyperplanes together by a curve. Second, it forces the molecule to sample on the curve and the hyperplanes in the simulation and calculates the free energy data on them. Finally, all the free energy data are combined together to form the local free energy landscape. Without consideration of the area outside the restricted region, this free energy calculation can be more efficient. By this method, one can further optimize the path quickly in the collective variable space.
Rapid Convergence of Energy and Free Energy Profiles with Quantum Mechanical Size in Quantum Mechanical-Molecular Mechanical Simulations of Proton Transfer in DNA.

Science.gov (United States)

Das, Susanta; Nam, Kwangho; Major, Dan Thomas

2018-03-13

In recent years, a number of quantum mechanical-molecular mechanical (QM/MM) enzyme studies have investigated the dependence of reaction energetics on the size of the QM region using energy and free energy calculations. In this study, we revisit the question of QM region size dependence in QM/MM simulations within the context of energy and free energy calculations using a proton transfer in a DNA base pair as a test case. In the simulations, the QM region was treated with a dispersion-corrected AM1/d-PhoT Hamiltonian, which was developed to accurately describe phosphoryl and proton transfer reactions, in conjunction with an electrostatic embedding scheme using the particle-mesh Ewald summation method. With this rigorous QM/MM potential, we performed rather extensive QM/MM sampling, and found that the free energy reaction profiles converge rapidly with respect to the QM region size within ca. ±1 kcal/mol. This finding suggests that the strategy of QM/MM simulations with reasonably sized and selected QM regions, which has been employed for over four decades, is a valid approach for modeling complex biomolecular systems. We point to possible causes for the sensitivity of the energy and free energy calculations to the size of the QM region, and potential implications.
Workshop on data acquisition and trigger system simulations for high energy physics

Energy Technology Data Exchange (ETDEWEB)

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

International Nuclear Information System (INIS)

1992-01-01

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 ampersand The Design of a Queue for this Circuit; Fast Data Compression ampersand 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 ampersand Online Processing at the SSC; Planned Enhancements to MODSEM II ampersand SIMOBJECT -- an 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
Simulation and energy analysis of distributed electric heating system

Science.gov (United States)

Yu, Bo; Han, Shenchao; Yang, Yanchun; Liu, Mingyuan

2018-02-01

Distributed electric heating system assistssolar heating systemby using air-source heat pump. Air-source heat pump as auxiliary heat sourcecan make up the defects of the conventional solar thermal system can provide a 24 - hour high - efficiency work. It has certain practical value and practical significance to reduce emissions and promote building energy efficiency. Using Polysun software the system is simulated and compared with ordinary electric boiler heating system. The simulation results show that upon energy request, 5844.5kW energy is saved and 3135kg carbon - dioxide emissions are reduced and5844.5 kWhfuel and energy consumption is decreased with distributed electric heating system. Theeffect of conserving energy and reducing emissions using distributed electric heating systemis very obvious.
Modelling and simulation of an energy transport phenomenon in a solid-fluid mixture

International Nuclear Information System (INIS)

Costa, M.L.M.; Sampaio, R.; Gama, R.M.S. da.

1989-08-01

In the present work a model for a local description of the energy transfer phenomenon in a binary (solid-fluid) saturated mixture is proposed. The heat transfer in a saturated flow (through a porous medium) between two parallel plates is simulated by using the Finite Volumes Method. (author) [pt
Introducing renewable energy and industrial restructuring to reduce GHG emission: Application of a dynamic simulation model

International Nuclear Information System (INIS)

Song, Junnian; Yang, Wei; Higano, Yoshiro; Wang, Xian’en

2015-01-01

Highlights: • Renewable energy development is expanded and introduced into socioeconomic activities. • A dynamic optimization simulation model is developed based on input–output approach. • Regional economic, energy and environmental impacts are assessed dynamically. • Industrial and energy structure is adjusted optimally for GHG emission reduction. - Abstract: Specifying the renewable energy development as new energy industries to be newly introduced into current socioeconomic activities, this study develops a dynamic simulation model with input–output approach to make comprehensive assessment of the impacts on economic development, energy consumption and GHG emission under distinct levels of GHG emission constraints involving targeted GHG emission reduction policies (ERPs) and industrial restructuring. The model is applied to Jilin City to conduct 16 terms of dynamic simulation work with GRP as objective function subject to mass, value and energy balances aided by the extended input–output table with renewable energy industries introduced. Simulation results indicate that achievement of GHG emission reduction target is contributed by renewable energy industries, ERPs and industrial restructuring collectively, which reshape the terminal energy consumption structure with a larger proportion of renewable energy. Wind power, hydropower and biomass combustion power industries account for more in the power generation structure implying better industrial prospects. Mining, chemical, petroleum processing, non-metal, metal and thermal power industries are major targets for industrial restructuring. This method is crucial for understanding the role of renewable energy development in GHG mitigation efforts and other energy-related planning settings, allowing to explore the optimal level for relationships among all socioeconomic activities and facilitate to simultaneous pursuit of economic development, energy utilization and environmental preservation
MODELING SIMULATION AND PERFORMANCE STUDY OF GRIDCONNECTED PHOTOVOLTAIC ENERGY SYSTEM

OpenAIRE

Nagendra K; Karthik J; Keerthi Rao C; Kumar Raja Pemmadi

2017-01-01

This paper presents Modeling Simulation of grid connected Photovoltaic Energy System and performance study using MATLAB/Simulink. The Photovoltaic energy system is considered in three main parts PV Model, Power conditioning System and Grid interface. The Photovoltaic Model is inter-connected with grid through full scale power electronic devices. The simulation is conducted on the PV energy system at normal temperature and at constant load by using MATLAB.
Modeling and Simulation of Energy Recovery from a Photovoltaic ...

African Journals Online (AJOL)

Modeling and Simulation of Energy Recovery from a Photovoltaic Solar cell. ... Photovoltaic (PV) solar cell which converts solar energy directly into electrical energy is one of ... model of the solar panel which could represent the real systems.
MC 93 - Proceedings of the International Conference on Monte Carlo Simulation in High Energy and Nuclear Physics

Science.gov (United States)

Dragovitsch, Peter; Linn, Stephan L.; Burbank, Mimi

1994-01-01

The Table of Contents for the book is as follows: * Preface * Heavy Fragment Production for Hadronic Cascade Codes * Monte Carlo Simulations of Space Radiation Environments * Merging Parton Showers with Higher Order QCD Monte Carlos * An Order-αs Two-Photon Background Study for the Intermediate Mass Higgs Boson * GEANT Simulation of Hall C Detector at CEBAF * Monte Carlo Simulations in Radioecology: Chernobyl Experience * UNIMOD2: Monte Carlo Code for Simulation of High Energy Physics Experiments; Some Special Features * Geometrical Efficiency Analysis for the Gamma-Neutron and Gamma-Proton Reactions * GISMO: An Object-Oriented Approach to Particle Transport and Detector Modeling * Role of MPP Granularity in Optimizing Monte Carlo Programming * Status and Future Trends of the GEANT System * The Binary Sectioning Geometry for Monte Carlo Detector Simulation * A Combined HETC-FLUKA Intranuclear Cascade Event Generator * The HARP Nucleon Polarimeter * Simulation and Data Analysis Software for CLAS * TRAP -- An Optical Ray Tracing Program * Solutions of Inverse and Optimization Problems in High Energy and Nuclear Physics Using Inverse Monte Carlo * FLUKA: Hadronic Benchmarks and Applications * Electron-Photon Transport: Always so Good as We Think? Experience with FLUKA * Simulation of Nuclear Effects in High Energy Hadron-Nucleus Collisions * Monte Carlo Simulations of Medium Energy Detectors at COSY Jülich * Complex-Valued Monte Carlo Method and Path Integrals in the Quantum Theory of Localization in Disordered Systems of Scatterers * Radiation Levels at the SSCL Experimental Halls as Obtained Using the CLOR89 Code System * Overview of Matrix Element Methods in Event Generation * Fast Electromagnetic Showers * GEANT Simulation of the RMC Detector at TRIUMF and Neutrino Beams for KAON * Event Display for the CLAS Detector * Monte Carlo Simulation of High Energy Electrons in Toroidal Geometry * GEANT 3.14 vs. EGS4: A Comparison Using the DØ Uranium/Liquid Argon
Methane hydrate dissociation using inverted five-spot water flooding method in cubic hydrate simulator

International Nuclear Information System (INIS)

Li, Gang; Li, Xiao-Sen; Li, Bo; Wang, Yi

2014-01-01

The combination forms of the hydrate dissociation methods in different well systems are divided into 6 main patterns. Dissociation processes of methane hydrate in porous media using the inverted five-spot water flooding method (Pattern 4) are investigated by the experimental observation and numerical simulation. In situ methane hydrate is synthesized in the Cubic Hydrate Simulator (CHS), a 5.832-L cubic reactor. A center vertical well is used as the hot water injection well, while the four vertical wells at the corner are the gas and water production wells. The gas production begins simultaneously with the hot water injection, while after approximately 20 min of compression, the water begins to be produced. One of the common characteristics of the inverted five-spot water flooding method is that both the gas and water production rates decrease with the reduction of the hydrate dissociation rate. The evaluation of the energy efficiency ratio might indicate the inverted five-spot water flooding as a promising gas producing method from the hydrate reservoir. - Highlights: • A three-dimensional 5.8-L cubic pressure vessel is developed. • Gas production of hydrate using inverted five-spot flooding method is studied. • Water/gas production rate and energy efficiency ratio are evaluated. • Temperature distributions of numerical simulation and experiment agree well. • Hydrate dissociation process is a moving boundary problem in this study
SIMULATION OF THE SYSTEMS WITH RENEWABLE ENERGY SOURCES USING HOMER SOFTWARE

Directory of Open Access Journals (Sweden)

FIRINCĂ S.D.

2015-12-01

Full Text Available This paper simulates by using the Homer software, distributed energy systems with capacity below 1 MW. Among the renewable energy sources are used wind and solar energy. For photovoltaic panels, we are considering two situations: fixed panels, oriented at 45 ° and panels with tracking system with two axis. Simulation results contain information regarding operation hours of the system throughout the year, energy produced from the renewable energy sources, energy consumption for the load, and excess of electrical energy. The Homer software also allows an economic analysis of these systems.
Comparison of vibrational conductivity and radiative energy transfer methods

Science.gov (United States)

Le Bot, A.

2005-05-01

This paper is concerned with the comparison of two methods well suited for the prediction of the wideband response of built-up structures subjected to high-frequency vibrational excitation. The first method is sometimes called the vibrational conductivity method and the second one is rather known as the radiosity method in the field of acoustics, or the radiative energy transfer method. Both are based on quite similar physical assumptions i.e. uncorrelated sources, mean response and high-frequency excitation. Both are based on analogies with some equations encountered in the field of heat transfer. However these models do not lead to similar results. This paper compares the two methods. Some numerical simulations on a pair of plates joined along one edge are provided to illustrate the discussion.
New methods in plasma simulation

International Nuclear Information System (INIS)

Mason, R.J.

1990-01-01

The development of implicit methods of particle-in-cell (PIC) computer simulation in recent years, and their merger with older hybrid methods have created a new arsenal of simulation techniques for the treatment of complex practical problems in plasma physics. The new implicit hybrid codes are aimed at transitional problems that lie somewhere between the long time scale, high density regime associated with MHD modeling, and the short time scale, low density regime appropriate to PIC particle-in-cell techniques. This transitional regime arises in ICF coronal plasmas, in pulsed power plasma switches, in Z-pinches, and in foil implosions. Here, we outline how such a merger of implicit and hybrid methods has been carried out, specifically in the ANTHEM computer code, and demonstrate the utility of implicit hybrid simulation in applications. 25 refs., 5 figs

Determination of electron clinical spectra from percentage depth dose (PDD) curves by classical simulated annealing method

International Nuclear Information System (INIS)

Visbal, Jorge H. Wilches; Costa, Alessandro M.

2016-01-01

Percentage depth dose of electron beams represents an important item of data in radiation therapy treatment since it describes the dosimetric properties of these. Using an accurate transport theory, or the Monte Carlo method, has been shown obvious differences between the dose distribution of electron beams of a clinical accelerator in a water simulator object and the dose distribution of monoenergetic electrons of nominal energy of the clinical accelerator in water. In radiotherapy, the electron spectra should be considered to improve the accuracy of dose calculation since the shape of PDP curve depends of way how radiation particles deposit their energy in patient/phantom, that is, the spectrum. Exist three principal approaches to obtain electron energy spectra from central PDP: Monte Carlo Method, Direct Measurement and Inverse Reconstruction. In this work it will be presented the Simulated Annealing method as a practical, reliable and simple approach of inverse reconstruction as being an optimal alternative to other options. (author)
Discrete Element Method Simulation of a Boulder Extraction From an Asteroid

Science.gov (United States)

Kulchitsky, Anton K.; Johnson, Jerome B.; Reeves, David M.; Wilkinson, Allen

2014-01-01

The force required to pull 7t and 40t polyhedral boulders from the surface of an asteroid is simulated using the discrete element method considering the effects of microgravity, regolith cohesion and boulder acceleration. The connection between particle surface energy and regolith cohesion is estimated by simulating a cohesion sample tearing test. An optimal constant acceleration is found where the peak net force from inertia and cohesion is a minimum. Peak pulling forces can be further reduced by using linear and quadratic acceleration functions with up to a 40% reduction in force for quadratic acceleration.
Contrasting the capabilities of building energy performance simulation programs

Energy Technology Data Exchange (ETDEWEB)

Crawley, Drury B. [US Department of Energy, Washington, DC (United States); Hand, Jon W. [University of Strathclyde, Glasgow, Scotland (United Kingdom). Energy Systems Research Unit; Kummert, Michael [University of Wisconsin-Madison (United States). Solar Energy Laboratory; Griffith, Brent T. [National Renewable Energy Laboratory, Golden, CO (United States)

2008-04-15

For the past 50 years, a wide variety of building energy simulation programs have been developed, enhanced and are in use throughout the building energy community. This paper is an overview of a report, which provides up-to-date comparison of the features and capabilities of twenty major building energy simulation programs. The comparison is based on information provided by the program developers in the following categories: general modeling features; zone loads; building envelope and daylighting and solar; infiltration, ventilation and multizone airflow; renewable energy systems; electrical systems and equipment; HVAC systems; HVAC equipment; environmental emissions; economic evaluation; climate data availability, results reporting; validation; and user interface, links to other programs, and availability. (author)
A kinetic Monte Carlo method for the simulation of massive phase transformations

International Nuclear Information System (INIS)

Bos, C.; Sommer, F.; Mittemeijer, E.J.

2004-01-01

A multi-lattice kinetic Monte Carlo method has been developed for the atomistic simulation of massive phase transformations. Beside sites on the crystal lattices of the parent and product phase, randomly placed sites are incorporated as possible positions. These random sites allow the atoms to take favourable intermediate positions, essential for a realistic description of transformation interfaces. The transformation from fcc to bcc starting from a flat interface with the fcc(1 1 1)//bcc(1 1 0) and fcc[1 1 1-bar]//bcc[0 0 1-bar] orientation in a single component system has been simulated. Growth occurs in two different modes depending on the chosen values of the bond energies. For larger fcc-bcc energy differences, continuous growth is observed with a rough transformation front. For smaller energy differences, plane-by-plane growth is observed. In this growth mode two-dimensional nucleation is required in the next fcc plane after completion of the transformation of the previous fcc plane
DYNECHARM++: a toolkit to simulate coherent interactions of high-energy charged particles in complex structures

Science.gov (United States)

Bagli, Enrico; Guidi, Vincenzo

2013-08-01

A toolkit for the simulation of coherent interactions between high-energy charged particles and complex crystal structures, called DYNECHARM++ has been developed. The code has been written in C++ language taking advantage of this object-oriented programing method. The code is capable to evaluating the electrical characteristics of complex atomic structures and to simulate and track the particle trajectory within them. Calculation method of electrical characteristics based on their expansion in Fourier series has been adopted. Two different approaches to simulate the interaction have been adopted, relying on the full integration of particle trajectories under the continuum potential approximation and on the definition of cross-sections of coherent processes. Finally, the code has proved to reproduce experimental results and to simulate interaction of charged particles with complex structures.
Chapter 15: Commercial New Construction Evaluation Protocol. The Uniform Methods Project: Methods for Determining Energy Efficiency Savings for Specific Measures

Energy Technology Data Exchange (ETDEWEB)

Kurnik, Charles W. [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Keates, Steven [ADM Associates, Inc., Atlanta, GA (United States)

2017-10-09

This protocol is intended to describe the recommended method when evaluating the whole-building performance of new construction projects in the commercial sector. The protocol focuses on energy conservation measures (ECMs) or packages of measures where evaluators can analyze impacts using building simulation. These ECMs typically require the use of calibrated building simulations under Option D of the International Performance Measurement and Verification Protocol (IPMVP).
Radiobiological application of simulation of low-energy electron transport in liquid water

International Nuclear Information System (INIS)

Eudaldo Puell, Teresa.

1979-01-01

A Monte-Carlo transport simulation method, so-called event-after-event method provide results about trajectories of low-energy electrons, slowing-down in liquid water. A radiosensitive target model constituted by water cylindrical volumes, like the ones which surround the DNA molecule, is taken into consideration. The results characterizing the primary physical stage of radiation action, such as, space ionization distributions, interionization distance distributions ..., are obtained in some configurations constituted by single or several targets, in order to approach the biological reality [fr
M.A.E.G.U.S.: Measuring alternate energy generation via unity simulation

Science.gov (United States)

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.
Determining the energy performance of manually controlled solar shades: A stochastic model based co-simulation analysis

International Nuclear Information System (INIS)

Yao, Jian

2014-01-01

Highlights: • Driving factor for adjustment of manually controlled solar shades was determined. • A stochastic model for manual solar shades was constructed using Markov method. • Co-simulation with Energyplus was carried out in BCVTB. • External shading even manually controlled should be used prior to LOW-E windows. • Previous studies on manual solar shades may overestimate energy savings. - Abstract: Solar shading devices play a significant role in reducing building energy consumption and maintaining a comfortable indoor condition. In this paper, a typical office building with internal roller shades in hot summer and cold winter zone was selected to determine the driving factor of control behavior of manual solar shades. Solar radiation was determined as the major factor in driving solar shading adjustment based on field measurements and logit analysis and then a stochastic model for manually adjusted solar shades was constructed by using Markov method. This model was used in BCVTB for further co-simulation with Energyplus to determine the impact of the control behavior of solar shades on energy performance. The results show that manually adjusted solar shades, whatever located inside or outside, have a relatively high energy saving performance than clear-pane windows while only external shades perform better than regularly used LOW-E windows. Simulation also indicates that using an ideal assumption of solar shade adjustment as most studies do in building simulation may lead to an overestimation of energy saving by about 16–30%. There is a need to improve occupants’ actions on shades to more effectively respond to outdoor conditions in order to lower energy consumption, and this improvement can be easily achieved by using simple strategies as a guide to control manual solar shades
Method of transport simulation for electrons between 10eV and 30keV

International Nuclear Information System (INIS)

Terrissol, Michel.

1978-01-01

A transport simulation of low energy electrons in matter using a Monte-Carlo method and studying all the interactions of the electrons with atoms, molecules or assembly of them is described. Elastic scattering, ionization, excitation, plasmon creation, reorganization following inner-shell ionization, electron-hole pair creation ... are simulated individually by sampling of confirmed experimental or theoretical cross sections. So atomic and molecular gases, metals such as aluminium and liquid water have been studied. The simulation allows to follow the electrons until their energy reaches the atomic or molecular ionization potential of the irradiated matter. The entire trajectories of primary electron and of all secondaries set in motion are exactly reproduced. Several applications to multiple scattering, radiobiology, microdosimetry, electronic microscope are represented and some results are directly compared with experimental ones [fr
DNA - A Thermal Energy System Simulator

DEFF Research Database (Denmark)

2008-01-01

DNA is a general energy system simulator for both steady-state and dynamic simulation. The program includes a * component model library * thermodynamic state models for fluids and solid fuels and * standard numerical solvers for differential and algebraic equation systems and is free and portable...... (open source, open use, standard FORTRAN77). DNA is text-based using whichever editor, you like best. It has been integerated with the emacs editor. This is usually available on unix-like systems. for windows we recommend the Installation instructions for windows: First install emacs and then run...... the DNA installer...
Collaborative simulation method with spatiotemporal synchronization process control

Science.gov (United States)

Zou, Yisheng; Ding, Guofu; Zhang, Weihua; Zhang, Jian; Qin, Shengfeng; Tan, John Kian

2016-10-01

When designing a complex mechatronics system, such as high speed trains, it is relatively difficult to effectively simulate the entire system's dynamic behaviors because it involves multi-disciplinary subsystems. Currently,a most practical approach for multi-disciplinary simulation is interface based coupling simulation method, but it faces a twofold challenge: spatial and time unsynchronizations among multi-directional coupling simulation of subsystems. A new collaborative simulation method with spatiotemporal synchronization process control is proposed for coupling simulating a given complex mechatronics system across multiple subsystems on different platforms. The method consists of 1) a coupler-based coupling mechanisms to define the interfacing and interaction mechanisms among subsystems, and 2) a simulation process control algorithm to realize the coupling simulation in a spatiotemporal synchronized manner. The test results from a case study show that the proposed method 1) can certainly be used to simulate the sub-systems interactions under different simulation conditions in an engineering system, and 2) effectively supports multi-directional coupling simulation among multi-disciplinary subsystems. This method has been successfully applied in China high speed train design and development processes, demonstrating that it can be applied in a wide range of engineering systems design and simulation with improved efficiency and effectiveness.
Simulation study on unfolding methods for diagnostic X-rays and mixed gamma rays

International Nuclear Information System (INIS)

Hashimoto, Makoto; Ohtaka, Masahiko; Ara, Kuniaki; Kanno, Ikuo; Imamura, Ryo; Mikami, Kenta; Nomiya, Seiichiro; Onabe, Hideaki

2009-01-01

A photon detector operating in current mode that can sense X-ray energy distribution has been reported. This detector consists of a row of several segment detectors. The energy distribution is derived using an unfolding technique. In this paper, comparisons of the unfolding techniques among error reduction, spectrum surveillance, and neural network methods are discussed through simulation studies on the detection of diagnostic X-rays and gamma rays emitted by a mixture of 137 Cs and 60 Co. For diagnostic X-ray measurement, the spectrum surveillance and neural network methods appeared promising, while the error reduction method yielded poor results. However, in the case of measuring mixtures of gamma rays, the error reduction method was both sufficient and effective. (author)
Merging Energy Policy Decision Support, Education, and Communication: The 'World Energy' Simulation Role-Playing Game

Science.gov (United States)

Rooney-varga, J. N.; Franck, T.; Jones, A.; Sterman, J.; Sawin, E.

2013-12-01

To meet international goals for climate change mitigation and adaptation, as well as energy access and equity, there is an urgent need to explore and define energy policy paths forward. Despite this need, students, citizens, and decision-makers often hold deeply flawed mental models of the energy and climate systems. Here we describe a simulation role-playing game, World Energy, that provides an immersive learning experience in which participants can create their own path forward for global energy policy and learn about the impact of their policy choices on carbon dioxide emissions, temperature rise, energy supply mix, energy prices, and energy demand. The game puts players in the decision-making roles of advisors to the United Nations Sustainable Energy for All Initiative (drawn from international leaders from industry, governments, intergovernmental organizations, and citizens groups) and, using a state-of-the-art decision-support simulator, asks them to negotiate a plan for global energy policy. We use the En-ROADS (Energy Rapid Overview and Decision Support) simulator, which runs on a laptop computer in <0.1 sec. En-ROADS enables users to specify many factors, including R&D-driven cost reductions in fossil fuel-based, renewable, or carbon-neutral energy technologies; taxes and subsidies for different energy sources; performance standards and energy efficiency; emissions prices; policies to address other greenhouse gas emissions (e.g., methane, nitrous oxide, chlorofluorocarbons, etc.); and assumptions about GDP and population. In World Energy, participants must balance climate change mitigation goals with equity, prices and access to energy, and the political feasibility of policies. Initial results indicate participants gain insights into the dynamics of the energy and climate systems and greater understanding of the potential impacts policies.
Fiscal 1999 research report. Simulation analysis on petroleum substituting energy; 1999 nendo sekiyu daitai energy keiryo bunseki chosa hokokusho

Energy Technology Data Exchange (ETDEWEB)

NONE

2000-03-01

This report summarizes the fiscal 1999 research result on simulation analysis on petroleum substituting energy. The simulation model for analyzing social and energy supply and demand structures comprehensively was established by improving the China and Korea models developed in fiscal 1998 through a use of input-output tables. In simulation of the China model, the reference case showed that a primary energy demand in 2030 reaches 3.3 times as much as that in 1997 (2.9 times in CO{sub 2}), resulting in serious energy and environment problems. Reduction of primary energy and CO{sub 2} is possible by promotion of energy saving and introduction of a carbon tax. In simulation of the Korea model, the reference case showed that CO{sub 2} emission in 2030 reaches 2.2 times as much as that in 1997, showing an annual increase rate of 2.4%. The annual increase rate can be reduced by introducing a carbon tax. The simulation model for automobile energy was also established for major countries in Asia. Automobile energy consumption increases with diffusion of automobiles until 2030 gradually. In particular, the consumption in China reaches that in Japan in 2010. (NEDO)
Hybrid Simulation Modeling to Estimate U.S. Energy Elasticities

Science.gov (United States)

Baylin-Stern, Adam C.

This paper demonstrates how an U.S. application of CIMS, a technologically explicit and behaviourally realistic energy-economy simulation model which includes macro-economic feedbacks, can be used to derive estimates of elasticity of substitution (ESUB) and autonomous energy efficiency index (AEEI) parameters. The ability of economies to reduce greenhouse gas emissions depends on the potential for households and industry to decrease overall energy usage, and move from higher to lower emissions fuels. Energy economists commonly refer to ESUB estimates to understand the degree of responsiveness of various sectors of an economy, and use estimates to inform computable general equilibrium models used to study climate policies. Using CIMS, I have generated a set of future, 'pseudo-data' based on a series of simulations in which I vary energy and capital input prices over a wide range. I then used this data set to estimate the parameters for transcendental logarithmic production functions using regression techniques. From the production function parameter estimates, I calculated an array of elasticity of substitution values between input pairs. Additionally, this paper demonstrates how CIMS can be used to calculate price-independent changes in energy-efficiency in the form of the AEEI, by comparing energy consumption between technologically frozen and 'business as usual' simulations. The paper concludes with some ideas for model and methodological improvement, and how these might figure into future work in the estimation of ESUBs from CIMS. Keywords: Elasticity of substitution; hybrid energy-economy model; translog; autonomous energy efficiency index; rebound effect; fuel switching.
Research on Matching Method of Power Supply Parameters for Dual Energy Source Electric Vehicles

Science.gov (United States)

Jiang, Q.; Luo, M. J.; Zhang, S. K.; Liao, M. W.

2018-03-01

A new type of power source is proposed, which is based on the traffic signal matching method of the dual energy source power supply composed of the batteries and the supercapacitors. First, analyzing the power characteristics is required to meet the excellent dynamic characteristics of EV, studying the energy characteristics is required to meet the mileage requirements and researching the physical boundary characteristics is required to meet the physical conditions of the power supply. Secondly, the parameter matching design with the highest energy efficiency is adopted to select the optimal parameter group with the method of matching deviation. Finally, the simulation analysis of the vehicle is carried out in MATLABSimulink, The mileage and energy efficiency of dual energy sources are analyzed in different parameter models, and the rationality of the matching method is verified.
Simulation of Rossi-α method with analog Monte-Carlo method

International Nuclear Information System (INIS)

Lu Yuzhao; Xie Qilin; Song Lingli; Liu Hangang

2012-01-01

The analog Monte-Carlo code for simulating Rossi-α method based on Geant4 was developed. The prompt neutron decay constant α of six metal uranium configurations in Oak Ridge National Laboratory were calculated. α was also calculated by Burst-Neutron method and the result was consistent with the result of Rossi-α method. There is the difference between results of analog Monte-Carlo simulation and experiment, and the reasons for the difference is the gaps between uranium layers. The influence of gaps decrease as the sub-criticality deepens. The relative difference between results of analog Monte-Carlo simulation and experiment changes from 19% to 0.19%. (authors)
Simulated Tempering Distributed Replica Sampling, Virtual Replica Exchange, and Other Generalized-Ensemble Methods for Conformational Sampling.

Science.gov (United States)

Rauscher, Sarah; Neale, Chris; Pomès, Régis

2009-10-13

Generalized-ensemble algorithms in temperature space have become popular tools to enhance conformational sampling in biomolecular simulations. A random walk in temperature leads to a corresponding random walk in potential energy, which can be used to cross over energetic barriers and overcome the problem of quasi-nonergodicity. In this paper, we introduce two novel methods: simulated tempering distributed replica sampling (STDR) and virtual replica exchange (VREX). These methods are designed to address the practical issues inherent in the replica exchange (RE), simulated tempering (ST), and serial replica exchange (SREM) algorithms. RE requires a large, dedicated, and homogeneous cluster of CPUs to function efficiently when applied to complex systems. ST and SREM both have the drawback of requiring extensive initial simulations, possibly adaptive, for the calculation of weight factors or potential energy distribution functions. STDR and VREX alleviate the need for lengthy initial simulations, and for synchronization and extensive communication between replicas. Both methods are therefore suitable for distributed or heterogeneous computing platforms. We perform an objective comparison of all five algorithms in terms of both implementation issues and sampling efficiency. We use disordered peptides in explicit water as test systems, for a total simulation time of over 42 μs. Efficiency is defined in terms of both structural convergence and temperature diffusion, and we show that these definitions of efficiency are in fact correlated. Importantly, we find that ST-based methods exhibit faster temperature diffusion and correspondingly faster convergence of structural properties compared to RE-based methods. Within the RE-based methods, VREX is superior to both SREM and RE. On the basis of our observations, we conclude that ST is ideal for simple systems, while STDR is well-suited for complex systems.
Viscosity of dilute suspensions of rodlike particles: A numerical simulation method

Science.gov (United States)

Yamamoto, Satoru; Matsuoka, Takaaki

1994-02-01

The recently developed simulation method, named as the particle simulation method (PSM), is extended to predict the viscosity of dilute suspensions of rodlike particles. In this method a rodlike particle is modeled by bonded spheres. Each bond has three types of springs for stretching, bending, and twisting deformation. The rod model can therefore deform by changing the bond distance, bond angle, and torsion angle between paired spheres. The rod model can represent a variety of rigidity by modifying the bond parameters related to Young's modulus and the shear modulus of the real particle. The time evolution of each constituent sphere of the rod model is followed by molecular-dynamics-type approach. The intrinsic viscosity of a suspension of rodlike particles is derived from calculating an increased energy dissipation for each sphere of the rod model in a viscous fluid. With and without deformation of the particle, the motion of the rodlike particle was numerically simulated in a three-dimensional simple shear flow at a low particle Reynolds number and without Brownian motion of particles. The intrinsic viscosity of the suspension of rodlike particles was investigated on orientation angle, rotation orbit, deformation, and aspect ratio of the particle. For the rigid rodlike particle, the simulated rotation orbit compared extremely well with theoretical one which was obtained for a rigid ellipsoidal particle by use of Jeffery's equation. The simulated dependence of the intrinsic viscosity on various factors was also identical with that of theories for suspensions of rigid rodlike particles. For the flexible rodlike particle, the rotation orbit could be obtained by the particle simulation method and it was also cleared that the intrinsic viscosity decreased as occurring of recoverable deformation of the rodlike particle induced by flow.

Method for simulating predictive control of building systems operation in the early stages of building design

DEFF Research Database (Denmark)

Petersen, Steffen; Svendsen, Svend

2011-01-01

A method for simulating predictive control of building systems operation in the early stages of building design is presented. The method uses building simulation based on weather forecasts to predict whether there is a future heating or cooling requirement. This information enables the thermal...... control systems of the building to respond proactively to keep the operational temperature within the thermal comfort range with the minimum use of energy. The method is implemented in an existing building simulation tool designed to inform decisions in the early stages of building design through...... parametric analysis. This enables building designers to predict the performance of the method and include it as a part of the solution space. The method furthermore facilitates the task of configuring appropriate building systems control schemes in the tool, and it eliminates time consuming manual...
Construction of a coarse-grain quasi-classical trajectory method. II. Comparison against the direct molecular simulation method

Science.gov (United States)

Macdonald, R. L.; Grover, M. S.; Schwartzentruber, T. E.; Panesi, M.

2018-02-01

This work presents the analysis of non-equilibrium energy transfer and dissociation of nitrogen molecules (N2(g+1Σ) ) using two different approaches: the direct molecular simulation (DMS) method and the coarse-grain quasi-classical trajectory (CG-QCT) method. The two methods are used to study thermochemical relaxation in a zero-dimensional isochoric and isothermal reactor in which the nitrogen molecules are heated to several thousand degrees Kelvin, forcing the system into strong non-equilibrium. The analysis considers thermochemical relaxation for temperatures ranging from 10 000 to 25 000 K. Both methods make use of the same potential energy surface for the N2(g+1Σ ) -N2(g+1Σ ) system taken from the NASA Ames quantum chemistry database. Within the CG-QCT method, the rovibrational energy levels of the electronic ground state of the nitrogen molecule are lumped into a reduced number of bins. Two different grouping strategies are used: the more conventional vibrational-based grouping, widely used in the literature, and energy-based grouping. The analysis of both the internal state populations and concentration profiles show excellent agreement between the energy-based grouping and the DMS solutions. During the energy transfer process, discrepancies arise between the energy-based grouping and DMS solution due to the increased importance of mode separation for low energy states. By contrast, the vibrational grouping, traditionally considered state-of-the-art, captures well the behavior of the energy relaxation but fails to consistently predict the dissociation process. The deficiency of the vibrational grouping model is due to the assumption of strict mode separation and equilibrium of rotational energy states. These assumptions result in errors predicting the energy contribution to dissociation from the rotational and vibrational modes, with rotational energy actually contributing 30%-40% of the energy required to dissociate a molecule. This work confirms the
Transport calculation of medium-energy protons and neutrons by Monte Carlo method

International Nuclear Information System (INIS)

Ban, Syuuichi; Hirayama, Hideo; Katoh, Kazuaki.

1978-09-01

A Monte Carlo transport code, ARIES, has been developed for protons and neutrons at medium energy (25 -- 500 MeV). Nuclear data provided by R.G. Alsmiller, Jr. were used for the calculation. To simulate the cascade development in the medium, each generation was represented by a single weighted particle and an average number of emitted particles was used as the weight. Neutron fluxes were stored by the collisions density method. The cutoff energy was set to 25 MeV. Neutrons below the cutoff were stored to be used as the source for the low energy neutron transport calculation upon the discrete ordinates method. Then transport calculations were performed for both low energy neutrons (thermal -- 25 MeV) and secondary gamma-rays. Energy spectra of emitted neutrons were calculated and compared with those of published experimental and calculated results. The agreement was good for the incident particles of energy between 100 and 500 MeV. (author)
Energy deposition by a {sup 106}Ru/{sup 106}Rh eye applicator simulated using LEPTS, a low-energy particle track simulation

Energy Technology Data Exchange (ETDEWEB)

Fuss, M.C. [Instituto de Fisica Fundamental, Consejo Superior de Investigaciones Cientificas (CSIC), Serrano 113-bis, 28006 Madrid (Spain); Munoz, A.; Oller, J.C. [Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas (CIEMAT), Avenida Complutense 22, 28040 Madrid (Spain); Blanco, F. [Departamento de Fisica Atomica, Molecular y Nuclear, Universidad Complutense de Madrid, Avenida Complutense, 28040 Madrid (Spain); Williart, A. [Departamento de Fisica de los Materiales, Universidad Nacional de Educacion a Distancia, Senda del Rey 9, 28040 Madrid (Spain); Limao-Vieira, P. [Laboratorio de Colisoes Atomicas e Moleculares, Departamento de Fisica, CEFITEC, FCT-Universidade Nova de Lisboa, Quinta da Torre, 2829-516 Caparica (Portugal); Borge, M.J.G.; Tengblad, O. [Instituto de Estructura de la Materia, Consejo Superior de Investigaciones Cientificas (CSIC), Serrano 113-bis, 28006 Madrid (Spain); Huerga, C.; Tellez, M. [Hospital Universitario La Paz, Paseo de la Castellana 261, 28046 Madrid (Spain); Garcia, G., E-mail: g.garcia@iff.csic.es [Instituto de Fisica Fundamental, Consejo Superior de Investigaciones Cientificas (CSIC), Serrano 113-bis, 28006 Madrid (Spain); Departamento de Fisica de los Materiales, Universidad Nacional de Educacion a Distancia, Senda del Rey 9, 28040 Madrid (Spain)

2011-09-15

The present study introduces LEPTS, an event-by-event Monte Carlo programme, for simulating an ophthalmic {sup 106}Ru/{sup 106}Rh applicator relevant in brachytherapy of ocular tumours. The distinctive characteristics of this code are the underlying radiation-matter interaction models that distinguish elastic and several kinds of inelastic collisions, as well as the use of mostly experimental input data. Special emphasis is placed on the treatment of low-energy electrons for generally being responsible for the deposition of a large portion of the total energy imparted to matter. - Highlights: > We present the Monte Carlo code LEPTS, a low-energy particle track simulation. > Carefully selected input data from 10 keV to 1 eV. > Application to an electron emitting Ru-106/Rh-106 plaque used in brachytherapy.
Development of a two-dimensional simulation code (koad) including atomic processes for beam direct energy conversion

International Nuclear Information System (INIS)

Yamamoto, Y.; Yoshikawa, K.; Hattori, Y.

1987-01-01

A two-dimensional simulation code for the beam direct energy conversion called KVAD (Kyoto University Advanced DART) including various loss mechanisms has been developed, and shown excellent agreement with the authors' experiments using the He + beams. The beam direct energy converter (BDC) is the device to recover the kinetic energy of unneutralized ions in the neutral beam injection (NBI) system directly into electricity. The BDC is very important and essential not only to the improvements of NBI system efficiency, but also to the relaxation of high heat flux problems on the beam dump with increase of injection energies. So far no simulation code could have successfully predicted BDC experimental results. The KUAD code applies, an optimized algorithm for vector processing, the finite element method (FEM) for potential calculation, and a semi-automatic method for spatial segmentations. Since particle trajectories in the KVAD code are analytically solved, very high speed tracings of the particle could be achieved by introducing an adjacent element matrix to identify the neighboring triangle elements and electrodes. Ion space charges are also analytically calculated by the Cloud in Cell (CIC) method, as well as electron space charges. Power losses due to atomic processes can be also evaluated in the KUAD code
Energy consumption program: A computer model simulating energy loads in buildings

Science.gov (United States)

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.
TMCC: a transient three-dimensional neutron transport code by the direct simulation method - 222

International Nuclear Information System (INIS)

Shen, H.; Li, Z.; Wang, K.; Yu, G.

2010-01-01

A direct simulation method (DSM) is applied to solve the transient three-dimensional neutron transport problems. DSM is based on the Monte Carlo method, and can be considered as an application of the Monte Carlo method in the specific type of problems. In this work, the transient neutronics problem is solved by simulating the dynamic behaviors of neutrons and precursors of delayed neutrons during the transient process. DSM gets rid of various approximations which are always necessary to other methods, so it is precise and flexible in the requirement of geometric configurations, material compositions and energy spectrum. In this paper, the theory of DSM is introduced first, and the numerical results obtained with the new transient analysis code, named TMCC (Transient Monte Carlo Code), are presented. (authors)
Thermal dynamic simulation of wall for building energy efficiency under varied climate environment

Science.gov (United States)

Wang, Xuejin; Zhang, Yujin; Hong, Jing

2017-08-01

Aiming at different kind of walls in five cities of different zoning for thermal design, using thermal instantaneous response factors method, the author develops software to calculation air conditioning cooling load temperature, thermal response factors, and periodic response factors. On the basis of the data, the author gives the net work analysis about the influence of dynamic thermal of wall on air-conditioning load and thermal environment in building of different zoning for thermal design regional, and put forward the strategy how to design thermal insulation and heat preservation wall base on dynamic thermal characteristic of wall under different zoning for thermal design regional. And then provide the theory basis and the technical references for the further study on the heat preservation with the insulation are in the service of energy saving wall design. All-year thermal dynamic load simulating and energy consumption analysis for new energy-saving building is very important in building environment. This software will provide the referable scientific foundation for all-year new thermal dynamic load simulation, energy consumption analysis, building environment systems control, carrying through farther research on thermal particularity and general particularity evaluation for new energy -saving walls building. Based on which, we will not only expediently design system of building energy, but also analyze building energy consumption and carry through scientific energy management. The study will provide the referable scientific foundation for carrying through farther research on thermal particularity and general particularity evaluation for new energy saving walls building.
gRINN: a tool for calculation of residue interaction energies and protein energy network analysis of molecular dynamics simulations.

Science.gov (United States)

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.
Dose calculation methods in photon beam therapy using energy deposition kernels

International Nuclear Information System (INIS)

Ahnesjoe, A.

1991-01-01

The problem of calculating accurate dose distributions in treatment planning of megavoltage photon radiation therapy has been studied. New dose calculation algorithms using energy deposition kernels have been developed. The kernels describe the transfer of energy by secondary particles from a primary photon interaction site to its surroundings. Monte Carlo simulations of particle transport have been used for derivation of kernels for primary photon energies form 0.1 MeV to 50 MeV. The trade off between accuracy and calculational speed has been addressed by the development of two algorithms; one point oriented with low computional overhead for interactive use and one for fast and accurate calculation of dose distributions in a 3-dimensional lattice. The latter algorithm models secondary particle transport in heterogeneous tissue by scaling energy deposition kernels with the electron density of the tissue. The accuracy of the methods has been tested using full Monte Carlo simulations for different geometries, and found to be superior to conventional algorithms based on scaling of broad beam dose distributions. Methods have also been developed for characterization of clinical photon beams in entities appropriate for kernel based calculation models. By approximating the spectrum as laterally invariant, an effective spectrum and dose distribution for contaminating charge particles are derived form depth dose distributions measured in water, using analytical constraints. The spectrum is used to calculate kernels by superposition of monoenergetic kernels. The lateral energy fluence distribution is determined by deconvolving measured lateral dose distributions by a corresponding pencil beam kernel. Dose distributions for contaminating photons are described using two different methods, one for estimation of the dose outside of the collimated beam, and the other for calibration of output factors derived from kernel based dose calculations. (au)
Methods for Monte Carlo simulations of biomacromolecules.

Science.gov (United States)

Vitalis, Andreas; Pappu, Rohit V

2009-01-01

The state-of-the-art for Monte Carlo (MC) simulations of biomacromolecules is reviewed. Available methodologies for sampling conformational equilibria and associations of biomacromolecules in the canonical ensemble, given a continuum description of the solvent environment, are reviewed. Detailed sections are provided dealing with the choice of degrees of freedom, the efficiencies of MC algorithms and algorithmic peculiarities, as well as the optimization of simple movesets. The issue of introducing correlations into elementary MC moves, and the applicability of such methods to simulations of biomacromolecules is discussed. A brief discussion of multicanonical methods and an overview of recent simulation work highlighting the potential of MC methods are also provided. It is argued that MC simulations, while underutilized biomacromolecular simulation community, hold promise for simulations of complex systems and phenomena that span multiple length scales, especially when used in conjunction with implicit solvation models or other coarse graining strategies.
Simulation of Spheromak Evolution and Energy Confinement

International Nuclear Information System (INIS)

Cohen, B; Hooper, E; Cohen, R; Hill, D; McLean, H; Wood, R; Woodruff, S; Sovinec, C; Cone, G

2004-01-01

Simulation results are presented that illustrate the formation and decay of a spheromak plasma driven by a coaxial electrostatic plasma gun, and that model the energy confinement of the plasma. The physics of magnetic reconnection during spheromak formation is also illuminated. The simulations are performed with the three-dimensional, time-dependent, resistive magnetohydrodynamic NIMROD code. The simulation results are compared to data from the SSPX spheromak experiment at the Lawrence Livermore National Laboratory. The simulation results are tracking the experiment with increasing fidelity (e.g., improved agreement with measurements of the magnetic field, fluctuation amplitudes, and electron temperature) as the simulation has been improved in its representations of the geometry of the experiment (plasma gun and flux conserver), the magnetic bias coils, and the detailed time dependence of the current source driving the plasma gun, and uses realistic parameters. The simulations are providing a better understanding of the dominant physics in SSPX, including when the flux surfaces close and the mechanisms limiting the efficiency of electrostatic drive
Simulation and analysis of the energy consumption of elevator systems; Simulation und Analyse des Energiebedarfs von Aufzugssystemen

Energy Technology Data Exchange (ETDEWEB)

Pletschen, Ingo; Rohr, Stephan [ThyssenKrupp Aufzugswerke GmbH, Neuhausen a.d.F. (Germany); Kennel, Ralph [Technische Univ. Muenchen (Germany)

2011-07-01

Elevator systems would be in principal a good example for a perpetuum mobile. While lifting loads and persons electrical energy is converted into potential energy and reconverted later. In practice these conversions are however lossy. So the aim for high energy efficiency is to minimize these losses. However, as a travel of an elevator consists in main parts of acceleration and deceleration, the exclusive consideration of the efficiency during constant speed is not sufficient. Thus a simulation environment is introduced which reliably determines the elevators' energy consumption. The simulation is validated at an elevator afterwards the different influences on the energy consumption of elevators are analyzed. (orig.)
A simulation study on proton computed tomography (CT) stopping power accuracy using dual energy CT scans as benchmark.

Science.gov (United States)

Hansen, David C; Seco, Joao; Sørensen, Thomas Sangild; Petersen, Jørgen Breede Baltzer; Wildberger, Joachim E; Verhaegen, Frank; Landry, Guillaume

2015-01-01

Accurate stopping power estimation is crucial for treatment planning in proton therapy, and the uncertainties in stopping power are currently the largest contributor to the employed dose margins. Dual energy x-ray computed tomography (CT) (clinically available) and proton CT (in development) have both been proposed as methods for obtaining patient stopping power maps. The purpose of this work was to assess the accuracy of proton CT using dual energy CT scans of phantoms to establish reference accuracy levels. A CT calibration phantom and an abdomen cross section phantom containing inserts were scanned with dual energy and single energy CT with a state-of-the-art dual energy CT scanner. Proton CT scans were simulated using Monte Carlo methods. The simulations followed the setup used in current prototype proton CT scanners and included realistic modeling of detectors and the corresponding noise characteristics. Stopping power maps were calculated for all three scans, and compared with the ground truth stopping power from the phantoms. Proton CT gave slightly better stopping power estimates than the dual energy CT method, with root mean square errors of 0.2% and 0.5% (for each phantom) compared to 0.5% and 0.9%. Single energy CT root mean square errors were 2.7% and 1.6%. Maximal errors for proton, dual energy and single energy CT were 0.51%, 1.7% and 7.4%, respectively. Better stopping power estimates could significantly reduce the range errors in proton therapy, but requires a large improvement in current methods which may be achievable with proton CT.
A Comfort-Aware Energy Efficient HVAC System Based on the Subspace Identification Method

Directory of Open Access Journals (Sweden)

O. Tsakiridis

2016-01-01

Full Text Available A proactive heating method is presented aiming at reducing the energy consumption in a HVAC system while maintaining the thermal comfort of the occupants. The proposed technique fuses time predictions for the zones’ temperatures, based on a deterministic subspace identification method, and zones’ occupancy predictions, based on a mobility model, in a decision scheme that is capable of regulating the balance between the total energy consumed and the total discomfort cost. Simulation results for various occupation-mobility models demonstrate the efficiency of the proposed technique.
Structuring energy supply and demand networks in a general equilibrium model to simulate global warming control strategies

International Nuclear Information System (INIS)

Hamilton, S.; Veselka, T.D.; Cirillo, R.R.

1991-01-01

Global warming control strategies which mandate stringent caps on emissions of greenhouse forcing gases can substantially alter a country's demand, production, and imports of energy products. Although there is a large degree of uncertainty when attempting to estimate the potential impact of these strategies, insights into the problem can be acquired through computer model simulations. This paper presents one method of structuring a general equilibrium model, the ENergy and Power Evaluation Program/Global Climate Change (ENPEP/GCC), to simulate changes in a country's energy supply and demand balance in response to global warming control strategies. The equilibrium model presented in this study is based on the principle of decomposition, whereby a large complex problem is divided into a number of smaller submodules. Submodules simulate energy activities and conversion processes such as electricity production. These submodules are linked together to form an energy supply and demand network. Linkages identify energy and fuel flows among various activities. Since global warming control strategies can have wide reaching effects, a complex network was constructed. The network represents all energy production, conversion, transportation, distribution, and utilization activities. The structure of the network depicts interdependencies within and across economic sectors and was constructed such that energy prices and demand responses can be simulated. Global warming control alternatives represented in the network include: (1) conservation measures through increased efficiency; and (2) substitution of fuels that have high greenhouse gas emission rates with fuels that have lower emission rates. 6 refs., 4 figs., 4 tabs
Alternative energy technologies an introduction with computer simulations

CERN Document Server

Buxton, Gavin

2014-01-01

Introduction to Alternative Energy SourcesGlobal WarmingPollutionSolar CellsWind PowerBiofuelsHydrogen Production and Fuel CellsIntroduction to Computer ModelingBrief History of Computer SimulationsMotivation and Applications of Computer ModelsUsing Spreadsheets for SimulationsTyping Equations into SpreadsheetsFunctions Available in SpreadsheetsRandom NumbersPlotting DataMacros and ScriptsInterpolation and ExtrapolationNumerical Integration and Diffe
A new rapid method for rockfall energies and distances estimation

Science.gov (United States)

Giacomini, Anna; Ferrari, Federica; Thoeni, Klaus; Lambert, Cedric

2016-04-01

Rockfalls are characterized by long travel distances and significant energies. Over the last decades, three main methods have been proposed in the literature to assess the rockfall runout: empirical, process-based and GIS-based methods (Dorren, 2003). Process-based methods take into account the physics of rockfall by simulating the motion of a falling rock along a slope and they are generally based on a probabilistic rockfall modelling approach that allows for taking into account the uncertainties associated with the rockfall phenomenon. Their application has the advantage of evaluating the energies, bounce heights and distances along the path of a falling block, hence providing valuable information for the design of mitigation measures (Agliardi et al., 2009), however, the implementation of rockfall simulations can be time-consuming and data-demanding. This work focuses on the development of a new methodology for estimating the expected kinetic energies and distances of the first impact at the base of a rock cliff, subject to the conditions that the geometry of the cliff and the properties of the representative block are known. The method is based on an extensive two-dimensional sensitivity analysis, conducted by means of kinematic simulations based on probabilistic modelling of two-dimensional rockfall trajectories (Ferrari et al., 2016). To take into account for the uncertainty associated with the estimation of the input parameters, the study was based on 78400 rockfall scenarios performed by systematically varying the input parameters that are likely to affect the block trajectory, its energy and distance at the base of the rock wall. The variation of the geometry of the rock cliff (in terms of height and slope angle), the roughness of the rock surface and the properties of the outcropping material were considered. A simplified and idealized rock wall geometry was adopted. The analysis of the results allowed finding empirical laws that relate impact energies
Serious simulation game development for energy transition education using integrated framework game design

Science.gov (United States)

Destyanto, A. R.; Putri, O. A.; Hidayatno, A.

2017-11-01

Due to the advantages that serious simulation game offered, many areas of studies, including energy, have used serious simulation games as their instruments. However, serious simulation games in the field of energy transition still have few attentions. In this study, serious simulation game is developed and tested as the activity of public education about energy transition which is a conversion from oil to natural gas program. The aim of the game development is to create understanding and awareness about the importance of energy transition for society in accelerating the process of energy transition in Indonesia since 1987 the energy transition program has not achieved the conversion target yet due to the lack of education about energy transition for society. Developed as a digital serious simulation game following the framework of integrated game design, the Transergy game has been tested to 15 users and then analysed. The result of verification and validation of the game shows that Transergy gives significance to the users for understanding and triggering the needs of oil to natural gas conversion.
CURRENT SHEET ENERGETICS, FLARE EMISSIONS, AND ENERGY PARTITION IN A SIMULATED SOLAR ERUPTION

International Nuclear Information System (INIS)

Reeves, Katharine K.; Linker, Jon A.; Mikic, Zoran; Forbes, Terry G.

2010-01-01

We investigate coronal energy flow during a simulated coronal mass ejection (CME). We model the CME in the context of the global corona using a 2.5D numerical MHD code in spherical coordinates that includes coronal heating, thermal conduction, and radiative cooling in the energy equation. The simulation domain extends from 1 to 20 R s . To our knowledge, this is the first attempt to apply detailed energy diagnostics in a flare/CME simulation when these important terms are considered in the context of the MHD equations. We find that the energy conservation properties of the code are quite good, conserving energy to within 4% for the entire simulation (more than 6 days of real time). We examine the energy release in the current sheet as the eruption takes place, and find, as expected, that the Poynting flux is the dominant carrier of energy into the current sheet. However, there is a significant flow of energy out of the sides of the current sheet into the upstream region due to thermal conduction along field lines and viscous drag. This energy outflow is spatially partitioned into three separate components, namely, the energy flux flowing out the sides of the current sheet, the energy flowing out the lower tip of the current sheet, and the energy flowing out the upper tip of the current sheet. The energy flow through the lower tip of the current sheet is the energy available for heating of the flare loops. We examine the simulated flare emissions and energetics due to the modeled CME and find reasonable agreement with flare loop morphologies and energy partitioning in observed solar eruptions. The simulation also provides an explanation for coronal dimming during eruptions and predicts that the structures surrounding the current sheet are visible in X-ray observations.

Energy consumption assessment methods

Energy Technology Data Exchange (ETDEWEB)

Sutherland, K S

1975-01-01

The why, what, and how-to aspects of energy audits for industrial plants, and the application of energy accounting methods to a chemical plant in order to assess energy conservation possibilities are discussed. (LCL)
Continuous energy Neutron Transport Monte Carlo Simulator Project: Decomposition of the neutron energy spectrum by target nuclei tagging

Energy Technology Data Exchange (ETDEWEB)

Barcellos, Luiz Felipe F.C.; Bodmann, Bardo E.J.; Vilhena, Marco T.M.B., E-mail: luizfelipe.fcb@gmail.com, E-mail: bardo.bodmann@ufrgs.br, E-mail: mtmbvilhena@gmail.com [Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre, RS (Brazil). Grupo de Estudos Nucleares; Leite, Sergio Q. Bogado, E-mail: sbogado@ibest.com.br [Comissao Nacional de Energia Nuclear (CNEN), Rio de Janeiro, RJ (Brazil)

2017-07-01

In this work a Monte Carlo simulator with continuous energy is used. This simulator distinguishes itself by using the sum of three probability distributions to represent the neutron spectrum. Two distributions have known shape, but have varying population of neutrons in time, and these are the fission neutron spectrum (for high energy neutrons) and the Maxwell-Boltzmann distribution (for thermal neutrons). The third distribution has an a priori unknown and possibly variable shape with time and is determined from parametrizations of Monte Carlo simulation. It is common practice in neutron transport calculations, e.g. multi-group transport, to consider that the neutrons only lose energy with each scattering reaction and then to use a thermal group with a Maxwellian distribution. Such an approximation is valid due to the fact that for fast neutrons up-scattering occurrence is irrelevant, being only appreciable at low energies, i.e. in the thermal energy region, in which it can be regarded as a Maxwell-Boltzmann distribution for thermal equilibrium. In this work the possible neutron-matter interactions are simulated with exception of the up-scattering of neutrons. In order to preserve the thermal spectrum, neutrons are selected stochastically as being part of the thermal population and have an energy attributed to them taken from a Maxwellian distribution. It is then shown how this procedure can emulate the up-scattering effect by the increase in the neutron population kinetic energy. Since the simulator uses tags to identify the reactions it is possible not only to plot the distributions by neutron energy, but also by the type of interaction with matter and with the identification of the target nuclei involved in the process. This work contains some preliminary results obtained from a Monte Carlo simulator for neutron transport that is being developed at Federal University of Rio Grande do Sul. (author)
Simulation of pulsed accidental energy release in a reactor core

International Nuclear Information System (INIS)

Ryshanskii, V.A.; Ivanov, A.G.; Uskov, A.A.

1995-01-01

At the present time the strength of the load-bearing members of VVER and fast reactors during a hypothetical accident is ordinarily investigated in model experiments [1]. A power burst during an accident is simulated by a nonnuclear exothermal reaction in water, which simulates the coolant and fills the model. The problem is to make the correct choice of the simulator of the accidental energy burst as an effective (i.e., sufficiently high working capacity) source of dangerous loads, corresponding to the conditions of an accident. What factors and parameters determine the energy release? The answers to these questions are contradictory
Power Take-Off Simulation for Scale Model Testing of Wave Energy Converters

Directory of Open Access Journals (Sweden)

Scott Beatty

2017-07-01

Full Text Available Small scale testing in controlled environments is a key stage in the development of potential wave energy conversion technology. Furthermore, it is well known that the physical design and operational quality of the power-take off (PTO used on the small scale model can have vast effects on the tank testing results. Passive mechanical elements such as friction brakes and air dampers or oil filled dashpots are fraught with nonlinear behaviors such as static friction, temperature dependency, and backlash, the effects of which propagate into the wave energy converter (WEC power production data, causing very high uncertainty in the extrapolation of the tank test results to the meaningful full ocean scale. The lack of quality in PTO simulators is an identified barrier to the development of WECs worldwide. A solution to this problem is to use actively controlled actuators for PTO simulation on small scale model wave energy converters. This can be done using force (or torque-controlled feedback systems with suitable instrumentation, enabling the PTO to exert any desired time and/or state dependent reaction force. In this paper, two working experimental PTO simulators on two different wave energy converters are described. The first implementation is on a 1:25 scale self-reacting point absorber wave energy converter with optimum reactive control. The real-time control system, described in detail, is implemented in LabVIEW. The second implementation is on a 1:20 scale single body point absorber under model-predictive control, implemented with a real-time controller in MATLAB/Simulink. Details on the physical hardware, software, and feedback control methods, as well as results, are described for each PTO. Lastly, both sets of real-time control code are to be web-hosted, free for download, modified and used by other researchers and WEC developers.
Strategic Plan for Nuclear Energy -- Knowledge Base for Advanced Modeling and Simulation (NE-KAMS)

Energy Technology Data Exchange (ETDEWEB)

Rich Johnson; Kimberlyn C. Mousseau; Hyung Lee

2011-09-01

NE-KAMS knowledge base will assist computational analysts, physics model developers, experimentalists, nuclear reactor designers, and federal regulators by: (1) Establishing accepted standards, requirements and best practices for V&V and UQ of computational models and simulations, (2) Establishing accepted standards and procedures for qualifying and classifying experimental and numerical benchmark data, (3) Providing readily accessible databases for nuclear energy related experimental and numerical benchmark data that can be used in V&V assessments and computational methods development, (4) Providing a searchable knowledge base of information, documents and data on V&V and UQ, and (5) Providing web-enabled applications, tools and utilities for V&V and UQ activities, data assessment and processing, and information and data searches. From its inception, NE-KAMS will directly support nuclear energy research, development and demonstration programs within the U.S. Department of Energy (DOE), including the Consortium for Advanced Simulation of Light Water Reactors (CASL), the Nuclear Energy Advanced Modeling and Simulation (NEAMS), the Light Water Reactor Sustainability (LWRS), the Small Modular Reactors (SMR), and the Next Generation Nuclear Power Plant (NGNP) programs. These programs all involve computational modeling and simulation (M&S) of nuclear reactor systems, components and processes, and it is envisioned that NE-KAMS will help to coordinate and facilitate collaboration and sharing of resources and expertise for V&V and UQ across these programs. In addition, from the outset, NE-KAMS will support the use of computational M&S in the nuclear industry by developing guidelines and recommended practices aimed at quantifying the uncertainty and assessing the applicability of existing analysis models and methods. The NE-KAMS effort will initially focus on supporting the use of computational fluid dynamics (CFD) and thermal hydraulics (T/H) analysis for M&S of nuclear
Dark Energy Studies with LSST Image Simulations, Final Report

International Nuclear Information System (INIS)

Peterson, John Russell

2016-01-01

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.
SIVEH: Numerical Computing Simulation of Wireless Energy-Harvesting Sensor Nodes

Directory of Open Access Journals (Sweden)

Pedro Yuste

2013-09-01

Full Text Available The paper presents a numerical energy harvesting model for sensor nodes, SIVEH (Simulator I–V for EH, based on I–V hardware tracking. I–V tracking is demonstrated to be more accurate than traditional energy modeling techniques when some of the components present different power dissipation at either different operating voltages or drawn currents. SIVEH numerical computing allows fast simulation of long periods of time—days, weeks, months or years—using real solar radiation curves. Moreover, SIVEH modeling has been enhanced with sleep time rate dynamic adjustment, while seeking energy-neutral operation. This paper presents the model description, a functional verification and a critical comparison with the classic energy approach.
Cold Climate Foundation Retrofit Energy Savings: The Simulated Energy and Experimental Hygrothermal Performance of Cold Climate Foundation Wall Insulation Retrofit Measures -- Phase I, Energy Simulation

Energy Technology Data Exchange (ETDEWEB)

Goldberg, L. F.; Steigauf, B.

2013-04-01

A split simulation whole building energy/3-dimensional earth contact model (termed the BUFETS/EnergyPlus Model or BEM) capable of modeling the full range of foundation systems found in the target retrofit housing stock has been extensively tested. These foundation systems that include abovegrade foundation walls, diabatic floors or slabs as well as lookout or walkout walls, currently cannot be modeled within BEopt.
Cold Climate Foundation Retrofit Energy Savings. The Simulated Energy and Experimental Hygrothermal Performance of Cold Climate Foundation Wall Insulation Retrofit Measures -- Phase I, Energy Simulation

Energy Technology Data Exchange (ETDEWEB)

Goldberg, Louise F. [NorthernSTAR Building America Partnership, Minneapolis, MN (United States); Steigauf, Brianna [NorthernSTAR Building America Partnership, Minneapolis, MN (United States)

2013-04-01

A split simulation whole building energy / 3-dimensional earth contact model (termed the BUFETS/EnergyPlus Model or BEM) capable of modeling the full range of foundation systems found in the target retrofit housing stock has been extensively tested. These foundation systems that include abovegrade foundation walls, diabatic floors or slabs as well as lookout or walkout walls, currently cannot be modeled within BEopt.
Ductile crack growth simulation from near crack tip dissipated energy

International Nuclear Information System (INIS)

Marie, S.; Chapuliot, S.

2000-01-01

A method to calculate ductile tearing in both small scale fracture mechanics specimens and cracked components is presented. This method is based on an estimation of the dissipated energy calculated near the crack tip. Firstly, the method is presented. It is shown that a characteristic parameter G fr can be obtained, relevant to the dissipated energy in the fracture process. The application of the method to the calculation of side grooved crack tip (CT) specimens of different sizes is examined. The value of G fr is identified by comparing the calculated and experimental load line displacement versus crack extension curve for the smallest CT specimen. With this identified value, it is possible to calculate the global behaviour of the largest specimen. The method is then applied to the calculation of a pipe containing a through-wall thickness crack subjected to a bending moment. This pipe is made of the same material as the CT specimens. It is shown that it is possible to simulate the global behaviour of the structure including the prediction of up to 90-mm crack extension. Local terms such as the equivalent stress or the crack tip opening angle are found to be constant during the crack extension process. This supports the view that G fr controls the fields in the vicinity near the crack tip. (orig.)
Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields

Science.gov (United States)

Lee, M.W.; Meuwly, M.

2013-01-01

The evaluation of hydration free energies is a sensitive test to assess force fields used in atomistic simulations. We showed recently that the vibrational relaxation times, 1D- and 2D-infrared spectroscopies for CN(-) in water can be quantitatively described from molecular dynamics (MD) simulations with multipolar force fields and slightly enlarged van der Waals radii for the C- and N-atoms. To validate such an approach, the present work investigates the solvation free energy of cyanide in water using MD simulations with accurate multipolar electrostatics. It is found that larger van der Waals radii are indeed necessary to obtain results close to the experimental values when a multipolar force field is used. For CN(-), the van der Waals ranges refined in our previous work yield hydration free energy between -72.0 and -77.2 kcal mol(-1), which is in excellent agreement with the experimental data. In addition to the cyanide ion, we also study the hydroxide ion to show that the method used here is readily applicable to similar systems. Hydration free energies are found to sensitively depend on the intermolecular interactions, while bonded interactions are less important, as expected. We also investigate in the present work the possibility of applying the multipolar force field in scoring trajectories generated using computationally inexpensive methods, which should be useful in broader parametrization studies with reduced computational resources, as scoring is much faster than the generation of the trajectories.
Nonstationary signals phase-energy approach-theory and simulations

CERN Document Server

Klein, R; Braun, S; 10.1006/mssp.2001.1398

2001-01-01

Modern time-frequency methods are intended to deal with a variety of nonstationary signals. One specific class, prevalent in the area of rotating machines, is that of harmonic signals of varying frequencies and amplitude. This paper presents a new adaptive phase-energy (APE) approach for time-frequency representation of varying harmonic signals. It is based on the concept of phase (frequency) paths and the instantaneous power spectral density (PSD). It is this path which represents the dynamic behaviour of the system generating the observed signal. The proposed method utilises dynamic filters based on an extended Nyquist theorem, enabling extraction of signal components with optimal signal-to-noise ratio. The APE detects the most energetic harmonic components (frequency paths) in the analysed signal. Tests on simulated signals show the superiority of the APE in resolution and resolving power as compared to STFT and wavelets wave- packet decomposition. The dynamic filters also enable the reconstruction of the ...
Real-time hybrid simulation using the convolution integral method

International Nuclear Information System (INIS)

Kim, Sung Jig; Christenson, Richard E; Wojtkiewicz, Steven F; Johnson, Erik A

2011-01-01

This paper proposes a real-time hybrid simulation method that will allow complex systems to be tested within the hybrid test framework by employing the convolution integral (CI) method. The proposed CI method is potentially transformative for real-time hybrid simulation. The CI method can allow real-time hybrid simulation to be conducted regardless of the size and complexity of the numerical model and for numerical stability to be ensured in the presence of high frequency responses in the simulation. This paper presents the general theory behind the proposed CI method and provides experimental verification of the proposed method by comparing the CI method to the current integration time-stepping (ITS) method. Real-time hybrid simulation is conducted in the Advanced Hazard Mitigation Laboratory at the University of Connecticut. A seismically excited two-story shear frame building with a magneto-rheological (MR) fluid damper is selected as the test structure to experimentally validate the proposed method. The building structure is numerically modeled and simulated, while the MR damper is physically tested. Real-time hybrid simulation using the proposed CI method is shown to provide accurate results
Monte Carlo simulation of nuclear energy study (II). Annual report on Nuclear Code Evaluation Committee

Energy Technology Data Exchange (ETDEWEB)

NONE

2001-01-01

In the report, research results discussed in 1999 fiscal year at Nuclear Code Evaluation Committee of Nuclear Code Research Committee were summarized. Present status of Monte Carlo simulation on nuclear energy study was described. Especially, besides of criticality, shielding and core analyses, present status of applications to risk and radiation damage analyses, high energy transport and nuclear theory calculations of Monte Carlo Method was described. The 18 papers are indexed individually. (J.P.N.)
Application of advanced methods for the prognosis of production energy consumption

International Nuclear Information System (INIS)

Stetter, R; Witczak, P; Spindler, C; Hertel, J; Staiger, B

2014-01-01

This paper, based on a current research project, describes the application of advanced methods that are frequently used in fault-tolerance control and addresses the issue of the prognosis of energy efficiency. Today, the energy a product requires during its operation is the subject of many activities in research and development. However, the energy necessary for the production of goods is very often not analysed in comparable depth. In the field of electronics, studies come to the conclusion that about 80% of the total energy used by a product is from its production [1]. The energy consumption in production is determined very early in the product development process by designers and engineers, for example through selection of raw materials, explicit and implicit requirements concerning the manufacturing and assembly processes, or through decisions concerning the product architecture. Today, developers and engineers have at their disposal manifold design and simulation tools which can help to predict the energy consumption during operation relatively accurately. In contrast, tools with the objective to predict the energy consumption in production and disposal are not available. This paper aims to present an explorative study of the use of methods such as Fuzzy Logic to predict the production energy consumption early in the product development process
An Exploration Algorithm for Stochastic Simulators Driven by Energy Gradients

Directory of Open Access Journals (Sweden)

Anastasia S. Georgiou

2017-06-01

Full Text Available In recent work, we have illustrated the construction of an exploration geometry on free energy surfaces: the adaptive computer-assisted discovery of an approximate low-dimensional manifold on which the effective dynamics of the system evolves. Constructing such an exploration geometry involves geometry-biased sampling (through both appropriately-initialized unbiased molecular dynamics and through restraining potentials and, machine learning techniques to organize the intrinsic geometry of the data resulting from the sampling (in particular, diffusion maps, possibly enhanced through the appropriate Mahalanobis-type metric. In this contribution, we detail a method for exploring the conformational space of a stochastic gradient system whose effective free energy surface depends on a smaller number of degrees of freedom than the dimension of the phase space. Our approach comprises two steps. First, we study the local geometry of the free energy landscape using diffusion maps on samples computed through stochastic dynamics. This allows us to automatically identify the relevant coarse variables. Next, we use the information garnered in the previous step to construct a new set of initial conditions for subsequent trajectories. These initial conditions are computed so as to explore the accessible conformational space more efficiently than by continuing the previous, unbiased simulations. We showcase this method on a representative test system.
Simulation of Spheromak Evolution and Energy Confinement

International Nuclear Information System (INIS)

Cohen, B.; Hooper, E.; Cohen, R.; Hill, D.; McLean, H.; Wood, R.; Woodruff, S.

2004-01-01

Simulation results are presented that illustrate the formation and decay of a spheromak plasma driven by a coaxial electrostatic plasma gun, and that model the energy confinement of the plasma. The physics of magnetic reconnection during spheromak formation is also illuminated. The simulations are performed with the three-dimensional, time-dependent, resistive magnetohydrodynamic NIMROD code. The dimensional, simulation results are compared to data from the SSPX spheromak experiment at the Lawrence Livermore National Laboratory. The simulation results are tracking the experiment with increasing fidelity (e.g., improved agreement with measurements of the magnetic field, fluctuation amplitudes, and electron temperature) as the simulation has been improved in its representations of the geometry of the experiment (plasma gun and flux conserver), the magnetic bias coils, and the detailed time dependence of the current source driving the plasma gun, and uses realistic parameters. The simulations are providing a better understanding of the dominant physics in SSPX, including when the flux surfaces close and the mechanisms limiting the efficiency of electrostatic drive
System-of-Systems Approach for Integrated Energy Systems Modeling and Simulation: Preprint

Energy Technology Data Exchange (ETDEWEB)

Mittal, Saurabh; Ruth, Mark; Pratt, Annabelle; Lunacek, Monte; Krishnamurthy, Dheepak; Jones, Wesley

2015-08-21

Today’s electricity grid is the most complex system ever built—and the future grid is likely to be even more complex because it will incorporate distributed energy resources (DERs) such as wind, solar, and various other sources of generation and energy storage. The complexity is further augmented by the possible evolution to new retail market structures that provide incentives to owners of DERs to support the grid. To understand and test new retail market structures and technologies such as DERs, demand-response equipment, and energy management systems while providing reliable electricity to all customers, an Integrated Energy System Model (IESM) is being developed at NREL. The IESM is composed of a power flow simulator (GridLAB-D), home energy management systems implemented using GAMS/Pyomo, a market layer, and hardware-in-the-loop simulation (testing appliances such as HVAC, dishwasher, etc.). The IESM is a system-of-systems (SoS) simulator wherein the constituent systems are brought together in a virtual testbed. We will describe an SoS approach for developing a distributed simulation environment. We will elaborate on the methodology and the control mechanisms used in the co-simulation illustrated by a case study.
Simulation of the Energy Saver refrigeration system

International Nuclear Information System (INIS)

Barton, H.R. Jr.; Nicholls, J.E.; Mulholland, G.T.

1981-10-01

The helium refrigeration for the Energy Saver is supplied by a Central Helium Liquefier and 24 Satellite Refrigerators installed over a 1-1/4 square mile area. An interactive, software simulator has been developed to calculate the refrigeration available from the cryogenic system over a wide range of operating conditions. The refrigeration system simulator incorporates models of the components which have been developed to quantitatively describe changes in system performance. The simulator output is presented in a real-time display which has been used to search for the optimal operating conditions of the Satellite-Central system, to examine the effect of an extended range of operating parameters and to identify equipment modifications which would improve the system performance
Computer simulation study of the displacement threshold-energy surface in Cu

International Nuclear Information System (INIS)

King, W.E.; Benedek, R.

1981-01-01

Computer simulations were performed using the molecular-dynamics technique to determine the directional dependence of the threshold energy for production of stable Frenkel pairs in copper. Sharp peaks were observed in the simulated threshold energy surface in between the low-index directions. Threshold energies ranged from approx.25 eV for directions near or to 180 eV at the position of the peak between and . The general topographical features of the simulated threshold-energy surface are in good agreement with those determined from an analysis of recent experiments by King et al. on the basis of a Frenkel-pair resistivity rho/sub F/ = 2.85 x 10 -4 Ω cm. Evidence is presented in favor of this number as opposed to the usually assumed value, rho/sub F/ = 2.00 x 10 -4 Ω cm. The energy dependence of defect production in a number of directions was investigated to determine the importance of nonproductive events above threshold

A method for measuring the energy spectrum of coincidence events in positron emission tomography.

Science.gov (United States)

Goertzen, Andrew L; Stout, David B; Thompson, Christopher J

2010-01-21

Positron emission tomography (PET) system energy response is typically characterized in singles detection mode, yet there are situations in which the energy spectrum of coincidence events might be different than the spectrum measured in singles mode. Examples include imaging with isotopes that emit a prompt gamma in coincidence with a positron emission, imaging with low activity in a LSO/LYSO-based cameras, in which the intrinsic activity is significant, and in high scatter situations where the two 511 keV photons have different scattering probabilities (i.e. off-center line source). The ability to accurately measure the energy spectrum of coincidence events could be used for validating simulation models, optimizing energy discriminator levels and examining scatter models and corrections. For many PET systems operating in coincidence mode, the only method available for estimating the energy spectrum is to step the lower and upper level discriminators (LLD and ULD). Simple measurement techniques such as using a narrow sliding energy window or stepping only the LLD will not yield a spectrum of coincidence events that is accurate for cases where there are different energy components contributing to the spectrum. In this work we propose a new method of measuring the energy spectrum of coincidence events in PET based on a linear combination of two sets of coincident count measurements: one made by stepping the LLD and one made by stepping the ULD. The method was tested using both Monte Carlo simulations of a Siemens microPET R4 camera and measured data acquired on a Siemens Inveon PET camera. The results show that our energy spectrum calculation method accurately measures the coincident energy spectra for cases including the beta/gamma spectrum of the (176)Lu intrinsic activity present in the LSO scintillator crystals, a (68)Ge source and an (124)I source (in which there are prompt gamma-rays emitted together with the positron).
A survey of modelling methods for high-fidelity wind farm simulations using large eddy simulation

DEFF Research Database (Denmark)

Breton, Simon-Philippe; Sumner, J.; Sørensen, Jens Nørkær

2017-01-01

surveys the most common schemes available to model the rotor, atmospheric conditions and terrain effects within current state-of-the-art LES codes, of which an overview is provided. A summary of the experimental research data available for validation of LES codes within the context of single and multiple......Large eddy simulations (LES) of wind farms have the capability to provide valuable and detailed information about the dynamics of wind turbine wakes. For this reason, their use within the wind energy research community is on the rise, spurring the development of new models and methods. This review...
A novel energy-saving method for air-cooled chiller plant by parallel connection

International Nuclear Information System (INIS)

Zhang Xiaosong; Xu Guoying; Chan, K.T.; Yi Xia

2006-01-01

A novel method was put forward for improving the energy efficiency of air-cooled water chiller plant operating on part load conditions. The conventional multiple-chiller plant was proposed to be integrated into one refrigeration cycle, by connecting those separate compressors, condensers and evaporators in parallel, respectively. The integrated multiple-chiller plant uses the electronic expansion valve to control refrigerant flow, achieving variable condensing temperature control. A prototype composed of four reciprocating compressors (including one variable-speed compressor), with total nominal cooling capacity of 120 kW was simulated and experimented. Both the simulative and experimental results indicated that applying this novel energy-saving method, the air-cooled chiller plant could get a significant performance improvement on various part load ratio (PLR) conditions, due to the apparent decrease of condensing temperature and some increase of evaporating temperature. Under the same outdoor temperature of 35 o C, when the PLR decreased from 100% to 50%, the COP increased by about 16.2% in simulation and 9.5% in experiment. Also, the practical refrigeration output ratio of the system was 55% on the condition of 50% PLR
Performance curves of room air conditioners for building energy simulation tools

International Nuclear Information System (INIS)

Meissner, José W.; Abadie, Marc O.; Moura, Luís M.; Mendonça, Kátia C.; Mendes, Nathan

2014-01-01

Highlights: • Experimental characteristic curves for two room air conditioners are presented. • These results can be implemented in building simulation codes. • The energy consumption under different conditions can numerically determine. • The labeled higher energy efficiency product not always provides the best result. - Abstract: In order to improve the modeling of air conditioners in building simulation tools, the characteristic curves for total cooling capacity, sensible cooling capacity and energy efficiency ratio of two room units were determined. They were obtained by means of standard capacity tests on climatic chambers in a set of environmental conditions described by external dry- and internal wet bulb temperatures. Afterward, the performance of these two units and that of four other units, with and without taking into to account the thermodynamic variations of the surrounding environments on it, were compared using a whole building simulation program for simulating a conditioned space. The comparative analysis showed that the air conditioner with the higher energy efficiency rating not always provides the lowest power consumption in real conditions of use
Method and simulation program informed decisions in the early stages of building design

DEFF Research Database (Denmark)

Petersen, Steffen; Svendsen, Svend

2010-01-01

variations. The program then presents the output in a way that enables designers to make informed decisions. The method and the program reduce the need for design iterations, reducing time consumption and construction costs, to obtain the intended energy performance and indoor environment....... for making informed decisions in the early stages of building design to fulfil performance requirements with regard to energy consumption and indoor environment. The method is operationalised in a program that utilises a simple simulation program to make performance predictions of user-defined parameter......The early stages of building design include a number of decisions which have a strong influence on the performance of the building throughout the rest of the process. It is therefore important that designers are aware of the consequences of these design decisions. This paper presents a method...
A combination method for simulation of secondary knock-on atoms of boron carbide induced by neutron irradiation in SPRR-300

International Nuclear Information System (INIS)

Wu, Jian-Chun; Feng, Qi-Jie; Liu, Xian-Kun; Zhan, Chang-Yong; Zou, Yu; Liu, Yao-Guang

2016-01-01

A multiscale sequence of simulation should be used to predict properties of materials under irradiation. Binary collision theory and molecular dynamics (MDs) method are commonly used to characterize the displacement cascades induced by neutrons in a material. In order to reduce the clock time spent for the MD simulation of damages induced by high-energy primary knock-on atoms (PKAs), the damage zones were split into sub-cascade according to the sub-cascade formation criteria. Two well-known codes, Geant4 and TRIM, were used to simulate high-energy PKA-induced cascades in B_4C and then produce the secondary knock-on atom (SKA) energy spectrum. It has been found that both high-energy primary knock-on B and C atoms move a long range in the boron carbide. These atoms produce sub-cascades at the tip of trajectory. The energy received by most of the SKAs is <10 keV, which can be used as input to reduce the clock time spent for MD simulation.
Matrix method for acoustic levitation simulation.

Science.gov (United States)

Andrade, Marco A B; Perez, Nicolas; Buiochi, Flavio; Adamowski, Julio C

2011-08-01

A matrix method is presented for simulating acoustic levitators. A typical acoustic levitator consists of an ultrasonic transducer and a reflector. The matrix method is used to determine the potential for acoustic radiation force that acts on a small sphere in the standing wave field produced by the levitator. The method is based on the Rayleigh integral and it takes into account the multiple reflections that occur between the transducer and the reflector. The potential for acoustic radiation force obtained by the matrix method is validated by comparing the matrix method results with those obtained by the finite element method when using an axisymmetric model of a single-axis acoustic levitator. After validation, the method is applied in the simulation of a noncontact manipulation system consisting of two 37.9-kHz Langevin-type transducers and a plane reflector. The manipulation system allows control of the horizontal position of a small levitated sphere from -6 mm to 6 mm, which is done by changing the phase difference between the two transducers. The horizontal position of the sphere predicted by the matrix method agrees with the horizontal positions measured experimentally with a charge-coupled device camera. The main advantage of the matrix method is that it allows simulation of non-symmetric acoustic levitators without requiring much computational effort.
Micro energy harvesting from ambient motion : modeling, simulation and design

Energy Technology Data Exchange (ETDEWEB)

Blystad, Lars-Cyril

2012-07-01

Vibration energy harvesting is the process of converting available ambient kinetic energy into useful electrical energy. It can be done on large scale with e.g. a wind-driven turbine. This thesis deals with small scale energy harvesters that are suitable for fabrication in Micro electromechanical Systems (MEMS) technologies. Such MEMS energy harvesters have the potential to supply power for micro power devices. Modeling, simulation and design of MEMS vibration energy harvesters are the foci of this thesis. Transduction mechanisms that are covered are electrostatic and piezoelectric. Electric equivalent circuits are obtained for the use in electromechanical simulations with the circuit simulator SPICE. The feasibility of simulating both narrow- and broadband vibrations, to model different external driving forces, in a standard circuit simulator is demonstrated. Comparisons of the har- vesters performance for different excitations are presented. A selection of passive and active power conditioning circuits is investigated and their performances compared. The active nonlinear switching conversion circuitry performs better than simple passive circuitry, especially when mechanical end stops are in effect. The active switching circuits give higher electromechanical damping, and thus can be driven at higher acceleration amplitudes before end stops are engaged. Mechanical end stops have to be present in all MEMS vibrational energy harvesters. Either due to space limitations, reliability issues, Simliberate introduction of nonlinearities or a combination of these. ulations in the thesis include mechanical end stops and thus include the corresponding nonlinearities introduced in the system. When the mechanical end stops are hit by the proof mass during high-amplitude vibrations, nonlinear effects such as saturation and jumps are present. The end stops increase the effective bandwidth at large acceleration amplitudes. End stops limit the output power for sinusoidal
Monte Carlo simulation of energy deposition by low-energy electrons in molecular hydrogen

Science.gov (United States)

Heaps, M. G.; Furman, D. R.; Green, A. E. S.

1975-01-01

A set of detailed atomic cross sections has been used to obtain the spatial deposition of energy by 1-20-eV electrons in molecular hydrogen by a Monte Carlo simulation of the actual trajectories. The energy deposition curve (energy per distance traversed) is quite peaked in the forward direction about the entry point for electrons with energies above the threshold of the electronic states, but the peak decreases and broadens noticeably as the electron energy decreases below 10 eV (threshold for the lowest excitable electronic state of H2). The curve also assumes a very symmetrical shape for energies below 10 eV, indicating the increasing importance of elastic collisions in determining the shape of the curve, although not the mode of energy deposition.
Design method of a power management strategy for variable battery capacities range-extended electric vehicles to improve energy efficiency and cost-effectiveness

International Nuclear Information System (INIS)

Du, Jiuyu; Chen, Jingfu; Song, Ziyou; Gao, Mingming; Ouyang, Minggao

2017-01-01

Energy management strategy and battery capacity are the primary factors for the energy efficiency of range-extended electric buses (REEBs). To improve the energy efficiency of REEBs developed by Tsinghua University, an optimal design method of global optimization-based strategy is investigated. It is real-time and adaptive to variable traction battery capacities of series REEBs. For simulation, the physical model of REEB and key components are established. The optimal strategy is first extracted by the power split ratio (PSR) from REEB simulation result with dynamic program (DP) algorithm. The power distribution map is obtained by series simulations for variable battery capacity options. The control law for developing optimal strategy are achieved by cluster regression for power distribution data. To verify the effect of the proposed energy management strategy, characteristics of powertrain, energy efficiency, operating cost, and computing time are ultimately analyzed. Simulation results show that the energy efficiency of the global optimization-based strategy presented in this paper is similar to that of the DP strategy. Therefore, the overall energy efficiency can be significantly improved compared with that of the CDCS strategy, and operating costs can be substantially reduced. The feasibility of candidate control strategies is thereby assessed via the employment of variable parameters. - Highlights: • Analysis method of powertrain energy efficiency and power distribution is proposed. • The power distribution rules of strategy with variable battery capacities are achieved. • The parametric method of proposed PSR-RB strategy is presented. • The energy efficiency of powertrain is analysis by flow analysis method. • The energy management strategy is global optimization-based and real-time.
Building Performance Simulation tools for planning of energy efficiency retrofits

DEFF Research Database (Denmark)

Mondrup, Thomas Fænø; Karlshøj, Jan; Vestergaard, Flemming

2014-01-01

Designing energy efficiency retrofits for existing buildings will bring environmental, economic, social, and health benefits. However, selecting specific retrofit strategies is complex and requires careful planning. In this study, we describe a methodology for adopting Building Performance...... to energy efficiency retrofits in social housing. To generate energy savings, we focus on optimizing the building envelope. We evaluate alternative building envelope actions using procedural solar radiation and daylight simulations. In addition, we identify the digital information flow and the information...... Simulation (BPS) tools as energy and environmentally conscious decision-making aids. The methodology has been developed to screen buildings for potential improvements and to support the development of retrofit strategies. We present a case study of a Danish renovation project, implementing BPS approaches...
Application of State Quantization-Based Methods in HEP Particle Transport Simulation

Science.gov (United States)

Santi, Lucio; Ponieman, Nicolás; Jun, Soon Yung; Genser, Krzysztof; Elvira, Daniel; Castro, Rodrigo

2017-10-01

Simulation of particle-matter interactions in complex geometries is one of the main tasks in high energy physics (HEP) research. An essential aspect of it is an accurate and efficient particle transportation in a non-uniform magnetic field, which includes the handling of volume crossings within a predefined 3D geometry. Quantized State Systems (QSS) is a family of numerical methods that provides attractive features for particle transportation processes, such as dense output (sequences of polynomial segments changing only according to accuracy-driven discrete events) and lightweight detection and handling of volume crossings (based on simple root-finding of polynomial functions). In this work we present a proof-of-concept performance comparison between a QSS-based standalone numerical solver and an application based on the Geant4 simulation toolkit, with its default Runge-Kutta based adaptive step method. In a case study with a charged particle circulating in a vacuum (with interactions with matter turned off), in a uniform magnetic field, and crossing up to 200 volume boundaries twice per turn, simulation results showed speedups of up to 6 times in favor of QSS while it being 10 times slower in the case with zero volume boundaries.
Consistent post-reaction vibrational energy redistribution in DSMC simulations using TCE model

Science.gov (United States)

Borges Sebastião, Israel; Alexeenko, Alina

2016-10-01

The direct simulation Monte Carlo (DSMC) method has been widely applied to study shockwaves, hypersonic reentry flows, and other nonequilibrium flow phenomena. Although there is currently active research on high-fidelity models based on ab initio data, the total collision energy (TCE) and Larsen-Borgnakke (LB) models remain the most often used chemistry and relaxation models in DSMC simulations, respectively. The conventional implementation of the discrete LB model, however, may not satisfy detailed balance when recombination and exchange reactions play an important role in the flow energy balance. This issue can become even more critical in reacting mixtures involving polyatomic molecules, such as in combustion. In this work, this important shortcoming is addressed and an empirical approach to consistently specify the post-reaction vibrational states close to thermochemical equilibrium conditions is proposed within the TCE framework. Following Bird's quantum-kinetic (QK) methodology for populating post-reaction states, the new TCE-based approach involves two main steps. The state-specific TCE reaction probabilities for a forward reaction are first pre-computed from equilibrium 0-D simulations. These probabilities are then employed to populate the post-reaction vibrational states of the corresponding reverse reaction. The new approach is illustrated by application to exchange and recombination reactions relevant to H2-O2 combustion processes.
Simulation-based Investigations of Electrostatic Beam Energy Analysers

CERN Document Server

Pahl, Hannes

2015-01-01

An energy analyser is needed to measure the beam energy profile behind the REX-EBIS at ISOLDE. The device should be able to operate with an accuracy of 1 V at voltages up to 30 kV. In order to find a working concept for an electrostatic energy analyser different designs were evaluated with simulations. A spherical device and its design issues are presented. The potential deformation effects of grids at high voltages and their influence on the energy resolution were investigated. First tests were made with a grid-free ring electrode device and show promising results.
Aero-Hydro-Elastic Simulation Platform for Wave Energy Systems and floating Wind Turbines

DEFF Research Database (Denmark)

Kallesøe, Bjarne Skovmose

This report present results from the PSO project 2008-1-10092 entitled Aero-Hydro-Elastic Simulation Platform for Wave Energy Systems and floating Wind Turbines that deals with measurements, modelling and simulations of the world’s first combined wave and wind energy platform. The floating energy...
Minimization of energy consumption in HVAC systems with data-driven models and an interior-point method

International Nuclear Information System (INIS)

Kusiak, Andrew; Xu, Guanglin; Zhang, Zijun

2014-01-01

Highlights: • We study the energy saving of HVAC systems with a data-driven approach. • We conduct an in-depth analysis of the topology of developed Neural Network based HVAC model. • We apply interior-point method to solving a Neural Network based HVAC optimization model. • The uncertain building occupancy is incorporated in the minimization of HVAC energy consumption. • A significant potential of saving HVAC energy is discovered. - Abstract: In this paper, a data-driven approach is applied to minimize energy consumption of a heating, ventilating, and air conditioning (HVAC) system while maintaining the thermal comfort of a building with uncertain occupancy level. The uncertainty of arrival and departure rate of occupants is modeled by the Poisson and uniform distributions, respectively. The internal heating gain is calculated from the stochastic process of the building occupancy. Based on the observed and simulated data, a multilayer perceptron algorithm is employed to model and simulate the HVAC system. The data-driven models accurately predict future performance of the HVAC system based on the control settings and the observed historical information. An optimization model is formulated and solved with the interior-point method. The optimization results are compared with the results produced by the simulation models
Simulation of the human energy system / Cornelis Petrus Botha

OpenAIRE

Botha, Cornelis Petrus

2002-01-01

Preface - Biotechnology is generally accepted to be the next economical wave of the future. In order to attain the many benefits associated with this growing industry simulation modelling techniques have to be implemented successfully. One of the simulations that ne' ed to be performed is that of the human energy system. Pharmaceutical companies are currently pouring vast amounts of capital into research regarding simulation of bodily processes. Their aim is to develop cure...
Energy conservation in molecular dynamics simulations of classical systems

DEFF Research Database (Denmark)

Toxværd, Søren; Heilmann, Ole; Dyre, J. C.

2012-01-01

Classical Newtonian dynamics is analytic and the energy of an isolated system is conserved. The energy of such a system, obtained by the discrete “Verlet” algorithm commonly used in molecular dynamics simulations, fluctuates but is conserved in the mean. This is explained by the existence...
Issues to Be Solved for Energy Simulation of An Existing Office Building

Directory of Open Access Journals (Sweden)

Ki Uhn Ahn

2016-04-01

Full Text Available With the increasing focus on low energy buildings and the need to develop sustainable built environments, Building Energy Performance Simulation (BEPS tools have been widely used. However, many issues remain when applying BEPS tools to existing buildings. This paper presents the issues that need to be solved for the application of BEPS tools to an existing office building. The selected building is an office building with 33 stories above ground, six underground levels, and a total floor area of 91,898 m2. The issues to be discussed in this paper are as follows: (1 grey data not ready for simulation; (2 subjective assumptions and judgments on energy modeling; (3 stochastic characteristics of building performance and occupants behavior; (4 verification of model fidelity-comparison of aggregated energy; (5 verification of model fidelity-calibration by trial and error; and (6 use of simulation model for real-time energy management. This study investigates the aforementioned issues and explains the factors that should be considered to address these issues when developing a dynamic simulation model for existing buildings.
TOWARD A COMPLETE ACCOUNTING OF ENERGY AND MOMENTUM FROM STELLAR FEEDBACK IN GALAXY FORMATION SIMULATIONS

Energy Technology Data Exchange (ETDEWEB)

Agertz, Oscar; Kravtsov, Andrey V.; Leitner, Samuel N.; Gnedin, Nickolay Y.

2013-05-21

We investigate the momentum and energy budget of stellar feedback during different stages of stellar evolution, and study its impact on the interstellar medium (ISM) using simulations of local star-forming regions and galactic disks at the resolution affordable in modern cosmological zoom-in simulations. In particular, we present a novel subgrid model for the momentum injection due to radiation pressure and stellar winds from massive stars during early, pre-supernova (pre-SN) evolutionary stages of young star clusters. Early injection of momentum acts to clear out dense gas in star-forming regions, hence limiting star formation. The reduced gas density mitigates radiative losses of thermal feedback energy from subsequent SN explosions. The detailed impact of stellar feedback depends sensitively on the implementation and choice of parameters. Somewhat encouragingly, we find that implementations in which feedback is efficient lead to approximate self-regulation of the global star formation efficiency. We compare simulation results using our feedback implementation to other phenomenological feedback methods, where thermal feedback energy is allowed to dissipate over timescales longer than the formal gas cooling time. We find that simulations with maximal momentum injection suppress star formation to a similar degree as is found in simulations adopting adiabatic thermal feedback. However, different feedback schemes are found to produce significant differences in the density and thermodynamic structure of the ISM, and are hence expected to have a qualitatively different impact on galaxy evolution.

TOWARD A COMPLETE ACCOUNTING OF ENERGY AND MOMENTUM FROM STELLAR FEEDBACK IN GALAXY FORMATION SIMULATIONS

International Nuclear Information System (INIS)

Agertz, Oscar; Kravtsov, Andrey V.; Leitner, Samuel N.; Gnedin, Nickolay Y.

2013-01-01

We investigate the momentum and energy budget of stellar feedback during different stages of stellar evolution, and study its impact on the interstellar medium (ISM) using simulations of local star-forming regions and galactic disks at the resolution affordable in modern cosmological zoom-in simulations. In particular, we present a novel subgrid model for the momentum injection due to radiation pressure and stellar winds from massive stars during early, pre-supernova (pre-SN) evolutionary stages of young star clusters. Early injection of momentum acts to clear out dense gas in star-forming regions, hence limiting star formation. The reduced gas density mitigates radiative losses of thermal feedback energy from subsequent SN explosions. The detailed impact of stellar feedback depends sensitively on the implementation and choice of parameters. Somewhat encouragingly, we find that implementations in which feedback is efficient lead to approximate self-regulation of the global star formation efficiency. We compare simulation results using our feedback implementation to other phenomenological feedback methods, where thermal feedback energy is allowed to dissipate over timescales longer than the formal gas cooling time. We find that simulations with maximal momentum injection suppress star formation to a similar degree as is found in simulations adopting adiabatic thermal feedback. However, different feedback schemes are found to produce significant differences in the density and thermodynamic structure of the ISM, and are hence expected to have a qualitatively different impact on galaxy evolution.
Analysis of retarding field energy analyzer transmission by simulation of ion trajectories

Science.gov (United States)

van de Ven, T. H. M.; de Meijere, C. A.; van der Horst, R. M.; van Kampen, M.; Banine, V. Y.; Beckers, J.

2018-04-01

Retarding field energy analyzers (RFEAs) are used routinely for the measurement of ion energy distribution functions. By contrast, their ability to measure ion flux densities has been considered unreliable because of lack of knowledge about the effective transmission of the RFEA grids. In this work, we simulate the ion trajectories through a three-gridded RFEA using the simulation software SIMION. Using idealized test cases, it is shown that at high ion energy (i.e., >100 eV) the transmission is equal to the optical transmission rather than the product of the individual grid transparencies. Below 20 eV, ion trajectories are strongly influenced by the electric fields in between the grids. In this region, grid alignment and ion focusing effects contribute to fluctuations in transmission with ion energy. Subsequently the model has been used to simulate the transmission and energy resolution of an experimental RFEA probe. Grid misalignments reduce the transmission fluctuations at low energy. The model predicts the minimum energy resolution, which has been confirmed experimentally by irradiating the probe with a beam of ions with a small energy bandwidth.
Free Energy, Enthalpy and Entropy from Implicit Solvent End-Point Simulations.

Science.gov (United States)

Fogolari, Federico; Corazza, Alessandra; Esposito, Gennaro

2018-01-01

Free energy is the key quantity to describe the thermodynamics of biological systems. In this perspective we consider the calculation of free energy, enthalpy and entropy from end-point molecular dynamics simulations. Since the enthalpy may be calculated as the ensemble average over equilibrated simulation snapshots the difficulties related to free energy calculation are ultimately related to the calculation of the entropy of the system and in particular of the solvent entropy. In the last two decades implicit solvent models have been used to circumvent the problem and to take into account solvent entropy implicitly in the solvation terms. More recently outstanding advancement in both implicit solvent models and in entropy calculations are making the goal of free energy estimation from end-point simulations more feasible than ever before. We review briefly the basic theory and discuss the advancements in light of practical applications.
Free Energy, Enthalpy and Entropy from Implicit Solvent End-Point Simulations

Directory of Open Access Journals (Sweden)

Federico Fogolari

2018-02-01

Full Text Available Free energy is the key quantity to describe the thermodynamics of biological systems. In this perspective we consider the calculation of free energy, enthalpy and entropy from end-point molecular dynamics simulations. Since the enthalpy may be calculated as the ensemble average over equilibrated simulation snapshots the difficulties related to free energy calculation are ultimately related to the calculation of the entropy of the system and in particular of the solvent entropy. In the last two decades implicit solvent models have been used to circumvent the problem and to take into account solvent entropy implicitly in the solvation terms. More recently outstanding advancement in both implicit solvent models and in entropy calculations are making the goal of free energy estimation from end-point simulations more feasible than ever before. We review briefly the basic theory and discuss the advancements in light of practical applications.
High Energy Ion Bombardment Simulation Facility at the University of Pittsburgh

International Nuclear Information System (INIS)

McGruer, J.N.; Choyke, W.J.; Doyle, N.J.; Spitznagel, J.A.

1975-01-01

The High Energy Ion Bombardment Simulation (HEIBS) Facility located at the University of Pittsburgh is now operational. The E-22 tandem accelerator of the Nuclear Physics Laboratory, fitted with a UNIS source, provides the heavy high energy ions. An auxiliary Van de Graaff accelerator is used for the simultaneous production of He ions. Special features of the simulation laboratory are reported
Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r-1 summation

International Nuclear Information System (INIS)

Wolf, D.; Keblinski, P.; Phillpot, S.R.; Eggebrecht, J.

1999-01-01

Based on a recent result showing that the net Coulomb potential in condensed ionic systems is rather short ranged, an exact and physically transparent method permitting the evaluation of the Coulomb potential by direct summation over the r -1 Coulomb pair potential is presented. The key observation is that the problems encountered in determining the Coulomb energy by pairwise, spherically truncated r -1 summation are a direct consequence of the fact that the system summed over is practically never neutral. A simple method is developed that achieves charge neutralization wherever the r -1 pair potential is truncated. This enables the extraction of the Coulomb energy, forces, and stresses from a spherically truncated, usually charged environment in a manner that is independent of the grouping of the pair terms. The close connection of our approach with the Ewald method is demonstrated and exploited, providing an efficient method for the simulation of even highly disordered ionic systems by direct, pairwise r -1 summation with spherical truncation at rather short range, i.e., a method which fully exploits the short-ranged nature of the interactions in ionic systems. The method is validated by simulations of crystals, liquids, and interfacial systems, such as free surfaces and grain boundaries. copyright 1999 American Institute of Physics
An Energy Oriented Model and Simulator for Wireless Sensor etworks

African Journals Online (AJOL)

Nafiisah

Wireless Sensor Network, Energy Modeling, Simulation, Energy. Efficiency ..... xMBCR: This scheme is based on the MBCR strategy, but improves the battery ... Moreover WSNs require large scale deployment (smart dusts) in remote and.
Extended phase-space methods for enhanced sampling in molecular simulations: a review

Directory of Open Access Journals (Sweden)

Hiroshi eFujisaki

2015-09-01

Full Text Available Molecular Dynamics simulations are a powerful approach to study biomolecular conformational changes or protein-ligand, protein-protein and protein-DNA/RNA interactions. Straightforward applications however are often hampered by incomplete sampling, since in a typical simulated trajectory the system will spend most of its time trapped by high energy barriers in restricted regions of the configuration space. Over the years, several techniques have been designed to overcome this problem and enhance space sampling. Here, we review a class of methods that rely on the idea of extending the set of dynamical variables of the system by adding extra ones associated to functions describing the process under study. In particular, we illustrate the Temperature Accelerated Molecular Dynamics (TAMD, Logarithmic Mean Force Dynamics (LogMFD, andMultiscale Enhanced Sampling (MSES algorithms. We also discuss combinations with techniques for searching reaction paths. We show the advantages presented by this approach and how it allows to quickly sample important regions of the free energy landscape via automatic exploration.
2-d Simulations of Test Methods

DEFF Research Database (Denmark)

Thrane, Lars Nyholm

2004-01-01

One of the main obstacles for the further development of self-compacting concrete is to relate the fresh concrete properties to the form filling ability. Therefore, simulation of the form filling ability will provide a powerful tool in obtaining this goal. In this paper, a continuum mechanical...... approach is presented by showing initial results from 2-d simulations of the empirical test methods slump flow and L-box. This method assumes a homogeneous material, which is expected to correspond to particle suspensions e.g. concrete, when it remains stable. The simulations have been carried out when...... using both a Newton and Bingham model for characterisation of the rheological properties of the concrete. From the results, it is expected that both the slump flow and L-box can be simulated quite accurately when the model is extended to 3-d and the concrete is characterised according to the Bingham...
A hybrid Genetic Algorithm and Monte Carlo simulation approach to predict hourly energy consumption and generation by a cluster of Net Zero Energy Buildings

International Nuclear Information System (INIS)

Garshasbi, Samira; Kurnitski, Jarek; Mohammadi, Yousef

2016-01-01

Graphical abstract: The energy consumption and renewable generation in a cluster of NZEBs are modeled by a novel hybrid Genetic Algorithm and Monte Carlo simulation approach and used for the prediction of instantaneous and cumulative net energy balances and hourly amount of energy taken from and supplied to the central energy grid. - Highlights: • Hourly energy consumption and generation by a cluster of NZEBs was simulated. • Genetic Algorithm and Monte Carlo simulation approach were employed. • Dampening effect of energy used by a cluster of buildings was demonstrated. • Hourly amount of energy taken from and supplied to the grid was simulated. • Results showed that NZEB cluster was 63.5% grid dependant on annual bases. - Abstract: Employing a hybrid Genetic Algorithm (GA) and Monte Carlo (MC) simulation approach, energy consumption and renewable energy generation in a cluster of Net Zero Energy Buildings (NZEBs) was thoroughly investigated with hourly simulation. Moreover, the cumulative energy consumption and generation of the whole cluster and each individual building within the simulation space were accurately monitored and reported. The results indicate that the developed simulation algorithm is able to predict the total instantaneous and cumulative amount of energy taken from and supplied to the central energy grid over any time period. During the course of simulation, about 60–100% of total daily generated renewable energy was consumed by NZEBs and up to 40% of that was fed back into the central energy grid as surplus energy. The minimum grid dependency of the cluster was observed in June and July where 11.2% and 9.9% of the required electricity was supplied from the central energy grid, respectively. On the other hand, the NZEB cluster was strongly grid dependant in January and December by importing 70.7% and 76.1% of its required energy demand via the central energy grid, in the order given. Simulation results revealed that the cluster was 63
A Vibration Control Method for the Flexible Arm Based on Energy Migration

Directory of Open Access Journals (Sweden)

Yushu Bian

2015-01-01

Full Text Available A vibration control method based on energy migration is proposed to decrease vibration response of the flexible arm undergoing rigid motion. A type of vibration absorber is suggested and gives rise to the inertial coupling between the modes of the flexible arm and the absorber. By analyzing 1 : 2 internal resonance, it is proved that the internal resonance can be successfully created and the exchange of vibration energy is existent. Due to the inertial coupling, the damping enhancement effect is revealed. Via the inertial coupling, vibration energy of the flexible arm can be dissipated by not only the damping of the vibration absorber but also its own enhanced damping, thereby effectively decreasing vibration. Through numerical simulations and analyses, it is proven that this method is feasible in controlling nonlinear vibration of the flexible arm undergoing rigid motion.
Simulation of water-energy fluxes through small-scale reservoir systems under limited data availability

Science.gov (United States)

Papoulakos, Konstantinos; Pollakis, Giorgos; Moustakis, Yiannis; Markopoulos, Apostolis; Iliopoulou, Theano; Dimitriadis, Panayiotis; Koutsoyiannis, Demetris; Efstratiadis, Andreas

2017-04-01

Small islands are regarded as promising areas for developing hybrid water-energy systems that combine multiple sources of renewable energy with pumped-storage facilities. Essential element of such systems is the water storage component (reservoir), which implements both flow and energy regulations. Apparently, the representation of the overall water-energy management problem requires the simulation of the operation of the reservoir system, which in turn requires a faithful estimation of water inflows and demands of water and energy. Yet, in small-scale reservoir systems, this task in far from straightforward, since both the availability and accuracy of associated information is generally very poor. For, in contrast to large-scale reservoir systems, for which it is quite easy to find systematic and reliable hydrological data, in the case of small systems such data may be minor or even totally missing. The stochastic approach is the unique means to account for input data uncertainties within the combined water-energy management problem. Using as example the Livadi reservoir, which is the pumped storage component of the small Aegean island of Astypalaia, Greece, we provide a simulation framework, comprising: (a) a stochastic model for generating synthetic rainfall and temperature time series; (b) a stochastic rainfall-runoff model, whose parameters cannot be inferred through calibration and, thus, they are represented as correlated random variables; (c) a stochastic model for estimating water supply and irrigation demands, based on simulated temperature and soil moisture, and (d) a daily operation model of the reservoir system, providing stochastic forecasts of water and energy outflows. Acknowledgement: This research is conducted within the frame of the undergraduate course "Stochastic Methods in Water Resources" of the National Technical University of Athens (NTUA). The School of Civil Engineering of NTUA provided moral support for the participation of the students
Power-Energy Simulation for Multi-Core Processors in Bench-marking

Directory of Open Access Journals (Sweden)

Mona A. Abou-Of

2017-01-01

Full Text Available At Microarchitectural level, multi-core processor, as a complex System on Chip, has sophisticated on-chip components including cores, shared caches, interconnects and system controllers such as memory and ethernet controllers. At technological level, architects should consider the device types forecast in the International Technology Roadmap for Semiconductors (ITRS. Energy simulation enables architects to study two important metrics simultaneously. Timing is a key element of the CPU performance that imposes constraints on the CPU target clock frequency. Power and the resulting heat impose more severe design constraints, such as core clustering, while semiconductor industry is providing more transistors in the die area in pace with Moore’s law. Energy simulators provide a solution for such serious challenge. Energy is modelled either by combining performance benchmarking tool with a power simulator or by an integrated framework of both performance simulator and power proﬁling system. This article presents and asses trade-oﬀs between diﬀerent architectures using four cores battery-powered mobile systems by running a custom-made and a standard benchmark tools. The experimental results assure the Energy/ Frequency convexity rule over a range of frequency settings on diﬀerent number of enabled cores. The reported results show that increasing the number of cores has a great eﬀect on increasing the power consumption. However, a minimum energy dissipation will occur at a lower frequency which reduces the power consumption. Despite that, increasing the number of cores will also increase the eﬀective cores value which will reﬂect a better processor performance.
Energy deposition profile on ISOLDE Beam Dumps by FLUKA simulations

CERN Document Server

Vlachoudis, V

2014-01-01

In this report an estimation of the energy deposited on the current ISOLDE beam dumps obtained by means of FLUKA simulation code is presented. This is done for both ones GPS and HRS. Some estimations of temperature raise are given based on the assumption of adiabatic increase from energy deposited by the impinging protons. However, the results obtained here in relation to temperature are only a rough estimate. They are meant to be further studied through thermomechanical simulations using the energyprofiles hereby obtained.
On the properties of energy stable flux reconstruction schemes for implicit large eddy simulation

Science.gov (United States)

Vermeire, B. C.; Vincent, P. E.

2016-12-01

We begin by investigating the stability, order of accuracy, and dispersion and dissipation characteristics of the extended range of energy stable flux reconstruction (E-ESFR) schemes in the context of implicit large eddy simulation (ILES). We proceed to demonstrate that subsets of the E-ESFR schemes are more stable than collocation nodal discontinuous Galerkin methods recovered with the flux reconstruction approach (FRDG) for marginally-resolved ILES simulations of the Taylor-Green vortex. These schemes are shown to have reduced dissipation and dispersion errors relative to FRDG schemes of the same polynomial degree and, simultaneously, have increased Courant-Friedrichs-Lewy (CFL) limits. Finally, we simulate turbulent flow over an SD7003 aerofoil using two of the most stable E-ESFR schemes identified by the aforementioned Taylor-Green vortex experiments. Results demonstrate that subsets of E-ESFR schemes appear more stable than the commonly used FRDG method, have increased CFL limits, and are suitable for ILES of complex turbulent flows on unstructured grids.
Hybrid Building Performance Simulation Models for Industrial Energy Efficiency Applications

Directory of Open Access Journals (Sweden)

Peter Smolek

2018-06-01

Full Text Available In the challenge of achieving environmental sustainability, industrial production plants, as large contributors to the overall energy demand of a country, are prime candidates for applying energy efficiency measures. A modelling approach using cubes is used to decompose a production facility into manageable modules. All aspects of the facility are considered, classified into the building, energy system, production and logistics. This approach leads to specific challenges for building performance simulations since all parts of the facility are highly interconnected. To meet this challenge, models for the building, thermal zones, energy converters and energy grids are presented and the interfaces to the production and logistics equipment are illustrated. The advantages and limitations of the chosen approach are discussed. In an example implementation, the feasibility of the approach and models is shown. Different scenarios are simulated to highlight the models and the results are compared.
Radiation physics of high power spallation targets. State of the art simulation methods and experiments, the 'European Spallation Source' (ESS)

International Nuclear Information System (INIS)

Filges, D.; Cloth, P.; Neef, R.D.; Schaal, H.

1998-01-01

Particle transport and nuclear interactions of planned high power spallation targets with GeV proton beams can be simulated using widely developed Monte Carlo transport methods. This includes available high energy radiation transport codes and systems for low energy, earlier developed for reactor physics and fusion technology. Monte Carlo simulation codes and applied methods are discussed. The capabilities of the world-wide existing state-of-the-art computer code systems are demonstrated. Results of computational studies for the 'European Spallation Source' (ESS) mercury high power target station are given. The needs for spallation related data and planned experiments are shown. (author)
A modular method to handle multiple time-dependent quantities in Monte Carlo simulations

International Nuclear Information System (INIS)

Shin, J; Faddegon, B A; Perl, J; Schümann, J; Paganetti, H

2012-01-01

A general method for handling time-dependent quantities in Monte Carlo simulations was developed to make such simulations more accessible to the medical community for a wide range of applications in radiotherapy, including fluence and dose calculation. To describe time-dependent changes in the most general way, we developed a grammar of functions that we call ‘Time Features’. When a simulation quantity, such as the position of a geometrical object, an angle, a magnetic field, a current, etc, takes its value from a Time Feature, that quantity varies over time. The operation of time-dependent simulation was separated into distinct parts: the Sequence samples time values either sequentially at equal increments or randomly from a uniform distribution (allowing quantities to vary continuously in time), and then each time-dependent quantity is calculated according to its Time Feature. Due to this modular structure, time-dependent simulations, even in the presence of multiple time-dependent quantities, can be efficiently performed in a single simulation with any given time resolution. This approach has been implemented in TOPAS (TOol for PArticle Simulation), designed to make Monte Carlo simulations with Geant4 more accessible to both clinical and research physicists. To demonstrate the method, three clinical situations were simulated: a variable water column used to verify constancy of the Bragg peak of the Crocker Lab eye treatment facility of the University of California, the double-scattering treatment mode of the passive beam scattering system at Massachusetts General Hospital (MGH), where a spinning range modulator wheel accompanied by beam current modulation produces a spread-out Bragg peak, and the scanning mode at MGH, where time-dependent pulse shape, energy distribution and magnetic fields control Bragg peak positions. Results confirm the clinical applicability of the method. (paper)
Atomic-level computer simulation

International Nuclear Information System (INIS)

Adams, J.B.; Rockett, Angus; Kieffer, John; Xu Wei; Nomura, Miki; Kilian, K.A.; Richards, D.F.; Ramprasad, R.

1994-01-01

This paper provides a broad overview of the methods of atomic-level computer simulation. It discusses methods of modelling atomic bonding, and computer simulation methods such as energy minimization, molecular dynamics, Monte Carlo, and lattice Monte Carlo. ((orig.))
Numerical simulations of granular dynamics: I. Hard-sphere discrete element method and tests

Science.gov (United States)

Richardson, Derek C.; Walsh, Kevin J.; Murdoch, Naomi; Michel, Patrick

2011-03-01

We present a new particle-based (discrete element) numerical method for the simulation of granular dynamics, with application to motions of particles on small solar system body and planetary surfaces. The method employs the parallel N-body tree code pkdgrav to search for collisions and compute particle trajectories. Collisions are treated as instantaneous point-contact events between rigid spheres. Particle confinement is achieved by combining arbitrary combinations of four provided wall primitives, namely infinite plane, finite disk, infinite cylinder, and finite cylinder, and degenerate cases of these. Various wall movements, including translation, oscillation, and rotation, are supported. We provide full derivations of collision prediction and resolution equations for all geometries and motions. Several tests of the method are described, including a model granular “atmosphere” that achieves correct energy equipartition, and a series of tumbler simulations that show the expected transition from tumbling to centrifuging as a function of rotation rate.

Co-simulation of building energy simulation and computational fluid dynamics for whole-building heat, air and moisture engineering

NARCIS (Netherlands)

Mirsadeghi, M.

2011-01-01

Building performance simulation (BPS) is widely applied to analyse heat, air and moisture (HAM) related issues in the indoor environment such as energy consumption, thermal comfort, condensation and mould growth. The uncertainty associated with such simulations can be high, and incorrect simulation
A wavelet-based Gaussian method for energy dispersive X-ray fluorescence spectrum

Directory of Open Access Journals (Sweden)

Pan Liu

2017-05-01

Full Text Available This paper presents a wavelet-based Gaussian method (WGM for the peak intensity estimation of energy dispersive X-ray fluorescence (EDXRF. The relationship between the parameters of Gaussian curve and the wavelet coefficients of Gaussian peak point is firstly established based on the Mexican hat wavelet. It is found that the Gaussian parameters can be accurately calculated by any two wavelet coefficients at the peak point which has to be known. This fact leads to a local Gaussian estimation method for spectral peaks, which estimates the Gaussian parameters based on the detail wavelet coefficients of Gaussian peak point. The proposed method is tested via simulated and measured spectra from an energy X-ray spectrometer, and compared with some existing methods. The results prove that the proposed method can directly estimate the peak intensity of EDXRF free from the background information, and also effectively distinguish overlap peaks in EDXRF spectrum.
Experimental parameterization of an energy function for the simulation of unfolded proteins

DEFF Research Database (Denmark)

Norgaard, A.B.; Ferkinghoff-Borg, Jesper; Lindorff-Larsen, K.

2008-01-01

The determination of conformational preferences in unfolded and disordered proteins is an important challenge in structural biology. We here describe an algorithm to optimize energy functions for the simulation of unfolded proteins. The procedure is based on the maximum likelihood principle and e...... and can be applied to a range of experimental data and energy functions including the force fields used in molecular dynamics simulations.......The determination of conformational preferences in unfolded and disordered proteins is an important challenge in structural biology. We here describe an algorithm to optimize energy functions for the simulation of unfolded proteins. The procedure is based on the maximum likelihood principle...
CALIBRATED ULTRA FAST IMAGE SIMULATIONS FOR THE DARK ENERGY SURVEY

Energy Technology Data Exchange (ETDEWEB)

Bruderer, Claudio; Chang, Chihway; Refregier, Alexandre; Amara, Adam; Bergé, Joel; Gamper, Lukas, E-mail: claudio.bruderer@phys.ethz.ch [Institute for Astronomy, Department of Physics, ETH Zurich, Wolfgang-Pauli-Strasse 27, 8093 Zürich (Switzerland)

2016-01-20

Image simulations are becoming increasingly important in understanding the measurement process of the shapes of galaxies for weak lensing and the associated systematic effects. For this purpose we present the first implementation of the Monte Carlo Control Loops (MCCL), a coherent framework for studying systematic effects in weak lensing. It allows us to model and calibrate the shear measurement process using image simulations from the Ultra Fast Image Generator (UFig) and the image analysis software SExtractor. We apply this framework to a subset of the data taken during the Science Verification period (SV) of the Dark Energy Survey (DES). We calibrate the UFig simulations to be statistically consistent with one of the SV images, which covers ∼0.5 square degrees. We then perform tolerance analyses by perturbing six simulation parameters and study their impact on the shear measurement at the one-point level. This allows us to determine the relative importance of different parameters. For spatially constant systematic errors and point-spread function, the calibration of the simulation reaches the weak lensing precision needed for the DES SV survey area. Furthermore, we find a sensitivity of the shear measurement to the intrinsic ellipticity distribution, and an interplay between the magnitude-size and the pixel value diagnostics in constraining the noise model. This work is the first application of the MCCL framework to data and shows how it can be used to methodically study the impact of systematics on the cosmic shear measurement.
Evaluation of full-scope simulator testing methods

International Nuclear Information System (INIS)

Feher, M.P.; Moray, N.; Senders, J.W.; Biron, K.

1995-03-01

This report discusses the use of full scope nuclear power plant simulators in licensing examinations for Unit First Operators of CANDU reactors. The existing literature is reviewed, and an annotated bibliography of the more important sources provided. Since existing methods are judged inadequate, conceptual bases for designing a system for licensing are discussed, and a method proposed which would make use of objective scoring methods based on data collection in full-scope simulators. A field trial of such a method is described. The practicality of such a method is critically discussed and possible advantages of subjective methods of evaluation considered. (author). 32 refs., 1 tab., 4 figs
Evaluation of full-scope simulator testing methods

Energy Technology Data Exchange (ETDEWEB)

Feher, M P; Moray, N; Senders, J W; Biron, K [Human Factors North Inc., Toronto, ON (Canada)

1995-03-01

This report discusses the use of full scope nuclear power plant simulators in licensing examinations for Unit First Operators of CANDU reactors. The existing literature is reviewed, and an annotated bibliography of the more important sources provided. Since existing methods are judged inadequate, conceptual bases for designing a system for licensing are discussed, and a method proposed which would make use of objective scoring methods based on data collection in full-scope simulators. A field trial of such a method is described. The practicality of such a method is critically discussed and possible advantages of subjective methods of evaluation considered. (author). 32 refs., 1 tab., 4 figs.
Numerical simulation for cracks detection using the finite elements method

Directory of Open Access Journals (Sweden)

S Bennoud

2016-09-01

Full Text Available The means of detection must ensure controls either during initial construction, or at the time of exploitation of all parts. The Non destructive testing (NDT gathers the most widespread methods for detecting defects of a part or review the integrity of a structure. In the areas of advanced industry (aeronautics, aerospace, nuclear …, assessing the damage of materials is a key point to control durability and reliability of parts and materials in service. In this context, it is necessary to quantify the damage and identify the different mechanisms responsible for the progress of this damage. It is therefore essential to characterize materials and identify the most sensitive indicators attached to damage to prevent their destruction and use them optimally. In this work, simulation by finite elements method is realized with aim to calculate the electromagnetic energy of interaction: probe and piece (with/without defect. From calculated energy, we deduce the real and imaginary components of the impedance which enables to determine the characteristic parameters of a crack in various metallic parts.
Assessment of Retrofitting Measures for a Large Historic Research Facility Using a Building Energy Simulation Model

Directory of Open Access Journals (Sweden)

Young Tae Chae

2016-06-01

Full Text Available A calibrated building simulation model was developed to assess the energy performance of a large historic research building. The complexity of space functions and operational conditions with limited availability of energy meters makes it hard to understand the end-used energy consumption in detail and to identify appropriate retrofitting options for reducing energy consumption and greenhouse gas (GHG emissions. An energy simulation model was developed to study the energy usage patterns not only at a building level, but also of the internal thermal zones, and system operations. The model was validated using site measurements of energy usage and a detailed audit of the internal load conditions, system operation, and space programs to minimize the discrepancy between the documented status and actual operational conditions. Based on the results of the calibrated model and end-used energy consumption, the study proposed potential energy conservation measures (ECMs for the building envelope, HVAC system operational methods, and system replacement. It also evaluated each ECM from the perspective of both energy and utility cost saving potentials to help retrofitting plan decision making. The study shows that the energy consumption of the building was highly dominated by the thermal requirements of laboratory spaces. Among other ECMs the demand management option of overriding the setpoint temperature is the most cost effective measure.
Stochastic Modeling of Overtime Occupancy and Its Application in Building Energy Simulation and Calibration

Energy Technology Data Exchange (ETDEWEB)

Sun, Kaiyu; Yan, Da; Hong, Tianzhen; Guo, Siyue

2014-02-28

Overtime is a common phenomenon around the world. Overtime drives both internal heat gains from occupants, lighting and plug-loads, and HVAC operation during overtime periods. Overtime leads to longer occupancy hours and extended operation of building services systems beyond normal working hours, thus overtime impacts total building energy use. Current literature lacks methods to model overtime occupancy because overtime is stochastic in nature and varies by individual occupants and by time. To address this gap in the literature, this study aims to develop a new stochastic model based on the statistical analysis of measured overtime occupancy data from an office building. A binomial distribution is used to represent the total number of occupants working overtime, while an exponential distribution is used to represent the duration of overtime periods. The overtime model is used to generate overtime occupancy schedules as an input to the energy model of a second office building. The measured and simulated cooling energy use during the overtime period is compared in order to validate the overtime model. A hybrid approach to energy model calibration is proposed and tested, which combines ASHRAE Guideline 14 for the calibration of the energy model during normal working hours, and a proposed KS test for the calibration of the energy model during overtime. The developed stochastic overtime model and the hybrid calibration approach can be used in building energy simulations to improve the accuracy of results, and better understand the characteristics of overtime in office buildings.
International Energy Agency Building Energy Simulation Test and Diagnostic Method for Heating, Ventilating, and Air-Conditioning Equipment Models (HVAC BESTEST); Volume 1: Cases E100-E200

Energy Technology Data Exchange (ETDEWEB)

Neymark, J.; Judkoff, R.

2002-01-01

This report describes the Building Energy Simulation Test for Heating, Ventilating, and Air-Conditioning Equipment Models (HVAC BESTEST) project conducted by the Tool Evaluation and Improvement International Energy Agency (IEA) Experts Group. The group was composed of experts from the Solar Heating and Cooling (SHC) Programme, Task 22, Subtask A. The current test cases, E100-E200, represent the beginning of work on mechanical equipment test cases; additional cases that would expand the current test suite have been proposed for future development.
A control method for agricultural greenhouses heating based on computational fluid dynamics and energy prediction model

International Nuclear Information System (INIS)

Chen, Jiaoliao; Xu, Fang; Tan, Dapeng; Shen, Zheng; Zhang, Libin; Ai, Qinglin

2015-01-01

Highlights: • A novel control method for the heating greenhouse with SWSHPS is proposed. • CFD is employed to predict the priorities of FCU loops for thermal performance. • EPM is act as an on-line tool to predict the total energy demand of greenhouse. • The CFD–EPM-based method can save energy and improve control accuracy. • The energy savings potential is between 8.7% and 15.1%. - Abstract: As energy heating is one of the main production costs, many efforts have been made to reduce the energy consumption of agricultural greenhouses. Herein, a novel control method of greenhouse heating using computational fluid dynamics (CFD) and energy prediction model (EPM) is proposed for energy savings and system performance. Based on the low-Reynolds number k–ε turbulence principle, a CFD model of heating greenhouse is developed, applying the discrete ordinates model for the radiative heat transfers and porous medium approach for plants considering plants sensible and latent heat exchanges. The CFD simulations have been validated, and used to analyze the greenhouse thermal performance and the priority of fan coil units (FCU) loops under the various heating conditions. According to the heating efficiency and temperature uniformity, the priorities of each FCU loop can be predicted to generate a database with priorities for control system. EPM is built up based on the thermal balance, and used to predict and optimize the energy demand of the greenhouse online. Combined with the priorities of FCU loops from CFD simulations offline, we have developed the CFD–EPM-based heating control system of greenhouse with surface water source heat pumps system (SWSHPS). Compared with conventional multi-zone independent control (CMIC) method, the energy savings potential is between 8.7% and 15.1%, and the control temperature deviation is decreased to between 0.1 °C and 0.6 °C in the investigated greenhouse. These results show the CFD–EPM-based method can improve system
Relative significance of heat transfer processes to quantify tradeoffs between complexity and accuracy of energy simulations with a building energy use patterns classification

Science.gov (United States)

Heidarinejad, Mohammad

the indoor condition regardless of the contribution of internal and external loads. To deploy the methodology to another portfolio of buildings, simulated LEED NC office buildings are selected. The advantage of this approach is to isolate energy performance due to inherent building characteristics and location, rather than operational and maintenance factors that can contribute to significant variation in building energy use. A framework for detailed building energy databases with annual energy end-uses is developed to select variables and omit outliers. The results show that the high performance office buildings are internally-load dominated with existence of three different clusters of low-intensity, medium-intensity, and high-intensity energy use pattern for the reviewed office buildings. Low-intensity cluster buildings benefit from small building area, while the medium- and high-intensity clusters have a similar range of floor areas and different energy use intensities. Half of the energy use in the low-intensity buildings is associated with the internal loads, such as lighting and plug loads, indicating that there are opportunities to save energy by using lighting or plug load management systems. A comparison between the frameworks developed for the campus buildings and LEED NC office buildings indicates these two frameworks are complementary to each other. Availability of the information has yielded to two different procedures, suggesting future studies for a portfolio of buildings such as city benchmarking and disclosure ordinance should collect and disclose minimal required inputs suggested by this study with the minimum level of monthly energy consumption granularity. This dissertation developed automated methods using the OpenStudio API (Application Programing Interface) to create energy models based on the building class. ASHRAE Guideline 14 defines well-accepted criteria to measure accuracy of energy simulations; however, there is no well
Computer simulation of energy use, greenhouse gas emissions, and costs for alternative methods of processing fluid milk.

Science.gov (United States)

Tomasula, P M; Datta, N; Yee, W C F; McAloon, A J; Nutter, D W; Sampedro, F; Bonnaillie, L M

2014-07-01

Computer simulation is a useful tool for benchmarking 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 processes for shelf-stable milk and extended shelf-life milk that may help prevent the loss or waste of milk that leads to increases in the greenhouse gas (GHG) emissions for fluid milk. The models were for UHT processing, crossflow microfiltration (MF) without HTST pasteurization, crossflow MF followed by HTST pasteurization (MF/HTST), crossflow MF/HTST with partial homogenization, and pulsed electric field (PEF) processing, and were incorporated into the existing model for the fluid milk process. Simulation trials were conducted assuming a production rate for the plants of 113.6 million liters of milk per year to produce only whole milk (3.25%) and 40% cream. Results showed that GHG emissions in the form of process-related CO₂ emissions, defined as CO₂ equivalents (e)/kg of raw milk processed (RMP), and specific energy consumptions (SEC) for electricity and natural gas use for the HTST process alone were 37.6g of CO₂e/kg of RMP, 0.14 MJ/kg of RMP, and 0.13 MJ/kg of RMP, respectively. Emissions of CO2 and SEC for electricity and natural gas use were highest for the PEF process, with values of 99.1g of CO₂e/kg of RMP, 0.44 MJ/kg of RMP, and 0.10 MJ/kg of RMP, respectively, and lowest for the UHT process at 31.4 g of CO₂e/kg of RMP, 0.10 MJ/kg of RMP, and 0.17 MJ/kg of RMP. Estimated unit production costs associated with the various processes were lowest for the HTST process and MF/HTST with partial homogenization at $0.507/L and highest for the UHT process at $0.60/L. The increase in shelf life associated with the UHT and MF processes may eliminate some of the supply chain product and consumer losses and waste of milk and compensate for the small increases in GHG
Comparison Of Simulation Results When Using Two Different Methods For Mold Creation In Moldflow Simulation

Directory of Open Access Journals (Sweden)

Kaushikbhai C. Parmar

2017-04-01

Full Text Available Simulation gives different results when using different methods for the same simulation. Autodesk Moldflow Simulation software provide two different facilities for creating mold for the simulation of injection molding process. Mold can be created inside the Moldflow or it can be imported as CAD file. The aim of this paper is to study the difference in the simulation results like mold temperature part temperature deflection in different direction time for the simulation and coolant temperature for this two different methods.
Simulation of off-energy electron background in DELPHI

CERN Document Server

Falk, E; Von Holtey, Georg

1997-01-01

Monte Carlo simulations of off-energy electron background in the DELPHI luminometer STIC are reported. The study simulates the running conditions at 68 GeV with and without bunch trains. The electrostatic separators, which create the vertical separation bumps for the the bunch trains, cause a high concentration of background in the vertical plane. The simulations are compared to LEP data taken under similar running conditions. A comparison between the simulated running conditions at 68 GeV and those of the new LEP2 beam optics at 80.5 GeV is made. Moreover, the study investigates background components entering STIC elsewhere that through the front of the detector, and a significant portion is found to enter either from the back or from below. Possible improvements of the background situation are also discussed.
Interval sampling methods and measurement error: a computer simulation.

Science.gov (United States)

Wirth, Oliver; Slaven, James; Taylor, Matthew A

2014-01-01

A simulation study was conducted to provide a more thorough account of measurement error associated with interval sampling methods. A computer program simulated the application of momentary time sampling, partial-interval recording, and whole-interval recording methods on target events randomly distributed across an observation period. The simulation yielded measures of error for multiple combinations of observation period, interval duration, event duration, and cumulative event duration. The simulations were conducted up to 100 times to yield measures of error variability. Although the present simulation confirmed some previously reported characteristics of interval sampling methods, it also revealed many new findings that pertain to each method's inherent strengths and weaknesses. The analysis and resulting error tables can help guide the selection of the most appropriate sampling method for observation-based behavioral assessments. © Society for the Experimental Analysis of Behavior.
Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations.

Science.gov (United States)

Demuynck, Ruben; Rogge, Sven M J; Vanduyfhuys, Louis; Wieme, Jelle; Waroquier, Michel; Van Speybroeck, Veronique

2017-12-12

In order to reliably predict and understand the breathing behavior of highly flexible metal-organic frameworks from thermodynamic considerations, an accurate estimation of the free energy difference between their different metastable states is a prerequisite. Herein, a variety of free energy estimation methods are thoroughly tested for their ability to construct the free energy profile as a function of the unit cell volume of MIL-53(Al). The methods comprise free energy perturbation, thermodynamic integration, umbrella sampling, metadynamics, and variationally enhanced sampling. A series of molecular dynamics simulations have been performed in the frame of each of the five methods to describe structural transformations in flexible materials with the volume as the collective variable, which offers a unique opportunity to assess their computational efficiency. Subsequently, the most efficient method, umbrella sampling, is used to construct an accurate free energy profile at different temperatures for MIL-53(Al) from first principles at the PBE+D3(BJ) level of theory. This study yields insight into the importance of the different aspects such as entropy contributions and anharmonic contributions on the resulting free energy profile. As such, this thorough study provides unparalleled insight in the thermodynamics of the large structural deformations of flexible materials.
Efficient Construction of Free Energy Profiles of Breathing Metal–Organic Frameworks Using Advanced Molecular Dynamics Simulations

Science.gov (United States)

2017-01-01

In order to reliably predict and understand the breathing behavior of highly flexible metal–organic frameworks from thermodynamic considerations, an accurate estimation of the free energy difference between their different metastable states is a prerequisite. Herein, a variety of free energy estimation methods are thoroughly tested for their ability to construct the free energy profile as a function of the unit cell volume of MIL-53(Al). The methods comprise free energy perturbation, thermodynamic integration, umbrella sampling, metadynamics, and variationally enhanced sampling. A series of molecular dynamics simulations have been performed in the frame of each of the five methods to describe structural transformations in flexible materials with the volume as the collective variable, which offers a unique opportunity to assess their computational efficiency. Subsequently, the most efficient method, umbrella sampling, is used to construct an accurate free energy profile at different temperatures for MIL-53(Al) from first principles at the PBE+D3(BJ) level of theory. This study yields insight into the importance of the different aspects such as entropy contributions and anharmonic contributions on the resulting free energy profile. As such, this thorough study provides unparalleled insight in the thermodynamics of the large structural deformations of flexible materials. PMID:29131647
SU-D-BRC-01: An Automatic Beam Model Commissioning Method for Monte Carlo Simulations in Pencil-Beam Scanning Proton Therapy

Energy Technology Data Exchange (ETDEWEB)

Qin, N; Shen, C; Tian, Z; Jiang, S; Jia, X [UT Southwestern Medical Ctr, Dallas, TX (United States)

2016-06-15

Purpose: Monte Carlo (MC) simulation is typically regarded as the most accurate dose calculation method for proton therapy. Yet for real clinical cases, the overall accuracy also depends on that of the MC beam model. Commissioning a beam model to faithfully represent a real beam requires finely tuning a set of model parameters, which could be tedious given the large number of pencil beams to commmission. This abstract reports an automatic beam-model commissioning method for pencil-beam scanning proton therapy via an optimization approach. Methods: We modeled a real pencil beam with energy and spatial spread following Gaussian distributions. Mean energy, and energy and spatial spread are model parameters. To commission against a real beam, we first performed MC simulations to calculate dose distributions of a set of ideal (monoenergetic, zero-size) pencil beams. Dose distribution for a real pencil beam is hence linear superposition of doses for those ideal pencil beams with weights in the Gaussian form. We formulated the commissioning task as an optimization problem, such that the calculated central axis depth dose and lateral profiles at several depths match corresponding measurements. An iterative algorithm combining conjugate gradient method and parameter fitting was employed to solve the optimization problem. We validated our method in simulation studies. Results: We calculated dose distributions for three real pencil beams with nominal energies 83, 147 and 199 MeV using realistic beam parameters. These data were regarded as measurements and used for commission. After commissioning, average difference in energy and beam spread between determined values and ground truth were 4.6% and 0.2%. With the commissioned model, we recomputed dose. Mean dose differences from measurements were 0.64%, 0.20% and 0.25%. Conclusion: The developed automatic MC beam-model commissioning method for pencil-beam scanning proton therapy can determine beam model parameters with
Atmosphere Re-Entry Simulation Using Direct Simulation Monte Carlo (DSMC Method

Directory of Open Access Journals (Sweden)

Francesco Pellicani

2016-05-01

Full Text Available Hypersonic re-entry vehicles aerothermodynamic investigations provide fundamental information to other important disciplines like materials and structures, assisting the development of thermal protection systems (TPS efficient and with a low weight. In the transitional flow regime, where thermal and chemical equilibrium is almost absent, a new numerical method for such studies has been introduced, the direct simulation Monte Carlo (DSMC numerical technique. The acceptance and applicability of the DSMC method have increased significantly in the 50 years since its invention thanks to the increase in computer speed and to the parallel computing. Anyway, further verification and validation efforts are needed to lead to its greater acceptance. In this study, the Monte Carlo simulator OpenFOAM and Sparta have been studied and benchmarked against numerical and theoretical data for inert and chemically reactive flows and the same will be done against experimental data in the near future. The results show the validity of the data found with the DSMC. The best setting of the fundamental parameters used by a DSMC simulator are presented for each software and they are compared with the guidelines deriving from the theory behind the Monte Carlo method. In particular, the number of particles per cell was found to be the most relevant parameter to achieve valid and optimized results. It is shown how a simulation with a mean value of one particle per cell gives sufficiently good results with very low computational resources. This achievement aims to reconsider the correct investigation method in the transitional regime where both the direct simulation Monte Carlo (DSMC and the computational fluid-dynamics (CFD can work, but with a different computational effort.

Acceleration of coupled granular flow and fluid flow simulations in pebble bed energy systems

Energy Technology Data Exchange (ETDEWEB)

Li, Yanheng, E-mail: liy19@rpi.edu [Department of Mechanical, Aerospace, and Nuclear Engineering, Rensselaer Polytechnic Institute, 110 8th Street, Troy, NY (United States); Ji, Wei, E-mail: jiw2@rpi.edu [Department of Mechanical, Aerospace, and Nuclear Engineering, Rensselaer Polytechnic Institute, 110 8th Street, Troy, NY (United States)

2013-05-15

Highlights: ► Fast simulation of coupled pebble flow and coolant flow in PBR systems is studied. ► Dimension reduction based on axisymmetric geometry shows significant speedup. ► Relaxation of coupling frequency is investigated and an optimal range is determined. ► A total of 80% efficiency increase is achieved by the two fast strategies. ► Fast strategies can be applied to simulating other general fluidized bed systems. -- Abstract: Fast and accurate approaches to simulating the coupled particle flow and fluid flow are of importance to the analysis of large particle-fluid systems. This is especially needed when one tries to simulate pebble flow and coolant flow in Pebble Bed Reactor (PBR) energy systems on a routine basis. As one of the Generation IV designs, the PBR design is a promising nuclear energy system with high fuel performance and inherent safety. A typical PBR core can be modeled as a particle-fluid system with strong interactions among pebbles, coolants and reactor walls. In previous works, the coupled Discrete Element Method (DEM)-Computational Fluid Dynamics (CFD) approach has been investigated and applied to modeling PBR systems. However, the DEM-CFD approach is computationally expensive due to large amounts of pebbles in PBR systems. This greatly restricts the PBR analysis for the real time prediction and inclusion of more physics. In this work, based on the symmetry of the PBR geometry and the slow motion characteristics of the pebble flow, two acceleration strategies are proposed. First, a simplified 3D-DEM/2D-CFD approach is proposed to speed up the DEM-CFD simulation without loss of accuracy. Pebble flow is simulated by a full 3D DEM, while the coolant flow field is calculated with a 2D CFD simulation by averaging variables along the annular direction in the cylindrical and annular geometries. Second, based on the slow motion of pebble flow, the impact of the coupling frequency on the computation accuracy and efficiency is
Acceleration of coupled granular flow and fluid flow simulations in pebble bed energy systems

International Nuclear Information System (INIS)

Li, Yanheng; Ji, Wei

2013-01-01

Highlights: ► Fast simulation of coupled pebble flow and coolant flow in PBR systems is studied. ► Dimension reduction based on axisymmetric geometry shows significant speedup. ► Relaxation of coupling frequency is investigated and an optimal range is determined. ► A total of 80% efficiency increase is achieved by the two fast strategies. ► Fast strategies can be applied to simulating other general fluidized bed systems. -- Abstract: Fast and accurate approaches to simulating the coupled particle flow and fluid flow are of importance to the analysis of large particle-fluid systems. This is especially needed when one tries to simulate pebble flow and coolant flow in Pebble Bed Reactor (PBR) energy systems on a routine basis. As one of the Generation IV designs, the PBR design is a promising nuclear energy system with high fuel performance and inherent safety. A typical PBR core can be modeled as a particle-fluid system with strong interactions among pebbles, coolants and reactor walls. In previous works, the coupled Discrete Element Method (DEM)-Computational Fluid Dynamics (CFD) approach has been investigated and applied to modeling PBR systems. However, the DEM-CFD approach is computationally expensive due to large amounts of pebbles in PBR systems. This greatly restricts the PBR analysis for the real time prediction and inclusion of more physics. In this work, based on the symmetry of the PBR geometry and the slow motion characteristics of the pebble flow, two acceleration strategies are proposed. First, a simplified 3D-DEM/2D-CFD approach is proposed to speed up the DEM-CFD simulation without loss of accuracy. Pebble flow is simulated by a full 3D DEM, while the coolant flow field is calculated with a 2D CFD simulation by averaging variables along the annular direction in the cylindrical and annular geometries. Second, based on the slow motion of pebble flow, the impact of the coupling frequency on the computation accuracy and efficiency is
Advanced computational simulations of water waves interacting with wave energy converters

Science.gov (United States)

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.
Draught risk index tool for building energy simulations

DEFF Research Database (Denmark)

Vorre, Mette Havgaard; Jensen, Rasmus Lund; Nielsen, Peter V.

2014-01-01

Flow elements combined with a building energy simulation tool can be used to indicate areas and periods when there is a risk of draught in a room. The study tests this concept by making a tool for post-processing of data from building energy simulations. The objective is to show indications...... of draught risk during a whole year, giving building designers a tool for the design stage of a building. The tool uses simple one-at-a-time calculations of flow elements and assesses the uncertainty of the result by counting the number of overlapping flow elements. The calculation time is low, making...... it usable in the early design stage to optimise the building layout. The tool provides an overview of the general draught pattern over a period, e.g. a whole year, and of how often there is a draught risk....
STUDY ON SIMULATION METHOD OF AVALANCHE : FLOW ANALYSIS OF AVALANCHE USING PARTICLE METHOD

OpenAIRE

塩澤, 孝哉

2015-01-01

In this paper, modeling for the simulation of the avalanche by a particle method is discussed. There are two kinds of the snow avalanches, one is the surface avalanche which shows a smoke-like flow, and another is the total-layer avalanche which shows a flow like Bingham fluid. In the simulation of the surface avalanche, the particle method in consideration of a rotation resistance model is used. The particle method by Bingham fluid is used in the simulation of the total-layer avalanche. At t...
User's manual for computer code SOLTES-1 (simulator of large thermal energy systems)

International Nuclear Information System (INIS)

Fewell, M.E.; Grandjean, N.R.; Dunn, J.C.; Edenburn, M.W.

1978-09-01

SOLTES simulates the steady-state response of thermal energy systems to time-varying data such as weather and loads. Thermal energy system models of both simple and complex systems can easily be modularly constructed from a library of routines. These routines mathematically model solar collectors, pumps, switches, thermal energy storage, thermal boilers, auxiliary boilers, heat exchangers, extraction turbines, extraction turbine/generators, condensers, regenerative heaters, air conditioners, heating and cooling of buildings, process vapor, etc.; SOLTES also allows user-supplied routines. The analyst need only specify fluid names to obtain readout of property data for heat-transfer fluids and constants that characterize power-cycle working fluids from a fluid property data bank. A load management capability allows SOLTES to simulate total energy systems that simultaneously follow heat and power loads and demands. Generalized energy accounting is available, and values for system performance parameters may be automatically determined by SOLTES. Because of its modularity and flexibility, SOLTES can be used to simulate a wide variety of thermal energy systems such as solar power/total energy, fossil fuel power plants/total energy, nuclear power plants/total energy, solar energy heating and cooling, geothermal energy, and solar hot water heaters
I. Dissociation free energies of drug-receptor systems via non-equilibrium alchemical simulations: a theoretical framework.

Science.gov (United States)

Procacci, Piero

2016-06-01

In this contribution I critically revise the alchemical reversible approach in the context of the statistical mechanics theory of non-covalent bonding in drug-receptor systems. I show that most of the pitfalls and entanglements for the binding free energy evaluation in computer simulations are rooted in the equilibrium assumption that is implicit in the reversible method. These critical issues can be resolved by using a non-equilibrium variant of the alchemical method in molecular dynamics simulations, relying on the production of many independent trajectories with a continuous dynamical evolution of an externally driven alchemical coordinate, completing the decoupling of the ligand in a matter of a few tens of picoseconds rather than nanoseconds. The absolute binding free energy can be recovered from the annihilation work distributions by applying an unbiased unidirectional free energy estimate, on the assumption that any observed work distribution is given by a mixture of normal distributions, whose components are identical in either direction of the non-equilibrium process, with weights regulated by the Crooks theorem. I finally show that the inherent reliability and accuracy of the unidirectional estimate of the decoupling free energies, based on the production of a few hundreds of non-equilibrium independent sub-nanosecond unrestrained alchemical annihilation processes, is a direct consequence of the funnel-like shape of the free energy surface in molecular recognition. An application of the technique to a real drug-receptor system is presented in the companion paper.
Gradient augmented level set method for phase change simulations

Science.gov (United States)

Anumolu, Lakshman; Trujillo, Mario F.

2018-01-01

A numerical method for the simulation of two-phase flow with phase change based on the Gradient-Augmented-Level-set (GALS) strategy is presented. Sharp capturing of the vaporization process is enabled by: i) identification of the vapor-liquid interface, Γ (t), at the subgrid level, ii) discontinuous treatment of thermal physical properties (except for μ), and iii) enforcement of mass, momentum, and energy jump conditions, where the gradients of the dependent variables are obtained at Γ (t) and are consistent with their analytical expression, i.e. no local averaging is applied. Treatment of the jump in velocity and pressure at Γ (t) is achieved using the Ghost Fluid Method. The solution of the energy equation employs the sub-grid knowledge of Γ (t) to discretize the temperature Laplacian using second-order one-sided differences, i.e. the numerical stencil completely resides within each respective phase. To carefully evaluate the benefits or disadvantages of the GALS approach, the standard level set method is implemented and compared against the GALS predictions. The results show the expected trend that interface identification and transport are predicted noticeably better with GALS over the standard level set. This benefit carries over to the prediction of the Laplacian and temperature gradients in the neighborhood of the interface, which are directly linked to the calculation of the vaporization rate. However, when combining the calculation of interface transport and reinitialization with two-phase momentum and energy, the benefits of GALS are to some extent neutralized, and the causes for this behavior are identified and analyzed. Overall the additional computational costs associated with GALS are almost the same as those using the standard level set technique.
A variable hard sphere-based phenomenological inelastic collision model for rarefied gas flow simulations by the direct simulation Monte Carlo method

Energy Technology Data Exchange (ETDEWEB)

Prasanth, P S; Kakkassery, Jose K; Vijayakumar, R, E-mail: y3df07@nitc.ac.in, E-mail: josekkakkassery@nitc.ac.in, E-mail: vijay@nitc.ac.in [Department of Mechanical Engineering, National Institute of Technology Calicut, Kozhikode - 673 601, Kerala (India)

2012-04-01

A modified phenomenological model is constructed for the simulation of rarefied flows of polyatomic non-polar gas molecules by the direct simulation Monte Carlo (DSMC) method. This variable hard sphere-based model employs a constant rotational collision number, but all its collisions are inelastic in nature and at the same time the correct macroscopic relaxation rate is maintained. In equilibrium conditions, there is equi-partition of energy between the rotational and translational modes and it satisfies the principle of reciprocity or detailed balancing. The present model is applicable for moderate temperatures at which the molecules are in their vibrational ground state. For verification, the model is applied to the DSMC simulations of the translational and rotational energy distributions in nitrogen gas at equilibrium and the results are compared with their corresponding Maxwellian distributions. Next, the Couette flow, the temperature jump and the Rayleigh flow are simulated; the viscosity and thermal conductivity coefficients of nitrogen are numerically estimated and compared with experimentally measured values. The model is further applied to the simulation of the rotational relaxation of nitrogen through low- and high-Mach-number normal shock waves in a novel way. In all cases, the results are found to be in good agreement with theoretically expected and experimentally observed values. It is concluded that the inelastic collision of polyatomic molecules can be predicted well by employing the constructed variable hard sphere (VHS)-based collision model.
Simulations and developments of the Low Energy Neutron detector Array LENA

International Nuclear Information System (INIS)

Langer, C.; Algora, A.; Couture, A.; Csatlós, M.; Gulyás, J.; Heil, M.; Krasznahorkay, A.; O'Donnell, J.M.; Plag, R.; Reifarth, R.; Stuhl, L.; Sonnabend, K.; Tornyi, T.; Tovesson, F.

2011-01-01

Prototypes of the Low Energy Neutron detector Array (LENA) have been tested and compared with detailed GEANT simulations. LENA will consist of plastic scintillation bars with the dimensions 1000×45×10 mm 3 . The tests have been performed with γ-ray sources and neutrons originating from the neutron-induced fission of 235 U. The simulations agreed very well with the measured response and were therefore used to simulate the response to mono-energetic neutrons with different detection thresholds. LENA will be used to detect low-energy neutrons from (p,n)-type reactions with low momentum transfer foreseen at the R 3 B and EXL setups at FAIR, Darmstadt.
Qgui: A high-throughput interface for automated setup and analysis of free energy calculations and empirical valence bond simulations in biological systems.

Science.gov (United States)

Isaksen, Geir Villy; Andberg, Tor Arne Heim; Åqvist, Johan; Brandsdal, Bjørn Olav

2015-07-01

Structural information and activity data has increased rapidly for many protein targets during the last decades. In this paper, we present a high-throughput interface (Qgui) for automated free energy and empirical valence bond (EVB) calculations that use molecular dynamics (MD) simulations for conformational sampling. Applications to ligand binding using both the linear interaction energy (LIE) method and the free energy perturbation (FEP) technique are given using the estrogen receptor (ERα) as a model system. Examples of free energy profiles obtained using the EVB method for the rate-limiting step of the enzymatic reaction catalyzed by trypsin are also shown. In addition, we present calculation of high-precision Arrhenius plots to obtain the thermodynamic activation enthalpy and entropy with Qgui from running a large number of EVB simulations. Copyright © 2015 Elsevier Inc. All rights reserved.
A particle-based method for granular flow simulation

KAUST Repository

Chang, Yuanzhang; Bao, Kai; Zhu, Jian; Wu, Enhua

2012-01-01

We present a new particle-based method for granular flow simulation. In the method, a new elastic stress term, which is derived from a modified form of the Hooke's law, is included in the momentum governing equation to handle the friction of granular materials. Viscosity force is also added to simulate the dynamic friction for the purpose of smoothing the velocity field and further maintaining the simulation stability. Benefiting from the Lagrangian nature of the SPH method, large flow deformation can be well handled easily and naturally. In addition, a signed distance field is also employed to enforce the solid boundary condition. The experimental results show that the proposed method is effective and efficient for handling the flow of granular materials, and different kinds of granular behaviors can be well simulated by adjusting just one parameter. © 2012 Science China Press and Springer-Verlag Berlin Heidelberg.
A particle-based method for granular flow simulation

KAUST Repository

Chang, Yuanzhang

2012-03-16

We present a new particle-based method for granular flow simulation. In the method, a new elastic stress term, which is derived from a modified form of the Hooke\\'s law, is included in the momentum governing equation to handle the friction of granular materials. Viscosity force is also added to simulate the dynamic friction for the purpose of smoothing the velocity field and further maintaining the simulation stability. Benefiting from the Lagrangian nature of the SPH method, large flow deformation can be well handled easily and naturally. In addition, a signed distance field is also employed to enforce the solid boundary condition. The experimental results show that the proposed method is effective and efficient for handling the flow of granular materials, and different kinds of granular behaviors can be well simulated by adjusting just one parameter. © 2012 Science China Press and Springer-Verlag Berlin Heidelberg.
A stochastic model for neutron simulation considering the spectrum and nuclear properties with continuous dependence of energy

International Nuclear Information System (INIS)

Camargo, Dayana Q. de; Bodmann, Bardo E.J.; Vilhena, Marco T. de; Froehlich, Herberth B.

2011-01-01

In this work we developed a stochastic model to simulate neutron transport in a heterogeneous environment, considering continuous neutron spectra and the nuclear properties with its continuous dependence on energy. This model was implemented using the Monte Carlo method for the propagation of neutrons in different environments. Due to restrictions with respect to the number of neutrons that can be simulated in reasonable computational time we introduced a variable control volume together with (pseudo-) periodic boundary conditions in order to overcome this problem. This study allowed a detailed analysis of the influence of energy on the neutron population and its impact on the life cycle of neutrons. From the results, even for a simple geometrical arrangement, we can conclude that there is need to consider the energy dependence and hence defined a spectral effective multiplication factor per Monte Carlo step. (author)
Simulation of the Effects of Occupant Behaviour on Indoor Climate and Energy Consumption

DEFF Research Database (Denmark)

Andersen, Rune Vinther; Olesen, Bjarne W.; Toftum, Jørn

2007-01-01

In this study the influence of occupant behaviour on energy consumption were investigated in simulations of a single room occupied by one person. The simulated occupant could manipulate six controls, such as turning on or off the heat and adjusting clothing. All control actions were carried out...... indoor environment close to neutral when he/she had the possibility to manipulate the controls. The energy consumption was similar within each behavioural mode regardless of the PMV limits. However, the energy consumption in the energy consuming behavioural mode was up to 330 % higher than in the energy...
Optimal Protection of Reactor Hall Under Nuclear Fuel Container Drop Using Simulation Methods

Directory of Open Access Journals (Sweden)

Králik Juraj

2014-12-01

Full Text Available This paper presents of the optimal design of the damping devices cover of reactor hall under impact of nuclear fuel container drop of type TK C30. The finite element idealization of nuclear power plant structure is used in software ANSYS. The steel pipe damper system is proposed for dissipation of the kinetic energy of the container free fall in comparison with the experimental results. The probabilistic and sensitivity analysis of the damping devices was considered on the base of the simulation methods in program AntHill using the Monte Carlo method.
Wang-Landau Reaction Ensemble Method: Simulation of Weak Polyelectrolytes and General Acid-Base Reactions.

Science.gov (United States)

Landsgesell, Jonas; Holm, Christian; Smiatek, Jens

2017-02-14

We present a novel method for the study of weak polyelectrolytes and general acid-base reactions in molecular dynamics and Monte Carlo simulations. The approach combines the advantages of the reaction ensemble and the Wang-Landau sampling method. Deprotonation and protonation reactions are simulated explicitly with the help of the reaction ensemble method, while the accurate sampling of the corresponding phase space is achieved by the Wang-Landau approach. The combination of both techniques provides a sufficient statistical accuracy such that meaningful estimates for the density of states and the partition sum can be obtained. With regard to these estimates, several thermodynamic observables like the heat capacity or reaction free energies can be calculated. We demonstrate that the computation times for the calculation of titration curves with a high statistical accuracy can be significantly decreased when compared to the original reaction ensemble method. The applicability of our approach is validated by the study of weak polyelectrolytes and their thermodynamic properties.
Power in the loop real time simulation platform for renewable energy generation

Science.gov (United States)

Li, Yang; Shi, Wenhui; Zhang, Xing; He, Guoqing

2018-02-01

Nowadays, a large scale of renewable energy sources has been connecting to power system and the real time simulation platform is widely used to carry out research on integration control algorithm, power system stability etc. Compared to traditional pure digital simulation and hardware in the loop simulation, power in the loop simulation has higher accuracy and degree of reliability. In this paper, a power in the loop analog digital hybrid simulation platform has been built and it can be used not only for the single generation unit connecting to grid, but also for multiple new energy generation units connecting to grid. A wind generator inertia control experiment was carried out on the platform. The structure of the inertia control platform was researched and the results verify that the platform is up to need for renewable power in the loop real time simulation.
A simulation of low energy channeling of protons in silicon

International Nuclear Information System (INIS)

Sabin, J.R.

1994-01-01

The authors present early results from the CHANNEL code, which simulates the passage of ionized projectiles through bulk solids. CHANNEL solves the classical equations of motion for the projectile using the force obtained from the gradient of the quantum mechanically derived coulombic potential of the solid (determined via a full potential augmented plane wave FLAPW calculation on the bulk) and a quantum mechanical energy dissipation term, the stopping power, as determined from the local electron density, using the method of Echenique, Nieminen, and Ritchie. The code then generates the trajectory of the ionic projectile for a given initial velocity and a given incident position on the unit cell face. For each incident projectile velocity, the authors generate trajectories for incidence distributed over the channel face. The distribution of ranges generates an implantation profile. In this paper, they report ion (proton) implantation profiles for low energy protons with initial velocity along the (100) and (110) channel directions of diamond structured Silicon
Strategic Plan for Nuclear Energy -- Knowledge Base for Advanced Modeling and Simulation (NE-KAMS)

Energy Technology Data Exchange (ETDEWEB)

Kimberlyn C. Mousseau

2011-10-01

The Nuclear Energy Computational Fluid Dynamics Advanced Modeling and Simulation (NE-CAMS) system is being developed at the Idaho National Laboratory (INL) in collaboration with Bettis Laboratory, Sandia National Laboratory (SNL), Argonne National Laboratory (ANL), Utah State University (USU), and other interested parties with the objective of developing and implementing a comprehensive and readily accessible data and information management system for computational fluid dynamics (CFD) verification and validation (V&V) in support of nuclear energy systems design and safety analysis. The two key objectives of the NE-CAMS effort are to identify, collect, assess, store and maintain high resolution and high quality experimental data and related expert knowledge (metadata) for use in CFD V&V assessments specific to the nuclear energy field and to establish a working relationship with the U.S. Nuclear Regulatory Commission (NRC) to develop a CFD V&V database, including benchmark cases, that addresses and supports the associated NRC regulations and policies on the use of CFD analysis. In particular, the NE-CAMS system will support the Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program, which aims to develop and deploy advanced modeling and simulation methods and computational tools for reliable numerical simulation of nuclear reactor systems for design and safety analysis. Primary NE-CAMS Elements There are four primary elements of the NE-CAMS knowledge base designed to support computer modeling and simulation in the nuclear energy arena as listed below. Element 1. The database will contain experimental data that can be used for CFD validation that is relevant to nuclear reactor and plant processes, particularly those important to the nuclear industry and the NRC. Element 2. Qualification standards for data evaluation and classification will be incorporated and applied such that validation data sets will result in well

A simulation of laser energy absorption by nanowired surface

Energy Technology Data Exchange (ETDEWEB)

Vasconcelos, Miguel F.S.; Ramos, Alexandre F., E-mail: miguel.vasconcelos@usp.br, E-mail: alex.ramos@usp.br [Universidade de São Paulo (USP), SP (Brazil). Escola de Artes, Ciências e Humanidades

2017-07-01

Despite recent advances on research about laser inertial fusion energy, to increase the portion of energy absorbed by the target's surface from lasers remains as an important challenge. The plasma formed during the initial instants of laser arrival shields the target and prevents the absorption of laser energy by the deeper layers of the material. One strategy to circumvent that effect is the construction of targets whose surfaces are populated with nanowires. The nanowired surfaces have increased absorption of laser energy and constitutes a promising pathway for enhancing laser-matter coupling. In our work we present the results of simulations aiming to investigate how target's geometrical properties might contribute for maximizing laser energy absorption by material. Simulations have been carried out using the software FLASH, a multi-physics platform developed by researchers from the University of Chicago, written in FORTRAN 90 and Python. Different tools for generating target's geometry and analysis of results were developed using Python. Our results show that a nanowired surfaces has an increased energy absorption when compared with non wired surface. The software for visualization developed in this work also allowed an analysis of the spatial dynamics of the target's temperature, electron density, ionization levels and temperature of the radiation emitted by it. (author)
A simulation of laser energy absorption by nanowired surface

International Nuclear Information System (INIS)

Vasconcelos, Miguel F.S.; Ramos, Alexandre F.

2017-01-01

Despite recent advances on research about laser inertial fusion energy, to increase the portion of energy absorbed by the target's surface from lasers remains as an important challenge. The plasma formed during the initial instants of laser arrival shields the target and prevents the absorption of laser energy by the deeper layers of the material. One strategy to circumvent that effect is the construction of targets whose surfaces are populated with nanowires. The nanowired surfaces have increased absorption of laser energy and constitutes a promising pathway for enhancing laser-matter coupling. In our work we present the results of simulations aiming to investigate how target's geometrical properties might contribute for maximizing laser energy absorption by material. Simulations have been carried out using the software FLASH, a multi-physics platform developed by researchers from the University of Chicago, written in FORTRAN 90 and Python. Different tools for generating target's geometry and analysis of results were developed using Python. Our results show that a nanowired surfaces has an increased energy absorption when compared with non wired surface. The software for visualization developed in this work also allowed an analysis of the spatial dynamics of the target's temperature, electron density, ionization levels and temperature of the radiation emitted by it. (author)
Development and applications of Super Monte Carlo Simulation Program for Advanced Nuclear Energy Systems

Energy Technology Data Exchange (ETDEWEB)

Wu, Y., E-mail: yican.wu@fds.org.cn [Inst. of Nuclear Energy Safety Technology, Hefei, Anhui (China)

2015-07-01

'Full text:' Super Monte Carlo Simulation Program for Advanced Nuclear Energy Systems (SuperMC) is a CAD-based Monte Carlo (MC) program for integrated simulation of nuclear system by making use of hybrid MC-deterministic method and advanced computer technologies. The main usability features are automatic modeling of geometry and physics, visualization and virtual simulation and cloud computing service. SuperMC 2.3, the latest version, can perform coupled neutron and photon transport calculation. SuperMC has been verified by more than 2000 benchmark models and experiments, and has been applied in tens of major nuclear projects, such as the nuclear design and analysis of International Thermonuclear Experimental Reactor (ITER) and China Lead-based reactor (CLEAR). Development and applications of SuperMC are introduced in this presentation. (author)
Development and applications of Super Monte Carlo Simulation Program for Advanced Nuclear Energy Systems

International Nuclear Information System (INIS)

Wu, Y.

2015-01-01

'Full text:' Super Monte Carlo Simulation Program for Advanced Nuclear Energy Systems (SuperMC) is a CAD-based Monte Carlo (MC) program for integrated simulation of nuclear system by making use of hybrid MC-deterministic method and advanced computer technologies. The main usability features are automatic modeling of geometry and physics, visualization and virtual simulation and cloud computing service. SuperMC 2.3, the latest version, can perform coupled neutron and photon transport calculation. SuperMC has been verified by more than 2000 benchmark models and experiments, and has been applied in tens of major nuclear projects, such as the nuclear design and analysis of International Thermonuclear Experimental Reactor (ITER) and China Lead-based reactor (CLEAR). Development and applications of SuperMC are introduced in this presentation. (author)
Design and Numerical Simulations of a Flow Induced Vibration Energy Converter for Underwater Mooring Platforms

Directory of Open Access Journals (Sweden)

Wenlong Tian

2017-09-01

Full Text Available Limited battery energy restricts the duration of the underwater operation of underwater mooring platforms (UMPs. In this paper, a flow-induced vibration energy converter (FIVEC is designed to produce power for the UMPs and extend their operational time. The FIVEC is equipped with a thin plate to capture the kinetic energy in the vortices shed from the surface of the UMP. A magnetic coupling (MC is applied for the non-contacting transmission of the plate torque to the generators so that the friction loss can be minimized. In order to quantify and evaluate the performance of the FIVEC, two-dimensional computational fluid dynamics (CFD simulations are performed. Simulations are based on the Reynolds Averaged Navier-Stokes (RANS equations and the shear stress transport (SST k-ω turbulent model is utilized. The CFD method is firstly validated using existing experimental data. Then the influences of plate length and system damping on the performance of the FIVEC are evaluated. The results show that the device has a maximum averaged power coefficient of 0.0520 (13.86 W in the considered situations. The results also demonstrate the feasibility of this energy converter plan.
Energy deposition evaluation for ultra-low energy electron beam irradiation systems using calibrated thin radiochromic film and Monte Carlo simulations

Energy Technology Data Exchange (ETDEWEB)

Matsui, S., E-mail: smatsui@gpi.ac.jp; Mori, Y. [The Graduate School for the Creation of New Photonics Industries, 1955-1 Kurematsucho, Nishiku, Hamamatsu, Shizuoka 431-1202 (Japan); Nonaka, T.; Hattori, T.; Kasamatsu, Y.; Haraguchi, D.; Watanabe, Y.; Uchiyama, K.; Ishikawa, M. [Hamamatsu Photonics K.K. Electron Tube Division, 314-5 Shimokanzo, Iwata, Shizuoka 438-0193 (Japan)

2016-05-15

For evaluation of on-site dosimetry and process design in industrial use of ultra-low energy electron beam (ULEB) processes, we evaluate the energy deposition using a thin radiochromic film and a Monte Carlo simulation. The response of film dosimeter was calibrated using a high energy electron beam with an acceleration voltage of 2 MV and alanine dosimeters with uncertainty of 11% at coverage factor 2. Using this response function, the results of absorbed dose measurements for ULEB were evaluated from 10 kGy to 100 kGy as a relative dose. The deviation between the responses of deposit energy on the films and Monte Carlo simulations was within 15%. As far as this limitation, relative dose estimation using thin film dosimeters with response function obtained by high energy electron irradiation and simulation results is effective for ULEB irradiation processes management.
Evaluation of structural reliability using simulation methods

Directory of Open Access Journals (Sweden)

Baballëku Markel

2015-01-01

Full Text Available Eurocode describes the 'index of reliability' as a measure of structural reliability, related to the 'probability of failure'. This paper is focused on the assessment of this index for a reinforced concrete bridge pier. It is rare to explicitly use reliability concepts for design of structures, but the problems of structural engineering are better known through them. Some of the main methods for the estimation of the probability of failure are the exact analytical integration, numerical integration, approximate analytical methods and simulation methods. Monte Carlo Simulation is used in this paper, because it offers a very good tool for the estimation of probability in multivariate functions. Complicated probability and statistics problems are solved through computer aided simulations of a large number of tests. The procedures of structural reliability assessment for the bridge pier and the comparison with the partial factor method of the Eurocodes have been demonstrated in this paper.
Qualitative Simulation of Photon Transport in Free Space Based on Monte Carlo Method and Its Parallel Implementation

Directory of Open Access Journals (Sweden)

Xueli Chen

2010-01-01

Full Text Available During the past decade, Monte Carlo method has obtained wide applications in optical imaging to simulate photon transport process inside tissues. However, this method has not been effectively extended to the simulation of free-space photon transport at present. In this paper, a uniform framework for noncontact optical imaging is proposed based on Monte Carlo method, which consists of the simulation of photon transport both in tissues and in free space. Specifically, the simplification theory of lens system is utilized to model the camera lens equipped in the optical imaging system, and Monte Carlo method is employed to describe the energy transformation from the tissue surface to the CCD camera. Also, the focusing effect of camera lens is considered to establish the relationship of corresponding points between tissue surface and CCD camera. Furthermore, a parallel version of the framework is realized, making the simulation much more convenient and effective. The feasibility of the uniform framework and the effectiveness of the parallel version are demonstrated with a cylindrical phantom based on real experimental results.
Numerical methods for the simulation of particle generated electromagnetic fields in acclerator physics

International Nuclear Information System (INIS)

Lau, T.

2006-01-01

In this work modifications of the classical Particle-In-Cell method for the solution of the Maxwell-Vlasov equations are investigated with respect to their application in particle accelerator physics. The aim of the work is to find modifications of the method which minimize and under certain conditions even eliminate the numerical dispersion effect along the beam axis in the numerical solution of Maxwell's equations. This is achieved by the development of dedicated time-integration methods for the Finite Integration Technique and two Finite Volume Methods. The methods are theoretically investigated regarding the conservation of a discrete energy and the existence of a discrete continuity equation. Finally, some of the methods are applied to the simulation of a high frequency rf-gun. (orig.)
Energy improvement of a conventional dwelling in Argentina through thermal simulation

Energy Technology Data Exchange (ETDEWEB)

Filippin, C. [CONICET-CC302, Santa Rosa 6300, La Pampa (Argentina); Flores Larsen, S. [INENCO-Instituto de Investigaciones en Energias No Convencionales, Universidad Nacional de Salta, CONICET, Avda. Bolivia 5150, CP 4400 Salta Capital (Argentina); Lopez Gay, E.

2008-10-15

This paper analyses the design, technology, thermal behaviour, and energy consumption of both a conventional and a refurbished dwelling located in a region with a temperate-cold climate in central Argentina. The thermal behaviour and the energy consumption of the conventional building were monitored during winter. The experimental data were analysed and included in a simulation of the transient thermal behaviour of the house. Measurements and simulation were in agreement, showing a mean deviation below 0.5{sup o}C. To reduce the heating and cooling loads, the dwelling was refurbished and its thermal behaviour was studied through a computer simulation, for the critical seasons (winter and summer) and for two occupancy schedules (with and without inhabitants). The refurbishment included passive solar heating, shading, and an insulated envelope. These successful changes allowed energy savings of 66% and 52% for winter and summer, respectively. (author)
Photon energy-modulated radiotherapy: Monte Carlo simulation and treatment planning study

Energy Technology Data Exchange (ETDEWEB)

Park, Jong Min; Kim, Jung-in; Heon Choi, Chang; Chie, Eui Kyu; Kim, Il Han; Ye, Sung-Joon [Interdiciplinary Program in Radiation Applied Life Science, Seoul National University, Seoul, 110-744, Korea and Department of Radiation Oncology, Seoul National University Hospital, Seoul, 110-744 (Korea, Republic of); Interdiciplinary Program in Radiation Applied Life Science, Seoul National University, Seoul, 110-744 (Korea, Republic of); Department of Radiation Oncology, Seoul National University Hospital, Seoul, 110-744 (Korea, Republic of); Interdiciplinary Program in Radiation Applied Life Science, Seoul National University, Seoul, 110-744 (Korea, Republic of) and Department of Radiation Oncology, Seoul National University Hospital, Seoul, 110-744 (Korea, Republic of); Interdiciplinary Program in Radiation Applied Life Science, Seoul National University, Seoul, 110-744 (Korea, Republic of); Department of Radiation Oncology, Seoul National University Hospital, Seoul, 110-744 (Korea, Republic of) and Department of Intelligent Convergence Systems, Seoul National University, Seoul, 151-742 (Korea, Republic of)

2012-03-15

Purpose: To demonstrate the feasibility of photon energy-modulated radiotherapy during beam-on time. Methods: A cylindrical device made of aluminum was conceptually proposed as an energy modulator. The frame of the device was connected with 20 tubes through which mercury could be injected or drained to adjust the thickness of mercury along the beam axis. In Monte Carlo (MC) simulations, a flattening filter of 6 or 10 MV linac was replaced with the device. The thickness of mercury inside the device varied from 0 to 40 mm at the field sizes of 5 x 5 cm{sup 2} (FS5), 10 x 10 cm{sup 2} (FS10), and 20 x 20 cm{sup 2} (FS20). At least 5 billion histories were followed for each simulation to create phase space files at 100 cm source to surface distance (SSD). In-water beam data were acquired by additional MC simulations using the above phase space files. A treatment planning system (TPS) was commissioned to generate a virtual machine using the MC-generated beam data. Intensity modulated radiation therapy (IMRT) plans for six clinical cases were generated using conventional 6 MV, 6 MV flattening filter free, and energy-modulated photon beams of the virtual machine. Results: As increasing the thickness of mercury, Percentage depth doses (PDD) of modulated 6 and 10 MV after the depth of dose maximum were continuously increased. The amount of PDD increase at the depth of 10 and 20 cm for modulated 6 MV was 4.8% and 5.2% at FS5, 3.9% and 5.0% at FS10 and 3.2%-4.9% at FS20 as increasing the thickness of mercury from 0 to 20 mm. The same for modulated 10 MV was 4.5% and 5.0% at FS5, 3.8% and 4.7% at FS10 and 4.1% and 4.8% at FS20 as increasing the thickness of mercury from 0 to 25 mm. The outputs of modulated 6 MV with 20 mm mercury and of modulated 10 MV with 25 mm mercury were reduced into 30%, and 56% of conventional linac, respectively. The energy-modulated IMRT plans had less integral doses than 6 MV IMRT or 6 MV flattening filter free plans for tumors located in the
A novel method for calculating the energy barriers for carbon diffusion in ferrite under heterogeneous stress

Science.gov (United States)

Tchitchekova, Deyana S.; Morthomas, Julien; Ribeiro, Fabienne; Ducher, Roland; Perez, Michel

2014-07-01

A novel method for accurate and efficient evaluation of the change in energy barriers for carbon diffusion in ferrite under heterogeneous stress is introduced. This method, called Linear Combination of Stress States, is based on the knowledge of the effects of simple stresses (uniaxial or shear) on these diffusion barriers. Then, it is assumed that the change in energy barriers under a complex stress can be expressed as a linear combination of these already known simple stress effects. The modifications of energy barriers by either uniaxial traction/compression and shear stress are determined by means of atomistic simulations with the Climbing Image-Nudge Elastic Band method and are stored as a set of functions. The results of this method are compared to the predictions of anisotropic elasticity theory. It is shown that, linear anisotropic elasticity fails to predict the correct energy barrier variation with stress (especially with shear stress) whereas the proposed method provides correct energy barrier variation for stresses up to ˜3 GPa. This study provides a basis for the development of multiscale models of diffusion under non-uniform stress.
A novel method for calculating the energy barriers for carbon diffusion in ferrite under heterogeneous stress

International Nuclear Information System (INIS)

Tchitchekova, Deyana S.; Morthomas, Julien; Perez, Michel; Ribeiro, Fabienne; Ducher, Roland

2014-01-01

A novel method for accurate and efficient evaluation of the change in energy barriers for carbon diffusion in ferrite under heterogeneous stress is introduced. This method, called Linear Combination of Stress States, is based on the knowledge of the effects of simple stresses (uniaxial or shear) on these diffusion barriers. Then, it is assumed that the change in energy barriers under a complex stress can be expressed as a linear combination of these already known simple stress effects. The modifications of energy barriers by either uniaxial traction/compression and shear stress are determined by means of atomistic simulations with the Climbing Image-Nudge Elastic Band method and are stored as a set of functions. The results of this method are compared to the predictions of anisotropic elasticity theory. It is shown that, linear anisotropic elasticity fails to predict the correct energy barrier variation with stress (especially with shear stress) whereas the proposed method provides correct energy barrier variation for stresses up to ∼3 GPa. This study provides a basis for the development of multiscale models of diffusion under non-uniform stress
A novel method for calculating the energy barriers for carbon diffusion in ferrite under heterogeneous stress

Energy Technology Data Exchange (ETDEWEB)

Tchitchekova, Deyana S. [IRSN, PSN, SEMIA, LPTM, Saint-Paul-Lez-Durance (France); Univ. Lyon, INSA Lyon, MATEIS, UMR CNRS 5510, Villeurbanne (France); Morthomas, Julien; Perez, Michel [Univ. Lyon, INSA Lyon, MATEIS, UMR CNRS 5510, Villeurbanne (France); Ribeiro, Fabienne [IRSN, PSN, SEMIA, LPTM, Saint-Paul-Lez-Durance (France); Ducher, Roland [IRSN, PSN, SAG, LETR, Saint-Paul-Lez-Durance (France)

2014-07-21

A novel method for accurate and efficient evaluation of the change in energy barriers for carbon diffusion in ferrite under heterogeneous stress is introduced. This method, called Linear Combination of Stress States, is based on the knowledge of the effects of simple stresses (uniaxial or shear) on these diffusion barriers. Then, it is assumed that the change in energy barriers under a complex stress can be expressed as a linear combination of these already known simple stress effects. The modifications of energy barriers by either uniaxial traction/compression and shear stress are determined by means of atomistic simulations with the Climbing Image-Nudge Elastic Band method and are stored as a set of functions. The results of this method are compared to the predictions of anisotropic elasticity theory. It is shown that, linear anisotropic elasticity fails to predict the correct energy barrier variation with stress (especially with shear stress) whereas the proposed method provides correct energy barrier variation for stresses up to ∼3 GPa. This study provides a basis for the development of multiscale models of diffusion under non-uniform stress.
Methods for Distributed Optimal Energy Management

DEFF Research Database (Denmark)

Brehm, Robert

The presented research deals with the fundamental underlying methods and concepts of how the growing number of distributed generation units based on renewable energy resources and distributed storage devices can be most efficiently integrated into the existing utility grid. In contrast to convent......The presented research deals with the fundamental underlying methods and concepts of how the growing number of distributed generation units based on renewable energy resources and distributed storage devices can be most efficiently integrated into the existing utility grid. In contrast...... to conventional centralised optimal energy flow management systems, here-in, focus is set on how optimal energy management can be achieved in a decentralised distributed architecture such as a multi-agent system. Distributed optimisation methods are introduced, targeting optimisation of energy flow in virtual......-consumption of renewable energy resources in low voltage grids. It can be shown that this method prevents mutual discharging of batteries and prevents peak loads, a supervisory control instance can dictate the level of autarchy from the utility grid. Further it is shown that the problem of optimal energy flow management...
Engineering Vibrationally Assisted Energy Transfer in a Trapped-Ion Quantum Simulator

Science.gov (United States)

Gorman, Dylan J.; Hemmerling, Boerge; Megidish, Eli; Moeller, Soenke A.; Schindler, Philipp; Sarovar, Mohan; Haeffner, Hartmut

2018-01-01

Many important chemical and biochemical processes in the condensed phase are notoriously difficult to simulate numerically. Often, this difficulty arises from the complexity of simulating dynamics resulting from coupling to structured, mesoscopic baths, for which no separation of time scales exists and statistical treatments fail. A prime example of such a process is vibrationally assisted charge or energy transfer. A quantum simulator, capable of implementing a realistic model of the system of interest, could provide insight into these processes in regimes where numerical treatments fail. We take a first step towards modeling such transfer processes using an ion-trap quantum simulator. By implementing a minimal model, we observe vibrationally assisted energy transport between the electronic states of a donor and an acceptor ion augmented by coupling the donor ion to its vibration. We tune our simulator into several parameter regimes and, in particular, investigate the transfer dynamics in the nonperturbative regime often found in biochemical situations.
THREE-PHASE ENERGY SUPPLY SYSTEMS SIMULATION FOR THE TOTAL POWER LOSSES COMPONENTS ASSESSMENT

Directory of Open Access Journals (Sweden)

D.V. Tugay

2016-09-01

Full Text Available Purpose. The goal is to optimize a structure of Matlab-model of the three-phase energy supply system with power active filter. The mathematical model that describes the energy supply system modes of operation which contains additional losses is proposed. Methodology. We have applied concepts of the electrical circuits theory, mathematical modeling elements based on linear algebra and vector calculus, mathematical simulation in Matlab package. Results. We have developed two models of three-phase energy supply system. The first one is based on a vector representation, and the second one on the matrix representation of energy processes. Using these models we have solved the problem of maintaining unchanged the average useful power for 279 cases of energy supply system modes of operation. Originality. We have developed methods of mathematical analysis of a three-phase energy supply systems with polyharmonic voltages and currents in the symmetric and asymmetric modes. Practical value. We have created Matlab-model of a three-phase energy supply system with automated calculation of a correction factor. It allows reducing more than one order the time for energy processes elucidation in multiphase systems.
Renewable energy delivery systems and methods

Science.gov (United States)

Walker, Howard Andrew

2013-12-10

A system, method and/or apparatus for the delivery of energy at a site, at least a portion of the energy being delivered by at least one or more of a plurality of renewable energy technologies, the system and method including calculating the load required by the site for the period; calculating the amount of renewable energy for the period, including obtaining a capacity and a percentage of the period for the renewable energy to be delivered; comparing the total load to the renewable energy available; and, implementing one or both of additional and alternative renewable energy sources for delivery of energy to the site.
A simple method for simulation of coherent synchrotron radiation in a tracking code

International Nuclear Information System (INIS)

Borland, M.

2000-01-01

Coherent synchrotron radiation (CSR) is of great interest to those designing accelerators as drivers for free-electron lasers (FELs). Although experimental evidence is incomplete, CSR is predicted to have potentially severe effects on the emittance of high-brightness electron beams. The performance of an FEL depends critically on the emittance, current, and energy spread of the beam. Attempts to increase the current through magnetic bunch compression can lead to increased emittance and energy spread due to CSR in the dipoles of such a compressor. The code elegant was used for design and simulation of the bunch compressor for the Low-Energy Undulator Test Line (LEUTL) FEL at the Advanced Photon Source (APS). In order to facilitate this design, a fast algorithm was developed based on the 1-D formalism of Saldin and coworkers. In addition, a plausible method of including CSR effects in drift spaces following the chicane magnets was developed and implemented. The algorithm is fast enough to permit running hundreds of tolerance simulations including CSR for 50 thousand particles. This article describes the details of the implementation and shows results for the APS bunch compressor
DNA – A General Energy System Simulation Tool

DEFF Research Database (Denmark)

Elmegaard, Brian; Houbak, Niels

2005-01-01

The paper reviews the development of the energy system simulation tool DNA (Dynamic Network Analysis). DNA has been developed since 1989 to be able to handle models of any kind of energy system based on the control volume approach, usually systems of lumped parameter components. DNA has proven...... to be a useful tool in the analysis and optimization of several types of thermal systems: Steam turbines, gas turbines, fuels cells, gasification, refrigeration and heat pumps for both conventional fossil fuels and different types of biomass. DNA is applicable for models of both steady state and dynamic...... operation. The program decides at runtime to apply the DAE solver if the system contains differential equations. This makes it easy to extend an existing steady state model to simulate dynamic operation of the plant. The use of the program is illustrated by examples of gas turbine models. The paper also...

Flat-histogram methods in quantum Monte Carlo simulations: Application to the t-J model

International Nuclear Information System (INIS)

Diamantis, Nikolaos G.; Manousakis, Efstratios

2016-01-01

We discuss that flat-histogram techniques can be appropriately applied in the sampling of quantum Monte Carlo simulation in order to improve the statistical quality of the results at long imaginary time or low excitation energy. Typical imaginary-time correlation functions calculated in quantum Monte Carlo are subject to exponentially growing errors as the range of imaginary time grows and this smears the information on the low energy excitations. We show that we can extract the low energy physics by modifying the Monte Carlo sampling technique to one in which configurations which contribute to making the histogram of certain quantities flat are promoted. We apply the diagrammatic Monte Carlo (diag-MC) method to the motion of a single hole in the t-J model and we show that the implementation of flat-histogram techniques allows us to calculate the Green's function in a wide range of imaginary-time. In addition, we show that applying the flat-histogram technique alleviates the “sign”-problem associated with the simulation of the single-hole Green's function at long imaginary time. (paper)
Design and development of Building energy simulation Software for prefabricated cabin type of industrial building (PCES)

Science.gov (United States)

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.
Validity of displacement energy evaluation using molecular statics simulation in Li2O

International Nuclear Information System (INIS)

Oda, Takuji; Tanaka, Satoru

2007-01-01

Understanding on radiation damage processes in Li-containing oxides has been regarded as an important subject in fusion blanket engineering, because radiation defects significantly affect the tritium behavior and the material property. The displacement energy is a key parameter that determines the number of defects created by radiation, and thus should be evaluated. However, its determination by experiments has not been done, probably due to difficulties arising from insulating property and complicated crystalline structures of Li-containing oxides. Molecular simulation is an alternative method to evaluate the displacement energy. Two techniques have been used; one is molecular dynamics simulation (MD) and the other is molecular statics simulation (MS) with the sudden approximation. MD can provide atomic-scale views of radiation events in the dynamics and has been more widely applied. MS seems to provide less reliable results than MD for lack of the dynamics. Nevertheless, its low computational cost could be attractive for application to ternary Li-containing oxides of complicated structures. In the present work, therefore, we aimed to verify how reliable values MS can provide in comparison with MD. Li2O was chosen to be a test material, because Li2O has the simplest structure among Li-containing oxides, which facilitates verification of MS results. We evaluated threshold displacement energies by MS for a few tens of different irradiation direction, and compared with previous MD results. DL-POLY code was used for MD, while GULP code for MS. In MD, lower threshold energies have been observed for Li than O (20 eV for Li and 50 eV for O on average). This tendency was also realized in MS (15 eV for Li and 40 eV for O), although values were often underestimated by a few tens %. As for dependence of displacement energy on irradiation direction, MS basically gave results different from MD, not only in quantity but also in quality. It was considered that MS is useful to
Computer simulation program for medium-energy ion scattering and Rutherford backscattering spectrometry

Science.gov (United States)

Nishimura, Tomoaki

2016-03-01

A computer simulation program for ion scattering and its graphical user interface (MEISwin) has been developed. Using this program, researchers have analyzed medium-energy ion scattering and Rutherford backscattering spectrometry at Ritsumeikan University since 1998, and at Rutgers University since 2007. The main features of the program are as follows: (1) stopping power can be chosen from five datasets spanning several decades (from 1977 to 2011), (2) straggling can be chosen from two datasets, (3) spectral shape can be selected as Gaussian or exponentially modified Gaussian, (4) scattering cross sections can be selected as Coulomb or screened, (5) simulations adopt the resonant elastic scattering cross section of 16O(4He, 4He)16O, (6) pileup simulation for RBS spectra is supported, (7) natural and specific isotope abundances are supported, and (8) the charge fraction can be chosen from three patterns (fixed, energy-dependent, and ion fraction with charge-exchange parameters for medium-energy ion scattering). This study demonstrates and discusses the simulations and their results.
Multi-criteria ranking of energy generation scenarios with Monte Carlo simulation

International Nuclear Information System (INIS)

Baležentis, Tomas; Streimikiene, Dalia

2017-01-01

Highlights: • Two advanced optimization models were applied for EU energy policy scenarios development. • Several advanced MCDA were applied for energy policy scenarios ranking: WASPAS, ARAS, TOPSIS. • A Monte Carlo simulation was applied for sensitivity analysis of scenarios ranking. • New policy insights in terms of energy scenarios forecasting were provided based on research conducted. - Abstract: Integrated Assessment Models (IAMs) are omnipresent in energy policy analysis. Even though IAMs can successfully handle uncertainty pertinent to energy planning problems, they render multiple variables as outputs of the modelling. Therefore, policy makers are faced with multiple energy development scenarios and goals. Specifically, technical, environmental, and economic aspects are represented by multiple criteria, which, in turn, are related to conflicting objectives. Preferences of decision makers need to be taken into account in order to facilitate effective energy planning. Multi-criteria decision making (MCDM) tools are relevant in aggregating diverse information and thus comparing alternative energy planning options. The paper aims at ranking European Union (EU) energy development scenarios based on several IAMs with respect to multiple criteria. By doing so, we account for uncertainty surrounding policy priorities outside the IAM. In order to follow a sustainable approach, the ranking of policy options is based on EU energy policy priorities: energy efficiency improvements, increased use of renewables, reduction in and low mitigations costs of GHG emission. The ranking of scenarios is based on the estimates rendered by the two advanced IAMs relying on different approaches, namely TIAM and WITCH. The data are fed into the three MCDM techniques: the method of weighted aggregated sum/product assessment (WASPAS), the Additive Ratio Assessment (ARAS) method, and technique for order preference by similarity to ideal solution (TOPSIS). As MCDM techniques allow
Application of the Most Likely Extreme Response Method for Wave Energy Converters: Preprint

Energy Technology Data Exchange (ETDEWEB)

Quon, Eliot; Platt, Andrew; Yu, Yi-Hsiang; Lawson, Michael

2016-07-01

Extreme loads are often a key cost driver for wave energy converters (WECs). As an alternative to exhaustive Monte Carlo or long-term simulations, the most likely extreme response (MLER) method allows mid- and high-fidelity simulations to be used more efficiently in evaluating WEC response to events at the edges of the design envelope, and is therefore applicable to system design analysis. The study discussed in this paper applies the MLER method to investigate the maximum heave, pitch, and surge force of a point absorber WEC. Most likely extreme waves were obtained from a set of wave statistics data based on spectral analysis and the response amplitude operators (RAOs) of the floating body; the RAOs were computed from a simple radiation-and-diffraction-theory-based numerical model. A weakly nonlinear numerical method and a computational fluid dynamics (CFD) method were then applied to compute the short-term response to the MLER wave. Effects of nonlinear wave and floating body interaction on the WEC under the anticipated 100-year waves were examined by comparing the results from the linearly superimposed RAOs, the weakly nonlinear model, and CFD simulations. Overall, the MLER method was successfully applied. In particular, when coupled to a high-fidelity CFD analysis, the nonlinear fluid dynamics can be readily captured.
Deformation behavior of Cu bicrystals with the Σ9(110)(221) symmetric tilt grain boundary under pure shear studied by atomistic simulation method

International Nuclear Information System (INIS)

Wan Liang; Wang Shaoqing

2010-01-01

The deformation behavior of Cu bicrystals with the symmetric tilt grain boundary (STGB) under pure shear has been studied by atomistic simulation method with the embedded atom method (EAM) interatomic potentials. By using an energy minimization method, it shows that there are two optimized structures of this grain boundary (GB) which correspond to two local energy minima on the potential energy surface of the GB. The structure with lower energy is the stable one while the other is a metastable structure. The pure shear process of the bicrystals at ambient temperature has been studied by molecular dynamics (MD) simulation method. The simulated results indicate that there are three structure transformation modes of this GB depending on the shear direction: (1) pure GB sliding; (2) GB atomic shuffling accompanied by dislocation emission from GB; (3) GB migration coupled GB sliding, namely, GB coupling motion. In addition, an analysis of the structure evolution of the GB shows that, there are two mechanisms for GB coupling motion depending on the shear direction. One is the collective motion of GB atoms and the other is structure transformation realized by uncorrelated atomic shuffling processes. The former mechanism can induce structure transition of GB between the stable one and the metastable one, while the latter introduces faceting of the GB. (authors)
Consensus of satellite cluster flight using an energy-matching optimal control method

Science.gov (United States)

Luo, Jianjun; Zhou, Liang; Zhang, Bo

2017-11-01

This paper presents an optimal control method for consensus of satellite cluster flight under a kind of energy matching condition. Firstly, the relation between energy matching and satellite periodically bounded relative motion is analyzed, and the satellite energy matching principle is applied to configure the initial conditions. Then, period-delayed errors are adopted as state variables to establish the period-delayed errors dynamics models of a single satellite and the cluster. Next a novel satellite cluster feedback control protocol with coupling gain is designed, so that the satellite cluster periodically bounded relative motion consensus problem (period-delayed errors state consensus problem) is transformed to the stability of a set of matrices with the same low dimension. Based on the consensus region theory in the research of multi-agent system consensus issues, the coupling gain can be obtained to satisfy the requirement of consensus region and decouple the satellite cluster information topology and the feedback control gain matrix, which can be determined by Linear quadratic regulator (LQR) optimal method. This method can realize the consensus of satellite cluster period-delayed errors, leading to the consistency of semi-major axes (SMA) and the energy-matching of satellite cluster. Then satellites can emerge the global coordinative cluster behavior. Finally the feasibility and effectiveness of the present energy-matching optimal consensus for satellite cluster flight is verified through numerical simulations.
Simulation study on reduction of peak power demand and energy consumption in residential houses with solar thermal and PV systems; Taiyo energy riyo jutaku no fuka heijunka oyobi energy sakugen koka no simulation ni yoru kento

Energy Technology Data Exchange (ETDEWEB)

Endo, T. [Yokohama City Office, Yokohama (Japan); Udagawa, M. [Kogakuin Univ., Tokyo (Japan). Faculty of Engineering

1995-11-20

In this study, taking the all factors involved in the energy consumption in residential houses as subjects, the effectiveness of the solar PV system and solar thermal utilizing system in residential houses has been studied by simulating a model residential house considering the improvement of the residual environment in the future. Therefore, a model residual house is assumed, 18 kinds of combinations of construction style, cooling and heating type and solar energy utilizing form are assumed and year round simulation is carried out. The conclusions obtained by the simulation are as follows. The energy consumption in residential houses may decrease greatly by using a solar hot water supplying system. If combined with a solar PV system, the energy consumption in one year is about 8.7 to 9.7 MWh. The combined use of a solar thermal utilizing system and a PV system is more effective to reduce the second-time energy in comparison with the PV system only. 36% of the space heating energy consumption may be decreased by using the solar space heating system, but the decrease effect of the energy consumption of the solar space heating system is smaller than the solar hot water supplying system. 12 refs., 26 figs., 3 tabs.
Limitations of the condensed history method for low-energy electrons

International Nuclear Information System (INIS)

Martin, W.R.; Ballinger, C.T.; Rathkopf, J.A.

1991-01-01

A systematic evaluation of the conventional, condensed history electron transport methodology has been performed through comparisons with more accurate single-scatter Monte Carlo calculations. These comparisons highlight the inaccuracies associated with the condensed history method and indicate its range of validity. The condensed history method is used in codes such as MCNP4, SANDYL, ETRAN, ITS, and EGS and requires a number of restrictive assumptions about the scattering characteristics to make tractable the analytical solution to the infinite-medium transport equation. Distributions describing electron characteristics after multiple collisions (multiscatter distributions) are constructed from such solutions and serve as the heart of the condensed history codes. A two-level approach is taken to quantify the errors inherent in condensed history. First, conventional condensed history multiscattering distributions in energy and angle are compared directly with analogous distributions generated with a single-scatter Monte Carlo code. This recently developed code directly simulates individual electron interactions. Second, the conventional distributions are replaced in the condensed history code by distributions constructed via a single-scatter Monte Carlo simulation
Free energy and stability of macromolecules studied by the double scanning simulation procedure

International Nuclear Information System (INIS)

Meirovitch, H.; Vasquez, M.; Scheraga, H.A.

1990-01-01

The double scanning method (DSM) is a computer simulation technique suggested recently by Meirovitch [J. Chem. Phys. 89, 2514 (1988)]. This method is a variant of the usual or ''single'' scanning method (SSM) of the same author, which was extended by us to polypeptides [Biopolymers 27, 1189 (1988); this paper is designated here as paper II]. The two methods are step-by-step construction procedures from which the entropy and the free energy can be estimated. The transition probabilities are obtained by scanning the so-called ''future'' chains, which are continuations of the chain in future steps up to a maximum of b steps. With the SSM, the process is carried out by exact enumeration of the future chains; this is time consuming, and therefore b is limited to small values. With the DSM, on the other hand, only a relatively small sample of the future chains is generated by applying an additional scanning procedure. This enables one to increase b at the expense of approximating the transition probabilities. Increasing of b, however, is important in order to treat medium- and long-range interactions more properly. In this paper (as in our paper II), we apply the DSM to a model of decaglycine without solvent, described by the potential energy function ECEPP at 100 and 300 K. Using the SSM with the maximal value, b=4, we found in paper II that, at 100 K, the α helix rather than the statistical coil is the most stable state. The present DSM simulation at T=100 K (based on b=5) is more efficient than the SSM, and a structure with significantly lower energy than that of the α helix is found. It is argued that b can be increased further to 7 at this temperature. At 300 K the DSM, like the SSM, shows that the statistical coil is the most stable state of decaglycine. However, the DSM is found to be less efficient than the SSM
Evaluation of cobalt-60 energy deposit in mouse and monkey using Monte Carlo simulation

Energy Technology Data Exchange (ETDEWEB)

Woo, Sang Keun; Kim, Wook; Park, Yong Sung; Kang, Joo Hyun; Lee, Yong Jin [Korea Institute of Radiological and Medical Sciences, KIRAMS, Seoul (Korea, Republic of); Cho, Doo Wan; Lee, Hong Soo; Han, Su Cheol [Jeonbuk Department of Inhalation Research, Korea Institute of toxicology, KRICT, Jeongeup (Korea, Republic of)

2016-12-15

These absorbed dose can calculated using the Monte Carlo transport code MCNP (Monte Carlo N-particle transport code). Internal radiotherapy absorbed dose was calculated using conventional software, such as OLINDA/EXM or Monte Carlo simulation. However, the OLINDA/EXM does not calculate individual absorbed dose and non-standard organ, such as tumor. While the Monte Carlo simulation can calculated non-standard organ and specific absorbed dose using individual CT image. External radiotherapy, absorbed dose can calculated by specific absorbed energy in specific organs using Monte Carlo simulation. The specific absorbed energy in each organ was difference between species or even if the same species. Since they have difference organ sizes, position, and density of organs. The aim of this study was to individually evaluated cobalt-60 energy deposit in mouse and monkey using Monte Carlo simulation. We evaluation of cobalt-60 energy deposit in mouse and monkey using Monte Carlo simulation. The absorbed energy in each organ compared with mouse heart was 54.6 fold higher than monkey absorbed energy in heart. Likewise lung was 88.4, liver was 16.0, urinary bladder was 29.4 fold higher than monkey. It means that the distance of each organs and organ mass was effects of the absorbed energy. This result may help to can calculated absorbed dose and more accuracy plan for external radiation beam therapy and internal radiotherapy.
Evaluation of cobalt-60 energy deposit in mouse and monkey using Monte Carlo simulation

International Nuclear Information System (INIS)

Woo, Sang Keun; Kim, Wook; Park, Yong Sung; Kang, Joo Hyun; Lee, Yong Jin; Cho, Doo Wan; Lee, Hong Soo; Han, Su Cheol

2016-01-01

These absorbed dose can calculated using the Monte Carlo transport code MCNP (Monte Carlo N-particle transport code). Internal radiotherapy absorbed dose was calculated using conventional software, such as OLINDA/EXM or Monte Carlo simulation. However, the OLINDA/EXM does not calculate individual absorbed dose and non-standard organ, such as tumor. While the Monte Carlo simulation can calculated non-standard organ and specific absorbed dose using individual CT image. External radiotherapy, absorbed dose can calculated by specific absorbed energy in specific organs using Monte Carlo simulation. The specific absorbed energy in each organ was difference between species or even if the same species. Since they have difference organ sizes, position, and density of organs. The aim of this study was to individually evaluated cobalt-60 energy deposit in mouse and monkey using Monte Carlo simulation. We evaluation of cobalt-60 energy deposit in mouse and monkey using Monte Carlo simulation. The absorbed energy in each organ compared with mouse heart was 54.6 fold higher than monkey absorbed energy in heart. Likewise lung was 88.4, liver was 16.0, urinary bladder was 29.4 fold higher than monkey. It means that the distance of each organs and organ mass was effects of the absorbed energy. This result may help to can calculated absorbed dose and more accuracy plan for external radiation beam therapy and internal radiotherapy.
Multiple time-scale methods in particle simulations of plasmas

International Nuclear Information System (INIS)

Cohen, B.I.

1985-01-01

This paper surveys recent advances in the application of multiple time-scale methods to particle simulation of collective phenomena in plasmas. These methods dramatically improve the efficiency of simulating low-frequency kinetic behavior by allowing the use of a large timestep, while retaining accuracy. The numerical schemes surveyed provide selective damping of unwanted high-frequency waves and preserve numerical stability in a variety of physics models: electrostatic, magneto-inductive, Darwin and fully electromagnetic. The paper reviews hybrid simulation models, the implicitmoment-equation method, the direct implicit method, orbit averaging, and subcycling
Hybrid Intelligent Control Method to Improve the Frequency Support Capability of Wind Energy Conversion Systems

Directory of Open Access Journals (Sweden)

Shin Young Heo

2015-10-01

Full Text Available This paper presents a hybrid intelligent control method that enables frequency support control for permanent magnet synchronous generators (PMSGs wind turbines. The proposed method for a wind energy conversion system (WECS is designed to have PMSG modeling and full-scale back-to-back insulated-gate bipolar transistor (IGBT converters comprising the machine and grid side. The controller of the machine side converter (MSC and the grid side converter (GSC are designed to achieve maximum power point tracking (MPPT based on an improved hill climb searching (IHCS control algorithm and de-loaded (DL operation to obtain a power margin. Along with this comprehensive control of maximum power tracking mode based on the IHCS, a method for kinetic energy (KE discharge control of the supporting primary frequency control scheme with DL operation is developed to regulate the short-term frequency response and maintain reliable operation of the power system. The effectiveness of the hybrid intelligent control method is verified by a numerical simulation in PSCAD/EMTDC. Simulation results show that the proposed approach can improve the frequency regulation capability in the power system.
Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis.

Science.gov (United States)

Kearns, F L; Hudson, P S; Boresch, S; Woodcock, H L

2016-01-01

Enzyme activity is inherently linked to free energies of transition states, ligand binding, protonation/deprotonation, etc.; these free energies, and thus enzyme function, can be affected by residue mutations, allosterically induced conformational changes, and much more. Therefore, being able to predict free energies associated with enzymatic processes is critical to understanding and predicting their function. Free energy simulation (FES) has historically been a computational challenge as it requires both the accurate description of inter- and intramolecular interactions and adequate sampling of all relevant conformational degrees of freedom. The hybrid quantum mechanical molecular mechanical (QM/MM) framework is the current tool of choice when accurate computations of macromolecular systems are essential. Unfortunately, robust and efficient approaches that employ the high levels of computational theory needed to accurately describe many reactive processes (ie, ab initio, DFT), while also including explicit solvation effects and accounting for extensive conformational sampling are essentially nonexistent. In this chapter, we will give a brief overview of two recently developed methods that mitigate several major challenges associated with QM/MM FES: the QM non-Boltzmann Bennett's acceptance ratio method and the QM nonequilibrium work method. We will also describe usage of these methods to calculate free energies associated with (1) relative properties and (2) along reaction paths, using simple test cases with relevance to enzymes examples. © 2016 Elsevier Inc. All rights reserved.
Simulating the energy deposits of particles in the KASCADE-grande detector stations as a preliminary step for EAS event reconstruction

International Nuclear Information System (INIS)

Toma, G.; Brancus, I.M.; Mitrica, B.; Sima, O.; Rebel, H.; Haungs, A.

2005-01-01

The study of primary cosmic rays with energies higher than 10 14 eV is done mostly by indirect observation techniques such as the study of Extensive Air Showers (EAS). In the much larger framework effort of inferring data on the mass and energy of the primaries from EAS observables, the present study aims at developing a versatile method and software tool that will be used to reconstruct lateral particle densities from the energy deposits of particles in the KASCADE-Grande detector stations. The study has been performed on simulated events, by taking into account the interaction of the EAS components with the detector array (energy deposits). The energy deposits have been simulated using the GEANT code and then the energy deposits have been parametrized for different incident energies and angles of EAS particles. Thus the results obtained for simulated events have the same level of consistency as the experimental data. This technique will allow an increased speed of lateral particle density reconstruction when studying real events detected by the KASCADE-Grande array. The particle densities in detectors have been reconstructed from the energy deposits. A correlation between lateral particle density and primary mass and primary energy (at ∼600 m from shower core) has been established. The study puts great emphasis on the quality of reconstruction and also on the speed of the technique. The data obtained from the study on simulated events creates the basis for the next stage of the study, the study of real events detected by the KASCADE-Grande array. (authors)
Optimization Design and Simulation of a Multi-Source Energy Harvester Based on Solar and Radioisotope Energy Sources

Directory of Open Access Journals (Sweden)

Hao Li

2016-12-01

Full Text Available A novel multi-source energy harvester based on solar and radioisotope energy sources is designed and simulated in this work. We established the calculation formulas for the short-circuit current and open-circuit voltage, and then studied and analyzed the optimization thickness of the semiconductor, doping concentration, and junction depth with simulation of the transport process of β particles in a semiconductor material using the Monte Carlo simulation program MCNP (version 5, Radiation Safety Information Computational Center, Oak Ridge, TN, USA. In order to improve the efficiency of converting solar light energy into electric power, we adopted PC1D (version 5.9, University of New South Wales, Sydney, Australia to optimize the parameters, and selected the best parameters for converting both the radioisotope energy and solar energy into electricity. The results concluded that the best parameters for the multi-source energy harvester are as follows: Na is 1 × 1019 cm−3, Nd is 3.8 × 1016 cm−3, a PN junction depth of 0.5 μm (using the 147Pm radioisotope source, and so on. Under these parameters, the proposed harvester can achieve a conversion efficiency of 5.05% for the 147Pm radioisotope source (with the activity of 9.25 × 108 Bq and 20.8% for solar light radiation (AM1.5. Such a design and parameters are valuable for some unique micro-power fields, such as applications in space, isolated terrestrial applications, and smart dust in battlefields.
CT energy weighting in the presence of scatter and limited energy resolution

International Nuclear Information System (INIS)

Schmidt, Taly Gilat

2010-01-01

Purpose: Energy-resolved CT has the potential to improve the contrast-to-noise ratio (CNR) through optimal weighting of photons detected in energy bins. In general, optimal weighting gives higher weight to the lower energy photons that contain the most contrast information. However, low-energy photons are generally most corrupted by scatter and spectrum tailing, an effect caused by the limited energy resolution of the detector. This article first quantifies the effects of spectrum tailing on energy-resolved data, which may also be beneficial for material decomposition applications. Subsequently, the combined effects of energy weighting, spectrum tailing, and scatter are investigated through simulations. Methods: The study first investigated the effects of spectrum tailing on the estimated attenuation coefficients of homogeneous slab objects. Next, the study compared the CNR and artifact performance of images simulated with varying levels of scatter and spectrum tailing effects, and reconstructed with energy integrating, photon-counting, and two optimal linear weighting methods: Projection-based and image-based weighting. Realistic detector energy-response functions were simulated based on a previously proposed model. The energy-response functions represent the probability that a photon incident on the detector at a particular energy will be detected at a different energy. Realistic scatter was simulated with Monte Carlo methods. Results: Spectrum tailing resulted in a negative shift in the estimated attenuation coefficient of slab objects compared to an ideal detector. The magnitude of the shift varied with material composition, increased with material thickness, and decreased with photon energy. Spectrum tailing caused cupping artifacts and CT number inaccuracies in images reconstructed with optimal energy weighting, and did not impact images reconstructed with photon counting weighting. Spectrum tailing did not significantly impact the CNR in reconstructed images
Molecular dynamics simulations and free energy profile of ...

Indian Academy of Sciences (India)

aDepartment of Chemical Engineering, bDepartment of Chemistry, Amirkabir University of Technology,. 15875-4413 ... Lipid bilayers; Paracetamol; free energy; molecular dynamics simulation; membrane. 1. ..... bilayer is less favourable due to the hydrophobic nature .... Orsi M and Essex J W 2010 Soft Matter 6 3797. 54.

Physical multiscale modeling and numerical simulation of electrochemical devices for energy conversion and storage from theory to engineering to practice

CERN Document Server

Franco, Alejandro A; Bessler, Wolfgang G

2015-01-01

This book reviews the use of innovative physical multiscale modeling methods to deeply understand the electrochemical mechanisms and numerically simulate the structure and properties of electrochemical devices for energy storage and conversion.
Particle-transport simulation with the Monte Carlo method

International Nuclear Information System (INIS)

Carter, L.L.; Cashwell, E.D.

1975-01-01

Attention is focused on the application of the Monte Carlo method to particle transport problems, with emphasis on neutron and photon transport. Topics covered include sampling methods, mathematical prescriptions for simulating particle transport, mechanics of simulating particle transport, neutron transport, and photon transport. A literature survey of 204 references is included. (GMT)
Simulation of Induction Traction Drive with Supercapacitor Energy Storage System Test Bench

Directory of Open Access Journals (Sweden)

Stana Girts

2015-12-01

Full Text Available The paper describes the application of supercapacitor energy storage system for induction traction drive test bench that replaces a real electric public transport for performing testing and researches. The suitability and usage of such bench for research purposes is explained and the importance of the development of software mathematical model for performing simulations to be done before physical implementation measures is reasoned. The working principle of the bench and applied components are described. A virtual model of the bench was built and simulations were performed using Matlab/Simulink software. The basic topology of the virtual bench model is described as well. The calculations of this work show the scaling of supercapacitor energy storage system by setting different limits of working voltage range in order to adjust them to test bench parameters, whereas the modelling compares two simulation cases – the application of less supercapacitors and the application of more supercapacitors with the same common rated voltage. The autonomous mode simulations were also performed. Simulation results are analyzed and recommendations for the application of the supercapacitor energy storage system, with respect to initial supercapacitor circuit voltage, are given.
An Energy Efficiency Evaluation Method Based on Energy Baseline for Chemical Industry

OpenAIRE

Yao, Dong-mei; Zhang, Xin; Wang, Ke-feng; Zou, Tao; Wang, Dong; Qian, Xin-hua

2016-01-01

According to the requirements and structure of ISO 50001 energy management system, this study proposes an energy efficiency evaluation method based on energy baseline for chemical industry. Using this method, the energy plan implementation effect in the processes of chemical production can be evaluated quantitatively, and evidences for system fault diagnosis can be provided. This method establishes the energy baseline models which can meet the demand of the different kinds of production proce...
GPU accelerated simulations of 3D deterministic particle transport using discrete ordinates method

International Nuclear Information System (INIS)

Gong Chunye; Liu Jie; Chi Lihua; Huang Haowei; Fang Jingyue; Gong Zhenghu

2011-01-01

Graphics Processing Unit (GPU), originally developed for real-time, high-definition 3D graphics in computer games, now provides great faculty in solving scientific applications. The basis of particle transport simulation is the time-dependent, multi-group, inhomogeneous Boltzmann transport equation. The numerical solution to the Boltzmann equation involves the discrete ordinates (S n ) method and the procedure of source iteration. In this paper, we present a GPU accelerated simulation of one energy group time-independent deterministic discrete ordinates particle transport in 3D Cartesian geometry (Sweep3D). The performance of the GPU simulations are reported with the simulations of vacuum boundary condition. The discussion of the relative advantages and disadvantages of the GPU implementation, the simulation on multi GPUs, the programming effort and code portability are also reported. The results show that the overall performance speedup of one NVIDIA Tesla M2050 GPU ranges from 2.56 compared with one Intel Xeon X5670 chip to 8.14 compared with one Intel Core Q6600 chip for no flux fixup. The simulation with flux fixup on one M2050 is 1.23 times faster than on one X5670.
GPU accelerated simulations of 3D deterministic particle transport using discrete ordinates method

Science.gov (United States)

Gong, Chunye; Liu, Jie; Chi, Lihua; Huang, Haowei; Fang, Jingyue; Gong, Zhenghu

2011-07-01

Graphics Processing Unit (GPU), originally developed for real-time, high-definition 3D graphics in computer games, now provides great faculty in solving scientific applications. The basis of particle transport simulation is the time-dependent, multi-group, inhomogeneous Boltzmann transport equation. The numerical solution to the Boltzmann equation involves the discrete ordinates ( Sn) method and the procedure of source iteration. In this paper, we present a GPU accelerated simulation of one energy group time-independent deterministic discrete ordinates particle transport in 3D Cartesian geometry (Sweep3D). The performance of the GPU simulations are reported with the simulations of vacuum boundary condition. The discussion of the relative advantages and disadvantages of the GPU implementation, the simulation on multi GPUs, the programming effort and code portability are also reported. The results show that the overall performance speedup of one NVIDIA Tesla M2050 GPU ranges from 2.56 compared with one Intel Xeon X5670 chip to 8.14 compared with one Intel Core Q6600 chip for no flux fixup. The simulation with flux fixup on one M2050 is 1.23 times faster than on one X5670.
A fluid-solid coupling simulation method for convection heat transfer coefficient considering the under-vehicle condition

Science.gov (United States)

Tian, C.; Weng, J.; Liu, Y.

2017-11-01

The convection heat transfer coefficient is one of the evaluation indexes of the brake disc performance. The method used in this paper to calculate the convection heat transfer coefficient is a fluid-solid coupling simulation method, because the calculation results through the empirical formula method have great differences. The model, including a brake disc, a car body, a bogie and flow field, was built, meshed and simulated in the software FLUENT. The calculation models were K-epsilon Standard model and Energy model. The working condition of the brake disc was considered. The coefficient of various parts can be obtained through the method in this paper. The simulation result shows that, under 160 km/h speed, the radiating ribs have the maximum convection heat transfer coefficient and the value is 129.6W/(m2·K), the average coefficient of the whole disc is 100.4W/(m2·K), the windward of ribs is positive-pressure area and the leeward of ribs is negative-pressure area, the maximum pressure is 2663.53Pa.
Natural tracer test simulation by stochastic particle tracking method

International Nuclear Information System (INIS)

Ackerer, P.; Mose, R.; Semra, K.

1990-01-01

Stochastic particle tracking methods are well adapted to 3D transport simulations where discretization requirements of other methods usually cannot be satisfied. They do need a very accurate approximation of the velocity field. The described code is based on the mixed hybrid finite element method (MHFEM) to calculated the piezometric and velocity field. The random-walk method is used to simulate mass transport. The main advantages of the MHFEM over FD or FE are the simultaneous calculation of pressure and velocity, which are considered as unknowns; the possibility of interpolating velocities everywhere; and the continuity of the normal component of the velocity vector from one element to another. For these reasons, the MHFEM is well adapted for particle tracking methods. After a general description of the numerical methods, the model is used to simulate the observations made during the Twin Lake Tracer Test in 1983. A good match is found between observed and simulated heads and concentrations. (Author) (12 refs., 4 figs.)
Zero-point energy conservation in classical trajectory simulations: Application to H2CO

Science.gov (United States)

Lee, Kin Long Kelvin; Quinn, Mitchell S.; Kolmann, Stephen J.; Kable, Scott H.; Jordan, Meredith J. T.

2018-05-01

A new approach for preventing zero-point energy (ZPE) violation in quasi-classical trajectory (QCT) simulations is presented and applied to H2CO "roaming" reactions. Zero-point energy may be problematic in roaming reactions because they occur at or near bond dissociation thresholds and these channels may be incorrectly open or closed depending on if, or how, ZPE has been treated. Here we run QCT simulations on a "ZPE-corrected" potential energy surface defined as the sum of the molecular potential energy surface (PES) and the global harmonic ZPE surface. Five different harmonic ZPE estimates are examined with four, on average, giving values within 4 kJ/mol—chemical accuracy—for H2CO. The local harmonic ZPE, at arbitrary molecular configurations, is subsequently defined in terms of "projected" Cartesian coordinates and a global ZPE "surface" is constructed using Shepard interpolation. This, combined with a second-order modified Shepard interpolated PES, V, allows us to construct a proof-of-concept ZPE-corrected PES for H2CO, Veff, at no additional computational cost to the PES itself. Both V and Veff are used to model product state distributions from the H + HCO → H2 + CO abstraction reaction, which are shown to reproduce the literature roaming product state distributions. Our ZPE-corrected PES allows all trajectories to be analysed, whereas, in previous simulations, a significant proportion was discarded because of ZPE violation. We find ZPE has little effect on product rotational distributions, validating previous QCT simulations. Running trajectories on V, however, shifts the product kinetic energy release to higher energy than on Veff and classical simulations of kinetic energy release should therefore be viewed with caution.
Simulation teaching method in Engineering Optics

Science.gov (United States)

Lu, Qieni; Wang, Yi; Li, Hongbin

2017-08-01

We here introduce a pedagogical method of theoretical simulation as one major means of the teaching process of "Engineering Optics" in course quality improvement action plan (Qc) in our school. Students, in groups of three to five, complete simulations of interference, diffraction, electromagnetism and polarization of light; each student is evaluated and scored in light of his performance in the interviews between the teacher and the student, and each student can opt to be interviewed many times until he is satisfied with his score and learning. After three years of Qc practice, the remarkable teaching and learning effect is obatined. Such theoretical simulation experiment is a very valuable teaching method worthwhile for physical optics which is highly theoretical and abstruse. This teaching methodology works well in training students as to how to ask questions and how to solve problems, which can also stimulate their interest in research learning and their initiative to develop their self-confidence and sense of innovation.
A multiple perspective modeling and simulation approach for renewable energy policy evaluation

Science.gov (United States)

Alyamani, Talal M.

Environmental issues and reliance on fossil fuel sources, including coal, oil, and natural gas, are the two most common energy issues that are currently faced by the United States (U.S.). Incorporation of renewable energy sources, a non-economical option in electricity generation compared to conventional sources that burn fossil fuels, single handedly promises a viable solution for both of these issues. Several energy policies have concordantly been suggested to reduce the financial burden of adopting renewable energy technologies and make such technologies competitive with conventional sources throughout the U.S. This study presents a modeling and analysis approach for comprehensive evaluation of renewable energy policies with respect to their benefits to various related stakeholders--customers, utilities, governmental and environmental agencies--where the debilitating impacts, advantages, and disadvantages of such policies can be assessed and quantified at the state level. In this work, a novel simulation framework is presented to help policymakers promptly assess and evaluate policies from different perspectives of its stakeholders. The proposed framework is composed of four modules: 1) a database that collates the economic, operational, and environmental data; 2) elucidation of policy, which devises the policy for the simulation model; 3) a preliminary analysis, which makes predictions for consumption, supply, and prices; and 4) a simulation model. After the validity of the proposed framework is demonstrated, a series of planned Florida and Texas renewable energy policies are implemented into the presented framework as case studies. Two solar and one energy efficiency programs are selected as part of the Florida case study. A utility rebate and federal tax credit programs are selected as part of the Texas case study. The results obtained from the simulation and conclusions drawn on the assessment of current energy policies are presented with respect to the
An Energy Efficiency Evaluation Method Based on Energy Baseline for Chemical Industry

Directory of Open Access Journals (Sweden)

Dong-mei Yao

2016-01-01

Full Text Available According to the requirements and structure of ISO 50001 energy management system, this study proposes an energy efficiency evaluation method based on energy baseline for chemical industry. Using this method, the energy plan implementation effect in the processes of chemical production can be evaluated quantitatively, and evidences for system fault diagnosis can be provided. This method establishes the energy baseline models which can meet the demand of the different kinds of production processes and gives the general solving method of each kind of model according to the production data. Then the energy plan implementation effect can be evaluated and also whether the system is running normally can be determined through the baseline model. Finally, this method is used on cracked gas compressor unit of ethylene plant in some petrochemical enterprise; it can be proven that this method is correct and practical.
A GPU-based large-scale Monte Carlo simulation method for systems with long-range interactions

Science.gov (United States)

Liang, Yihao; Xing, Xiangjun; Li, Yaohang

2017-06-01

In this work we present an efficient implementation of Canonical Monte Carlo simulation for Coulomb many body systems on graphics processing units (GPU). Our method takes advantage of the GPU Single Instruction, Multiple Data (SIMD) architectures, and adopts the sequential updating scheme of Metropolis algorithm. It makes no approximation in the computation of energy, and reaches a remarkable 440-fold speedup, compared with the serial implementation on CPU. We further use this method to simulate primitive model electrolytes, and measure very precisely all ion-ion pair correlation functions at high concentrations. From these data, we extract the renormalized Debye length, renormalized valences of constituent ions, and renormalized dielectric constants. These results demonstrate unequivocally physics beyond the classical Poisson-Boltzmann theory.
The Linked Neighbour List (LNL) method for fast off-lattice Monte Carlo simulations of fluids

Science.gov (United States)

Mazzeo, M. D.; Ricci, M.; Zannoni, C.

2010-03-01

We present a new algorithm, called linked neighbour list (LNL), useful to substantially speed up off-lattice Monte Carlo simulations of fluids by avoiding the computation of the molecular energy before every attempted move. We introduce a few variants of the LNL method targeted to minimise memory footprint or augment memory coherence and cache utilisation. Additionally, we present a few algorithms which drastically accelerate neighbour finding. We test our methods on the simulation of a dense off-lattice Gay-Berne fluid subjected to periodic boundary conditions observing a speedup factor of about 2.5 with respect to a well-coded implementation based on a conventional link-cell. We provide several implementation details of the different key data structures and algorithms used in this work.
A computational study of inviscid hypersonic flows using energy relaxation method

International Nuclear Information System (INIS)

Nagdewe, Suryakant; Kim, H. D.; Shevare, G. R.

2008-01-01

Reasonable analysis of hypersonic flows requires a thermodynamic non-equilibrium model to properly simulate strong shock waves or high pressure and temperature states in the flow field. The energy relaxation method (ERM) has been used to model such a non-equilibrium effect which is generally expressed as a hyperbolic system of equations with a stiff relaxation source term. Relaxation time that is multiplied with source terms is responsible for nonequilibrium in the system. In the present study, a numerical analysis has been carried out with varying values of relaxation time for several hypersonic flows with AUSM (advection upstream splitting method) as a numerical scheme. Vibration modes of thermodynamic nonequilibrium effects are considered. The results obtained showed that, as the relaxation time reduces to zero, the solution marches toward equilibrium, while it shows non-equilibrium effects, as the relaxation time increases. The present computations predicted the experiment results of hypersonic flows with good accuracy. The work carried out suggests that the present energy relaxation method can be robust for analysis of hypersonic flows
Design and simulation of a short, variable-energy 4 to 10 MV S-band linear accelerator waveguide.

Science.gov (United States)

Baillie, Devin; Fallone, B Gino; Steciw, Stephen

2017-06-01

To modify a previously designed, short, 10 MV linac waveguide, so that it can produce any energy from 4 to 10 MV. The modified waveguide is designed to be a drop-in replacement for the 6 MV waveguide used in the author's current linear accelerator-magnetic resonance imager (Linac-MR). Using our group's previously designed short 10 MV linac as a starting point, the port was moved to the fourth cavity, the shift to the first coupling cavity was removed and a tuning cylinder added to the first coupling cavity. Each cavity was retuned using finite element method (FEM) simulations to resonate at the desired frequency. FEM simulations were used to determine the RF field distributions for various tuning cylinder depths, and electron trajectories were computed using a particle-in-cell model to determine the required RF power level and tuning cylinder depth to produce electron energy distributions for 4, 6, 8, and 10 MV photon beams. Monte Carlo simulations were then used to compare the depth dose profiles with those produced by published electron beam characteristics for Varian linacs. For each desired photon energy, the electron beam energy was within 0.5% of the target mean energy, the depth of maximum dose was within 1.5 mm of that produced by the Varian linac, and the ratio of dose at 10 cm depth to 20 cm depth was within 1%. A new 27.5 cm linear accelerator waveguide design capable of producing any photon energy between 4 and 10 MV has been simulated, however coupling port design and the implications of increased electron beam current at 10 MV remain to be investigated. For the specific cases of 4, 6, and 10 MV, this linac produces depth dose profiles similar to those produced by published spectra for Varian linacs. © 2017 American Association of Physicists in Medicine.
High viscosity fluid simulation using particle-based method

KAUST Repository

Chang, Yuanzhang

2011-03-01

We present a new particle-based method for high viscosity fluid simulation. In the method, a new elastic stress term, which is derived from a modified form of the Hooke\\'s law, is included in the traditional Navier-Stokes equation to simulate the movements of the high viscosity fluids. Benefiting from the Lagrangian nature of Smoothed Particle Hydrodynamics method, large flow deformation can be well handled easily and naturally. In addition, in order to eliminate the particle deficiency problem near the boundary, ghost particles are employed to enforce the solid boundary condition. Compared with Finite Element Methods with complicated and time-consuming remeshing operations, our method is much more straightforward to implement. Moreover, our method doesn\\'t need to store and compare to an initial rest state. The experimental results show that the proposed method is effective and efficient to handle the movements of highly viscous flows, and a large variety of different kinds of fluid behaviors can be well simulated by adjusting just one parameter. © 2011 IEEE.
Exploring the Environment/Energy Pareto Optimal Front of an Office Room Using Computational Fluid Dynamics-Based Interactive Optimization Method

Directory of Open Access Journals (Sweden)

Kangji Li

2017-02-01

Full Text Available This paper is concerned with the development of a high-resolution and control-friendly optimization framework in enclosed environments that helps improve thermal comfort, indoor air quality (IAQ, and energy costs of heating, ventilation and air conditioning (HVAC system simultaneously. A computational fluid dynamics (CFD-based optimization method which couples algorithms implemented in Matlab with CFD simulation is proposed. The key part of this method is a data interactive mechanism which efficiently passes parameters between CFD simulations and optimization functions. A two-person office room is modeled for the numerical optimization. The multi-objective evolutionary algorithm—non-dominated-and-crowding Sorting Genetic Algorithm II (NSGA-II—is realized to explore the environment/energy Pareto front of the enclosed space. Performance analysis will demonstrate the effectiveness of the presented optimization method.
A feasibility study of projection-based energy weighting based on a photon-counting detector in contrast-enhanced digital subtraction mammography: a simulation study

International Nuclear Information System (INIS)

Choi, Sunghoon; Lee, Seungwan; Choi, Yuna; Kim, Heejoung

2014-01-01

Contrast media, such as iodine and gadolinium, are generally used in digital subtraction mammography to enhance the contrast between target and background materials. In digital subtraction mammography, where one image (with contrast medium) is subtracted from another (anatomical background) to facilitate visualization of the tumor structure, tumors can be more easily distinguished after the injection of a contrast medium. In order to have more an effective method to increase the contrast-to-noise ratio (CNR), we applied a projection-based energy-weighting method. The purpose of this study is to demonstrate the feasibility of using the projection-based energy-weighting method in digital subtraction mammography. Unlike some other previous studies, we applied the projection-based energy-weighting method to more practical mammography conditions by using the Monte Carlo method to simulate four different iodine solutions embedded in a breast phantom comprised of 50% adipose and 50% glandular tissues. We also considered an optimal tube voltage and anode/filter combination in digital iodine contrast media mammography in order to maximize the figure-of-merit (FOM). The simulated source energy was from 20 to 45 keV to prevent electronic noise and include the k-edge energy of iodine (33.2 keV). The results showed that the projection-based energy-weighting improved the CNR by factors of 1.05 - 1.86 compared to the conventionally integrated images. Consequently, the CNR of digital subtraction mammography images can be improved by using projection-based energy-weighting with photon-counting detectors.
A feasibility study of projection-based energy weighting based on a photon-counting detector in contrast-enhanced digital subtraction mammography: a simulation study

Energy Technology Data Exchange (ETDEWEB)

Choi, Sunghoon; Lee, Seungwan; Choi, Yuna; Kim, Heejoung [Yonsei University, Wonju (Korea, Republic of)

2014-06-15

Contrast media, such as iodine and gadolinium, are generally used in digital subtraction mammography to enhance the contrast between target and background materials. In digital subtraction mammography, where one image (with contrast medium) is subtracted from another (anatomical background) to facilitate visualization of the tumor structure, tumors can be more easily distinguished after the injection of a contrast medium. In order to have more an effective method to increase the contrast-to-noise ratio (CNR), we applied a projection-based energy-weighting method. The purpose of this study is to demonstrate the feasibility of using the projection-based energy-weighting method in digital subtraction mammography. Unlike some other previous studies, we applied the projection-based energy-weighting method to more practical mammography conditions by using the Monte Carlo method to simulate four different iodine solutions embedded in a breast phantom comprised of 50% adipose and 50% glandular tissues. We also considered an optimal tube voltage and anode/filter combination in digital iodine contrast media mammography in order to maximize the figure-of-merit (FOM). The simulated source energy was from 20 to 45 keV to prevent electronic noise and include the k-edge energy of iodine (33.2 keV). The results showed that the projection-based energy-weighting improved the CNR by factors of 1.05 - 1.86 compared to the conventionally integrated images. Consequently, the CNR of digital subtraction mammography images can be improved by using projection-based energy-weighting with photon-counting detectors.

Monte carlo simulation of penetration range distribution of ion beam with low energy implanted in plant seeds

International Nuclear Information System (INIS)

Huang Xuchu; Hou Juan; Liu Xiaoyong

2009-01-01

The depth and density distribution of V + ion beam implanted into peanut seed is simulated by the Monte Carlo method. The action of ions implanted in plant seeds is studied by the classical collision theory of two objects, the electronic energy loss is calculated by Lindhard-Scharff formulation. The result indicates that the depth of 200keV V + implanted into peanut seed is 5.57μm, which agrees with experimental results, and the model is appropriate to describe this interaction. This paper provides a computational method for the depth and density distribution of ions with low energy implanted in plant seeds. (authors)
Simulation of tunneling construction methods of the Cisumdawu toll road

Science.gov (United States)

Abduh, Muhamad; Sukardi, Sapto Nugroho; Ola, Muhammad Rusdian La; Ariesty, Anita; Wirahadikusumah, Reini D.

2017-11-01

Simulation can be used as a tool for planning and analysis of a construction method. Using simulation technique, a contractor could design optimally resources associated with a construction method and compare to other methods based on several criteria, such as productivity, waste, and cost. This paper discusses the use of simulation using Norwegian Method of Tunneling (NMT) for a 472-meter tunneling work in the Cisumdawu Toll Road project. Primary and secondary data were collected to provide useful information for simulation as well as problems that may be faced by the contractor. The method was modelled using the CYCLONE and then simulated using the WebCYCLONE. The simulation could show the duration of the project from the duration model of each work tasks which based on literature review, machine productivity, and several assumptions. The results of simulation could also show the total cost of the project that was modeled based on journal construction & building unit cost and online websites of local and international suppliers. The analysis of the advantages and disadvantages of the method was conducted based on its, wastes, and cost. The simulation concluded the total cost of this operation is about Rp. 900,437,004,599 and the total duration of the tunneling operation is 653 days. The results of the simulation will be used for a recommendation to the contractor before the implementation of the already selected tunneling operation.
Energy Simulation of a Holographic PVT Concentrating System for Building Integration Applications

Directory of Open Access Journals (Sweden)

Julia Marín-Sáez

2016-07-01

Full Text Available A building integrated holographic concentrating photovoltaic-thermal system has been optically and energetically simulated. The system has been designed to be superimposed into a solar shading louvre; in this way the concentrating unit takes profit of the solar altitude tracking, which the shading blinds already have, to increase system performance. A dynamic energy simulation has been conducted in two different locations—Sde Boker (Israel and Avignon (France—both with adequate annual irradiances for solar applications, but with different weather and energy demand characteristics. The simulation engine utilized has been TRNSYS, coupled with MATLAB (where the ray-tracing algorithm to simulate the holographic optical performance has been implemented. The concentrator achieves annual mean optical efficiencies of 30.3% for Sde Boker and 43.0% for the case of Avignon. Regarding the energy production, in both locations the thermal energy produced meets almost 100% of the domestic hot water demand as this has been considered a priority in the system control. On the other hand, the space heating demands are covered by a percentage ranging from 15% (Avignon to 20% (Sde Boker. Finally, the electricity produced in both places covers 7.4% of the electrical demand profile for Sde Boker and 9.1% for Avignon.
Efficient free energy calculations by combining two complementary tempering sampling methods.

Science.gov (United States)

Xie, Liangxu; Shen, Lin; Chen, Zhe-Ning; Yang, Mingjun

2017-01-14

Although energy barriers can be efficiently crossed in the reaction coordinate (RC) guided sampling, this type of method suffers from identification of the correct RCs or requirements of high dimensionality of the defined RCs for a given system. If only the approximate RCs with significant barriers are used in the simulations, hidden energy barriers with small to medium height would exist in other degrees of freedom (DOFs) relevant to the target process and consequently cause the problem of insufficient sampling. To address the sampling in this so-called hidden barrier situation, here we propose an effective approach to combine temperature accelerated molecular dynamics (TAMD), an efficient RC-guided sampling method, with the integrated tempering sampling (ITS), a generalized ensemble sampling method. In this combined ITS-TAMD method, the sampling along the major RCs with high energy barriers is guided by TAMD and the sampling of the rest of the DOFs with lower but not negligible barriers is enhanced by ITS. The performance of ITS-TAMD to three systems in the processes with hidden barriers has been examined. In comparison to the standalone TAMD or ITS approach, the present hybrid method shows three main improvements. (1) Sampling efficiency can be improved at least five times even if in the presence of hidden energy barriers. (2) The canonical distribution can be more accurately recovered, from which the thermodynamic properties along other collective variables can be computed correctly. (3) The robustness of the selection of major RCs suggests that the dimensionality of necessary RCs can be reduced. Our work shows more potential applications of the ITS-TAMD method as the efficient and powerful tool for the investigation of a broad range of interesting cases.
Simulation Study of the Energy Performance of Different Space Heating Methods in Plus-energy Housing

DEFF Research Database (Denmark)

Schøtt, Jacob; Andersen, Mads E.; Kazanci, Ongun Berk

2016-01-01

Due to a shortage of energy resources, the focus on indoor environment and energy use in buildings is increasing which sets higher standards for the performance of HVAC systems in buildings. The variety of available heating systems for both residential buildings and office buildings is therefore...... cases the heat source was a natural gas fired condensing boiler, and for the floor heating cases also an air-to-water heat pump was used to compare two heat sources. The systems were also compared in terms of auxiliary energy use for pumps and fans. The results show that the investigated floor heating...... from the low temperature heating potential since an increased floor covering requires higher average water temperatures in the floor loops and decreases the COP of the heat pump. The water-based heating systems required significantly less auxiliary energy input compared to the air-based heating system...
Simulation of bubble motion under gravity by lattice Boltzmann method

International Nuclear Information System (INIS)

Takada, Naoki; Misawa, Masaki; Tomiyama, Akio; Hosokawa, Shigeo

2001-01-01

We describe the numerical simulation results of bubble motion under gravity by the lattice Boltzmann method (LBM), which assumes that a fluid consists of mesoscopic fluid particles repeating collision and translation and a multiphase interface is reproduced in a self-organizing way by repulsive interaction between different kinds of particles. The purposes in this study are to examine the applicability of LBM to the numerical analysis of bubble motions, and to develop a three-dimensional version of the binary fluid model that introduces a free energy function. We included the buoyancy terms due to the density difference in the lattice Boltzmann equations, and simulated single-and two-bubble motions, setting flow conditions according to the Eoetvoes and Morton numbers. The two-dimensional results by LBM agree with those by the Volume of Fluid method based on the Navier-Stokes equations. The three-dimensional model possesses the surface tension satisfying the Laplace's law, and reproduces the motion of single bubble and the two-bubble interaction of their approach and coalescence in circular tube. There results prove that the buoyancy terms and the 3D model proposed here are suitable, and that LBM is useful for the numerical analysis of bubble motion under gravity. (author)
Explicit dynamics for numerical simulation of crack propagation by the extended finite element method; Dynamique explicite pour la simulation numerique de propagation de fissure par la methode des elements finis etendus

Energy Technology Data Exchange (ETDEWEB)

Menouillard, T

2007-09-15

Computerized simulation is nowadays an integrating part of design and validation processes of mechanical structures. Simulation tools are more and more performing allowing a very acute description of the phenomena. Moreover, these tools are not limited to linear mechanics but are developed to describe more difficult behaviours as for instance structures damage which interests the safety domain. A dynamic or static load can thus lead to a damage, a crack and then a rupture of the structure. The fast dynamics allows to simulate 'fast' phenomena such as explosions, shocks and impacts on structure. The application domain is various. It concerns for instance the study of the lifetime and the accidents scenario of the nuclear reactor vessel. It is then very interesting, for fast dynamics codes, to be able to anticipate in a robust and stable way such phenomena: the assessment of damage in the structure and the simulation of crack propagation form an essential stake. The extended finite element method has the advantage to break away from mesh generation and from fields projection during the crack propagation. Effectively, crack is described kinematically by an appropriate strategy of enrichment of supplementary freedom degrees. Difficulties connecting the spatial discretization of this method with the temporal discretization of an explicit calculation scheme has then been revealed; these difficulties are the diagonal writing of the mass matrix and the associated stability time step. Here are presented two methods of mass matrix diagonalization based on the kinetic energy conservation, and studies of critical time steps for various enriched finite elements. The interest revealed here is that the time step is not more penalizing than those of the standard finite elements problem. Comparisons with numerical simulations on another code allow to validate the theoretical works. A crack propagation test in mixed mode has been exploited in order to verify the simulation
The importance of the PKA-energy spectrum for radiation damage simulation

International Nuclear Information System (INIS)

Dierckx, R.

1987-01-01

Primary damage phenomena as a function of the PKA-energy are simulated with the MARLOWE code. The PKA's studied have energies up to 2 MeV. The displacement cascades are divided into subcascades, the characteristics of which are determined. (orig.)
Computer simulation program for medium-energy ion scattering and Rutherford backscattering spectrometry

Energy Technology Data Exchange (ETDEWEB)

Nishimura, Tomoaki, E-mail: t-nishi@hosei.ac.jp

2016-03-15

A computer simulation program for ion scattering and its graphical user interface (MEISwin) has been developed. Using this program, researchers have analyzed medium-energy ion scattering and Rutherford backscattering spectrometry at Ritsumeikan University since 1998, and at Rutgers University since 2007. The main features of the program are as follows: (1) stopping power can be chosen from five datasets spanning several decades (from 1977 to 2011), (2) straggling can be chosen from two datasets, (3) spectral shape can be selected as Gaussian or exponentially modified Gaussian, (4) scattering cross sections can be selected as Coulomb or screened, (5) simulations adopt the resonant elastic scattering cross section of {sup 16}O({sup 4}He, {sup 4}He){sup 16}O, (6) pileup simulation for RBS spectra is supported, (7) natural and specific isotope abundances are supported, and (8) the charge fraction can be chosen from three patterns (fixed, energy-dependent, and ion fraction with charge-exchange parameters for medium-energy ion scattering). This study demonstrates and discusses the simulations and their results.
Method of duplicating film using the CR system. Evaluation of detectability in a simulated nodule

International Nuclear Information System (INIS)

Fukuyama, Atsushi; Ando, Satoshi; Maeda, Kayoko; Ida, Kazushi; Suzuki, Tomoaki; Fukuyama, Kouichi; Hasegawa, Takeo

2005-01-01

Since film processors used for screen-film systems have been decreasing recently, it is becoming difficult to develop duplicating film (Dup film) used conventionally. The purpose of this study was to evaluate the usefulness of the method of duplicating film using a computed radiography (CR) system. The process of duplicating film using CR is to eliminate energy accumulated on the imaging plate (IP) using white light, to accumulate energy on the whole surface, and to place the original film in piles. After an exposure of white light, duplicated films can be obtained by CR system. In order to evaluate the reproducibiliy of our system, duplicated films were read by experienced observers and receiver operating characteristic (ROC) analysis was carried out. Observers read 50 images with a simulated nodule and 50 images without a simulated nodule. The average Az values were 0.94 for the original films, 0.91 for films duplicated using Dup film, and 0.90 for films duplicated using the CR system. When the two-tailed paired-T test was performed for each result, there were no statistically significant differences at p<0.05. The detectability of a simulated nodule for films duplicated using the CR system did not differ from the detectability of films duplicated using Dup film. This method may be a reasonable substitute for the conventional duplication system. (author)
Computational modeling of pitching cylinder-type ocean wave energy converters using 3D MPI-parallel simulations

Science.gov (United States)

Freniere, Cole; Pathak, Ashish; Raessi, Mehdi

2016-11-01

Ocean Wave Energy Converters (WECs) are devices that convert energy from ocean waves into electricity. To aid in the design of WECs, an advanced computational framework has been developed which has advantages over conventional methods. The computational framework simulates the performance of WECs in a virtual wave tank by solving the full Navier-Stokes equations in 3D, capturing the fluid-structure interaction, nonlinear and viscous effects. In this work, we present simulations of the performance of pitching cylinder-type WECs and compare against experimental data. WECs are simulated at both model and full scales. The results are used to determine the role of the Keulegan-Carpenter (KC) number. The KC number is representative of viscous drag behavior on a bluff body in an oscillating flow, and is considered an important indicator of the dynamics of a WEC. Studying the effects of the KC number is important for determining the validity of the Froude scaling and the inviscid potential flow theory, which are heavily relied on in the conventional approaches to modeling WECs. Support from the National Science Foundation is gratefully acknowledged.
A Building Energy Efficiency Optimization Method by Evaluating the Effective Thermal Zones Occupancy

Directory of Open Access Journals (Sweden)

Franco Cotana

2012-12-01

Full Text Available Building energy efficiency is strongly linked to the operations and control systems, together with the integrated performance of passive and active systems. In new high quality buildings in particular, where these two latter aspects have been already implemented at the design stage, users’ perspective, obtained through post-occupancy assessment, has to be considered to reduce whole energy requirement during service life. This research presents an innovative and low-cost methodology to reduce buildings’ energy requirements through post-occupancy assessment and optimization of energy operations using effective users’ attitudes and requirements as feedback. As a meaningful example, the proposed method is applied to a multipurpose building located in New York City, NY, USA, where real occupancy conditions are assessed. The effectiveness of the method is tested through dynamic simulations using a numerical model of the case study, calibrated through real monitoring data collected on the building. Results show that, for the chosen case study, the method provides optimized building energy operations which allow a reduction of primary energy requirements for HVAC, lighting, room-electricity, and auxiliary supply by about 21%. This paper shows that the proposed strategy represents an effective way to reduce buildings’ energy waste, in particular in those complex and high-efficiency buildings that are not performing as well as expected during the concept-design-commissioning stage, in particular due to the lack of feedback after the building handover.
Factorization method for simulating QCD at finite density

International Nuclear Information System (INIS)

Nishimura, Jun

2003-01-01

We propose a new method for simulating QCD at finite density. The method is based on a general factorization property of distribution functions of observables, and it is therefore applicable to any system with a complex action. The so-called overlap problem is completely eliminated by the use of constrained simulations. We test this method in a Random Matrix Theory for finite density QCD, where we are able to reproduce the exact results for the quark number density. (author)
The comparison of the energy performance of hotel buildings using PROMETHEE decision-making method

Directory of Open Access Journals (Sweden)

Vujosevic Milica L.

2016-01-01

Full Text Available Annual energy performance of the atrium type hotel buildings in Belgrade climate conditions are analysed in this paper. The objective is to examine the impact of the atrium on the hotel building’s energy needs for space heating and cooling, thus establishing the best design among four proposed alternatives of the hotels with atrium. The energy performance results are obtained using EnergyPlus simulation engine, taking into account Belgrade climate data and thermal comfort parameters. The selected results are compared and the hotels are ranked according to certain criteria. Decision-making process that resulted in the ranking of the proposed alternatives is conducted using PROMETHEE method and Borda model. The methodological approach in this research includes the creation of a hypothetical model of an atrium type hotel building, numerical simulation of energy performances of four design alternatives of the hotel building with an atrium, comparative analysis of the obtained results and ranking of the proposed alternatives from the building’s energy performance perspective. The main task of the analysis is to examine the influence of the atrium, with both its shape and position, on the energy performance of the hotel building. Based on the results of the research it can be to determine the most energy efficient model of the hotel building with atrium for Belgrade climate condition areas. [Projekat Ministarstva nauke Republike Srbije: Spatial, Environmental, Energy and Social aspects of the Developing Settlements and Climate Change - Mutual Impacts
Open-Source Integrated Design-Analysis Environment For Nuclear Energy Advanced Modeling & Simulation Final Scientific/Technical Report

Energy Technology Data Exchange (ETDEWEB)

O' Leary, Patrick [Kitware, Inc., Clifton Park, NY (United States)

2017-01-30

The framework created through the Open-Source Integrated Design-Analysis Environment (IDAE) for Nuclear Energy Advanced Modeling & Simulation grant has simplify and democratize advanced modeling and simulation in the nuclear energy industry that works on a range of nuclear engineering applications. It leverages millions of investment dollars from the Department of Energy's Office of Nuclear Energy for modeling and simulation of light water reactors and the Office of Nuclear Energy's research and development. The IDEA framework enhanced Kitware’s Computational Model Builder (CMB) while leveraging existing open-source toolkits and creating a graphical end-to-end umbrella guiding end-users and developers through the nuclear energy advanced modeling and simulation lifecycle. In addition, the work deliver strategic advancements in meshing and visualization for ensembles.
Spectral Methods in Numerical Plasma Simulation

DEFF Research Database (Denmark)

Coutsias, E.A.; Hansen, F.R.; Huld, T.

1989-01-01

An introduction is given to the use of spectral methods in numerical plasma simulation. As examples of the use of spectral methods, solutions to the two-dimensional Euler equations in both a simple, doubly periodic region, and on an annulus will be shown. In the first case, the solution is expanded...
SimProp: a simulation code for ultra high energy cosmic ray propagation

International Nuclear Information System (INIS)

Aloisio, R.; Grillo, A.F.; Boncioli, D.; Petrera, S.; Salamida, F.

2012-01-01

A new Monte Carlo simulation code for the propagation of Ultra High Energy Cosmic Rays is presented. The results of this simulation scheme are tested by comparison with results of another Monte Carlo computation as well as with the results obtained by directly solving the kinetic equation for the propagation of Ultra High Energy Cosmic Rays. A short comparison with the latest flux published by the Pierre Auger collaboration is also presented
Energy forecasts, perspectives and methods

Energy Technology Data Exchange (ETDEWEB)

Svensson, J E; Mogren, A

1984-01-01

The authors have analyzed different methods for long term energy prognoses, in particular energy consumption forecasts. Energy supply and price prognoses are also treated, but in a less detailed manner. After defining and discussing the various methods/models used in forecasts, a generalized discussion of the influence on the prognoses from the perspectives (background factors, world view, norms, ideology) of the prognosis makers is given. Some basic formal demands that should be asked from any rational forecast are formulated and discussed. The authors conclude that different forecasting methodologies are supplementing each other. There is no best method, forecasts should be accepted as views of the future from differing perspectives. The primary prognostic problem is to show the possible futures, selecting the wanted future is a question of political process.
Acquiring molecular interference functions of X-ray coherent scattering for breast tissues by combination of simulation and experimental methods

International Nuclear Information System (INIS)

Chaparian, A.; Oghabian, M. A.; Changizi, V.

2009-01-01

Recently, it has been indicated that X-ray coherent scatter from biological tissues can be used to access signature of tissue. Some scientists are interested in studying this effect to get early detection of breast cancer. Since experimental methods for optimization are time consuming and expensive, some scientists suggest using simulation. Monte Carlo codes are the best option for radiation simulation: however, one permanent defect with Monte Carlo codes has been the lack of a sufficient physical model for coherent (Rayleigh) scattering, including molecular interference effects. Materials and Methods: It was decided to obtain molecular interference functions of coherent X-ray scattering for normal breast tissues by combination of modeling and experimental methods. A Monte Carlo simulation program was written to simulate the angular distribution of scattered photons for the normal breast tissue samples. Moreover, experimental diffraction patterns of these tissues were measured by means of energy dispersive X-ray diffraction method. The simulation and experimental data were used to obtain a tabulation of molecular interference functions for breast tissues. Results: With this study a tabulation of molecular interference functions for normal breast tissues Was prepared to facilitate the simulation diffraction patterns of the tissues without any experimental. Conclusion: The method may lead to design new systems for early detection of breast cancer.
Extracting Aggregation Free Energies of Mixed Clusters from Simulations of Small Systems: Application to Ionic Surfactant Micelles.

Science.gov (United States)

Zhang, X; Patel, L A; Beckwith, O; Schneider, R; Weeden, C J; Kindt, J T

2017-11-14

Micelle cluster distributions from molecular dynamics simulations of a solvent-free coarse-grained model of sodium octyl sulfate (SOS) were analyzed using an improved method to extract equilibrium association constants from small-system simulations containing one or two micelle clusters at equilibrium with free surfactants and counterions. The statistical-thermodynamic and mathematical foundations of this partition-enabled analysis of cluster histograms (PEACH) approach are presented. A dramatic reduction in computational time for analysis was achieved through a strategy similar to the selector variable method to circumvent the need for exhaustive enumeration of the possible partitions of surfactants and counterions into clusters. Using statistics from a set of small-system (up to 60 SOS molecules) simulations as input, equilibrium association constants for micelle clusters were obtained as a function of both number of surfactants and number of associated counterions through a global fitting procedure. The resulting free energies were able to accurately predict micelle size and charge distributions in a large (560 molecule) system. The evolution of micelle size and charge with SOS concentration as predicted by the PEACH-derived free energies and by a phenomenological four-parameter model fit, along with the sensitivity of these predictions to variations in cluster definitions, are analyzed and discussed.

Rise time of proton cut-off energy in 2D and 3D PIC simulations

Science.gov (United States)

Babaei, J.; Gizzi, L. A.; Londrillo, P.; Mirzanejad, S.; Rovelli, T.; Sinigardi, S.; Turchetti, G.

2017-04-01

The Target Normal Sheath Acceleration regime for proton acceleration by laser pulses is experimentally consolidated and fairly well understood. However, uncertainties remain in the analysis of particle-in-cell simulation results. The energy spectrum is exponential with a cut-off, but the maximum energy depends on the simulation time, following different laws in two and three dimensional (2D, 3D) PIC simulations so that the determination of an asymptotic value has some arbitrariness. We propose two empirical laws for the rise time of the cut-off energy in 2D and 3D PIC simulations, suggested by a model in which the proton acceleration is due to a surface charge distribution on the target rear side. The kinetic energy of the protons that we obtain follows two distinct laws, which appear to be nicely satisfied by PIC simulations, for a model target given by a uniform foil plus a contaminant layer that is hydrogen-rich. The laws depend on two parameters: the scaling time, at which the energy starts to rise, and the asymptotic cut-off energy. The values of the cut-off energy, obtained by fitting 2D and 3D simulations for the same target and laser pulse configuration, are comparable. This suggests that parametric scans can be performed with 2D simulations since 3D ones are computationally very expensive, delegating their role only to a correspondence check. In this paper, the simulations are carried out with the PIC code ALaDyn by changing the target thickness L and the incidence angle α, with a fixed a0 = 3. A monotonic dependence, on L for normal incidence and on α for fixed L, is found, as in the experimental results for high temporal contrast pulses.
A method for state of energy estimation of lithium-ion batteries based on neural network model

International Nuclear Information System (INIS)

Dong, Guangzhong; Zhang, Xu; Zhang, Chenbin; Chen, Zonghai

2015-01-01

The state-of-energy is an important evaluation index for energy optimization and management of power battery systems in electric vehicles. Unlike the state-of-charge which represents the residual energy of the battery in traditional applications, state-of-energy is integral result of battery power, which is the product of current and terminal voltage. On the other hand, like state-of-charge, the state-of-energy has an effect on terminal voltage. Therefore, it is hard to solve the nonlinear problems between state-of-energy and terminal voltage, which will complicate the estimation of a battery's state-of-energy. To address this issue, a method based on wavelet-neural-network-based battery model and particle filter estimator is presented for the state-of-energy estimation. The wavelet-neural-network based battery model is used to simulate the entire dynamic electrical characteristics of batteries. The temperature and discharge rate are also taken into account to improve model accuracy. Besides, in order to suppress the measurement noises of current and voltage, a particle filter estimator is applied to estimate cell state-of-energy. Experimental results on LiFePO_4 batteries indicate that the wavelet-neural-network based battery model simulates battery dynamics robustly with high accuracy and the estimation value based on the particle filter estimator converges to the real state-of-energy within an error of ±4%. - Highlights: • State-of-charge is replaced by state-of-energy to determine cells residual energy. • The battery state-space model is established based on a neural network. • Temperature and current influence are considered to improve the model accuracy. • The particle filter is used for state-of-energy estimation to improve accuracy. • The robustness of new method is validated under dynamic experimental conditions.
Electrical appliance energy consumption control methods and electrical energy consumption systems

Science.gov (United States)

Donnelly, Matthew K [Kennewick, WA; Chassin, David P [Pasco, WA; Dagle, Jeffery E [Richland, WA; Kintner-Meyer, Michael [Richland, WA; Winiarski, David W [Kennewick, WA; Pratt, Robert G [Kennewick, WA; Boberly-Bartis, Anne Marie [Alexandria, VA

2006-03-07

Electrical appliance energy consumption control methods and electrical energy consumption systems are described. In one aspect, an electrical appliance energy consumption control method includes providing an electrical appliance coupled with a power distribution system, receiving electrical energy within the appliance from the power distribution system, consuming the received electrical energy using a plurality of loads of the appliance, monitoring electrical energy of the power distribution system, and adjusting an amount of consumption of the received electrical energy via one of the loads of the appliance from an initial level of consumption to an other level of consumption different than the initial level of consumption responsive to the monitoring.
Electrical appliance energy consumption control methods and electrical energy consumption systems

Science.gov (United States)

Donnelly, Matthew K [Kennewick, WA; Chassin, David P [Pasco, WA; Dagle, Jeffery E [Richland, WA; Kintner-Meyer, Michael [Richland, WA; Winiarski, David W [Kennewick, WA; Pratt, Robert G [Kennewick, WA; Boberly-Bartis, Anne Marie [Alexandria, VA

2008-09-02

Electrical appliance energy consumption control methods and electrical energy consumption systems are described. In one aspect, an electrical appliance energy consumption control method includes providing an electrical appliance coupled with a power distribution system, receiving electrical energy within the appliance from the power distribution system, consuming the received electrical energy using a plurality of loads of the appliance, monitoring electrical energy of the power distribution system, and adjusting an amount of consumption of the received electrical energy via one of the loads of the appliance from an initial level of consumption to an other level of consumption different than the initial level of consumption responsive to the monitoring.
On lumped models for thermodynamic properties of simulated annealing problems

International Nuclear Information System (INIS)

Andresen, B.; Pedersen, J.M.; Salamon, P.; Hoffmann, K.H.; Mosegaard, K.; Nulton, J.

1987-01-01

The paper describes a new method for the estimation of thermodynamic properties for simulated annealing problems using data obtained during a simulated annealing run. The method works by estimating energy-to-energy transition probabilities and is well adapted to simulations such as simulated annealing, in which the system is never in equilibrium. (orig.)
Methods and models for accelerating dynamic simulation of fluid power circuits

Energy Technology Data Exchange (ETDEWEB)

Aaman, R.

2011-07-01

The objective of this dissertation is to improve the dynamic simulation of fluid power circuits. A fluid power circuit is a typical way to implement power transmission in mobile working machines, e.g. cranes, excavators etc. Dynamic simulation is an essential tool in developing controllability and energy-efficient solutions for mobile machines. Efficient dynamic simulation is the basic requirement for the real-time simulation. In the real-time simulation of fluid power circuits there exist numerical problems due to the software and methods used for modelling and integration. A simulation model of a fluid power circuit is typically created using differential and algebraic equations. Efficient numerical methods are required since differential equations must be solved in real time. Unfortunately, simulation software packages offer only a limited selection of numerical solvers. Numerical problems cause noise to the results, which in many cases leads the simulation run to fail. Mathematically the fluid power circuit models are stiff systems of ordinary differential equations. Numerical solution of the stiff systems can be improved by two alternative approaches. The first is to develop numerical solvers suitable for solving stiff systems. The second is to decrease the model stiffness itself by introducing models and algorithms that either decrease the highest eigenvalues or neglect them by introducing steady-state solutions of the stiff parts of the models. The thesis proposes novel methods using the latter approach. The study aims to develop practical methods usable in dynamic simulation of fluid power circuits using explicit fixed-step integration algorithms. In this thesis, two mechanisms which make the system stiff are studied. These are the pressure drop approaching zero in the turbulent orifice model and the volume approaching zero in the equation of pressure build-up. These are the critical areas to which alternative methods for modelling and numerical simulation
Correlated volume-energy fluctuations of phospholipid membranes: A simulation study

DEFF Research Database (Denmark)

Pedersen, Ulf. R.; Peters, Günther H.J.; Schröder, Thomas B.

2010-01-01

This paper reports all-atom computer simulations of five phospholipid membranes (DMPC, DPPC, DMPG, DMPS, and DMPSH) with focus on the thermal equilibrium fluctuations of volume, energy, area, thickness, and chain order. At constant temperature and pressure, volume and energy exhibit strong...... membranes, showing a similar picture. The cause of the observed strong correlations is identified by splitting volume and energy into contributions from tails, heads, and water, and showing that the slow volume−energy fluctuations derive from van der Waals interactions of the tail region; they are thus...
Large Eddy Simulation of Turbulent Flows in Wind Energy

DEFF Research Database (Denmark)

Chivaee, Hamid Sarlak

This research is devoted to the Large Eddy Simulation (LES), and to lesser extent, wind tunnel measurements of turbulent flows in wind energy. It starts with an introduction to the LES technique associated with the solution of the incompressible Navier-Stokes equations, discretized using a finite......, should the mesh resolution, numerical discretization scheme, time averaging period, and domain size be chosen wisely. A thorough investigation of the wind turbine wake interactions is also conducted and the simulations are validated against available experimental data from external sources. The effect...... Reynolds numbers, and thereafter, the fully-developed infinite wind farm boundary later simulations are performed. Sources of inaccuracy in the simulations are investigated and it is found that high Reynolds number flows are more sensitive to the choice of the SGS model than their low Reynolds number...
An Efficient Simulation Method for Rare Events

KAUST Repository

Rached, Nadhir B.

2015-01-07

Estimating the probability that a sum of random variables (RVs) exceeds a given threshold is a well-known challenging problem. Closed-form expressions for the sum distribution do not generally exist, which has led to an increasing interest in simulation approaches. A crude Monte Carlo (MC) simulation is the standard technique for the estimation of this type of probability. However, this approach is computationally expensive, especially when dealing with rare events. Variance reduction techniques are alternative approaches that can improve the computational efficiency of naive MC simulations. We propose an Importance Sampling (IS) simulation technique based on the well-known hazard rate twisting approach, that presents the advantage of being asymptotically optimal for any arbitrary RVs. The wide scope of applicability of the proposed method is mainly due to our particular way of selecting the twisting parameter. It is worth observing that this interesting feature is rarely satisfied by variance reduction algorithms whose performances were only proven under some restrictive assumptions. It comes along with a good efficiency, illustrated by some selected simulation results comparing the performance of our method with that of an algorithm based on a conditional MC technique.
An Efficient Simulation Method for Rare Events

KAUST Repository

Rached, Nadhir B.; Benkhelifa, Fatma; Kammoun, Abla; Alouini, Mohamed-Slim; Tempone, Raul

2015-01-01

Estimating the probability that a sum of random variables (RVs) exceeds a given threshold is a well-known challenging problem. Closed-form expressions for the sum distribution do not generally exist, which has led to an increasing interest in simulation approaches. A crude Monte Carlo (MC) simulation is the standard technique for the estimation of this type of probability. However, this approach is computationally expensive, especially when dealing with rare events. Variance reduction techniques are alternative approaches that can improve the computational efficiency of naive MC simulations. We propose an Importance Sampling (IS) simulation technique based on the well-known hazard rate twisting approach, that presents the advantage of being asymptotically optimal for any arbitrary RVs. The wide scope of applicability of the proposed method is mainly due to our particular way of selecting the twisting parameter. It is worth observing that this interesting feature is rarely satisfied by variance reduction algorithms whose performances were only proven under some restrictive assumptions. It comes along with a good efficiency, illustrated by some selected simulation results comparing the performance of our method with that of an algorithm based on a conditional MC technique.
Simulating antler growth and energy, nitrogen, calcium and phosphorus metabolism in caribou

Directory of Open Access Journals (Sweden)

Ron Moen

1998-03-01

Full Text Available We added antler growth and mineral metabolism modules to a previously developed energetics model for ruminants to simulate energy and mineral balance of male and female caribou throughout an annual cycle. Body watet, fat, protein, and ash are monitored on a daily time step, and energy costs associated with reproduction and body mass changes are simulated. In order to simulate antler growth, we had to predict calcium and phosphorus metabolism as it is affected by antler growth, gestation, and lactation. We used data on dietary digestibility, protein, calcium and phosphorus content, and seasonal patterns in body mass to predict the energy, nitrogen, calcium, and phosphorus balances of a "generic" male and female caribou. Antler growth in males increased energy requirements during antler growth by 8 to 16%, depending on the efficiency with which energy was used for antler growth. Female energy requirements for antler growth were proportionately much smaller because of the smaller size of female antlers. Protein requirements for antler growth in both males and females were met by forage intake. Calcium and phosphorus must be resorbed from bone during peak antler growth in males, when > 25 g/day of calcium and > 12 g/day of phosphorus are being deposited in antlers. Females are capable of meeting calcium needs during antler growth without bone resorption, but phosphorus was resorbed from bone during the final stages of antler mineralization. After energy, phosphorus was most likely to limit growth of antlers for both males and females in our simulations. Input parameters can be easily changed to represent caribou from specific geographic regions in which dietary nutrient content or body mass patterns differ from those in our "generic" caribou. The model can be used to quantitatively analyze the evolutionary basis for development of antlers in female caribou, and the relationship between body mass and antler size in the Cervidae.
Method of simulating dose reduction for digital radiographic systems

International Nuclear Information System (INIS)

Baath, M.; Haakansson, M.; Tingberg, A.; Maansson, L. G.

2005-01-01

The optimisation of image quality vs. radiation dose is an important task in medical imaging. To obtain maximum validity of the optimisation, it must be based on clinical images. Images at different dose levels can then either be obtained by collecting patient images at the different dose levels sought to investigate - including additional exposures and permission from an ethical committee - or by manipulating images to simulate different dose levels. The aim of the present work was to develop a method of simulating dose reduction for digital radiographic systems. The method uses information about the detective quantum efficiency and noise power spectrum at the original and simulated dose levels to create an image containing filtered noise. When added to the original image this results in an image with noise which, in terms of frequency content, agrees with the noise present in an image collected at the simulated dose level. To increase the validity, the method takes local dose variations in the original image into account. The method was tested on a computed radiography system and was shown to produce images with noise behaviour similar to that of images actually collected at the simulated dose levels. The method can, therefore, be used to modify an image collected at one dose level so that it simulates an image of the same object collected at any lower dose level. (authors)
Comparative analysis of cogeneration power plants optimization based on stochastic method using superstructure and process simulator

Energy Technology Data Exchange (ETDEWEB)

Araujo, Leonardo Rodrigues de [Instituto Federal do Espirito Santo, Vitoria, ES (Brazil)], E-mail: leoaraujo@ifes.edu.br; Donatelli, Joao Luiz Marcon [Universidade Federal do Espirito Santo (UFES), Vitoria, ES (Brazil)], E-mail: joaoluiz@npd.ufes.br; Silva, Edmar Alino da Cruz [Instituto Tecnologico de Aeronautica (ITA/CTA), Sao Jose dos Campos, SP (Brazil); Azevedo, Joao Luiz F. [Instituto de Aeronautica e Espaco (CTA/IAE/ALA), Sao Jose dos Campos, SP (Brazil)

2010-07-01

Thermal systems are essential in facilities such as thermoelectric plants, cogeneration plants, refrigeration systems and air conditioning, among others, in which much of the energy consumed by humanity is processed. In a world with finite natural sources of fuels and growing energy demand, issues related with thermal system design, such as cost estimative, design complexity, environmental protection and optimization are becoming increasingly important. Therefore the need to understand the mechanisms that degrade energy, improve energy sources use, reduce environmental impacts and also reduce project, operation and maintenance costs. In recent years, a consistent development of procedures and techniques for computational design of thermal systems has occurred. In this context, the fundamental objective of this study is a performance comparative analysis of structural and parametric optimization of a cogeneration system using stochastic methods: genetic algorithm and simulated annealing. This research work uses a superstructure, modelled in a process simulator, IPSEpro of SimTech, in which the appropriate design case studied options are included. Accordingly, the cogeneration system optimal configuration is determined as a consequence of the optimization process, restricted within the configuration options included in the superstructure. The optimization routines are written in MsExcel Visual Basic, in order to work perfectly coupled to the simulator process. At the end of the optimization process, the system optimal configuration, given the characteristics of each specific problem, should be defined. (author)
A method for ensemble wildland fire simulation

Science.gov (United States)

Mark A. Finney; Isaac C. Grenfell; Charles W. McHugh; Robert C. Seli; Diane Trethewey; Richard D. Stratton; Stuart Brittain

2011-01-01

An ensemble simulation system that accounts for uncertainty in long-range weather conditions and two-dimensional wildland fire spread is described. Fuel moisture is expressed based on the energy release component, a US fire danger rating index, and its variation throughout the fire season is modeled using time series analysis of historical weather data. This analysis...
Methodology for Validating Building Energy Analysis Simulations

Energy Technology Data Exchange (ETDEWEB)

Judkoff, R.; Wortman, D.; O' Doherty, B.; Burch, J.

2008-04-01

The objective of this report was to develop a validation methodology for building energy analysis simulations, collect high-quality, unambiguous empirical data for validation, and apply the validation methodology to the DOE-2.1, BLAST-2MRT, BLAST-3.0, DEROB-3, DEROB-4, and SUNCAT 2.4 computer programs. This report covers background information, literature survey, validation methodology, comparative studies, analytical verification, empirical validation, comparative evaluation of codes, and conclusions.
Simulation of Solar Energy Use in Livelihood of Buildings

Science.gov (United States)

Lvocich, I. Ya; Preobrazhenskiy, A. P.; Choporov, O. N.

2017-11-01

Solar energy can be considered as the most technological and economical type of renewable energy. The purpose of the paper is to increase the efficiency of solar energy utilization on the basis of the mathematical simulation of the solar collector. A mathematical model of the radiant heat transfer vacuum solar collector is clarified. The model was based on the process of radiative heat transfer between glass and copper walls with the defined blackness degrees. A mathematical model of the ether phase transition point is developed. The dependence of the reservoir walls temperature change on the ambient temperature over time is obtained. The results of the paper can be useful for the development of prospective sources using solar energy.
Comparing Simulations and Observations of Galaxy Evolution: Methods for Constraining the Nature of Stellar Feedback

Science.gov (United States)

Hummels, Cameron

Computational hydrodynamical simulations are a very useful tool for understanding how galaxies form and evolve over cosmological timescales not easily revealed through observations. However, they are only useful if they reproduce the sorts of galaxies that we see in the real universe. One of the ways in which simulations of this sort tend to fail is in the prescription of stellar feedback, the process by which nascent stars return material and energy to their immediate environments. Careful treatment of this interaction in subgrid models, so-called because they operate on scales below the resolution of the simulation, is crucial for the development of realistic galaxy models. Equally important is developing effective methods for comparing simulation data against observations to ensure galaxy models which mimic reality and inform us about natural phenomena. This thesis examines the formation and evolution of galaxies and the observable characteristics of the resulting systems. We employ extensive use of cosmological hydrodynamical simulations in order to simulate and interpret the evolution of massive spiral galaxies like our own Milky Way. First, we create a method for producing synthetic photometric images of grid-based hydrodynamical models for use in a direct comparison against observations in a variety of filter bands. We apply this method to a simulation of a cluster of galaxies to investigate the nature of the red-sequence/blue-cloud dichotomy in the galaxy color-magnitude diagram. Second, we implement several subgrid models governing the complex behavior of gas and stars on small scales in our galaxy models. Several numerical simulations are conducted with similar initial conditions, where we systematically vary the subgrid models, afterward assessing their efficacy through comparisons of their internal kinematics with observed systems. Third, we generate an additional method to compare observations with simulations, focusing on the tenuous circumgalactic
The simulation methods based on 1D/3D collaborative computing for the vehicle integrated thermal management

International Nuclear Information System (INIS)

Lu, Pengyu; Gao, Qing; Wang, Yan

2016-01-01

Highlights: • A 1D/3D collaborative computing simulation method for vehicle thermal management. • Analyzing the influence of the thermodynamic systems and the engine compartment geometry on the vehicle performance. • Providing the basis for the matching energy consumptions of thermodynamic systems in the underhood. - Abstract: The vehicle integrated thermal management containing the engine cooling circuit, the air conditioning circuit, the turbocharged inter-cooled circuit, the engine lubrication circuit etc. is the important means of enhancing power performance, promoting economy, saving energy and reducing emission. In this study, a 1D/3D collaborative simulation method is proposed with the engine cooling circuit and air conditioning circuit being the research object. The mathematical characterizations of the multiple thermodynamic systems are achieved by 1D calculation and the underhood structure is described by 3D simulation. Through analyzing the engine compartment integrated heat transfer process, the model of the integrated thermal management system is formed after coupling the cooling circuit and air conditioning circuit. This collaborative simulation method establishes structured correlation of engine-cooling and air conditioning thermal dissipation in the engine compartment, comprehensively analyzing the engine working process and air condition operational process in order to research the interaction effect of them. In the calculation examples, to achieve the integrated optimization of multiple thermal systems design and performance prediction, by describing the influence of system thermomechanical parameters and operating duty to underhood heat transfer process, performance evaluation of the engine cooling circuit and the air conditioning circuit are realized.
New chemical-DSMC method in numerical simulation of axisymmetric rarefied reactive flow

Science.gov (United States)

Zakeri, Ramin; Kamali Moghadam, Ramin; Mani, Mahmoud

2017-04-01

The modified quantum kinetic (MQK) chemical reaction model introduced by Zakeri et al. is developed for applicable cases in axisymmetric reactive rarefied gas flows using the direct simulation Monte Carlo (DSMC) method. Although, the MQK chemical model uses some modifications in the quantum kinetic (QK) method, it also employs the general soft sphere collision model and Stockmayer potential function to properly select the collision pairs in the DSMC algorithm and capture both the attraction and repulsion intermolecular forces in rarefied gas flows. For assessment of the presented model in the simulation of more complex and applicable reacting flows, first, the air dissociation is studied in a single cell for equilibrium and non-equilibrium conditions. The MQK results agree well with the analytical and experimental data and they accurately predict the characteristics of the rarefied flowfield with chemical reaction. To investigate accuracy of the MQK chemical model in the simulation of the axisymmetric flow, air dissociation is also assessed in an axial hypersonic flow around two geometries, the sphere as a benchmark case and the blunt body (STS-2) as an applicable test case. The computed results including the transient, rotational and vibrational temperatures, species concentration in the stagnation line, and also the heat flux and pressure coefficient on the surface are compared with those of the other chemical methods like the QK and total collision energy (TCE) models and available analytical and experimental data. Generally, the MQK chemical model properly simulates the chemical reactions and predicts flowfield characteristics more accurate rather than the typical QK model. Although in some cases, results of the MQK approaches match with those of the TCE method, the main point is that the MQK does not need any experimental data or unrealistic assumption of specular boundary condition as used in the TCE method. Another advantage of the MQK model is the
Monte Carlo simulation methods in moment-based scale-bridging algorithms for thermal radiative-transfer problems

Energy Technology Data Exchange (ETDEWEB)

Densmore, J.D., E-mail: jeffery.densmore@unnpp.gov [Bettis Atomic Power Laboratory, P.O. Box 79, West Mifflin, PA 15122 (United States); Park, H., E-mail: hkpark@lanl.gov [Fluid Dynamics and Solid Mechanics Group, Los Alamos National Laboratory, P.O. Box 1663, MS B216, Los Alamos, NM 87545 (United States); Wollaber, A.B., E-mail: wollaber@lanl.gov [Computational Physics and Methods Group, Los Alamos National Laboratory, P.O. Box 1663, MS D409, Los Alamos, NM 87545 (United States); Rauenzahn, R.M., E-mail: rick@lanl.gov [Fluid Dynamics and Solid Mechanics Group, Los Alamos National Laboratory, P.O. Box 1663, MS B216, Los Alamos, NM 87545 (United States); Knoll, D.A., E-mail: nol@lanl.gov [Fluid Dynamics and Solid Mechanics Group, Los Alamos National Laboratory, P.O. Box 1663, MS B216, Los Alamos, NM 87545 (United States)

2015-03-01

We present a moment-based acceleration algorithm applied to Monte Carlo simulation of thermal radiative-transfer problems. Our acceleration algorithm employs a continuum system of moments to accelerate convergence of stiff absorption–emission physics. The combination of energy-conserving tallies and the use of an asymptotic approximation in optically thick regions remedy the difficulties of local energy conservation and mitigation of statistical noise in such regions. We demonstrate the efficiency and accuracy of the developed method. We also compare directly to the standard linearization-based method of Fleck and Cummings [1]. A factor of 40 reduction in total computational time is achieved with the new algorithm for an equivalent (or more accurate) solution as compared with the Fleck–Cummings algorithm.

Monte Carlo simulation methods in moment-based scale-bridging algorithms for thermal radiative-transfer problems

International Nuclear Information System (INIS)

Densmore, J.D.; Park, H.; Wollaber, A.B.; Rauenzahn, R.M.; Knoll, D.A.

2015-01-01

We present a moment-based acceleration algorithm applied to Monte Carlo simulation of thermal radiative-transfer problems. Our acceleration algorithm employs a continuum system of moments to accelerate convergence of stiff absorption–emission physics. The combination of energy-conserving tallies and the use of an asymptotic approximation in optically thick regions remedy the difficulties of local energy conservation and mitigation of statistical noise in such regions. We demonstrate the efficiency and accuracy of the developed method. We also compare directly to the standard linearization-based method of Fleck and Cummings [1]. A factor of 40 reduction in total computational time is achieved with the new algorithm for an equivalent (or more accurate) solution as compared with the Fleck–Cummings algorithm
A method for ion distribution function evaluation using escaping neutral atom kinetic energy samples

International Nuclear Information System (INIS)

Goncharov, P.R.; Ozaki, T.; Veshchev, E.A.; Sudo, S.

2008-01-01

A reliable method to evaluate the probability density function for escaping atom kinetic energies is required for the analysis of neutral particle diagnostic data used to study the fast ion distribution function in fusion plasmas. Digital processing of solid state detector signals is proposed in this paper as an improvement of the simple histogram approach. Probability density function for kinetic energies of neutral particles escaping from the plasma has been derived in a general form taking into account the plasma ion energy distribution, electron capture and loss rates, superposition along the diagnostic sight line and the magnetic surface geometry. A pseudorandom number generator has been realized that enables a sample of escaping neutral particle energies to be simulated for given plasma parameters and experimental conditions. Empirical probability density estimation code has been developed and tested to reconstruct the probability density function from simulated samples assuming. Maxwellian and classical slowing down plasma ion energy distribution shapes for different temperatures and different slowing down times. The application of the developed probability density estimation code to the analysis of experimental data obtained by the novel Angular-Resolved Multi-Sightline Neutral Particle Analyzer has been studied to obtain the suprathermal particle distributions. The optimum bandwidth parameter selection algorithm has also been realized. (author)
76 FR 21673 - Alternative Efficiency Determination Methods and Alternate Rating Methods

Science.gov (United States)

2011-04-18

... EERE-2011-BP-TP-00024] RIN 1904-AC46 Alternative Efficiency Determination Methods and Alternate Rating Methods AGENCY: Office of Energy Efficiency and Renewable Energy, Department of Energy. ACTION: Notice of... and data related to the use of computer simulations, mathematical methods, and other alternative...
Simulation of breaking waves using the high-order spectral method with laboratory experiments: wave-breaking energy dissipation

Science.gov (United States)

Seiffert, Betsy R.; Ducrozet, Guillaume

2018-01-01

We examine the implementation of a wave-breaking mechanism into a nonlinear potential flow solver. The success of the mechanism will be studied by implementing it into the numerical model HOS-NWT, which is a computationally efficient, open source code that solves for the free surface in a numerical wave tank using the high-order spectral (HOS) method. Once the breaking mechanism is validated, it can be implemented into other nonlinear potential flow models. To solve for wave-breaking, first a wave-breaking onset parameter is identified, and then a method for computing wave-breaking associated energy loss is determined. Wave-breaking onset is calculated using a breaking criteria introduced by Barthelemy et al. (J Fluid Mech https://arxiv.org/pdf/1508.06002.pdf, submitted) and validated with the experiments of Saket et al. (J Fluid Mech 811:642-658, 2017). Wave-breaking energy dissipation is calculated by adding a viscous diffusion term computed using an eddy viscosity parameter introduced by Tian et al. (Phys Fluids 20(6): 066,604, 2008, Phys Fluids 24(3), 2012), which is estimated based on the pre-breaking wave geometry. A set of two-dimensional experiments is conducted to validate the implemented wave breaking mechanism at a large scale. Breaking waves are generated by using traditional methods of evolution of focused waves and modulational instability, as well as irregular breaking waves with a range of primary frequencies, providing a wide range of breaking conditions to validate the solver. Furthermore, adjustments are made to the method of application and coefficient of the viscous diffusion term with negligible difference, supporting the robustness of the eddy viscosity parameter. The model is able to accurately predict surface elevation and corresponding frequency/amplitude spectrum, as well as energy dissipation when compared with the experimental measurements. This suggests the model is capable of calculating wave-breaking onset and energy dissipation
A fuzzy levelised energy cost method for renewable energy technology assessment

International Nuclear Information System (INIS)

Wright, Daniel G.; Dey, Prasanta K.; Brammer, John G.

2013-01-01

Renewable energy project development is highly complex and success is by no means guaranteed. Decisions are often made with approximate or uncertain information yet the current methods employed by decision-makers do not necessarily accommodate this. Levelised energy costs (LEC) are one such commonly applied measure utilised within the energy industry to assess the viability of potential projects and inform policy. The research proposes a method for achieving this by enhancing the traditional discounting LEC measure with fuzzy set theory. Furthermore, the research develops the fuzzy LEC (F-LEC) methodology to incorporate the cost of financing a project from debt and equity sources. Applied to an example bioenergy project, the research demonstrates the benefit of incorporating fuzziness for project viability, optimal capital structure and key variable sensitivity analysis decision-making. The proposed method contributes by incorporating uncertain and approximate information to the widely utilised LEC measure and by being applicable to a wide range of energy project viability decisions. -- Highlights: •Proposes a fuzzy levelised energy cost (F-LEC) methodology to support energy project development. •Incorporates the terms and cost of project finance into the F-LEC method. •Applies the F-LEC method to an example bioenergy project development case
Improving Energy Efficiency for the Vehicle Assembly Industry: A Discrete Event Simulation Approach

Science.gov (United States)

Oumer, Abduaziz; Mekbib Atnaw, Samson; Kie Cheng, Jack; Singh, Lakveer

2016-11-01

This paper presented a Discrete Event Simulation (DES) model for investigating and improving energy efficiency in vehicle assembly line. The car manufacturing industry is one of the highest energy consuming industries. Using Rockwell Arena DES package; a detailed model was constructed for an actual vehicle assembly plant. The sources of energy considered in this research are electricity and fuel; which are the two main types of energy sources used in a typical vehicle assembly plant. The model depicts the performance measurement for process- specific energy measures of painting, welding, and assembling processes. Sound energy efficiency model within this industry has two-fold advantage: reducing CO2 emission and cost reduction associated with fuel and electricity consumption. The paper starts with an overview of challenges in energy consumption within the facilities of automotive assembly line and highlights the parameters for energy efficiency. The results of the simulation model indicated improvements for energy saving objectives and reduced costs.
An approximate but efficient method to calculate free energy trends by computer simulation: Application to dihydrofolate reductase-inhibitor complexes

Science.gov (United States)

Gerber, Paul R.; Mark, Alan E.; van Gunsteren, Wilfred F.

1993-06-01

Derivatives of free energy differences have been calculated by molecular dynamics techniques. The systems under study were ternary complexes of Trimethoprim (TMP) with dihydrofolate reductases of E. coli and chicken liver, containing the cofactor NADPH. Derivatives are taken with respect to modification of TMP, with emphasis on altering the 3-, 4- and 5-substituents of the phenyl ring. A linear approximation allows the encompassing of a whole set of modifications in a single simulation, as opposed to a full perturbation calculation, which requires a separate simulation for each modification. In the case considered here, the proposed technique requires a factor of 1000 less computing effort than a full free energy perturbation calculation. For the linear approximation to yield a significant result, one has to find ways of choosing the perturbation evolution, such that the initial trend mirrors the full calculation. The generation of new atoms requires a careful treatment of the singular terms in the non-bonded interaction. The result can be represented by maps of the changed molecule, which indicate whether complex formation is favoured under movement of partial charges and change in atom polarizabilities. Comparison with experimental measurements of inhibition constants reveals fair agreement in the range of values covered. However, detailed comparison fails to show a significant correlation. Possible reasons for the most pronounced deviations are given.
Robustness of Component Models in Energy System Simulators

DEFF Research Database (Denmark)

Elmegaard, Brian

2003-01-01

During the development of the component-based energy system simulator DNA (Dynamic Network Analysis), several obstacles to easy use of the program have been observed. Some of these have to do with the nature of the program being based on a modelling language, not a graphical user interface (GUI......). Others have to do with the interaction between models of the nature of the substances in an energy system (e.g., fuels, air, flue gas), models of the components in a system (e.g., heat exchangers, turbines, pumps), and the solver for the system of equations. This paper proposes that the interaction...
Study on energy saving of subway station based on orthogonal experimental method

Science.gov (United States)

Guo, Lei

2017-05-01

With the characteristics of quick, efficient and large amount transport, the subway has become an important way to solve urban traffic congestion. As the subway environment will follow the change of external environment factors such as temperature and load of personnel changes, three-dimensional numerical simulations study is conducted by using CFD software for air distribution of subway platform. The influence of different loads (the supply air temperature and velocity of air condition, personnel load, heat flux of the wall) on the subway platform flow field are also analysed. The orthogonal experiment method is applied to the numerical simulation analysis for human comfort under different parameters. Based on those results, the functional relationship between human comfort and the boundary conditions of the platform is produced by multiple linear regression fitting method, the order of major boundary conditions which affect human comfort is obtained. The above study provides a theoretical basis for the final energy-saving strategies.
Are automated molecular dynamics simulations and binding free energy calculations realistic tools in lead optimization? An evaluation of the linear interaction energy (LIE) method

NARCIS (Netherlands)

Stjernschantz, E.M.; Marelius, J.; Medina, C.; Jacobsson, M.; Vermeulen, N.P.E.; Oostenbrink, C.

2006-01-01

An extensive evaluation of the linear interaction energy (LIE) method for the prediction of binding affinity of docked compounds has been performed, with an emphasis on its applicability in lead optimization. An automated setup is presented, which allows for the use of the method in an industrial
Simulation of value stream mapping and discrete optimization of energy consumption in modular construction

Science.gov (United States)

Chowdhury, Md Mukul

With the increased practice of modularization and prefabrication, the construction industry gained the benefits of quality management, improved completion time, reduced site disruption and vehicular traffic, and improved overall safety and security. Whereas industrialized construction methods, such as modular and manufactured buildings, have evolved over decades, core techniques used in prefabrication plants vary only slightly from those employed in traditional site-built construction. With a focus on energy and cost efficient modular construction, this research presents the development of a simulation, measurement and optimization system for energy consumption in the manufacturing process of modular construction. The system is based on Lean Six Sigma principles and loosely coupled system operation to identify the non-value adding tasks and possible causes of low energy efficiency. The proposed system will also include visualization functions for demonstration of energy consumption in modular construction. The benefits of implementing this system include a reduction in the energy consumption in production cost, decrease of energy cost in the production of lean-modular construction, and increase profit. In addition, the visualization functions will provide detailed information about energy efficiency and operation flexibility in modular construction. A case study is presented to validate the reliability of the system.
Integration of adaptive optics into highEnergy laser modeling and simulation

Science.gov (United States)

2017-06-01

contain hundreds of actuators with high control bandwidths and low hysteresis, all of which are ideal parameters for accurate reconstruction of higher... Available : https://web.archive.org/web/20110111093235/http: //csis.org/blog/missile-defense-umbrella [10] C. Kopp, “ High energy laser directed energy...NAVAL POSTGRADUATE SCHOOL MONTEREY, CALIFORNIA THESIS INTEGRATION OF ADAPTIVE OPTICS INTO HIGH ENERGY LASER MODELING AND SIMULATION by Donald Puent
Energy Consumption and Indoor Environment Predicted by a Combination of Computational Fluid Dynamics and Building Energy Performance Simulation

DEFF Research Database (Denmark)

Nielsen, Peter Vilhelm

2003-01-01

An interconnection between a building energy performance simulation program and a Computational Fluid Dynamics program (CFD) for room air distribution is introduced for improvement of the predictions of both the energy consumption and the indoor environment.The article describes a calculation...
Scatter correction method with primary modulator for dual energy digital radiography: a preliminary study

Science.gov (United States)

Jo, Byung-Du; Lee, Young-Jin; Kim, Dae-Hong; Jeon, Pil-Hyun; Kim, Hee-Joung

2014-03-01

In conventional digital radiography (DR) using a dual energy subtraction technique, a significant fraction of the detected photons are scattered within the body, resulting in the scatter component. Scattered radiation can significantly deteriorate image quality in diagnostic X-ray imaging systems. Various methods of scatter correction, including both measurement and non-measurement-based methods have been proposed in the past. Both methods can reduce scatter artifacts in images. However, non-measurement-based methods require a homogeneous object and have insufficient scatter component correction. Therefore, we employed a measurement-based method to correct for the scatter component of inhomogeneous objects from dual energy DR (DEDR) images. We performed a simulation study using a Monte Carlo simulation with a primary modulator, which is a measurement-based method for the DEDR system. The primary modulator, which has a checkerboard pattern, was used to modulate primary radiation. Cylindrical phantoms of variable size were used to quantify imaging performance. For scatter estimation, we used Discrete Fourier Transform filtering. The primary modulation method was evaluated using a cylindrical phantom in the DEDR system. The scatter components were accurately removed using a primary modulator. When the results acquired with scatter correction and without correction were compared, the average contrast-to-noise ratio (CNR) with the correction was 1.35 times higher than that obtained without correction, and the average root mean square error (RMSE) with the correction was 38.00% better than that without correction. In the subtraction study, the average CNR with correction was 2.04 (aluminum subtraction) and 1.38 (polymethyl methacrylate (PMMA) subtraction) times higher than that obtained without the correction. The analysis demonstrated the accuracy of scatter correction and the improvement of image quality using a primary modulator and showed the feasibility of
Simulated annealing method for electronic circuits design: adaptation and comparison with other optimization methods

International Nuclear Information System (INIS)

Berthiau, G.

1995-10-01

The circuit design problem consists in determining acceptable parameter values (resistors, capacitors, transistors geometries ...) which allow the circuit to meet various user given operational criteria (DC consumption, AC bandwidth, transient times ...). This task is equivalent to a multidimensional and/or multi objective optimization problem: n-variables functions have to be minimized in an hyper-rectangular domain ; equality constraints can be eventually specified. A similar problem consists in fitting component models. In this way, the optimization variables are the model parameters and one aims at minimizing a cost function built on the error between the model response and the data measured on the component. The chosen optimization method for this kind of problem is the simulated annealing method. This method, provided by the combinatorial optimization domain, has been adapted and compared with other global optimization methods for the continuous variables problems. An efficient strategy of variables discretization and a set of complementary stopping criteria have been proposed. The different parameters of the method have been adjusted with analytical functions of which minima are known, classically used in the literature. Our simulated annealing algorithm has been coupled with an open electrical simulator SPICE-PAC of which the modular structure allows the chaining of simulations required by the circuit optimization process. We proposed, for high-dimensional problems, a partitioning technique which ensures proportionality between CPU-time and variables number. To compare our method with others, we have adapted three other methods coming from combinatorial optimization domain - the threshold method, a genetic algorithm and the Tabu search method - The tests have been performed on the same set of test functions and the results allow a first comparison between these methods applied to continuous optimization variables. Finally, our simulated annealing program
Computer Simulation in Predicting Biochemical Processes and Energy Balance at WWTPs

Science.gov (United States)

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.
Computer Simulation in Predicting Biochemical Processes and Energy Balance at WWTPs

Directory of Open Access Journals (Sweden)

Drewnowski Jakub

2018-01-01

Full Text Available 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.
Novel Methods to Explore Building Energy Sensitivity to Climate and Heat Waves Using PNNL's BEND Model

Science.gov (United States)

Burleyson, C. D.; Voisin, N.; Taylor, T.; Xie, Y.; Kraucunas, I.

2017-12-01

The DOE's Pacific Northwest National Laboratory (PNNL) has been developing the Building ENergy Demand (BEND) model to simulate energy usage in residential and commercial buildings responding to changes in weather, climate, population, and building technologies. At its core, BEND is a mechanism to aggregate EnergyPlus simulations of a large number of individual buildings with a diversity of characteristics over large spatial scales. We have completed a series of experiments to explore methods to calibrate the BEND model, measure its ability to capture interannual variability in energy demand due to weather using simulations of two distinct weather years, and understand the sensitivity to the number and location of weather stations used to force the model. The use of weather from "representative cities" reduces computational costs, but often fails to capture spatial heterogeneity that may be important for simulations aimed at understanding how building stocks respond to a changing climate (Fig. 1). We quantify the potential reduction in temperature and load biases from using an increasing number of weather stations across the western U.S., ranging from 8 to roughly 150. Using 8 stations results in an average absolute summertime temperature bias of 4.0°C. The mean absolute bias drops to 1.5°C using all available stations. Temperature biases of this magnitude translate to absolute summertime mean simulated load biases as high as 13.8%. Additionally, using only 8 representative weather stations can lead to a 20-40% bias of peak building loads under heat wave or cold snap conditions, a significant error for capacity expansion planners who may rely on these types of simulations. This analysis suggests that using 4 stations per climate zone may be sufficient for most purposes. Our novel approach, which requires no new EnergyPlus simulations, could be useful to other researchers designing or calibrating aggregate building model simulations - particularly those looking at
Quantum mechanical simulation methods for studying biological systems

International Nuclear Information System (INIS)

Bicout, D.; Field, M.

1996-01-01

Most known biological mechanisms can be explained using fundamental laws of physics and chemistry and a full understanding of biological processes requires a multidisciplinary approach in which all the tools of biology, chemistry and physics are employed. An area of research becoming increasingly important is the theoretical study of biological macromolecules where numerical experimentation plays a double role of establishing a link between theoretical models and predictions and allowing a quantitative comparison between experiments and models. This workshop brought researchers working on different aspects of the development and application of quantum mechanical simulation together, assessed the state-of-the-art in the field and highlighted directions for future research. Fourteen lectures (theoretical courses and specialized seminars) deal with following themes: 1) quantum mechanical calculations of large systems, 2) ab initio molecular dynamics where the calculation of the wavefunction and hence the energy and forces on the atoms for a system at a single nuclear configuration are combined with classical molecular dynamics algorithms in order to perform simulations which use a quantum mechanical potential energy surface, 3) quantum dynamical simulations, electron and proton transfer processes in proteins and in solutions and finally, 4) free seminars that helped to enlarge the scope of the workshop. (N.T.)
Simulation Modeling of Intelligent Control Algorithms for Constructing Autonomous Power Supply Systems with Improved Energy Efficiency

Directory of Open Access Journals (Sweden)

Gimazov Ruslan

2018-01-01

Full Text Available The paper considers the issue of supplying autonomous robots by solar batteries. Low efficiency of modern solar batteries is a critical issue for the whole industry of renewable energy. The urgency of solving the problem of improved energy efficiency of solar batteries for supplying the robotic system is linked with the task of maximizing autonomous operation time. Several methods to improve the energy efficiency of solar batteries exist. The use of MPPT charge controller is one these methods. MPPT technology allows increasing the power generated by the solar battery by 15 – 30%. The most common MPPT algorithm is the perturbation and observation algorithm. This algorithm has several disadvantages, such as power fluctuation and the fixed time of the maximum power point tracking. These problems can be solved by using a sufficiently accurate predictive and adaptive algorithm. In order to improve the efficiency of solar batteries, autonomous power supply system was developed, which included an intelligent MPPT charge controller with the fuzzy logic-based perturbation and observation algorithm. To study the implementation of the fuzzy logic apparatus in the MPPT algorithm, in Matlab/Simulink environment, we developed a simulation model of the system, including solar battery, MPPT controller, accumulator and load. Results of the simulation modeling established that the use of MPPT technology had increased energy production by 23%; introduction of the fuzzy logic algorithm to MPPT controller had greatly increased the speed of the maximum power point tracking and neutralized the voltage fluctuations, which in turn reduced the power underproduction by 2%.

Hybrid Method Simulation of Slender Marine Structures

DEFF Research Database (Denmark)

Christiansen, Niels Hørbye

This present thesis consists of an extended summary and five appended papers concerning various aspects of the implementation of a hybrid method which combines classical simulation methods and artificial neural networks. The thesis covers three main topics. Common for all these topics...... only recognize patterns similar to those comprised in the data used to train the network. Fatigue life evaluation of marine structures often considers simulations of more than a hundred different sea states. Hence, in order for this method to be useful, the training data must be arranged so...... that a single neural network can cover all relevant sea states. The applicability and performance of the present hybrid method is demonstrated on a numerical model of a mooring line attached to a floating offshore platform. The second part of the thesis demonstrates how sequential neural networks can be used...
Development of modelling method selection tool for health services management: from problem structuring methods to modelling and simulation methods.

Science.gov (United States)

Jun, Gyuchan T; Morris, Zoe; Eldabi, Tillal; Harper, Paul; Naseer, Aisha; Patel, Brijesh; Clarkson, John P

2011-05-19

There is an increasing recognition that modelling and simulation can assist in the process of designing health care policies, strategies and operations. However, the current use is limited and answers to questions such as what methods to use and when remain somewhat underdeveloped. The aim of this study is to provide a mechanism for decision makers in health services planning and management to compare a broad range of modelling and simulation methods so that they can better select and use them or better commission relevant modelling and simulation work. This paper proposes a modelling and simulation method comparison and selection tool developed from a comprehensive literature review, the research team's extensive expertise and inputs from potential users. Twenty-eight different methods were identified, characterised by their relevance to different application areas, project life cycle stages, types of output and levels of insight, and four input resources required (time, money, knowledge and data). The characterisation is presented in matrix forms to allow quick comparison and selection. This paper also highlights significant knowledge gaps in the existing literature when assessing the applicability of particular approaches to health services management, where modelling and simulation skills are scarce let alone money and time. A modelling and simulation method comparison and selection tool is developed to assist with the selection of methods appropriate to supporting specific decision making processes. In particular it addresses the issue of which method is most appropriate to which specific health services management problem, what the user might expect to be obtained from the method, and what is required to use the method. In summary, we believe the tool adds value to the scarce existing literature on methods comparison and selection.
DRK methods for time-domain oscillator simulation

NARCIS (Netherlands)

Sevat, M.F.; Houben, S.H.M.J.; Maten, ter E.J.W.; Di Bucchianico, A.; Mattheij, R.M.M.; Peletier, M.A.

2006-01-01

This paper presents a new Runge-Kutta type integration method that is well-suited for time-domain simulation of oscillators. A unique property of the new method is that its damping characteristics can be controlled by a continuous parameter.
Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

International Nuclear Information System (INIS)

Tait, E W; Payne, M C; Ratcliff, L E; Haynes, P D; Hine, N D M

2016-01-01

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 with 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. Finally, 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. (paper)
Procedures of water desalination with solar energy and f-chart method

Directory of Open Access Journals (Sweden)

Petrović Andrija A.

2015-01-01

Full Text Available Due to rapid population growth, and climate change caused by environmental pollution needs for drinking water are increasing while amount of freshwater are decreasing. However possible solution for freshwater scarcity can be found in water desalination procedures. In this article three representative water desalination solar powered plants are described. Except explanation of processes it is also mentioned basic advantages and disadvantages of humidification, reverse osmosis and desalination evaporation by using solar energy. Simulation of the solar desalination system is analyzed with f-chart method monthly, located on located 42 degrees north latitude.
Methods for estimating residential building energy consumption by application of artificial intelligence; Methode d'estimation energetique des batiments d'habitation basee sur l'application de l'intelligence artificielle

Energy Technology Data Exchange (ETDEWEB)

Kajl, S.; Roberge, M-A. [Quebec Univ., Ecole de technologie superieure, Montreal, PQ (Canada)

1999-02-01

A method for estimating energy requirements in buildings five to twenty-five stories in height using artificial intelligence techniques is proposed. In developing this technique, the pre-requisites specified were rapid execution, the ability to generate a wide range of results, including total energy consumption, power demands, heating and cooling consumption, and accuracy comparable to that of a detailed building energy simulation software. The method proposed encompasses (1) the creation of various databases such as classification of the parameters used in the energy simulation, modelling using the Department of Energy (DOE)-2 software and validation of the DOE-2 models; (2) application of the neural networks inclusive of teaching the neural network and validation of the neural network's learning; (3) designing an energy estimate assessment (EEA) system for residential buildings; and (4) validation of the EEA system. The system has been developed in the MATLAB software environment, specifically for the climate in the Ottawa region. For use under different climatic conditions appropriate adjustments need to be made for the heating and cooling consumption. 12 refs., tabs., figs., 2 appendices.
Combining Novel Simulation Methods and Nucleation Theory to Uncover the Secrets of Gas Hydrates

Energy Technology Data Exchange (ETDEWEB)

Keyes, Thomas [Boston Univ., MA (United States). Dept. of Chemistry

2016-04-14

Conventional computer simulation methods fail for some of the most important problems. With the design and application of innovative algorithms, this project achieved a breakthrough for the case of systems undergoing first-order phase transitions. We gave a complete simulation protocol based upon a well optimized version of our "generalized replica exchange method". The transition of primary interest was gas hydrate formation, a process of significance for climate science and natural gas retrieval. Since hydrates consist of guest molecules in the cages of a water matrix, β ice, the freezing and melting of water was also studied. New information was uncovered about the transition pathways and thermodynamics. Some highlights are 1. the finding that in a very dilute solution without deep supercooling, representative of real-world conditions and very challenging to conventional algorithms, methane can act as a catalyst to drive the formation of large amounts of β ice with empty cages as metastable intermediates, which might be filled by additional methane in a mechanism for hydrate formation, and 2. illumination of the role of metastable cubic ice in water freezing, with determination of the surface tensions of the cubic, hexagonal, and β ices, and the free energy difference of cubic vs hexagonal ice. Work was begun on lipid systems, bilayers and nanoreactors promising for energy-related photoreductions, and targets for future research. Our methods yielded what is arguably the most complete description of the composite lipid/water phases and the transition pathways among them.
Energy Management Strategy for a Bioethanol Isolated Hybrid System: Simulations and Experiments

Directory of Open Access Journals (Sweden)

Pablo Gabriel Rullo

2018-05-01

Full Text Available Renewable energy sources have significant advantages both from the environmental and the economic point of view. Additionally, renewable energy sources can contribute significantly to the development of isolated areas that currently have no connection to the electricity supply network. In order to make efficient use of these energy sources, it is necessary to develop appropriate energy management strategies. This work presents an energy management strategy for an isolated hybrid renewable energy system with hydrogen production from bioethanol reforming. The system is based on wind-solar energy, batteries and a bioethanol reformer, which produces hydrogen to feed a fuel cell system. Bioethanol can contribute to the development of isolated areas with surplus agricultural production, which can be used to produce bioethanol. The energy management strategy takes the form of a state machine and tries to maximize autonomy time while minimizing recharging time. The proposed rule-based strategy has been validated both by simulation and experimentally in a scale laboratory station. Both tests have shown the viability of the proposed strategy complying with the specifications imposed and a good agreement between experimental and simulation results.
Explicit dynamics for numerical simulation of crack propagation by the extended finite element method

International Nuclear Information System (INIS)

Menouillard, T.

2007-09-01

Computerized simulation is nowadays an integrating part of design and validation processes of mechanical structures. Simulation tools are more and more performing allowing a very acute description of the phenomena. Moreover, these tools are not limited to linear mechanics but are developed to describe more difficult behaviours as for instance structures damage which interests the safety domain. A dynamic or static load can thus lead to a damage, a crack and then a rupture of the structure. The fast dynamics allows to simulate 'fast' phenomena such as explosions, shocks and impacts on structure. The application domain is various. It concerns for instance the study of the lifetime and the accidents scenario of the nuclear reactor vessel. It is then very interesting, for fast dynamics codes, to be able to anticipate in a robust and stable way such phenomena: the assessment of damage in the structure and the simulation of crack propagation form an essential stake. The extended finite element method has the advantage to break away from mesh generation and from fields projection during the crack propagation. Effectively, crack is described kinematically by an appropriate strategy of enrichment of supplementary freedom degrees. Difficulties connecting the spatial discretization of this method with the temporal discretization of an explicit calculation scheme has then been revealed; these difficulties are the diagonal writing of the mass matrix and the associated stability time step. Here are presented two methods of mass matrix diagonalization based on the kinetic energy conservation, and studies of critical time steps for various enriched finite elements. The interest revealed here is that the time step is not more penalizing than those of the standard finite elements problem. Comparisons with numerical simulations on another code allow to validate the theoretical works. A crack propagation test in mixed mode has been exploited in order to verify the simulation
MALAYSIAN WEATHER DATA (TRY) FOR ENERGY SIMULATIONS IN BUILDINGS

DEFF Research Database (Denmark)

Reimann, Gregers Peter

2001-01-01

Detailed energy simulations for buildings in Malaysia have become possible after the recent construction of a Malaysian TRY (Test Reference Year) based on 21 years of hourly weather data from Subang Meteorological Station. The climatic parameters contained in the TRY are dry bulb temperature, wet...
Evaluation of the constant potential method in simulating electric double-layer capacitors

Energy Technology Data Exchange (ETDEWEB)

Wang, Zhenxing; Laird, Brian B., E-mail: blaird@ku.edu [Department of Chemistry, University of Kansas, Lawrence, Kansas 66045 (United States); Yang, Yang; Olmsted, David L.; Asta, Mark [Department of Materials Science and Engineering, University of California, Berkeley, California 94720 (United States)

2014-11-14

A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge on each of the electrode atoms, which ignores the electrode response to local charge fluctuations in the electrolyte solution. In this work, we evaluate and compare this Fixed Charge Method (FCM) with the more realistic Constant Potential Method (CPM), [S. K. Reed et al., J. Chem. Phys. 126, 084704 (2007)], in which the electrode charges fluctuate in order to maintain constant electric potential in each electrode. For this comparison, we utilize a simplified LiClO{sub 4}-acetonitrile/graphite EDLC. At low potential difference (ΔΨ ⩽ 2 V), the two methods yield essentially identical results for ion and solvent density profiles; however, significant differences appear at higher ΔΨ. At ΔΨ ⩾ 4 V, the CPM ion density profiles show significant enhancement (over FCM) of “inner-sphere adsorbed” Li{sup +} ions very close to the electrode surface. The ability of the CPM electrode to respond to local charge fluctuations in the electrolyte is seen to significantly lower the energy (and barrier) for the approach of Li{sup +} ions to the electrode surface.
Evaluation of the constant potential method in simulating electric double-layer capacitors

International Nuclear Information System (INIS)

Wang, Zhenxing; Laird, Brian B.; Yang, Yang; Olmsted, David L.; Asta, Mark

2014-01-01

A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge on each of the electrode atoms, which ignores the electrode response to local charge fluctuations in the electrolyte solution. In this work, we evaluate and compare this Fixed Charge Method (FCM) with the more realistic Constant Potential Method (CPM), [S. K. Reed et al., J. Chem. Phys. 126, 084704 (2007)], in which the electrode charges fluctuate in order to maintain constant electric potential in each electrode. For this comparison, we utilize a simplified LiClO 4 -acetonitrile/graphite EDLC. At low potential difference (ΔΨ ⩽ 2 V), the two methods yield essentially identical results for ion and solvent density profiles; however, significant differences appear at higher ΔΨ. At ΔΨ ⩾ 4 V, the CPM ion density profiles show significant enhancement (over FCM) of “inner-sphere adsorbed” Li + ions very close to the electrode surface. The ability of the CPM electrode to respond to local charge fluctuations in the electrolyte is seen to significantly lower the energy (and barrier) for the approach of Li + ions to the electrode surface
How to satisfy the energy-momentum conservation law and to take into account Fermi motion of constituents in simulation of compound system interactions

International Nuclear Information System (INIS)

Uzhinskij, V.V.; Shmakov, S.Yu.

1988-01-01

A method is suggested which enables one to take unto account the Fermi motion of nuclear nucleons in Monte-Carlo simulation of exclusive states in hadron-nucleus and nucleus-nucleus interactions and, in hadron-hadron interaction simulation, to take into account the quark transverse momentum without violation of the energy-momentum conservation law
Research methods of simulate digital compensators and autonomous control systems

Directory of Open Access Journals (Sweden)

V. S. Kudryashov

2016-01-01

Full Text Available The peculiarity of the present stage of development of the production is the need to control and regulate a large number of process parameters, the mutual influence on each other that when using single-circuit systems significantly reduces the quality of the transition process, resulting in significant costs of raw materials and energy, reduce the quality of the products. Using a stand-alone digital control system eliminates the correlation of technological parameters, to give the system the desired dynamic and static properties, improve the quality of regulation. However, the complexity of the configuration and implementation of procedures (modeling compensators autonomous systems of this type, associated with the need to perform a significant amount of complex analytic transformation significantly limit the scope of their application. In this regard, the approach based on the decompo sition proposed methods of calculation and simulation (realization, consisting in submitting elements autonomous control part digital control system in a series parallel connection. The above theoretical study carried out in a general way for any dimension systems. The results of computational experiments, obtained during the simulation of the four autonomous control systems, comparative analysis and conclusions on the effectiveness of the use of each of the methods. The results obtained can be used in the development of multi-dimensional process control systems.
A Finite Element Method for Simulation of Compressible Cavitating Flows

Science.gov (United States)

Shams, Ehsan; Yang, Fan; Zhang, Yu; Sahni, Onkar; Shephard, Mark; Oberai, Assad

2016-11-01

This work focuses on a novel approach for finite element simulations of multi-phase flows which involve evolving interface with phase change. Modeling problems, such as cavitation, requires addressing multiple challenges, including compressibility of the vapor phase, interface physics caused by mass, momentum and energy fluxes. We have developed a mathematically consistent and robust computational approach to address these problems. We use stabilized finite element methods on unstructured meshes to solve for the compressible Navier-Stokes equations. Arbitrary Lagrangian-Eulerian formulation is used to handle the interface motions. Our method uses a mesh adaptation strategy to preserve the quality of the volumetric mesh, while the interface mesh moves along with the interface. The interface jump conditions are accurately represented using a discontinuous Galerkin method on the conservation laws. Condensation and evaporation rates at the interface are thermodynamically modeled to determine the interface velocity. We will present initial results on bubble cavitation the behavior of an attached cavitation zone in a separated boundary layer. We acknowledge the support from Army Research Office (ARO) under ARO Grant W911NF-14-1-0301.
Simulation methods for nuclear production scheduling

International Nuclear Information System (INIS)

Miles, W.T.; Markel, L.C.

1975-01-01

Recent developments and applications of simulation methods for use in nuclear production scheduling and fuel management are reviewed. The unique characteristics of the nuclear fuel cycle as they relate to the overall optimization of a mixed nuclear-fossil system in both the short-and mid-range time frame are described. Emphasis is placed on the various formulations and approaches to the mid-range planning problem, whose objective is the determination of an optimal (least cost) system operation strategy over a multi-year planning horizon. The decomposition of the mid-range problem into power system simulation, reactor core simulation and nuclear fuel management optimization, and system integration models is discussed. Present utility practices, requirements, and research trends are described. 37 references
Energy stable and high-order-accurate finite difference methods on staggered grids

Science.gov (United States)

O'Reilly, Ossian; Lundquist, Tomas; Dunham, Eric M.; Nordström, Jan

2017-10-01

For wave propagation over distances of many wavelengths, high-order finite difference methods on staggered grids are widely used due to their excellent dispersion properties. However, the enforcement of boundary conditions in a stable manner and treatment of interface problems with discontinuous coefficients usually pose many challenges. In this work, we construct a provably stable and high-order-accurate finite difference method on staggered grids that can be applied to a broad class of boundary and interface problems. The staggered grid difference operators are in summation-by-parts form and when combined with a weak enforcement of the boundary conditions, lead to an energy stable method on multiblock grids. The general applicability of the method is demonstrated by simulating an explosive acoustic source, generating waves reflecting against a free surface and material discontinuity.
Simulation of Thermal Flow Problems via a Hybrid Immersed Boundary-Lattice Boltzmann Method

Directory of Open Access Journals (Sweden)

J. Wu

2012-01-01

Full Text Available A hybrid immersed boundary-lattice Boltzmann method (IB-LBM is presented in this work to simulate the thermal flow problems. In current approach, the flow field is resolved by using our recently developed boundary condition-enforced IB-LBM (Wu and Shu, (2009. The nonslip boundary condition on the solid boundary is enforced in simulation. At the same time, to capture the temperature development, the conventional energy equation is resolved. To model the effect of immersed boundary on temperature field, the heat source term is introduced. Different from previous studies, the heat source term is set as unknown rather than predetermined. Inspired by the idea in (Wu and Shu, (2009, the unknown is calculated in such a way that the temperature at the boundary interpolated from the corrected temperature field accurately satisfies the thermal boundary condition. In addition, based on the resolved temperature correction, an efficient way to compute the local and average Nusselt numbers is also proposed in this work. As compared with traditional implementation, no approximation for temperature gradients is required. To validate the present method, the numerical simulations of forced convection are carried out. The obtained results show good agreement with data in the literature.
GNES-R: Global nuclear energy simulator for reactors task 1: High-fidelity neutron transport

International Nuclear Information System (INIS)

Clarno, K.; De Almeida, V.; D'Azevedo, E.; De Oliveira, C.; Hamilton, S.

2006-01-01

A multi-laboratory, multi-university collaboration has formed to advance the state-of-the-art in high-fidelity, coupled-physics simulation of nuclear energy systems. We are embarking on the first-phase in the development of a new suite of simulation tools dedicated to the advancement of nuclear science and engineering technologies. We seek to develop and demonstrate a new generation of multi-physics simulation tools that will explore the scientific phenomena of tightly coupled physics parameters within nuclear systems, support the design and licensing of advanced nuclear reactors, and provide benchmark quality solutions for code validation. In this paper, we have presented the general scope of the collaborative project and discuss the specific challenges of high-fidelity neutronics for nuclear reactor simulation and the inroads we have made along this path. The high-performance computing neutronics code system utilizes the latest version of SCALE to generate accurate, problem-dependent cross sections, which are used in NEWTRNX - a new 3-D, general-geometry, discrete-ordinates solver based on the Slice-Balance Approach. The Global Nuclear Energy Simulator for Reactors (GNES-R) team is embarking on a long-term simulation development project that encompasses multiple laboratories and universities for the expansion of high-fidelity coupled-physics simulation of nuclear energy systems. (authors)
LDRD Final Report: Adaptive Methods for Laser Plasma Simulation

International Nuclear Information System (INIS)

Dorr, M R; Garaizar, F X; Hittinger, J A

2003-01-01

The goal of this project was to investigate the utility of parallel adaptive mesh refinement (AMR) in the simulation of laser plasma interaction (LPI). The scope of work included the development of new numerical methods and parallel implementation strategies. The primary deliverables were (1) parallel adaptive algorithms to solve a system of equations combining plasma fluid and light propagation models, (2) a research code implementing these algorithms, and (3) an analysis of the performance of parallel AMR on LPI problems. The project accomplished these objectives. New algorithms were developed for the solution of a system of equations describing LPI. These algorithms were implemented in a new research code named ALPS (Adaptive Laser Plasma Simulator) that was used to test the effectiveness of the AMR algorithms on the Laboratory's large-scale computer platforms. The details of the algorithm and the results of the numerical tests were documented in an article published in the Journal of Computational Physics [2]. A principal conclusion of this investigation is that AMR is most effective for LPI systems that are ''hydrodynamically large'', i.e., problems requiring the simulation of a large plasma volume relative to the volume occupied by the laser light. Since the plasma-only regions require less resolution than the laser light, AMR enables the use of efficient meshes for such problems. In contrast, AMR is less effective for, say, a single highly filamented beam propagating through a phase plate, since the resulting speckle pattern may be too dense to adequately separate scales with a locally refined mesh. Ultimately, the gain to be expected from the use of AMR is highly problem-dependent. One class of problems investigated in this project involved a pair of laser beams crossing in a plasma flow. Under certain conditions, energy can be transferred from one beam to the other via a resonant interaction with an ion acoustic wave in the crossing region. AMR provides an

Simulation of the Atmospheric Boundary Layer for Wind Energy Applications

Science.gov (United States)

Marjanovic, Nikola

Energy production from wind is an increasingly important component of overall global power generation, and will likely continue to gain an even greater share of electricity production as world governments attempt to mitigate climate change and wind energy production costs decrease. Wind energy generation depends on wind speed, which is greatly influenced by local and synoptic environmental forcings. Synoptic forcing, such as a cold frontal passage, exists on a large spatial scale while local forcing manifests itself on a much smaller scale and could result from topographic effects or land-surface heat fluxes. Synoptic forcing, if strong enough, may suppress the effects of generally weaker local forcing. At the even smaller scale of a wind farm, upstream turbines generate wakes that decrease the wind speed and increase the atmospheric turbulence at the downwind turbines, thereby reducing power production and increasing fatigue loading that may damage turbine components, respectively. Simulation of atmospheric processes that span a considerable range of spatial and temporal scales is essential to improve wind energy forecasting, wind turbine siting, turbine maintenance scheduling, and wind turbine design. Mesoscale atmospheric models predict atmospheric conditions using observed data, for a wide range of meteorological applications across scales from thousands of kilometers to hundreds of meters. Mesoscale models include parameterizations for the major atmospheric physical processes that modulate wind speed and turbulence dynamics, such as cloud evolution and surface-atmosphere interactions. The Weather Research and Forecasting (WRF) model is used in this dissertation to investigate the effects of model parameters on wind energy forecasting. WRF is used for case study simulations at two West Coast North American wind farms, one with simple and one with complex terrain, during both synoptically and locally-driven weather events. The model's performance with different
A tool for simulating parallel branch-and-bound methods

Science.gov (United States)

Golubeva, Yana; Orlov, Yury; Posypkin, Mikhail

2016-01-01

The Branch-and-Bound method is known as one of the most powerful but very resource consuming global optimization methods. Parallel and distributed computing can efficiently cope with this issue. The major difficulty in parallel B&B method is the need for dynamic load redistribution. Therefore design and study of load balancing algorithms is a separate and very important research topic. This paper presents a tool for simulating parallel Branchand-Bound method. The simulator allows one to run load balancing algorithms with various numbers of processors, sizes of the search tree, the characteristics of the supercomputer's interconnect thereby fostering deep study of load distribution strategies. The process of resolution of the optimization problem by B&B method is replaced by a stochastic branching process. Data exchanges are modeled using the concept of logical time. The user friendly graphical interface to the simulator provides efficient visualization and convenient performance analysis.
Entry, concentration and market efficiency: A simulation of the PJM energy market

Science.gov (United States)

Harvill, Terry

The rapid and substantial expansion of the PJM energy market during 2004 and 2005 provides a unique opportunity to test the theory of market concentration and its effect on market efficiency. With ten years of operational experience, the PJM energy market is uniquely suited to test the theories of market concentration and efficiency in a natural experiment. This research tests the hypothesis that, for a given number of generating units in the industry, system marginal price will be a decreasing function of the number of owners or generators controlling the units (i.e., the industry concentration ratio). Market simulations are utilized to assess price-cost markups in the PJM energy market during three distinct periods of expansion: (1) pre-Commonwealth Edison integration, (2) pre-American Electric Power (AEP), Dayton Power and Light (DPL), Duquesne Light (Duquesne), and Dominion Virginia Power (Dominion) integration, and (3) post-AFT, DPL. Duquesne, and Dominion Integration. The results of the market simulations for the May 1 to August 31 periods for 2003, 2004, and 2005, indicate that the performance of the market improved with the addition of new market participants in 2004 and 2005. The results of the simulation indicate that the load-weighted Lerner index decreased to -3.70 percent in 2005 from 0.92 percent in 2003. Clearly, the addition of Commonwealth Edison in 2004 significantly increased constraints within the PJM energy market and likely impacted the observed prices in PJM during 2004 due to the lack of a significant link to the other PJM market participants. This deficiency was address in 2005 with the addition of American Electric Power. The market simulations also highlight the prevalence of computed negative markups in the simulation results. Many of the off-peak periods in particular are characterized by negative markups where the expected marginal cost exceeds the observed price. Unit commitment constraints are believed to largely account for these
Analytical simulation of the cantilever-type energy harvester

Directory of Open Access Journals (Sweden)

Jie Mei

2016-01-01

Full Text Available This article describes an analytical model of the cantilever-type energy harvester based on Euler–Bernoulli’s beam theory. Starting from the Hamiltonian form of total energy equation, the bending mode shapes and electromechanical dynamic equations are derived. By solving the constitutive electromechanical dynamic equation, the frequency transfer function of output voltage and power can be obtained. Through a case study of a unimorph piezoelectric energy harvester, this analytical modeling method has been validated by the finite element method.
Radio-detection of ultra-high energy cosmic rays. Analysis, simulation and interpretation

International Nuclear Information System (INIS)

Marin, V.

2011-01-01

Despite the use of giant detectors suitable for low flux beyond 1018 eV, the origin of ultra energy cosmic rays, remains unclear. In the 60', the radio-detection of air shower is proposed as a complementary technique to the ground particle detection and to the fluorescence method. A revival of this technique took place in the 2000's in particular with CODALEMA experiment. The first results show both a strong dependence of the signal to the geomagnetic field and a strong correlation between energy estimated by the radio-detectors and by particle detectors. The new generation of autonomous detectors created by the CODALEMA collaboration indicates that it is now possible to detect air showers autonomously. Due to the expected performances (a nearly 100% duty cycle, a signal generated by the complete shower, simplicity and low cost of a detector), it is possible to consider to deploy this technique for the future large arrays. In order to interpret experimental data, a simulation tool, SELFAS, is developed in this wok. This simulation code allowed us to highlight the existence of a second radio-emission mechanism. A first interpretation of the longitudinal profile as an observable of a privileged instant of the shower development is also proposed, which could give an estimation of the nature of the primary. (author)
Real time simulation method for fast breeder reactors dynamics

International Nuclear Information System (INIS)

Miki, Tetsushi; Mineo, Yoshiyuki; Ogino, Takamichi; Kishida, Koji; Furuichi, Kenji.

1985-01-01

The development of multi-purpose real time simulator models with suitable plant dynamics was made; these models can be used not only in training operators but also in designing control systems, operation sequences and many other items which must be studied for the development of new type reactors. The prototype fast breeder reactor ''Monju'' is taken as an example. Analysis is made on various factors affecting the accuracy and computer load of its dynamic simulation. A method is presented which determines the optimum number of nodes in distributed systems and time steps. The oscillations due to the numerical instability are observed in the dynamic simulation of evaporators with a small number of nodes, and a method to cancel these oscillations is proposed. It has been verified through the development of plant dynamics simulation codes that these methods can provide efficient real time dynamics models of fast breeder reactors. (author)
A Simulation Framework for Optimal Energy Storage Sizing

Directory of Open Access Journals (Sweden)

Carlos Suazo-Martínez

2014-05-01

Full Text Available Despite the increasing interest in Energy Storage Systems (ESS, quantification of their technical and economical benefits remains a challenge. To assess the use of ESS, a simulation approach for ESS optimal sizing is presented. The algorithm is based on an adapted Unit Commitment, including ESS operational constraints, and the use of high performance computing (HPC. Multiple short-term simulations are carried out within a multiple year horizon. Evaluation is performed for Chile's Northern Interconnected Power System (SING. The authors show that a single year evaluation could lead to sub-optimal results when evaluating optimal ESS size. Hence, it is advisable to perform long-term evaluations of ESS. Additionally, the importance of detailed simulation for adequate assessment of ESS contributions and to fully capture storage value is also discussed. Furthermore, the robustness of the optimal sizing approach is evaluated by means of a sensitivity analyses. The results suggest that regulatory frameworks should recognize multiple value streams from storage in order to encourage greater ESS integration.
Building energy simulation using multi-years and typical meteorological years in different climates

International Nuclear Information System (INIS)

Yang Liu; Lam, Joseph C.; Liu Jiaping; Tsang, C.L.

2008-01-01

Detailed hourly energy simulation was conducted for office buildings in the five major climate zones - severe cold, cold, hot summer and cold winter, mild and hot summer and warm winter - in China using multi-year (1971-2000) weather databases as well as typical meteorological years (TMY). The primary aim was to compare the energy simulation results from the TMY with those from individual years and their long term means. A total of 154 simulation runs were performed. Building heating and cooling loads, their components and energy use for heating, ventilation and air-conditioning were analysed. Predicted monthly load and energy consumption profiles from the TMY tended to follow the long term mean quite closely. Mean bias errors ranged from -4.3% in Guangzhou to 0% in Beijing and root-mean-square errors from 3% in Harbin to 5.4% in Guangzhou. These percentages were not always the smallest compared with the 30 individual years, however, they are at the lower end of the percentage error ranges. This paper presents the work and its findings
Automatic generation and simulation of urban building energy models based on city datasets for city-scale building retrofit analysis

International Nuclear Information System (INIS)

Chen, Yixing; Hong, Tianzhen; Piette, Mary Ann

2017-01-01

Highlights: •Developed methods and used data models to integrate city’s public building records. •Shading from neighborhood buildings strongly influences urban building performance. •A case study demonstrated the workflow, simulation and analysis of building retrofits. •CityBES retrofit analysis feature provides actionable information for decision making. •Discussed significance and challenges of urban building energy modeling. -- Abstract: 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 of 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
Numerical simulation of 2D ablation profile in CCI-2 experiment by moving particle semi-implicit method

Energy Technology Data Exchange (ETDEWEB)

Chai, Penghui, E-mail: phchai@vis.t.u-tokyo.ac.jp; Kondo, Masahiro; Erkan, Nejdet; Okamoto, Koji

2016-05-15

Highlights: • Multiphysics models were developed based on Moving Particle Semi-implicit method. • Mixing process, chemical reaction can be simulated in MCCI calculation. • CCI-2 experiment was simulated to validate the models. • Simulation and experimental results for sidewall ablation agree well. • Simulation results confirm the rapid erosion phenomenon observed in the experiment. - Abstract: Numerous experiments have been performed to explore the mechanisms of molten core-concrete interaction (MCCI) phenomena since the 1980s. However, previous experimental results show that uncertainties pertaining to several aspects such as the mixing process and crust behavior remain. To explore the mechanism governing such aspects, as well as to predict MCCI behavior in real severe accident events, a number of simulation codes have been developed for process calculations. However, uncertainties exist among the codes because of the use of different empirical models. In this study, a new computational code is developed using multiphysics models to simulate MCCI phenomena based on the moving particle semi-implicit (MPS) method. Momentum and energy equations are used to solve the velocity and temperature fields, and multiphysics models are developed on the basis of the basic MPS method. The CCI-2 experiment is simulated by applying the developed code. With respect to sidewall ablation, good agreement is observed between the simulation and experimental results. However, axial ablation is slower in the simulation, which is probably due to the underestimation of the enhancement effect of heat transfer provided by the moving bubbles at the bottom. In addition, the simulation results confirm the rapid erosion phenomenon observed in the experiment, which in the numerical simulation is explained by solutal convection provided by the liquid concrete at the corium/concrete interface. The results of the comparison of different model combinations show the effect of each
Evaluation of CFD Methods for Simulation of Two-Phase Boiling Flow Phenomena in a Helical Coil Steam Generator

Energy Technology Data Exchange (ETDEWEB)

Pointer, William David [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Shaver, Dillon [Argonne National Lab. (ANL), Argonne, IL (United States); Liu, Yang [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Vegendla, Prasad [Argonne National Lab. (ANL), Argonne, IL (United States); Tentner, Adrian [Argonne National Lab. (ANL), Argonne, IL (United States)

2016-09-30

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 fluid 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.
US Clean Energy Sector and the Opportunity for Modeling and Simulation

Science.gov (United States)

Inge, Carole Cameron

2011-01-01

The following paper sets forth the current understanding of the US clean energy demand and opportunity. As clean energy systems come online and technology is developed, modeling and simulation of these complex energy programs provides an untapped business opportunity. The US Department of Defense provides a great venue for developing new technology in the energy sector because it is demanding lower fuel costs, more energy efficiencies in its buildings and bases, and overall improvements in its carbon footprint. These issues coupled with the security issues faced by foreign dependence on oil will soon bring more clean energy innovations to the forefront (lighter batteries for soldiers, alternative fuel for jets, energy storage systems for ships, etc).
Plasma simulations using the Car-Parrinello method

International Nuclear Information System (INIS)

Clerouin, J.; Zerah, G.; Benisti, D.; Hansen, J.P.

1990-01-01

A simplified version of the Car-Parrinello method, based on the Thomas-Fermi (local density) functional for the electrons, is adapted to the simulation of the ionic dynamics in dense plasmas. The method is illustrated by an explicit application to a degenerate one-dimensional hydrogen plasma
Non-analogue Monte Carlo method, application to neutron simulation; Methode de Monte Carlo non analogue, application a la simulation des neutrons

Energy Technology Data Exchange (ETDEWEB)

Morillon, B.

1996-12-31

With most of the traditional and contemporary techniques, it is still impossible to solve the transport equation if one takes into account a fully detailed geometry and if one studies precisely the interactions between particles and matters. Only the Monte Carlo method offers such a possibility. However with significant attenuation, the natural simulation remains inefficient: it becomes necessary to use biasing techniques where the solution of the adjoint transport equation is essential. The Monte Carlo code Tripoli has been using such techniques successfully for a long time with different approximate adjoint solutions: these methods require from the user to find out some parameters. If this parameters are not optimal or nearly optimal, the biases simulations may bring about small figures of merit. This paper presents a description of the most important biasing techniques of the Monte Carlo code Tripoli ; then we show how to calculate the importance function for general geometry with multigroup cases. We present a completely automatic biasing technique where the parameters of the biased simulation are deduced from the solution of the adjoint transport equation calculated by collision probabilities. In this study we shall estimate the importance function through collision probabilities method and we shall evaluate its possibilities thanks to a Monte Carlo calculation. We compare different biased simulations with the importance function calculated by collision probabilities for one-group and multigroup problems. We have run simulations with new biasing method for one-group transport problems with isotropic shocks and for multigroup problems with anisotropic shocks. The results show that for the one-group and homogeneous geometry transport problems the method is quite optimal without splitting and russian roulette technique but for the multigroup and heterogeneous X-Y geometry ones the figures of merit are higher if we add splitting and russian roulette technique.
Simulation of the Interaction of X-rays with a Gas in an Ionization Chamber by the Monte Carlo Method

International Nuclear Information System (INIS)

Grau Carles, A.; Garcia Gomez-Tejedor, G.

2001-01-01

The final objective of any ionization chamber is the measurement of the energy amount or radiation dose absorbed by the gas into the chamber. The final value depends on the composition of the gas, its density and temperature, the ionization chamber geometry, and type and intensity of the radiation. We describe a Monte Carlo simulation method, which allows one to compute the dose absorbed by the gas for a X-ray beam. Verification of model has been carried out by simulating the attenuation of standard X-ray radiation through the half value layers established in the ISO 4037 report, while assuming a Weibull type energy distribution for the incident photons. (Author) 6 refs
Energy dependent track structure parametrizations for protons and carbon ions based on nano-metric simulations

International Nuclear Information System (INIS)

Frauke, A.; Wilkens, J.J.; Villagrasa, C.; Rabus, H.

2015-01-01

The BioQuaRT project within the European Metrology Research Programme aims at correlating ion track structure characteristics with the biological effects of radiation and develops measurement and simulation techniques for determining ion track structure on different length scales from about 2 nm to about 10 μm. Within this framework, we investigate methods to translate track-structure quantities derived on a nanometer scale to macroscopic dimensions. Input data sets were generated by simulations of ion tracks of protons and carbon ions in liquid water using the Geant-4 Monte Carlo tool-kit with the Geant-4-DNA processes. Based on the energy transfer points - recorded with nanometer resolution - we investigated parametrizations of overall properties of ion track structure. Three different track structure parametrizations have been developed using the distances to the 10 next neighbouring ionizations, the radial energy distribution and ionisation cluster size distributions. These parametrizations of nanometer-scale track structure build a basis for deriving biologically relevant mean values which are essential in the clinical situation where each voxel is exposed to a mixed radiation field. (authors)
Simulation of granular and gas-solid flows using discrete element method

Science.gov (United States)

Boyalakuntla, Dhanunjay S.

2003-10-01

In recent years there has been increased research activity in the experimental and numerical study of gas-solid flows. Flows of this type have numerous applications in the energy, pharmaceuticals, and chemicals process industries. Typical applications include pulverized coal combustion, flow and heat transfer in bubbling and circulating fluidized beds, hopper and chute flows, pneumatic transport of pharmaceutical powders and pellets, and many more. The present work addresses the study of gas-solid flows using computational fluid dynamics (CFD) techniques and discrete element simulation methods (DES) combined. Many previous studies of coupled gas-solid flows have been performed assuming the solid phase as a continuum with averaged properties and treating the gas-solid flow as constituting of interpenetrating continua. Instead, in the present work, the gas phase flow is simulated using continuum theory and the solid phase flow is simulated using DES. DES treats each solid particle individually, thus accounting for its dynamics due to particle-particle interactions, particle-wall interactions as well as fluid drag and buoyancy. The present work involves developing efficient DES methods for dense granular flow and coupling this simulation to continuum simulations of the gas phase flow. Simulations have been performed to observe pure granular behavior in vibrating beds. Benchmark cases have been simulated and the results obtained match the published literature. The dimensionless acceleration amplitude and the bed height are the parameters governing bed behavior. Various interesting behaviors such as heaping, round and cusp surface standing waves, as well as kinks, have been observed for different values of the acceleration amplitude for a given bed height. Furthermore, binary granular mixtures (granular mixtures with two particle sizes) in a vibrated bed have also been studied. Gas-solid flow simulations have been performed to study fluidized beds. Benchmark 2D
Advancement of DOE's EnergyPlus Building Energy Simulation Payment

Energy Technology Data Exchange (ETDEWEB)

Gu, Lixing [Florida Solar Energy Center, Cocoa, FL (United States); Shirey, Don [Florida Solar Energy Center, Cocoa, FL (United States); Raustad, Richard [Florida Solar Energy Center, Cocoa, FL (United States); Nigusse, Bereket [Florida Solar Energy Center, Cocoa, FL (United States); Sharma, Chandan [Florida Solar Energy Center, Cocoa, FL (United States); Lawrie, Linda [DHL Consulting, Bonn (Germany); Strand, Rick [Univ. of Illinois, Champaign, IL (United States); Pedersen, Curt [COPA, Panama City (Panama); Fisher, Dan [Oklahoma State Univ., Stillwater, OK (United States); Lee, Edwin [Oklahoma State Univ., Stillwater, OK (United States); Witte, Mike [GARD Analytics, Arlington Heights, IL (United States); Glazer, Jason [GARD Analytics, Arlington Heights, IL (United States); Barnaby, Chip [Wrightsoft, Lexington, MA (United States)

2011-09-30

significantly under this project, more enhancements are needed for further improvement to ensure that EnergyPlus is able to simulate the latest technologies and perform desired HAVC system operations for the development of next generation HVAC systems. Additional development will be performed under a new 5-year project managed by the National Renewable Energy Laboratory.
A New Model to Simulate Energy Performance of VRF Systems

Energy Technology Data Exchange (ETDEWEB)

Hong, Tianzhen; Pang, Xiufeng; Schetrit, Oren; Wang, Liping; Kasahara, Shinichi; Yura, Yoshinori; Hinokuma, Ryohei

2014-03-30

This paper presents a new model to simulate energy performance of variable refrigerant flow (VRF) systems in heat pump operation mode (either cooling or heating is provided but not simultaneously). The main improvement of the new model is the introduction of the evaporating and condensing temperature in the indoor and outdoor unit capacity modifier functions. The independent variables in the capacity modifier functions of the existing VRF model in EnergyPlus are mainly room wet-bulb temperature and outdoor dry-bulb temperature in cooling mode and room dry-bulb temperature and outdoor wet-bulb temperature in heating mode. The new approach allows compliance with different specifications of each indoor unit so that the modeling accuracy is improved. The new VRF model was implemented in a custom version of EnergyPlus 7.2. This paper first describes the algorithm for the new VRF model, which is then used to simulate the energy performance of a VRF system in a Prototype House in California that complies with the requirements of Title 24 ? the California Building Energy Efficiency Standards. The VRF system performance is then compared with three other types of HVAC systems: the Title 24-2005 Baseline system, the traditional High Efficiency system, and the EnergyStar Heat Pump system in three typical California climates: Sunnyvale, Pasadena and Fresno. Calculated energy savings from the VRF systems are significant. The HVAC site energy savings range from 51 to 85percent, while the TDV (Time Dependent Valuation) energy savings range from 31 to 66percent compared to the Title 24 Baseline Systems across the three climates. The largest energy savings are in Fresno climate followed by Sunnyvale and Pasadena. The paper discusses various characteristics of the VRF systems contributing to the energy savings. It should be noted that these savings are calculated using the Title 24 prototype House D under standard operating conditions. Actual performance of the VRF systems for real
Fast scattering simulation tool for multi-energy x-ray imaging

Energy Technology Data Exchange (ETDEWEB)

Sossin, A., E-mail: artur.sossin@cea.fr [CEA-LETI MINATEC Grenoble, F-38054 Grenoble (France); Tabary, J.; Rebuffel, V. [CEA-LETI MINATEC Grenoble, F-38054 Grenoble (France); Létang, J.M.; Freud, N. [Université de Lyon, CREATIS, CNRS UMR5220, Inserm U1044, INSA-Lyon, Université Claude Bernard Lyon 1, Centre Léon Bérard (France); Verger, L. [CEA-LETI MINATEC Grenoble, F-38054 Grenoble (France)

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 preliminary layout and PIC simulations of the time resolved beam energy spectrum measurement for DRAGON-I

International Nuclear Information System (INIS)

Liao Shuqing; Zhang Kaizhi; Shi Jingshui

2010-01-01

The time resolved beam energy spectrum for DRAGON-I can be measured with a new method which is named RBS (Rotating Beam in Solenoid). The beam energy spectrum is determined by measuring the beam rotation angle and its expansion width at the exit of DRAGON-I. The rotation beam is shaped by a slit at the exit of DRAGON-I, then rotated in the magnetic field of the solenoids and the resulted beamlet is measured by the Cherenkov screen. The beam motion in the solenoids is simulated by PARMELA and the relationships between the beam rotation angle's expansion width and the beam energy spread, emittance are discussed. The measurement error is also discussed in this paper. (authors)
Energy Yield Potential Estimation Using Marine Current Turbine Simulations for the Bosphorus

DEFF Research Database (Denmark)

Yazicioglu, Hasan; Tunc, K. M. Murat; Ozbek, Muammer

2017-01-01

. The differences in elevation and salinity ratios between these two seas cause strong underwater currents. Depending on the morphology of the canal the speed of the flow varies and at some specific locations the energy intensity reaches to sufficient levels where electricity generation by marine current turbines...... becomes economically feasible. In this study, several simulations are performed for a 10 MW marine turbine farm/ cluster whose location is selected by taking into account several factors such as the canal morphology, current speed and passage of vessels. 360 different simulations are performed for 15...... within the selected region, the analyses are performed for three different flow speeds corresponding to 10 % increase and decrease in the average value. For each simulation the annual energy yield and cluster efficiency are calculated....
WINS. Market Simulation Tool for Facilitating Wind Energy Integration

Energy Technology Data Exchange (ETDEWEB)

Shahidehpour, Mohammad [Illinois Inst. of Technology, Chicago, IL (United States)

2012-10-30

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 practices 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
Methods for coupling radiation, ion, and electron energies in grey Implicit Monte Carlo

International Nuclear Information System (INIS)

Evans, T.M.; Densmore, J.D.

2007-01-01

We present three methods for extending the Implicit Monte Carlo (IMC) method to treat the time-evolution of coupled radiation, electron, and ion energies. The first method splits the ion and electron coupling and conduction from the standard IMC radiation-transport process. The second method recasts the IMC equations such that part of the coupling is treated during the Monte Carlo calculation. The third method treats all of the coupling and conduction in the Monte Carlo simulation. We apply modified equation analysis (MEA) to simplified forms of each method that neglects the errors in the conduction terms. Through MEA we show that the third method is theoretically the most accurate. We demonstrate the effectiveness of each method on a series of 0-dimensional, nonlinear benchmark problems where the accuracy of the third method is shown to be up to ten times greater than the other coupling methods for selected calculations
A tool for simulating parallel branch-and-bound methods

Directory of Open Access Journals (Sweden)

Golubeva Yana

2016-01-01

Full Text Available The Branch-and-Bound method is known as one of the most powerful but very resource consuming global optimization methods. Parallel and distributed computing can efficiently cope with this issue. The major difficulty in parallel B&B method is the need for dynamic load redistribution. Therefore design and study of load balancing algorithms is a separate and very important research topic. This paper presents a tool for simulating parallel Branchand-Bound method. The simulator allows one to run load balancing algorithms with various numbers of processors, sizes of the search tree, the characteristics of the supercomputer’s interconnect thereby fostering deep study of load distribution strategies. The process of resolution of the optimization problem by B&B method is replaced by a stochastic branching process. Data exchanges are modeled using the concept of logical time. The user friendly graphical interface to the simulator provides efficient visualization and convenient performance analysis.
Simulation of core-level binding energy shifts in germanium-doped lead telluride crystals

International Nuclear Information System (INIS)

Zyubin, A.S.; Dedyulin, S.N.; Yashina, L.V.; Shtanov, V.I.

2007-01-01

To simulate the changes in core-level binding energies in germanium-doped lead telluride, cluster calculations of the changes in the electrostatic potential at the corresponding centers have been performed. Different locations of the Ge atom in the crystal bulk have been considered: near vacancies, near another dopant site, and near the surface. For calculating the potential in the clusters that model the bulk and the surface of the lead telluride crystal (c-PbTe), the electron density obtained in the framework of the Hartree-Fock and hybrid density functional theory (DFT) methods has been used [ru
Simulation of plume dynamics by the Lattice Boltzmann Method

Science.gov (United States)

Mora, Peter; Yuen, David A.

2017-09-01

The Lattice Boltzmann Method (LBM) is a semi-microscopic method to simulate fluid mechanics by modelling distributions of particles moving and colliding on a lattice. We present 2-D simulations using the LBM of a fluid in a rectangular box being heated from below, and cooled from above, with a Rayleigh of Ra = 108, similar to current estimates of the Earth's mantle, and a Prandtl number of 5000. At this Prandtl number, the flow is found to be in the non-inertial regime where the inertial terms denoted I ≪ 1. Hence, the simulations presented lie within the regime of relevance for geodynamical problems. We obtain narrow upwelling plumes with mushroom heads and chutes of downwelling fluid as expected of a flow in the non-inertial regime. The method developed demonstrates that the LBM has great potential for simulating thermal convection and plume dynamics relevant to geodynamics, albeit with some limitations.
Simulation model for wind energy storage systems. Volume I. Technical report. [SIMWEST code

Energy Technology Data Exchange (ETDEWEB)

Warren, A.W.; Edsinger, R.W.; Chan, Y.K.

1977-08-01

The effort developed a comprehensive computer program for the modeling of wind energy/storage systems utilizing any combination of five types of storage (pumped hydro, battery, thermal, flywheel and pneumatic). An acronym for the program is SIMWEST (Simulation Model for Wind Energy Storage). The level of detail of SIMWEST is consistent with a role of evaluating the economic feasibility as well as the general performance of wind energy systems. The software package consists of two basic programs and a library of system, environmental, and load components. Volume I gives a brief overview of the SIMWEST program and describes the two NASA defined simulation studies.
Novel Methods for Electromagnetic Simulation and Design

Science.gov (United States)

2016-08-03

modeling software that can handle complicated, electrically large objects in a manner that is sufficiently fast to allow design by simulation. 15. SUBJECT...electrically large objects in a manner that is sufficiently fast to allow design by simulation. We also developed new methods for scattering from cavities in a...basis for high fidelity modeling software that can handle complicated, electrically large objects in a manner that is sufficiently fast to allow
Scatter correction using a primary modulator for dual energy digital radiography: A Monte Carlo simulation study

Science.gov (United States)

Jo, Byung-Du; Lee, Young-Jin; Kim, Dae-Hong; Kim, Hee-Joung

2014-08-01

In conventional digital radiography (DR) using a dual energy subtraction technique, a significant fraction of the detected photons are scattered within the body, making up the scatter component. Scattered radiation can significantly deteriorate image quality in diagnostic X-ray imaging systems. Various methods of scatter correction, including both measurement- and non-measurement-based methods, have been proposed in the past. Both methods can reduce scatter artifacts in images. However, non-measurement-based methods require a homogeneous object and have insufficient scatter component correction. Therefore, we employed a measurement-based method to correct for the scatter component of inhomogeneous objects from dual energy DR (DEDR) images. We performed a simulation study using a Monte Carlo simulation with a primary modulator, which is a measurement-based method for the DEDR system. The primary modulator, which has a checkerboard pattern, was used to modulate the primary radiation. Cylindrical phantoms of variable size were used to quantify the imaging performance. For scatter estimates, we used discrete Fourier transform filtering, e.g., a Gaussian low-high pass filter with a cut-off frequency. The primary modulation method was evaluated using a cylindrical phantom in the DEDR system. The scatter components were accurately removed using a primary modulator. When the results acquired with scatter correction and without scatter correction were compared, the average contrast-to-noise ratio (CNR) with the correction was 1.35 times higher than that obtained without the correction, and the average root mean square error (RMSE) with the correction was 38.00% better than that without the correction. In the subtraction study, the average CNR with the correction was 2.04 (aluminum subtraction) and 1.38 (polymethyl methacrylate (PMMA) subtraction) times higher than that obtained without the correction. The analysis demonstrated the accuracy of the scatter correction and the
Atom probe tomography simulations and density functional theory calculations of bonding energies in Cu3Au

KAUST Repository

Boll, Torben; Zhu, Zhiyong; Al-Kassab, Talaat; Schwingenschlö gl, Udo

2012-01-01

In this article the Cu-Au binding energy in Cu3Au is determined by comparing experimental atom probe tomography (APT) results to simulations. The resulting bonding energy is supported by density functional theory calculations. The APT simulations
A hybrid multiscale kinetic Monte Carlo method for simulation of copper electrodeposition

International Nuclear Information System (INIS)

Zheng Zheming; Stephens, Ryan M.; Braatz, Richard D.; Alkire, Richard C.; Petzold, Linda R.

2008-01-01

A hybrid multiscale kinetic Monte Carlo (HMKMC) method for speeding up the simulation of copper electrodeposition is presented. The fast diffusion events are simulated deterministically with a heterogeneous diffusion model which considers site-blocking effects of additives. Chemical reactions are simulated by an accelerated (tau-leaping) method for discrete stochastic simulation which adaptively selects exact discrete stochastic simulation for the appropriate reaction whenever that is necessary. The HMKMC method is seen to be accurate and highly efficient
Simulation of energy- efficient building prototype using different insulating materials

Science.gov (United States)

Ouhaibi, Salma; Belouaggadia, Naoual; Lbibb, Rachid; Ezzine, Mohammed

2018-05-01

The objective of this work is to analyze the energetic efficiency of an individual building including an area of 130 m2 multi-zone, located in the region of FEZ which is characterized by a very hot and dry climate in summer and a quite cold one in winter, by incorporating insulating materials. This study was performed using TRNSYS V16 simulation software during a typical year of the FEZ region. Our simulation consists in developing a comparative study of two types of polystyrene and silica-aerogel insulation materials, in order to determine the best thermal performance. The results show that the thermal insulation of the building envelope is among the most effective solutions that give a significant reduction in energy requirements. Similarly, the use of silica-aerogels gives a good thermal performance, and therefore a good energy gain.
Wind Energy System Time-domain (WEST) analyzers using hybrid simulation techniques

Science.gov (United States)

Hoffman, J. A.

1979-01-01

Two stand-alone analyzers constructed for real time simulation of the complex dynamic characteristics of horizontal-axis wind energy systems are described. Mathematical models for an aeroelastic rotor, including nonlinear aerodynamic and elastic loads, are implemented with high speed digital and analog circuitry. Models for elastic supports, a power train, a control system, and a rotor gimbal system are also included. Limited correlation efforts show good comparisons between results produced by the analyzers and results produced by a large digital simulation. The digital simulation results correlate well with test data.
A novel MPPT method for enhancing energy conversion efficiency taking power smoothing into account

International Nuclear Information System (INIS)

Liu, Jizhen; Meng, Hongmin; Hu, Yang; Lin, Zhongwei; Wang, Wei

2015-01-01

Highlights: • We discuss the disadvantages of conventional OTC MPPT method. • We study the relationship between enhancing efficiency and power smoothing. • The conversion efficiency is enhanced and the volatility of power is suppressed. • Small signal analysis is used to verify the effectiveness of proposed method. - Abstract: With the increasing capacity of wind energy conversion system (WECS), the rotational inertia of wind turbine is becoming larger. And the efficiency of energy conversion is significantly reduced by the large inertia. This paper proposes a novel maximum power point tracking (MPPT) method to enhance the efficiency of energy conversion for large-scale wind turbine. Since improving the efficiency may increase the fluctuations of output power, power smoothing is considered as the second control objective. A T-S fuzzy inference system (FIS) is adapted to reduce the fluctuations according to the volatility of wind speed and accelerated rotor speed by regulating the compensation gain. To verify the effectiveness, stability and good dynamic performance of the new method, mechanism analyses, small signal analyses, and simulation studies are carried out based on doubly-fed induction generator (DFIG) wind turbine, respectively. Study results show that both the response speed and the efficiency of proposed method are increased. In addition, the extra fluctuations of output power caused by the high efficiency are reduced effectively by the proposed method with FIS
Simulation methods with extended stability for stiff biochemical Kinetics

Directory of Open Access Journals (Sweden)

Rué Pau

2010-08-01

Full Text Available Abstract Background With increasing computer power, simulating the dynamics of complex systems in chemistry and biology is becoming increasingly routine. The modelling of individual reactions in (biochemical systems involves a large number of random events that can be simulated by the stochastic simulation algorithm (SSA. The key quantity is the step size, or waiting time, τ, whose value inversely depends on the size of the propensities of the different channel reactions and which needs to be re-evaluated after every firing event. Such a discrete event simulation may be extremely expensive, in particular for stiff systems where τ can be very short due to the fast kinetics of some of the channel reactions. Several alternative methods have been put forward to increase the integration step size. The so-called τ-leap approach takes a larger step size by allowing all the reactions to fire, from a Poisson or Binomial distribution, within that step. Although the expected value for the different species in the reactive system is maintained with respect to more precise methods, the variance at steady state can suffer from large errors as τ grows. Results In this paper we extend Poisson τ-leap methods to a general class of Runge-Kutta (RK τ-leap methods. We show that with the proper selection of the coefficients, the variance of the extended τ-leap can be well-behaved, leading to significantly larger step sizes. Conclusions The benefit of adapting the extended method to the use of RK frameworks is clear in terms of speed of calculation, as the number of evaluations of the Poisson distribution is still one set per time step, as in the original τ-leap method. The approach paves the way to explore new multiscale methods to simulate (biochemical systems.
A nondissipative simulation method for the drift kinetic equation

International Nuclear Information System (INIS)

Watanabe, Tomo-Hiko; Sugama, Hideo; Sato, Tetsuya

2001-07-01

With the aim to study the ion temperature gradient (ITG) driven turbulence, a nondissipative kinetic simulation scheme is developed and comprehensively benchmarked. The new simulation method preserving the time-reversibility of basic kinetic equations can successfully reproduce the analytical solutions of asymmetric three-mode ITG equations which are extended to provide a more general reference for benchmarking than the previous work [T.-H. Watanabe, H. Sugama, and T. Sato: Phys. Plasmas 7 (2000) 984]. It is also applied to a dissipative three-mode system, and shows a good agreement with the analytical solution. The nondissipative simulation result of the ITG turbulence accurately satisfies the entropy balance equation. Usefulness of the nondissipative method for the drift kinetic simulations is confirmed in comparisons with other dissipative schemes. (author)
Operational simulation, design and management of decentralized energy systems; Betriebliche Modellierung, Auslegung und Management von dezentralen Energiesystemen

Energy Technology Data Exchange (ETDEWEB)

Matics, J.

2007-06-28

Chapter 2 describes the worldwide increase of primary energy consumption, which is expected in coming decades and results in possible solutions of a decentralised energy supply that is mainly based upon renewable energy carriers and the use of cogeneration systems. Chapter 3 shows the characteristics of decentralised system components that have been investigated in the frame of this research work as well as the resulting model library to depict the operational performance of the individual components and their mutual influence. A detailed dynamic simulation of a complete fuel cell system based on a steam reformer including the concept of local and superordinate control circuits is presented in chapter 4. Chapter 5 includes the integrated concepts for the intelligent and adaptable management of complex decentralised energy systems as well as a description of their implementation. Apart from the applied metaheuristic optimization methods the adaptable fuzzy-system, used in this case, is presented. The components of the model library of decentralised system components (chapter 3), the dynamic simulation of a complete fuel cell system based on a reformer (chapter 4), as well as the intelligent and adaptable plant management (chapter 5) are used in chapter 6 to investigate the various decentralised energy systems. The investigation focuses in particular on a) the electricity supply of a one-family home based on photovoltaics including different storage technologies and an increasing degree of energetic independence; b) the operational performance of a wind park with 72 individual plants as well as the combination of flywheel mass storage and wind energy plant; c) the control concepts, which have been developed for a fuel cell test stand based on a steam reformer, and their effects on the operation of the individual components as well as their interaction; d) the use of the developed management modules for the flexible and adaptable operation of a cogeneration system for
Contribution to the modeling and simulation of solar power tower plants using energy analysis

International Nuclear Information System (INIS)

Benammar, S.; Khellaf, A.; Mohammedi, K.

2014-01-01

Highlights: • The solar tower power plant system (STPP) is divided into four main subsystems. • The energy balance of each subsystem has been developed. • A general nonlinear mathematical model of the studied system (STPP) has been presented. • Using numerical optimization methods, the nonlinear mathematical model has been solved. • The obtained results are presented and analyzed. - Abstract: In this paper, a mathematical model based on energy analysis, has been developed for modeling and simulation of solar tower power plants (STPP) performances without energy storage. The STPP system has been divided into four main subsystems: the heliostat field subsystem, the cavity receiver subsystem (tower), the steam generation subsystem and the power cycle subsystem (Rankine cycle). Thermal and thermodynamic models of main subsystems have been developed. A general nonlinear mathematical model of the studied system (STPP) has been presented and solved using numerical optimization methods. The obtained results are presented and analyzed. The effects of the receiver surface temperature and the receiver surface area on the cavity receiver efficiency and the steam mass flow have been investigated. The effects of other parameters, such as the incident heat flux, the absorbed energy and the heat losses from the receiver are also studied. The analysis of these results shows the existence of an optimal receiver efficiency value for each steam mass flow, receiver surface temperature and receiver surface area
Assessment of Cultivation Method for Energy Beet Based on LCA Method

OpenAIRE

Zhang, Chunfeng; Liu, Feng; Zu, Yuangang; Meng, Qingying; Zhu, Baoguo; Wang, Nannan

2014-01-01

In order to establish a supply system for energy resource coupled with the environment, the production technology of sugar beets was explored as a biological energy source. The low-humic andosol as the experimental soil, the panting method was direct planting, and cultivation technique was minimum tillage direct planting method. The control was conventional tillage transplant and no tillage direct planting. The results demonstrated that data revealed that the energy cost of no tillage and a d...

Some links on this page may take you to non-federal websites. Their policies may differ from this site.