Radiography simulation on single-shot dual-spectrum X-ray for cargo inspection system.

PubMed

Gil, Youngmi; Oh, Youngdo; Cho, Moohyun; Namkung, Won

2011-02-01

We propose a method to identify materials in the dual energy X-ray (DeX) inspection system. This method identifies materials by combining information on the relative proportions T of high-energy and low-energy X-rays transmitted through the material, and the ratio R of the attenuation coefficient of the material when high-energy are used to that when low energy X-rays are used. In Monte Carlo N-Particle Transport Code (MCNPX) simulations using the same geometry as that of the real container inspection system, this T vs. R method successfully identified tissue-equivalent plastic and several metals. In further simulations, the single-shot mode of operating the accelerator led to better distinguishing of materials than the dual-shot system. Copyright © 2010 Elsevier Ltd. All rights reserved.

KINETIC ENERGY FROM SUPERNOVA FEEDBACK IN HIGH-RESOLUTION GALAXY SIMULATIONS

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

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

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 10{sup 9} M{sub ⊙} dwarf halo. Wemore » find that in high-density media (≳50 cm{sup −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.« less

Electron dynamics in high energy density plasma bunch generation driven by intense picosecond laser pulse

NASA Astrophysics Data System (ADS)

Li, M.; Yuan, T.; Xu, Y. X.; Luo, S. N.

2018-05-01

When an intense picosecond laser pulse is loaded upon a dense plasma, a high energy density plasma bunch, including electron bunch and ion bunch, can be generated in the target. We simulate this process through one-dimensional particle-in-cell simulation and find that the electron bunch generation is mainly due to a local high energy density electron sphere originated in the plasma skin layer. Once generated the sphere rapidly expands to compress the surrounding electrons and induce high density electron layer, coupled with that, hot electrons are efficiently triggered in the local sphere and traveling in the whole target. Under the compressions of light pressure, forward-running and backward-running hot electrons, a high energy density electron bunch generates. The bunch energy density is as high as TJ/m3 order of magnitude in our conditions, which is significant in laser driven dynamic high pressure generation and may find applications in high energy density physics.

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

NASA Astrophysics Data System (ADS)

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

2016-03-01

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

Using Multistate Reweighting to Rapidly and Efficiently Explore Molecular Simulation Parameters Space for Nonbonded Interactions.

PubMed

Paliwal, Himanshu; Shirts, Michael R

2013-11-12

Multistate reweighting methods such as the multistate Bennett acceptance ratio (MBAR) can predict free energies and expectation values of thermodynamic observables at poorly sampled or unsampled thermodynamic states using simulations performed at only a few sampled states combined with single point energy reevaluations of these samples at the unsampled states. In this study, we demonstrate the power of this general reweighting formalism by exploring the effect of simulation parameters controlling Coulomb and Lennard-Jones cutoffs on free energy calculations and other observables. Using multistate reweighting, we can quickly identify, with very high sensitivity, the computationally least expensive nonbonded parameters required to obtain a specified accuracy in observables compared to the answer obtained using an expensive "gold standard" set of parameters. We specifically examine free energy estimates of three molecular transformations in a benchmark molecular set as well as the enthalpy of vaporization of TIP3P. The results demonstrates the power of this multistate reweighting approach for measuring changes in free energy differences or other estimators with respect to simulation or model parameters with very high precision and/or very low computational effort. The results also help to identify which simulation parameters affect free energy calculations and provide guidance to determine which simulation parameters are both appropriate and computationally efficient in general.

Stochastic annealing simulations of defect interactions among subcascades

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

Heinisch, H.L.; Singh, B.N.

1997-04-01

The effects of the subcascade structure of high energy cascades on the temperature dependencies of annihilation, clustering and free defect production are investigated. The subcascade structure is simulated by closely spaced groups of lower energy MD cascades. The simulation results illustrate the strong influence of the defect configuration existing in the primary damage state on subsequent intracascade evolution. Other significant factors affecting the evolution of the defect distribution are the large differences in mobility and stability of vacancy and interstitial defects and the rapid one-dimensional diffusion of small, glissile interstitial loops produced directly in cascades. Annealing simulations are also performedmore » on high-energy, subcascade-producing cascades generated with the binary collision approximation and calibrated to MD results.« less

Characterization of a long-focal-length polycapillary optic for high-energy x-rays

NASA Astrophysics Data System (ADS)

Cari, Padiyar; Suparmi, -; Padiyar, Sushil D.; Gibson, Walter M.; MacDonald, Carolyn A.; Alexander, Cheryl D.; Joy, Marshall K.; Russell, Christine H.; Chen, Zewu

2000-11-01

Polycapillary fibers and a prototype collector for high energy x rays with a 2 m focal length have been fabricated and characterized. Measurements of a prototype collector, performed in collimating mode, show that the optic has high transmission, good uniformity, and small exit divergence. The transmission as a function of energy was analyzed using an extended single fiber geometrical optic simulation and the result shows that the simulation fits the data fairly well. Scatter transmission and contrast enhancement were measured in focusing mode using a parallel beam input.

The Application of High Energy Resolution Green's Functions to Threat Scenario Simulation

NASA Astrophysics Data System (ADS)

Thoreson, Gregory G.; Schneider, Erich A.

2012-04-01

Radiation detectors installed at key interdiction points provide defense against nuclear smuggling attempts by scanning vehicles and traffic for illicit nuclear material. These hypothetical threat scenarios may be modeled using radiation transport simulations. However, high-fidelity models are computationally intensive. Furthermore, the range of smuggler attributes and detector technologies create a large problem space not easily overcome by brute-force methods. Previous research has demonstrated that decomposing the scenario into independently simulated components using Green's functions can simulate photon detector signals with coarse energy resolution. This paper extends this methodology by presenting physics enhancements and numerical treatments which allow for an arbitrary level of energy resolution for photon transport. As a result, spectroscopic detector signals produced from full forward transport simulations can be replicated while requiring multiple orders of magnitude less computation time.

Computer-Aided Engineering Tools | Water Power | NREL

Science.gov Websites

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

Accelerating the Design of Solar Thermal Fuel Materials through High Throughput Simulations

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

Liu, Y; Grossman, JC

2014-12-01

Solar thermal fuels (STF) store the energy of sunlight, which can then be released later in the form of heat, offering an emission-free and renewable solution for both solar energy conversion and storage. However, this approach is currently limited by the lack of low-cost materials with high energy density and high stability. In this Letter, we present an ab initio high-throughput computational approach to accelerate the design process and allow for searches over a broad class of materials. The high-throughput screening platform we have developed can run through large numbers of molecules composed of earth-abundant elements and identifies possible metastablemore » structures of a given material. Corresponding isomerization enthalpies associated with the metastable structures are then computed. Using this high-throughput simulation approach, we have discovered molecular structures with high isomerization enthalpies that have the potential to be new candidates for high-energy density STF. We have also discovered physical principles to guide further STF materials design through structural analysis. More broadly, our results illustrate the potential of using high-throughput ab initio simulations to design materials that undergo targeted structural transitions.« less

Dual-energy contrast-enhanced digital mammography (DE-CEDM): optimization on digital subtraction with practical x-ray low/high-energy spectra

NASA Astrophysics Data System (ADS)

Chen, Biao; Jing, Zhenxue; Smith, Andrew P.; Parikh, Samir; Parisky, Yuri

2006-03-01

Dual-energy contrast enhanced digital mammography (DE-CEDM), which is based upon the digital subtraction of low/high-energy image pairs acquired before/after the administration of contrast agents, may provide physicians physiologic and morphologic information of breast lesions and help characterize their probability of malignancy. This paper proposes to use only one pair of post-contrast low / high-energy images to obtain digitally subtracted dual-energy contrast-enhanced images with an optimal weighting factor deduced from simulated characteristics of the imaging chain. Based upon our previous CEDM framework, quantitative characteristics of the materials and imaging components in the x-ray imaging chain, including x-ray tube (tungsten) spectrum, filters, breast tissues / lesions, contrast agents (non-ionized iodine solution), and selenium detector, were systemically modeled. Using the base-material (polyethylene-PMMA) decomposition method based on entrance low / high-energy x-ray spectra and breast thickness, the optimal weighting factor was calculated to cancel the contrast between fatty and glandular tissues while enhancing the contrast of iodized lesions. By contrast, previous work determined the optimal weighting factor through either a calibration step or through acquisition of a pre-contrast low/high-energy image pair. Computer simulations were conducted to determine weighting factors, lesions' contrast signal values, and dose levels as functions of x-ray techniques and breast thicknesses. Phantom and clinical feasibility studies were performed on a modified Selenia full field digital mammography system to verify the proposed method and computer-simulated results. The resultant conclusions from the computer simulations and phantom/clinical feasibility studies will be used in the upcoming clinical study.

Measurement and Simulation of the Variation in Proton-Induced Energy Deposition in Large Silicon Diode Arrays

NASA Technical Reports Server (NTRS)

Howe, Christina L.; Weller, Robert A.; Reed, Robert A.; Sierawski, Brian D.; Marshall, Paul W.; Marshall, Cheryl J.; Mendenhall, Marcus H.; Schrimpf, Ronald D.

2007-01-01

The proton induced charge deposition in a well characterized silicon P-i-N focal plane array is analyzed with Monte Carlo based simulations. These simulations include all physical processes, together with pile up, to accurately describe the experimental data. Simulation results reveal important high energy events not easily detected through experiment due to low statistics. The effects of each physical mechanism on the device response is shown for a single proton energy as well as a full proton space flux.

Charge and energy dynamics in photo-excited poly(para-phenylenevinylene) systems

NASA Astrophysics Data System (ADS)

Gisslén, L.; Johansson, A.˚.; Stafström, S.

2004-07-01

We report results from simulations of charge and energy dynamics in poly(para-phenylenevinylene) (PPV) and PPV interacting with C60. The simulations were performed by solving the time-dependent Schrödinger equation and the lattice equation of motion simultaneously and nonadiabatically. The electronic system and the coupling of the electrons to the lattice were described by an extended three-dimensional version of the Su-Schrieffer-Heeger model, which also included an external electric field. Electron and lattice dynamics following electronic excitations at different energies have been simulated. The effect of additional lattice energy was also included in the simulations. Our results show that both exciton diffusion and transitions from high to lower lying excitations are stimulated by increasing the lattice energy. Also field induced charge separation occurs faster if the lattice energy is increased. This separation process is highly nonadiabatic and involves a significant rearrangement of the electron distribution. In the case of PPV coupled to C60, we observe a spontaneous charge separation. The separation time is in this case limited by the local concentration of C60 molecules close to the PPV chain.

A Monte Carlo simulation code for calculating damage and particle transport in solids: The case for electron-bombarded solids for electron energies up to 900 MeV

NASA Astrophysics Data System (ADS)

Yan, Qiang; Shao, Lin

2017-03-01

Current popular Monte Carlo simulation codes for simulating electron bombardment in solids focus primarily on electron trajectories, instead of electron-induced displacements. Here we report a Monte Carol simulation code, DEEPER (damage creation and particle transport in matter), developed for calculating 3-D distributions of displacements produced by electrons of incident energies up to 900 MeV. Electron elastic scattering is calculated by using full-Mott cross sections for high accuracy, and primary-knock-on-atoms (PKAs)-induced damage cascades are modeled using ZBL potential. We compare and show large differences in 3-D distributions of displacements and electrons in electron-irradiated Fe. The distributions of total displacements are similar to that of PKAs at low electron energies. But they are substantially different for higher energy electrons due to the shifting of PKA energy spectra towards higher energies. The study is important to evaluate electron-induced radiation damage, for the applications using high flux electron beams to intentionally introduce defects and using an electron analysis beam for microstructural characterization of nuclear materials.

Molecular dynamics simulation of fast particle irradiation on the single crystal CeO2

NASA Astrophysics Data System (ADS)

Sasajima, Y.; Ajima, N.; Osada, T.; Ishikawa, N.; Iwase, A.

2013-11-01

We used a molecular dynamics method to simulate structural relaxation caused by the high-energy-ion irradiation of single crystal CeO2. As the initial condition, we assumed high thermal energy was supplied to the individual atoms within a cylindrical region of nanometer-order diameter located in the center of the single crystal. The potential proposed by Inaba et al. was utilized to calculate interactions between atoms [H. Inaba, R. Sagawa, H. Hayashi, K. Kawamura, Solid State Ionics 122 (1999) 95-103]. The supplied thermal energy was first spent to change the crystal structure into an amorphous one within a short period of about 0.3 ps, then it was dissipated in the crystal. We compared the obtained results with those of computer simulations for UO2 and found that CeO2 was more stable than UO2 when supplied with high thermal energy.

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

NASA Astrophysics Data System (ADS)

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

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

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

NASA Technical Reports Server (NTRS)

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

2014-01-01

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

Toolbox for Urban Mobility Simulation: High Resolution Population Dynamics for Global Cities

NASA Astrophysics Data System (ADS)

Bhaduri, B. L.; Lu, W.; Liu, C.; Thakur, G.; Karthik, R.

2015-12-01

In this rapidly urbanizing world, unprecedented rate of population growth is not only mirrored by increasing demand for energy, food, water, and other natural resources, but has detrimental impacts on environmental and human security. Transportation simulations are frequently used for mobility assessment in urban planning, traffic operation, and emergency management. Previous research, involving purely analytical techniques to simulations capturing behavior, has investigated questions and scenarios regarding the relationships among energy, emissions, air quality, and transportation. Primary limitations of past attempts have been availability of input data, useful "energy and behavior focused" models, validation data, and adequate computational capability that allows adequate understanding of the interdependencies of our transportation system. With increasing availability and quality of traditional and crowdsourced data, we have utilized the OpenStreetMap roads network, and has integrated high resolution population data with traffic simulation to create a Toolbox for Urban Mobility Simulations (TUMS) at global scale. TUMS consists of three major components: data processing, traffic simulation models, and Internet-based visualizations. It integrates OpenStreetMap, LandScanTM population, and other open data (Census Transportation Planning Products, National household Travel Survey, etc.) to generate both normal traffic operation and emergency evacuation scenarios. TUMS integrates TRANSIMS and MITSIM as traffic simulation engines, which are open-source and widely-accepted for scalable traffic simulations. Consistent data and simulation platform allows quick adaption to various geographic areas that has been demonstrated for multiple cities across the world. We are combining the strengths of geospatial data sciences, high performance simulations, transportation planning, and emissions, vehicle and energy technology development to design and develop a simulation framework to assist decision makers at all levels - local, state, regional, and federal. Using Cleveland, Tennessee as an example, in this presentation, we illustrate how emerging cities could easily assess future land use scenario driven impacts on energy and environment utilizing such a capability.

Direct Quantum Mechanical Simulations of Shocked Energetic Materials

DTIC Science & Technology

2008-12-01

dynamics (QMD) simulations of shocked pentaerythritol tetranitrate (PETN), a conventional high explosive , and the polymeric cubic gauche phase of...nitrogen (cg-N), proposed as an environmentally acceptable energetic alternative to conventional explosive formulations. These simulations, made...stored structural potential energy can be liberated quickly enough, it is possible that explosion can occur with energies several orders of magnitude

Simulation of high temperature thermal energy storage system based on coupled metal hydrides for solar driven steam power plants

DOE PAGES

d'Entremont, Anna; Corgnale, Claudio; Hardy, Bruce; ...

2018-01-11

Concentrating solar power plants can achieve low cost and efficient renewable electricity production if equipped with adequate thermal energy storage systems. Metal hydride based thermal energy storage systems are appealing candidates due to their demonstrated potential for very high volumetric energy densities, high exergetic efficiencies, and low costs. The feasibility and performance of a thermal energy storage system based on NaMgH 2F hydride paired with TiCr 1.6Mn 0.2 is examined, discussing its integration with a solar-driven ultra-supercritical steam power plant. The simulated storage system is based on a laboratory-scale experimental apparatus. It is analyzed using a detailed transport model accountingmore » for the thermochemical hydrogen absorption and desorption reactions, including kinetics expressions adequate for the current metal hydride system. The results show that the proposed metal hydride pair can suitably be integrated with a high temperature steam power plant. The thermal energy storage system achieves output energy densities of 226 kWh/m 3, 9 times the DOE SunShot target, with moderate temperature and pressure swings. Also, simulations indicate that there is significant scope for performance improvement via heat-transfer enhancement strategies.« less

Simulation of high temperature thermal energy storage system based on coupled metal hydrides for solar driven steam power plants

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

d'Entremont, Anna; Corgnale, Claudio; Hardy, Bruce

Concentrating solar power plants can achieve low cost and efficient renewable electricity production if equipped with adequate thermal energy storage systems. Metal hydride based thermal energy storage systems are appealing candidates due to their demonstrated potential for very high volumetric energy densities, high exergetic efficiencies, and low costs. The feasibility and performance of a thermal energy storage system based on NaMgH 2F hydride paired with TiCr 1.6Mn 0.2 is examined, discussing its integration with a solar-driven ultra-supercritical steam power plant. The simulated storage system is based on a laboratory-scale experimental apparatus. It is analyzed using a detailed transport model accountingmore » for the thermochemical hydrogen absorption and desorption reactions, including kinetics expressions adequate for the current metal hydride system. The results show that the proposed metal hydride pair can suitably be integrated with a high temperature steam power plant. The thermal energy storage system achieves output energy densities of 226 kWh/m 3, 9 times the DOE SunShot target, with moderate temperature and pressure swings. Also, simulations indicate that there is significant scope for performance improvement via heat-transfer enhancement strategies.« less

Simulations of material mixing in laser-driven reshock experiments

NASA Astrophysics Data System (ADS)

Haines, Brian M.; Grinstein, Fernando F.; Welser-Sherrill, Leslie; Fincke, James R.

2013-02-01

We perform simulations of a laser-driven reshock experiment [Welser-Sherrill et al., High Energy Density Phys. (unpublished)] in the strong-shock high energy-density regime to better understand material mixing driven by the Richtmyer-Meshkov instability. Validation of the simulations is based on direct comparison of simulation and radiographic data. Simulations are also compared with published direct numerical simulation and the theory of homogeneous isotropic turbulence. Despite the fact that the flow is neither homogeneous, isotropic nor fully turbulent, there are local regions in which the flow demonstrates characteristics of homogeneous isotropic turbulence. We identify and isolate these regions by the presence of high levels of turbulent kinetic energy (TKE) and vorticity. After reshock, our analysis shows characteristics consistent with those of incompressible isotropic turbulence. Self-similarity and effective Reynolds number assessments suggest that the results are reasonably converged at the finest resolution. Our results show that in shock-driven transitional flows, turbulent features such as self-similarity and isotropy only fully develop once de-correlation, characteristic vorticity distributions, and integrated TKE, have decayed significantly. Finally, we use three-dimensional simulation results to test the performance of two-dimensional Reynolds-averaged Navier-Stokes simulations. In this context, we also test a presumed probability density function turbulent mixing model extensively used in combustion applications.

Study on ion energy distribution in low-frequency oscillation time scale of Hall thrusters

NASA Astrophysics Data System (ADS)

Wei, Liqiu; Li, Wenbo; Ding, Yongjie; Han, Liang; Yu, Daren; Cao, Yong

2017-11-01

This paper reports on the dynamic characteristics of the distribution of ion energy during Hall thruster discharge in the low-frequency oscillation time scale through experimental studies, and a statistical analysis of the time-varying peak and width of ion energy and the ratio of high-energy ions during the low-frequency oscillation. The results show that the ion energy distribution exhibits a periodic change during the low-frequency oscillation. Moreover, the variation in the ion energy peak is opposite to that of the discharge current, and the variations in width of the ion energy distribution and the ratio of high-energy ions are consistent with that of the discharge current. The variation characteristics of the ion density and discharge potential were simulated by one-dimensional hybrid-direct kinetic simulations; the simulation results and analysis indicate that the periodic change in the distribution of ion energy during the low-frequency oscillation depends on the relationship between the ionization source term and discharge potential distribution during ionization in the discharge channel.

Measurement And Calculation of High-Energy Neutron Spectra Behind Shielding at the CERF 120-GeV/C Hadron Beam Facility

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

Nakao, N.; /SLAC; Taniguchi, S.

Neutron energy spectra were measured behind the lateral shield of the CERF (CERN-EU High Energy Reference Field) facility at CERN with a 120 GeV/c positive hadron beam (a mixture of mainly protons and pions) on a cylindrical copper target (7-cm diameter by 50-cm long). An NE213 organic liquid scintillator (12.7-cm diameter by 12.7-cm long) was located at various longitudinal positions behind shields of 80- and 160-cm thick concrete and 40-cm thick iron. The measurement locations cover an angular range with respect to the beam axis between 13 and 133{sup o}. Neutron energy spectra in the energy range between 32 MeVmore » and 380 MeV were obtained by unfolding the measured pulse height spectra with the detector response functions which have been verified in the neutron energy range up to 380 MeV in separate experiments. Since the source term and experimental geometry in this experiment are well characterized and simple and results are given in the form of energy spectra, these experimental results are very useful as benchmark data to check the accuracies of simulation codes and nuclear data. Monte Carlo simulations of the experimental set up were performed with the FLUKA, MARS and PHITS codes. Simulated spectra for the 80-cm thick concrete often agree within the experimental uncertainties. On the other hand, for the 160-cm thick concrete and iron shield differences are generally larger than the experimental uncertainties, yet within a factor of 2. Based on source term simulations, observed discrepancies among simulations of spectra outside the shield can be partially explained by differences in the high-energy hadron production in the copper target.« less

The High Energy Lightning Simulator (HELS) Test Facility for Testing Explosive Items

DTIC Science & Technology

1996-08-01

Center, Redstone Arsenal, AL Thomas E. Roy and David W. Bagwell AMTEC Corporation, Huntsville, AL ABSTRACT Details of the High Energy Lightning...simulated lightning testing of inerted missiles and inerted explosive items containing electrically initiated explosive trains is to determine the...penetrate the safety cages, which are electrically conductive and grounded, without loss of current. This transmission system consists of six large

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

USDA-ARS?s Scientific Manuscript database

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

Fractional Transport in Strongly Turbulent Plasmas.

PubMed

Isliker, Heinz; Vlahos, Loukas; Constantinescu, Dana

2017-07-28

We analyze statistically the energization of particles in a large scale environment of strong turbulence that is fragmented into a large number of distributed current filaments. The turbulent environment is generated through strongly perturbed, 3D, resistive magnetohydrodynamics simulations, and it emerges naturally from the nonlinear evolution, without a specific reconnection geometry being set up. Based on test-particle simulations, we estimate the transport coefficients in energy space for use in the classical Fokker-Planck (FP) equation, and we show that the latter fails to reproduce the simulation results. The reason is that transport in energy space is highly anomalous (strange), the particles perform Levy flights, and the energy distributions show extended power-law tails. Newly then, we motivate the use and derive the specific form of a fractional transport equation (FTE), we determine its parameters and the order of the fractional derivatives from the simulation data, and we show that the FTE is able to reproduce the high energy part of the simulation data very well. The procedure for determining the FTE parameters also makes clear that it is the analysis of the simulation data that allows us to make the decision whether a classical FP equation or a FTE is appropriate.

Fractional Transport in Strongly Turbulent Plasmas

NASA Astrophysics Data System (ADS)

Isliker, Heinz; Vlahos, Loukas; Constantinescu, Dana

2017-07-01

We analyze statistically the energization of particles in a large scale environment of strong turbulence that is fragmented into a large number of distributed current filaments. The turbulent environment is generated through strongly perturbed, 3D, resistive magnetohydrodynamics simulations, and it emerges naturally from the nonlinear evolution, without a specific reconnection geometry being set up. Based on test-particle simulations, we estimate the transport coefficients in energy space for use in the classical Fokker-Planck (FP) equation, and we show that the latter fails to reproduce the simulation results. The reason is that transport in energy space is highly anomalous (strange), the particles perform Levy flights, and the energy distributions show extended power-law tails. Newly then, we motivate the use and derive the specific form of a fractional transport equation (FTE), we determine its parameters and the order of the fractional derivatives from the simulation data, and we show that the FTE is able to reproduce the high energy part of the simulation data very well. The procedure for determining the FTE parameters also makes clear that it is the analysis of the simulation data that allows us to make the decision whether a classical FP equation or a FTE is appropriate.

Molecular dynamics simulation of highly charged proteins: Comparison of the particle-particle particle-mesh and reaction field methods for the calculation of electrostatic interactions

PubMed Central

Gargallo, Raimundo; Hünenberger, Philippe H.; Avilés, Francesc X.; Oliva, Baldomero

2003-01-01

Molecular dynamics (MD) simulations of the activation domain of porcine procarboxypeptidase B (ADBp) were performed to examine the effect of using the particle-particle particle-mesh (P3M) or the reaction field (RF) method for calculating electrostatic interactions in simulations of highly charged proteins. Several structural, thermodynamic, and dynamic observables were derived from the MD trajectories, including estimated entropies and solvation free energies and essential dynamics (ED). The P3M method leads to slightly higher atomic positional fluctuations and deviations from the crystallographic structure, along with somewhat lower values of the total energy and solvation free energy. However, the ED analysis of the system leads to nearly identical results for both simulations. Because of the strong similarity between the results, both methods appear well suited for the simulation of highly charged globular proteins in explicit solvent. However, the lower computational demand of the RF method in the present implementation represents a clear advantage over the P3M method. PMID:14500874

Comparisons of dense-plasma-focus kinetic simulations with experimental measurements.

PubMed

Schmidt, A; Link, A; Welch, D; Ellsworth, J; Falabella, S; Tang, V

2014-06-01

Dense-plasma-focus (DPF) Z-pinch devices are sources of copious high-energy electrons and ions, x rays, and neutrons. The mechanisms through which these physically simple devices generate such high-energy beams in a relatively short distance are not fully understood and past optimization efforts of these devices have been largely empirical. Previously we reported on fully kinetic simulations of a DPF and compared them with hybrid and fluid simulations of the same device. Here we present detailed comparisons between fully kinetic simulations and experimental data on a 1.2 kJ DPF with two electrode geometries, including neutron yield and ion beam energy distributions. A more intensive third calculation is presented which examines the effects of a fully detailed pulsed power driver model. We also compare simulated electromagnetic fluctuations with direct measurement of radiofrequency electromagnetic fluctuations in a DPF plasma. These comparisons indicate that the fully kinetic model captures the essential physics of these plasmas with high fidelity, and provide further evidence that anomalous resistivity in the plasma arises due to a kinetic instability near the lower hybrid frequency.

Simulations of ultra-high energy cosmic rays in the local Universe and the origin of cosmic magnetic fields

NASA Astrophysics Data System (ADS)

Hackstein, S.; Vazza, F.; Brüggen, M.; Sorce, J. G.; Gottlöber, S.

2018-04-01

We simulate the propagation of cosmic rays at ultra-high energies, ≳1018 eV, in models of extragalactic magnetic fields in constrained simulations of the local Universe. We use constrained initial conditions with the cosmological magnetohydrodynamics code ENZO. The resulting models of the distribution of magnetic fields in the local Universe are used in the CRPROPA code to simulate the propagation of ultra-high energy cosmic rays. We investigate the impact of six different magneto-genesis scenarios, both primordial and astrophysical, on the propagation of cosmic rays over cosmological distances. Moreover, we study the influence of different source distributions around the Milky Way. Our study shows that different scenarios of magneto-genesis do not have a large impact on the anisotropy measurements of ultra-high energy cosmic rays. However, at high energies above the Greisen-Zatsepin-Kuzmin (GZK)-limit, there is anisotropy caused by the distribution of nearby sources, independent of the magnetic field model. This provides a chance to identify cosmic ray sources with future full-sky measurements and high number statistics at the highest energies. Finally, we compare our results to the dipole signal measured by the Pierre Auger Observatory. All our source models and magnetic field models could reproduce the observed dipole amplitude with a pure iron injection composition. Our results indicate that the dipole is observed due to clustering of secondary nuclei in direction of nearby sources of heavy nuclei. A light injection composition is disfavoured, since the increase in dipole angular power from 4 to 8 EeV is too slow compared to observation by the Pierre Auger Observatory.

High resolution simulations of energy absorption in dynamically loaded cellular structures

NASA Astrophysics Data System (ADS)

Winter, R. E.; Cotton, M.; Harris, E. J.; Eakins, D. E.; McShane, G.

2017-03-01

Cellular materials have potential application as absorbers of energy generated by high velocity impact. CTH, a Sandia National Laboratories Code which allows very severe strains to be simulated, has been used to perform very high resolution simulations showing the dynamic crushing of a series of two-dimensional, stainless steel metal structures with varying architectures. The structures are positioned to provide a cushion between a solid stainless steel flyer plate with velocities ranging from 300 to 900 m/s, and an initially stationary stainless steel target. Each of the alternative architectures under consideration was formed by an array of identical cells each of which had a constant volume and a constant density. The resolution of the simulations was maximised by choosing a configuration in which one-dimensional conditions persisted for the full period over which the specimen densified, a condition which is most readily met by impacting high density specimens at high velocity. It was found that the total plastic flow and, therefore, the irreversible energy dissipated in the fully densified energy absorbing cell, increase (a) as the structure becomes more rodlike and less platelike and (b) as the impact velocity increases. Sequential CTH images of the deformation processes show that the flow of the cell material may be broadly divided into macroscopic flow perpendicular to the compression direction and jetting-type processes (microkinetic flow) which tend to predominate in rod and rodlike configurations and also tend to play an increasing role at increased strain rates. A very simple analysis of a configuration in which a solid flyer impacts a solid target provides a baseline against which to compare and explain features seen in the simulations. The work provides a basis for the development of energy absorbing structures for application in the 200-1000 m/s impact regime.

Characterization of High-Frequency Excitation of a Wake by Simulation

NASA Technical Reports Server (NTRS)

Cain, Alan B.; Rogers, Michael M.; Kibens, Valdis; Mansour, Nagi (Technical Monitor)

2003-01-01

Insights into the effects of high-frequency forcing on free shear layer evolution are gained through analysis of several direct numerical simulations. High-frequency forcing of a fully turbulent plane wake results in only a weak transient effect. On the other hand, significant changes in the developed turbulent state may result when high-frequency forcing is applied to a transitional wake. The impacts of varying the characteristics of the high-frequency forcing are examined, particularly, the streamwise wavenumber band in which forcing is applied and the initial amplitude of the forcing. The high-frequency excitation is found to increase the dissipation rate of turbulent kinetic energy, to reduce the turbulent kinetic energy production rate, and to reduce the turbulent kinetic energy suppression increases with forcing amplitude once a threshold level has been reached. For a given initial forcing energy, the largest reduction in turbulent kinetic energy density was achieved by forcing wavenumbers that are about two to three times the neutral wavenumber determined from linear stability theory.

Low-Energy Proton Testing Methodology

NASA Technical Reports Server (NTRS)

Pellish, Jonathan A.; Marshall, Paul W.; Heidel, David F.; Schwank, James R.; Shaneyfelt, Marty R.; Xapsos, M.A.; Ladbury, Raymond L.; LaBel, Kenneth A.; Berg, Melanie; Kim, Hak S.;

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

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

DTIC Science & Technology

2013-09-09

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

Observation and Simulations of the Backsplash Effects in High-Energy Gamma-Ray Telescopes Containing a Massive Calorimeter

NASA Technical Reports Server (NTRS)

Moiseev, Alexander A.; Ormes, Jonathan F.; Hartman, Robert C.; Johnson, Thomas E.; Mitchell, John W.; Thompson, David J.

1999-01-01

Beam test and simulation results are presented for a study of the backsplash effects produced in a high-energy gamma-ray detector containing a massive calorimeter. An empirical formula is developed to estimate the probability (per unit area) of backsplash for different calorimeter materials and thicknesses, different incident particle energies, and at different distances from the calorimeter. The results obtained are applied to the design of Anti-Coincidence Detector (ACD) for the Large Area Telescope (LAT) on the Gamma-ray Large Area Space Telescope (GLAST).

Absolute Helmholtz free energy of highly anharmonic crystals: theory vs Monte Carlo.

PubMed

Yakub, Lydia; Yakub, Eugene

2012-04-14

We discuss the problem of the quantitative theoretical prediction of the absolute free energy for classical highly anharmonic solids. Helmholtz free energy of the Lennard-Jones (LJ) crystal is calculated accurately while accounting for both the anharmonicity of atomic vibrations and the pair and triple correlations in displacements of the atoms from their lattice sites. The comparison with most precise computer simulation data on sublimation and melting lines revealed that theoretical predictions are in excellent agreement with Monte Carlo simulation data in the whole range of temperatures and densities studied.

Simulation and energy analysis of distributed electric heating system

NASA Astrophysics Data System (ADS)

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.

Towards a 3d Spatial Urban Energy Modelling Approach

NASA Astrophysics Data System (ADS)

Bahu, J.-M.; Koch, A.; Kremers, E.; Murshed, S. M.

2013-09-01

Today's needs to reduce the environmental impact of energy use impose dramatic changes for energy infrastructure and existing demand patterns (e.g. buildings) corresponding to their specific context. In addition, future energy systems are expected to integrate a considerable share of fluctuating power sources and equally a high share of distributed generation of electricity. Energy system models capable of describing such future systems and allowing the simulation of the impact of these developments thus require a spatial representation in order to reflect the local context and the boundary conditions. This paper describes two recent research approaches developed at EIFER in the fields of (a) geo-localised simulation of heat energy demand in cities based on 3D morphological data and (b) spatially explicit Agent-Based Models (ABM) for the simulation of smart grids. 3D city models were used to assess solar potential and heat energy demand of residential buildings which enable cities to target the building refurbishment potentials. Distributed energy systems require innovative modelling techniques where individual components are represented and can interact. With this approach, several smart grid demonstrators were simulated, where heterogeneous models are spatially represented. Coupling 3D geodata with energy system ABMs holds different advantages for both approaches. On one hand, energy system models can be enhanced with high resolution data from 3D city models and their semantic relations. Furthermore, they allow for spatial analysis and visualisation of the results, with emphasis on spatially and structurally correlations among the different layers (e.g. infrastructure, buildings, administrative zones) to provide an integrated approach. On the other hand, 3D models can benefit from more detailed system description of energy infrastructure, representing dynamic phenomena and high resolution models for energy use at component level. The proposed modelling strategies conceptually and practically integrate urban spatial and energy planning approaches. The combined modelling approach that will be developed based on the described sectorial models holds the potential to represent hybrid energy systems coupling distributed generation of electricity with thermal conversion systems.

Nonlinear simulations of beam-driven Compressional Alfv´en Eigenmodes in NSTX

DOE PAGES

Belova, Elena V.; Gorelenkov, N. N.; Crocker, N. A.; ...

2017-03-10

We present results for the 3D nonlinear simulations of neutral-beam-driven compressional Alfv´en eigenmodes (CAEs) in the National Spherical Torus Experiment (NSTX). Hybrid MHD-particle simulations for the H-mode NSTX discharge (shot 141398) using the HYM code show unstable CAE modes for a range of toroidal mode numbers, n = 4 - 9, and frequencies below the ion cyclotron frequency. It is found that the essential feature of CAEs is their coupling to kinetic Alfv´en wave (KAW) that occurs on the high-field side at the Alfv´en resonance location. We frequently observe high-frequency Alfv´en eigenmodes in beam-heated NSTX plasmas, and have been linkedmore » to flattening of the electron temperature profiles at high beam power. Coupling between CAE and KAW suggests an energy channeling mechanism to explain these observations, in which beam driven CAEs dissipate their energy at the resonance location, therefore significantly modifying the energy deposition profile. Nonlinear simulations demonstrate that CAEs can channel the energy of the beam ions from the injection region near the magnetic axis to the location of the resonant mode conversion at the edge of the beam density profile. Furthermore, a set of nonlinear simulations show that the CAE instability saturates due to nonlinear particle trapping, and a large fraction of beam energy can be transferred to several unstable CAEs of relatively large amplitudes and absorbed at the resonant location. Absorption rate shows a strong scaling with the beam power.« less

Nonlinear simulations of beam-driven Compressional Alfv´en Eigenmodes in NSTX

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

Belova, Elena V.; Gorelenkov, N. N.; Crocker, N. A.

We present results for the 3D nonlinear simulations of neutral-beam-driven compressional Alfv´en eigenmodes (CAEs) in the National Spherical Torus Experiment (NSTX). Hybrid MHD-particle simulations for the H-mode NSTX discharge (shot 141398) using the HYM code show unstable CAE modes for a range of toroidal mode numbers, n = 4 - 9, and frequencies below the ion cyclotron frequency. It is found that the essential feature of CAEs is their coupling to kinetic Alfv´en wave (KAW) that occurs on the high-field side at the Alfv´en resonance location. We frequently observe high-frequency Alfv´en eigenmodes in beam-heated NSTX plasmas, and have been linkedmore » to flattening of the electron temperature profiles at high beam power. Coupling between CAE and KAW suggests an energy channeling mechanism to explain these observations, in which beam driven CAEs dissipate their energy at the resonance location, therefore significantly modifying the energy deposition profile. Nonlinear simulations demonstrate that CAEs can channel the energy of the beam ions from the injection region near the magnetic axis to the location of the resonant mode conversion at the edge of the beam density profile. Furthermore, a set of nonlinear simulations show that the CAE instability saturates due to nonlinear particle trapping, and a large fraction of beam energy can be transferred to several unstable CAEs of relatively large amplitudes and absorbed at the resonant location. Absorption rate shows a strong scaling with the beam power.« less

Evaluating average and atypical response in radiation effects simulations

NASA Astrophysics Data System (ADS)

Weller, R. A.; Sternberg, A. L.; Massengill, L. W.; Schrimpf, R. D.; Fleetwood, D. M.

2003-12-01

We examine the limits of performing single-event simulations using pre-averaged radiation events. Geant4 simulations show the necessity, for future devices, to supplement current methods with ensemble averaging of device-level responses to physically realistic radiation events. Initial Monte Carlo simulations have generated a significant number of extremal events in local energy deposition. These simulations strongly suggest that proton strikes of sufficient energy, even those that initiate purely electronic interactions, can initiate device response capable in principle of producing single event upset or microdose damage in highly scaled devices.

Three- and Two- Dimensional Simulations of Re-shock Experiments at High Energy Densities at the National Ignition Facility

NASA Astrophysics Data System (ADS)

Wang, Ping; Raman, Kumar; MacLaren, Stephan; Huntington, Channing; Nagel, Sabrina

2016-10-01

We present simulations of recent high-energy-density (HED) re-shock experiments on the National Ignition Facility (NIF). The experiments study the Rayleigh-Taylor (RT) and Richtmyer-Meshkov (RM) instability growth that occurs after successive shocks transit a sinusoidally-perturbed interface between materials of different densities. The shock tube is driven at one or both ends using indirect-drive laser cavities or hohlraums. X-ray area-backlit imaging is used to visualize the growth at different times. Our simulations are done with the three-dimensional, radiation hydrodynamics code ARES, developed at LLNL. We show the instabilitygrowth rate, inferred from the experimental radiographs, agrees well with our 2D and 3D simulations. We also discuss some 3D geometrical effects, suggested by our simulations, which could deteriorate the images at late times, unless properly accounted for in the experiment design. Work supported by U.S. Department of Energy under Contract DE- AC52-06NA27279. LLNL-ABS-680789.

Dissociation cross section for high energy O2-O2 collisions

NASA Astrophysics Data System (ADS)

Mankodi, T. K.; Bhandarkar, U. V.; Puranik, B. P.

2018-04-01

Collision-induced dissociation cross section database for high energy O2-O2 collisions (up to 30 eV) is generated and published using the quasiclassical trajectory method on the singlet, triplet, and quintet spin ground state O4 potential energy surfaces. At equilibrium conditions, these cross sections predict reaction rate coefficients that match those obtained experimentally. The main advantage of the cross section database based on ab initio computations is in the study of complex flows with high degree of non-equilibrium. Direct simulation Monte Carlo simulations using the reactive cross section databases are carried out for high enthalpy hypersonic oxygen flow over a cylinder at rarefied ambient conditions. A comparative study with the phenomenological total collision energy chemical model is also undertaken to point out the difference and advantage of the reported ab initio reaction model.

Simulations of threshold displacement in beryllium

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

Jackson, Matthew L.; Culham Centre for Fusion Energy, Culham Science Centre, Abingdon, Oxfordshire OX14 3DB; Fossati, Paul C. M.

Atomic scale molecular dynamics simulations of radiation damage have been performed on beryllium. Direct threshold displacement simulations along a geodesic projection of directions were used to investigate the directional dependence with a high spatial resolution. It was found that the directionally averaged probability of displacement increases from 0 at 35 eV, with the energy at which there is a 50% chance of a displacement occurring is 70 eV and asymptotically approaching 1 for higher energies. This is, however, strongly directionally dependent with a 50% probability of displacement varying from 35 to 120 eV, with low energy directions corresponding to the nearest neighbour directions.more » A new kinetic energy dependent expression for the average maximum displacement of an atom as a function of energy is derived which closely matches the simulated data.« less

Energetic Electrons in Dipolarization Events: Spatial Properties and Anisotropy

NASA Technical Reports Server (NTRS)

Birn, J.; Runov, A.; Hesse, M.

2014-01-01

Using the electromagnetic fields of an MHD simulation of magnetotail reconnection, flow bursts, and dipolarization, we further investigate the acceleration of electrons to suprathermal energies. Particular emphasis is on spatial properties and anisotropies as functions of energy and time. The simulation results are compared with Time History of Events and Macroscale Interactions during Substorms observations. The test particle approach successfully reproduces several observed injection features and puts them into a context of spatial maps of the injection region(s): a dominance of perpendicular anisotropies farther down the tail and closer to the equatorial plane, an increasing importance of parallel anisotropy closer to Earth and at higher latitudes, a drop in energy fluxes at energies below approximately 10 keV, coinciding with the plasma density drop, together with increases at higher energy, a triple peak structure of flux increases near 0 deg, 90 deg, and 180 deg, and a tendency of flux increases to extend to higher energy closer to Earth and at lower latitudes. We identified the plasma sheet boundary layers and adjacent lobes as a main source region for both increased and decreased energetic electron fluxes, related to the different effects of adiabatic acceleration at high and low energies. The simulated anisotropies tend to exceed the observed ones, particularly for perpendicular fluxes at high energies. The most plausible reason is that the MHD simulation lacks the effects of anisotropy-driven microinstabilities and waves, which would reduce anisotropies.

Enforcing elemental mass and energy balances for reduced order models

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

Ma, J.; Agarwal, K.; Sharma, P.

2012-01-01

Development of economically feasible gasification and carbon capture, utilization and storage (CCUS) technologies requires a variety of software tools to optimize the designs of not only the key devices involved (e., g., gasifier, CO{sub 2} adsorber) but also the entire power generation system. High-fidelity models such as Computational Fluid Dynamics (CFD) models are capable of accurately simulating the detailed flow dynamics, heat transfer, and chemistry inside the key devices. However, the integration of CFD models within steady-state process simulators, and subsequent optimization of the integrated system, still presents significant challenges due to the scale differences in both time and length,more » as well the high computational cost. A reduced order model (ROM) generated from a high-fidelity model can serve as a bridge between the models of different scales. While high-fidelity models are built upon the principles of mass, momentum, and energy conservations, ROMs are usually developed based on regression-type equations and hence their predictions may violate the mass and energy conservation laws. A high-fidelity model may also have the mass and energy balance problem if it is not tightly converged. Conservations of mass and energy are important when a ROM is integrated to a flowsheet for the process simulation of the entire chemical or power generation system, especially when recycle streams are connected to the modeled device. As a part of the Carbon Capture Simulation Initiative (CCSI) project supported by the U.S. Department of Energy, we developed a software framework for generating ROMs from CFD simulations and integrating them with Process Modeling Environments (PMEs) for system-wide optimization. This paper presents a method to correct the results of a high-fidelity model or a ROM such that the elemental mass and energy are conserved perfectly. Correction factors for the flow rates of individual species in the product streams are solved using a minimization algorithm based on Lagrangian multiplier method. Enthalpies of product streams are also modified to enforce the energy balance. The approach is illustrated for two ROMs, one based on a CFD model of an entrained-flow gasifier and the other based on the CFD model of a multiphase CO{sub 2} adsorber.« less

Numerical Simulation of the Anomalous Transport of High-Energy Cosmic Rays in Galactic Superbubble

NASA Technical Reports Server (NTRS)

Barghouty, A. F.; Price, E. M.; MeWaldt, R. A.

2013-01-01

A continuous-time random-walk (CTRW) model to simulate the transport and acceleration of high-energy cosmic rays in galactic superbubbles has recently been put forward (Barghouty & Schnee 2102). The new model has been developed to simulate and highlight signatures of anomalous transport on particles' evolution and their spectra in a multi-shock, collective acceleration context. The superbubble is idealized as a heterogeneous region of particle sources and sinks bounded by a random surface. This work concentrates on the effects of the bubble's assumed astrophysical characteristics (cf. geometry and roughness) on the particles' spectra.

Connecting heterogeneous single slip to diffraction peak evolution in high-energy monochromatic X-ray experiments

PubMed Central

Pagan, Darren C.; Miller, Matthew P.

2014-01-01

A forward modeling diffraction framework is introduced and employed to identify slip system activity in high-energy diffraction microscopy (HEDM) experiments. In the framework, diffraction simulations are conducted on virtual mosaic crystals with orientation gradients consistent with Nye’s model of heterogeneous single slip. Simulated diffraction peaks are then compared against experimental measurements to identify slip system activity. Simulation results compared against diffraction data measured in situ from a silicon single-crystal specimen plastically deformed under single-slip conditions indicate that slip system activity can be identified during HEDM experiments. PMID:24904242

An energy function for dynamics simulations of polypeptides in torsion angle space

NASA Astrophysics Data System (ADS)

Sartori, F.; Melchers, B.; Böttcher, H.; Knapp, E. W.

1998-05-01

Conventional simulation techniques to model the dynamics of proteins in atomic detail are restricted to short time scales. A simplified molecular description, in which high frequency motions with small amplitudes are ignored, can overcome this problem. In this protein model only the backbone dihedrals φ and ψ and the χi of the side chains serve as degrees of freedom. Bond angles and lengths are fixed at ideal geometry values provided by the standard molecular dynamics (MD) energy function CHARMM. In this work a Monte Carlo (MC) algorithm is used, whose elementary moves employ cooperative rotations in a small window of consecutive amide planes, leaving the polypeptide conformation outside of this window invariant. A single of these window MC moves generates local conformational changes only. But, the application of many such moves at different parts of the polypeptide backbone leads to global conformational changes. To account for the lack of flexibility in the protein model employed, the energy function used to evaluate conformational energies is split into sequentially neighbored and sequentially distant contributions. The sequentially neighbored part is represented by an effective (φ,ψ)-torsion potential. It is derived from MD simulations of a flexible model dipeptide using a conventional MD energy function. To avoid exaggeration of hydrogen bonding strengths, the electrostatic interactions involving hydrogen atoms are scaled down at short distances. With these adjustments of the energy function, the rigid polypeptide model exhibits the same equilibrium distributions as obtained by conventional MD simulation with a fully flexible molecular model. Also, the same temperature dependence of the stability and build-up of α helices of 18-alanine as found in MD simulations is observed using the adapted energy function for MC simulations. Analyses of transition frequencies demonstrate that also dynamical aspects of MD trajectories are faithfully reproduced. Finally, it is demonstrated that even for high temperature unfolded polypeptides the MC simulation is more efficient by a factor of 10 than conventional MD simulations.

Accelerated GPU based SPECT Monte Carlo simulations.

PubMed

Garcia, Marie-Paule; Bert, Julien; Benoit, Didier; Bardiès, Manuel; Visvikis, Dimitris

2016-06-07

Monte Carlo (MC) modelling is widely used in the field of single photon emission computed tomography (SPECT) as it is a reliable technique to simulate very high quality scans. This technique provides very accurate modelling of the radiation transport and particle interactions in a heterogeneous medium. Various MC codes exist for nuclear medicine imaging simulations. Recently, new strategies exploiting the computing capabilities of graphical processing units (GPU) have been proposed. This work aims at evaluating the accuracy of such GPU implementation strategies in comparison to standard MC codes in the context of SPECT imaging. GATE was considered the reference MC toolkit and used to evaluate the performance of newly developed GPU Geant4-based Monte Carlo simulation (GGEMS) modules for SPECT imaging. Radioisotopes with different photon energies were used with these various CPU and GPU Geant4-based MC codes in order to assess the best strategy for each configuration. Three different isotopes were considered: (99m) Tc, (111)In and (131)I, using a low energy high resolution (LEHR) collimator, a medium energy general purpose (MEGP) collimator and a high energy general purpose (HEGP) collimator respectively. Point source, uniform source, cylindrical phantom and anthropomorphic phantom acquisitions were simulated using a model of the GE infinia II 3/8" gamma camera. Both simulation platforms yielded a similar system sensitivity and image statistical quality for the various combinations. The overall acceleration factor between GATE and GGEMS platform derived from the same cylindrical phantom acquisition was between 18 and 27 for the different radioisotopes. Besides, a full MC simulation using an anthropomorphic phantom showed the full potential of the GGEMS platform, with a resulting acceleration factor up to 71. The good agreement with reference codes and the acceleration factors obtained support the use of GPU implementation strategies for improving computational efficiency of SPECT imaging simulations.

A simulation of high energy cosmic ray propagation 1

NASA Technical Reports Server (NTRS)

Honda, M.; Kifune, T.; Matsubara, Y.; Mori, M.; Nishijima, K.; Teshima, M.

1985-01-01

High energy cosmic ray propagation of the energy region 10 to the 14.5 power - 10 to the 18th power eV is simulated in the inter steller circumstances. In conclusion, the diffusion process by turbulent magnetic fields is classified into several regions by ratio of the gyro-radius and the scale of turbulence. When the ratio becomes larger then 10 to the minus 0.5 power, the analysis with the assumption of point scattering can be applied with the mean free path E sup 2. However, when the ratio is smaller than 10 to the minus 0.5 power, we need a more complicated analysis or simulation. Assuming the turbulence scale of magnetic fields of the Galaxy is 10-30pc and the mean magnetic field strength is 3 micro gauss, the energy of cosmic ray with that gyro-radius is about 10 to the 16.5 power eV.

Hourly test reference weather data in the changing climate of Finland for building energy simulations.

PubMed

Jylhä, Kirsti; Ruosteenoja, Kimmo; Jokisalo, Juha; Pilli-Sihvola, Karoliina; Kalamees, Targo; Mäkelä, Hanna; Hyvönen, Reijo; Drebs, Achim

2015-09-01

Dynamic building energy simulations need hourly weather data as input. The same high temporal resolution is required for assessments of future heating and cooling energy demand. The data presented in this article concern current typical values and estimated future changes in outdoor air temperature, wind speed, relative humidity and global, diffuse and normal solar radiation components. Simulated annual and seasonal delivered energy consumptions for heating of spaces, heating of ventilation supply air and cooling of spaces in the current and future climatic conditions are also presented for an example house, with district heating and a mechanical space cooling system. We provide details on how the synthetic future weather files were created and utilised as input data for dynamic building energy simulations by the IDA Indoor Climate and Energy program and also for calculations of heating and cooling degree-day sums. The information supplied here is related to the research article titled "Energy demand for the heating and cooling of residential houses in Finland in a changing climate" [1].

Efficient numerical simulation of heat storage in subsurface georeservoirs

NASA Astrophysics Data System (ADS)

Boockmeyer, A.; Bauer, S.

2015-12-01

The transition of the German energy market towards renewable energy sources, e.g. wind or solar power, requires energy storage technologies to compensate for their fluctuating production. Large amounts of energy could be stored in georeservoirs such as porous formations in the subsurface. One possibility here is to store heat with high temperatures of up to 90°C through borehole heat exchangers (BHEs) since more than 80 % of the total energy consumption in German households are used for heating and hot water supply. Within the ANGUS+ project potential environmental impacts of such heat storages are assessed and quantified. Numerical simulations are performed to predict storage capacities, storage cycle times, and induced effects. For simulation of these highly dynamic storage sites, detailed high-resolution models are required. We set up a model that accounts for all components of the BHE and verified it using experimental data. The model ensures accurate simulation results but also leads to large numerical meshes and thus high simulation times. In this work, we therefore present a numerical model for each type of BHE (single U, double U and coaxial) that reduces the number of elements and the simulation time significantly for use in larger scale simulations. The numerical model includes all BHE components and represents the temporal and spatial temperature distribution with an accuracy of less than 2% deviation from the fully discretized model. By changing the BHE geometry and using equivalent parameters, the simulation time is reduced by a factor of ~10 for single U-tube BHEs, ~20 for double U-tube BHEs and ~150 for coaxial BHEs. Results of a sensitivity study that quantify the effects of different design and storage formation parameters on temperature distribution and storage efficiency for heat storage using multiple BHEs are then shown. It is found that storage efficiency strongly depends on the number of BHEs composing the storage site, their distance and the cycle time. The temperature distribution is most sensitive to thermal conductivity of both borehole grouting and storage formation while storage efficiency is mainly controlled by the thermal conductivity of the storage formation.

DYNECHARM++: a toolkit to simulate coherent interactions of high-energy charged particles in complex structures

NASA Astrophysics Data System (ADS)

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.

Analysis of retarding field energy analyzer transmission by simulation of ion trajectories

NASA Astrophysics Data System (ADS)

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.

Environmental assessment of alternative pasteurization technologies for fluid milk production using process simulation

USDA-ARS?s Scientific Manuscript database

Fluid milk processing (FMP) has significant environmental impact because of its high energy use. High temperature short time (HTST) pasteurization is the third most energy intensive operation comprising about 16% of total energy use, after clean-in-place operations and packaging. Nonthermal processe...

Environmental assessment of alternative pasteurization technologies for fluid milk production using process simulation

USDA-ARS?s Scientific Manuscript database

JUSTIFICATION Fluid milk processing (FMP) has significant environmental impact because of its high energy use and greenhouse gas (GHG) emissions. High temperature short time (HTST) pasteurization is the third most energy intense operation in FMP comprising about 16% of total energy use, after clean-...

Simulations of High-Gain Shock-Ignited Inertial-Confinement-Fusion Implosions Using Less Than 1 MJ of Direct KrF Laser Energy

DTIC Science & Technology

2009-05-01

transport, and thermonuclear burn. Using FAST, three classes of shock-ignited targets were designed that achieve one-dimensional fusion - energy gains in the...MJ) G a in Figure 1: Results of one-dimensional simulations showing the fusion energy gain as a function of KrF laser energy for three classes of...rises smoothly (according to a double power (a) Spike width: 160 ps (b) Spike power: 1530 TW Figure 4: Examples of fusion - energy gain contours for a shock

Influence of photon energy cuts on PET Monte Carlo simulation results.

PubMed

Mitev, Krasimir; Gerganov, Georgi; Kirov, Assen S; Schmidtlein, C Ross; Madzhunkov, Yordan; Kawrakow, Iwan

2012-07-01

The purpose of this work is to study the influence of photon energy cuts on the results of positron emission tomography (PET) Monte Carlo (MC) simulations. MC simulations of PET scans of a box phantom and the NEMA image quality phantom are performed for 32 photon energy cut values in the interval 0.3-350 keV using a well-validated numerical model of a PET scanner. The simulations are performed with two MC codes, egs_pet and GEANT4 Application for Tomographic Emission (GATE). The effect of photon energy cuts on the recorded number of singles, primary, scattered, random, and total coincidences as well as on the simulation time and noise-equivalent count rate is evaluated by comparing the results for higher cuts to those for 1 keV cut. To evaluate the effect of cuts on the quality of reconstructed images, MC generated sinograms of PET scans of the NEMA image quality phantom are reconstructed with iterative statistical reconstruction. The effects of photon cuts on the contrast recovery coefficients and on the comparison of images by means of commonly used similarity measures are studied. For the scanner investigated in this study, which uses bismuth germanate crystals, the transport of Bi X(K) rays must be simulated in order to obtain unbiased estimates for the number of singles, true, scattered, and random coincidences as well as for an unbiased estimate of the noise-equivalent count rate. Photon energy cuts higher than 170 keV lead to absorption of Compton scattered photons and strongly increase the number of recorded coincidences of all types and the noise-equivalent count rate. The effect of photon cuts on the reconstructed images and the similarity measures used for their comparison is statistically significant for very high cuts (e.g., 350 keV). The simulation time decreases slowly with the increase of the photon cut. The simulation of the transport of characteristic x rays plays an important role, if an accurate modeling of a PET scanner system is to be achieved. The simulation time decreases slowly with the increase of the cut which, combined with the accuracy loss at high cuts, means that the usage of high photon energy cuts is not recommended for the acceleration of MC simulations.

On the energy footprint of I/O management in Exascale HPC systems

DOE PAGES

Dorier, Matthieu; Yildiz, Orcun; Ibrahim, Shadi; ...

2016-03-21

The advent of unprecedentedly scalable yet energy hungry Exascale supercomputers poses a major challenge in sustaining a high performance-per-watt ratio. With I/O management acquiring a crucial role in supporting scientific simulations, various I/O management approaches have been proposed to achieve high performance and scalability. But, the details of how these approaches affect energy consumption have not been studied yet. Therefore, this paper aims to explore how much energy a supercomputer consumes while running scientific simulations when adopting various I/O management approaches. In particular, we closely examine three radically different I/O schemes including time partitioning, dedicated cores, and dedicated nodes. Tomore » accomplish this, we implement the three approaches within the Damaris I/O middleware and perform extensive experiments with one of the target HPC applications of the Blue Waters sustained-petaflop supercomputer project: the CM1 atmospheric model. Our experimental results obtained on the French Grid'5000 platform highlight the differences among these three approaches and illustrate in which way various configurations of the application and of the system can impact performance and energy consumption. Moreover, we propose and validate a mathematical model that estimates the energy consumption of a HPC simulation under different I/O approaches. This proposed model gives hints to pre-select the most energy-efficient I/O approach for a particular simulation on a particular HPC system and therefore provides a step towards energy-efficient HPC simulations in Exascale systems. To the best of our knowledge, our work provides the first in-depth look into the energy-performance tradeoffs of I/O management approaches.« less

TU-CD-207-01: Characterization of Breast Tissue Composition Using Spectral Mammography

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

Ding, H; Cho, H; Kumar, N

Purpose: To investigate the feasibility of characterizing the chemical composition of breast tissue, in terms of water and lipid, by using spectral mammography in simulation and postmortem studies. Methods: Analytical simulations were performed to obtain low- and high-energy signals of breast tissue based on previously reported water, lipid, and protein contents. Dual-energy decomposition was used to characterize the simulated breast tissue into water and lipid basis materials and the measured water density was compared to the known value. In experimental studies, postmortem breasts were imaged with a spectral mammography system based on a scanning multi-slit Si strip photon-counting detector. Low-more » and high-energy images were acquired simultaneously from a single exposure by sorting the recorded photons into the corresponding energy bins. Dual-energy material decomposition of the low- and high-energy images yielded individual pixel measurements of breast tissue composition in terms of water and lipid thicknesses. After imaging, each postmortem breast was chemically decomposed into water, lipid and protein. The water density calculated from chemical analysis was used as the reference gold standard. Correlation of the water density measurements between spectral mammography and chemical analysis was analyzed using linear regression. Results: Both simulation and postmortem studies showed good linear correlation between the decomposed water thickness using spectral mammography and chemical analysis. The slope of the linear fitting function in the simulation and postmortem studies were 1.15 and 1.21, respectively. Conclusion: The results indicate that breast tissue composition, in terms of water and lipid, can be accurately measured using spectral mammography. Quantitative breast tissue composition can potentially be used to stratify patients according to their breast cancer risk.« less

A gas-dynamical approach to radiation pressure acceleration

NASA Astrophysics Data System (ADS)

Schmidt, Peter; Boine-Frankenheim, Oliver

2016-06-01

The study of high intensity ion beams driven by high power pulsed lasers is an active field of research. Of particular interest is the radiation pressure acceleration, for which simulations predict narrow band ion energies up to GeV. We derive a laser-piston model by applying techniques for non-relativistic gas-dynamics. The model reveals a laser intensity limit, below which sufficient laser-piston acceleration is impossible. The relation between target thickness and piston velocity as a function of the laser pulse length yields an approximation for the permissible target thickness. We performed one-dimensional Particle-In-Cell simulations to confirm the predictions of the analytical model. These simulations also reveal the importance of electromagnetic energy transport. We find that this energy transport limits the achievable compression and rarefies the plasma.

Simulation of inclined air showers

NASA Astrophysics Data System (ADS)

Dorofeev, Alexei V.

The purpose of this research is simulation of Horizontal Air Showers (HAS) - Extensive Air Showers (EAS), where the cascade of particles is initiated by a primary particle with Ultra High Energy, entering the atmosphere of the Earth at zenith angles more than 70°. Particles from these HAS are detected at the ground level by the Surface Detector part of the Auger Observatory. Existing simulation models (most of them are Monte-Carlo) have limitations which come from the fact that one can't follow each and every particle and interaction in the EAS. The proposed model is a semi-analytic solution to the cascade equations, which incorporates probability functions for the most advanced hadronic interaction models available today--UrQMD for the low-energy region and NEXUS for the high energy region.

A study of microkinetic adjustments required to match shock wave experiments and Monte Carlo Direct Simulation for a wide Mach number range

NASA Technical Reports Server (NTRS)

Pham-Van-diep, Gerald C.; Muntz, E. Phillip; Erwin, Daniel A.

1990-01-01

Shock wave thickness predictions from Monte Carlo Direct Simulations, using differential scattering and the Maitland-Smith-Aziz interatomic potential, underpredict experiments as shock Mach numbers increase above about 4. Examination of several sources of data has indicated that at relatively high energies the repulsive portion of accepted potentials such as the Maitland-Smith-Aziz may be too steep. An Exponential-6 potential due to Ross, based on high energy molecular beam scattering data and shock velocity measurements in liquid argon, has been combined with the lower energy portion of the Maitland-Smith-Aziz potential. When this hybrid potential is used in Monte Carlo Direct Simulations, agreement with experiments is improved over the previous predictions using the pure Maitland-Smith-Aziz form.

Interactive Physical Simulation of Catheter Motion within Mayor Vessel Structures and Cavities for ASD/VSD Treatment

NASA Astrophysics Data System (ADS)

Becherer, Nico; Hesser, Jürgen; Kornmesser, Ulrike; Schranz, Dietmar; Männer, Reinhard

2007-03-01

Simulation systems are becoming increasingly essential in medical education. Hereby, capturing the physical behaviour of the real world requires a sophisticated modelling of instruments within the virtual environment. Most models currently used are not capable of user interactive simulations due to the computation of the complex underlying analytical equations. Alternatives are often based on simplifying mass-spring systems, being able to deliver high update rates that come at the cost of less realistic motion. In addition, most techniques are limited to narrow and tubular vessel structures or restrict shape alterations to two degrees of freedom, not allowing instrument deformations like torsion. In contrast, our approach combines high update rates with highly realistic motion and can in addition be used with respect to arbitrary structures like vessels or cavities (e.g. atrium, ventricle) without limiting the degrees of freedom. Based on energy minimization, bending energies and vessel structures are considered as linear elastic elements; energies are evaluated at regularly spaced points on the instrument, while the distance of the points is fixed, i.e. we simulate an articulated structure of joints with fixed connections between them. Arbitrary tissue structures are modeled through adaptive distance fields and are connected by nodes via an undirected graph system. The instrument points are linked to nodes by a system of rules. Energy minimization uses a Quasi Newton method without preconditioning and, hereby, gradients are estimated using a combination of analytical and numerical terms. Results show a high quality in motion simulation when compared to a phantom model. The approach is also robust and fast. Simulating an instrument with 100 joints runs at 100 Hz on a 3 GHz PC.

Kosol Kiatreungwattana | NREL

Science.gov Websites

Kosol Kiatreungwattana Kosol Kiatreungwattana Senior Engineer - Building and Renewable Energy experience in building energy systems and renewable technologies, building energy codes, LEED certified projects, sustainable high performance building design, building energy simulation analysis/optimization

In situ nanoindentation study on plasticity and work hardening in aluminium with incoherent twin boundaries.

PubMed

Bufford, D; Liu, Y; Wang, J; Wang, H; Zhang, X

2014-09-10

Nanotwinned metals have been the focus of intense research recently, as twin boundaries may greatly enhance mechanical strength, while maintaining good ductility, electrical conductivity and thermal stability. Most prior studies have focused on low stacking-fault energy nanotwinned metals with coherent twin boundaries. In contrast, the plasticity of twinned high stacking-fault energy metals, such as aluminium with incoherent twin boundaries, has not been investigated. Here we report high work hardening capacity and plasticity in highly twinned aluminium containing abundant Σ3{112} incoherent twin boundaries based on in situ nanoindentation studies in a transmission electron microscope and corresponding molecular dynamics simulations. The simulations also reveal drastic differences in deformation mechanisms between nanotwinned copper and twinned aluminium ascribed to stacking-fault energy controlled dislocation-incoherent twin boundary interactions. This study provides new insight into incoherent twin boundary-dominated plasticity in high stacking-fault energy twinned metals.

Influences of thermal deformation of cavity mirrors induced by high energy DF laser to beam quality under the simulated real physical circumstances

NASA Astrophysics Data System (ADS)

Deng, Shaoyong; Zhang, Shiqiang; He, Minbo; Zhang, Zheng; Guan, Xiaowei

2017-05-01

The positive-branch confocal unstable resonator with inhomogeneous gain medium was studied for the normal used high energy DF laser system. The fast changing process of the resonator's eigenmodes was coupled with the slow changing process of the thermal deformation of cavity mirrors. Influences of the thermal deformation of cavity mirrors to the outcoupled beam quality and transmission loss of high frequency components of high energy laser were computed. The simulations are done through programs compiled by MATLAB and GLAD software and the method of combination of finite elements and Fox-li iteration algorithm was used. Effects of thermal distortion, misaligned of cavity mirrors and inhomogeneous distribution of gain medium were introduced to simulate the real physical circumstances of laser cavity. The wavefront distribution and beam quality (including RMS of wavefront, power in the bucket, Strehl ratio, diffraction limit β, position of the beam spot center, spot size and intensity distribution in far-field ) of the distorted outcoupled beam were studied. The conclusions of the simulation agree with the experimental results. This work would supply references of wavefront correction range to the adaptive optics system of interior alleyway.

Ultra-High-Contrast Laser Acceleration of Relativistic Electrons in Solid Targets

NASA Astrophysics Data System (ADS)

Higginson, Drew Pitney

The cone-guided fast ignition approach to Inertial Confinement Fusion requires laser-accelerated relativistic electrons to deposit kilojoules of energy within an imploded fuel core to initiate fusion burn. One obstacle to coupling electron energy into the core is the ablation of material, known as preplasma, by laser energy proceeding nanoseconds prior to the main pulse. This causes the laser-absorption surface to be pushed back hundreds of microns from the initial target surface; thus increasing the distance that electrons must travel to reach the imploded core. Previous experiments have shown an order of magnitude decrease in coupling into surrogate targets when intentionally increasing the amount of preplasma. Additionally, for electrons to deposit energy within the core, they should have kinetic energies on the order of a few MeV, as less energetic electrons will be stopped prior to the core and more energetic electrons will pass through the core without depositing much energy. Thus a quantitative understanding of the electron energy spectrum and how it responds to varied laser parameters is paramount for fast ignition. For the first time, this dissertation quantitatively investigates the acceleration of electrons using an ultra-high-contrast laser. Ultra-high-contrast lasers reduce the laser energy that reaches the target prior to the main pulse; drastically reducing the amount of preplasma. Experiments were performed in a cone-wire geometry relevant to fast ignition. These experiments irradiated the inner-tip of a Au cone with the laser and observed electrons that passed through a Cu wire attached to the outer-tip of the cone. The total emission of Kalpha x-rays is used as a diagnostic to infer the electron energy coupled into the wire. Imaging the x-ray emission allowed an effective path-length of electrons within the wire to be determined, which constrained the electron energy spectrum. Experiments were carried out on the ultra-high-contrast Trident laser at Los Alamos National Laboratory and at the low-contrast Titan laser at Lawrence Livermore National Laboratory. The targets were irradiated using these 1.054 microm wavelength lasers at intensities from 1019 to 10 20 W/cm2. The coupling of energy into the Cu wire was found to be 2.7x higher when the preplasma was reduced using high-contrast. Additionally, higher laser intensity elongated the effective path-length of electrons within the wire, indicating that their kinetic energy was higher. To understand the physics behind laser-acceleration of electrons and to examine how this mechanism is affected by the presence of preplasma, simulations were performed to model the laser interaction. This simulations modeled the interaction using a 0.1 to 3 microm exponential preplasma scale length for the high-contrast cases and hydronamically simulated longer scale preplasma (˜25 microm) for the low-contrast case. The simulations show that absorption of laser light increases from only 20% with a 0.1 microm scale length to nearly 90% with a long low-contrast-type preplasma. However, as observed in experiments, a smaller fraction of this absorbed energy is transported to the diagnostic wire, which is due to an increased distance that the electrons must travel to reach the wire and increase angular divergence of the electrons. The simulations show that increasing the preplasma scale length from 0.1 to 3 microm increases the average energy by a factor of 2.5x. This is consistent with an increased interaction length over which the electrons can gain energy from the laser. The simulated electrons are compared with experimental data by injecting them into another simulation modeling the transport of electrons through the cone-wire target. This method quantitatively reproduced the experimentally measured the Kalpha x-ray emission profiles in the high-contrast cases, which gives confidence in the simulations and the generated electron distributions. By showing that the reduction of preplasma increases coupling into surrogate targets this work shows a significant advantage for the fast ignition scheme. Such work gives confidence to facilities that increasing the contrast of their laser systems will increase electron coupling. Additionally, detailed investigation of these high-contrast systems will aid researchers in understanding the effect that preplasma has on the acceleration of electrons.

A Large-Particle Monte Carlo Code for Simulating Non-Linear High-Energy Processes Near Compact Objects

NASA Technical Reports Server (NTRS)

Stern, Boris E.; Svensson, Roland; Begelman, Mitchell C.; Sikora, Marek

1995-01-01

High-energy radiation processes in compact cosmic objects are often expected to have a strongly non-linear behavior. Such behavior is shown, for example, by electron-positron pair cascades and the time evolution of relativistic proton distributions in dense radiation fields. Three independent techniques have been developed to simulate these non-linear problems: the kinetic equation approach; the phase-space density (PSD) Monte Carlo method; and the large-particle (LP) Monte Carlo method. In this paper, we present the latest version of the LP method and compare it with the other methods. The efficiency of the method in treating geometrically complex problems is illustrated by showing results of simulations of 1D, 2D and 3D systems. The method is shown to be powerful enough to treat non-spherical geometries, including such effects as bulk motion of the background plasma, reflection of radiation from cold matter, and anisotropic distributions of radiating particles. It can therefore be applied to simulate high-energy processes in such astrophysical systems as accretion discs with coronae, relativistic jets, pulsar magnetospheres and gamma-ray bursts.

High-energy multiple muons and heavy primary cosmic-rays

NASA Technical Reports Server (NTRS)

Mizutani, K.; Sato, T.; Takahashi, T.; Higashi, S.

1985-01-01

Three-dimensional simulations were carried out on high-energy multiple muons. On the lateral spread, the comparison with the deep underground observations indicates that the primary cosmic rays include heavy nuclei of high content. A method to determine the average mass number of primary particles in the energy around 10 to the 15th power eV is suggested.

Trajectory study of supercollision relaxation in highly vibrationally excited pyrazine and CO2.

PubMed

Li, Ziman; Sansom, Rebecca; Bonella, Sara; Coker, David F; Mullin, Amy S

2005-09-01

Classical trajectory calculations were performed to simulate state-resolved energy transfer experiments of highly vibrationally excited pyrazine (E(vib) = 37,900 cm(-1)) and CO(2), which were conducted using a high-resolution transient infrared absorption spectrometer. The goal here is to use classical trajectories to simulate the supercollision energy transfer pathway wherein large amounts of energy are transferred in single collisions in order to compare with experimental results. In the trajectory calculations, Newton's laws of motion are used for the molecular motion, isolated molecules are treated as collections of harmonic oscillators, and intermolecular potentials are formed by pairwise Lennard-Jones potentials. The calculations qualitatively reproduce the observed energy partitioning in the scattered CO(2) molecules and show that the relative partitioning between bath rotation and translation is dependent on the moment of inertia of the bath molecule. The simulations show that the low-frequency modes of the vibrationally excited pyrazine contribute most to the strong collisions. The majority of collisions lead to small DeltaE values and primarily involve single encounters between the energy donor and acceptor. The large DeltaE exchanges result from both single impulsive encounters and chattering collisions that involve multiple encounters.

How high energy fluxes may affect Rayleigh-Taylor instability growth in young supernova remnants

NASA Astrophysics Data System (ADS)

Kuranz, C. C.; Park, H.-S.; Huntington, C. M.; Miles, A. R.; Remington, B. A.; Drake, R. P.; Tranthan, M. A.; Handy, T. A.; Shvarts, D.; Malamud, G.; Shimony, A.; Shvarts, D.; Kline, J.; Flippo, K. A.; Doss, F. W.; Plewa, T.

2017-10-01

Energy-transport effects can alter the structure that develops as a supernova evolves into a supernova remnant. The Rayleigh Taylor instability is thought to produce structure at the interface between the stellar ejecta and the circumstellar matter, based on simple models and hydrodynamic simulations. Simulations predict that RT produces structures at this interface, having a range of spatial scales. When the CSM is dense enough, as in the case of SN 1993J, the hot shocked matter can produce significant radiative fluxes that affect the emission from the SNR. Here we report experimental results from the National Ignition Facility to explore how large energy fluxes, which are present in supernovae such as SN 1993J, might affect this structure. We present data and simulations from Rayleigh-Taylor instability experiments in high- and low- energy flux experiments performed at the National Ignition Facility. We also will discuss the apparent, larger role of heat conduction when we closely examined the comparison between the experimental results, and the SNR observations and models. This work is funded by the NNSA-DS and SC-OFES Joint Program in High-Energy-Density Laboratory Plasmas, Grant Number DE-NA0002956.

QM/MM free energy simulations: recent progress and challenges

PubMed Central

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

Poly- Versus Mono-Energetic Dual-Spectrum Non-Intrusive Inspection of Cargo Containers

NASA Astrophysics Data System (ADS)

Martz, Harry E.; Glenn, Steven M.; Smith, Jerel A.; Divin, Charles J.; Azevedo, Stephen G.

2017-07-01

In this paper, based on an invited talk at SORMA (May 2016), we present an overview of x-ray sources, detectors and system configurations for non-intrusive inspection (NII) of cargo containers. Our emphasis is on dual-energy x-ray NII for detecting high-atomic-number (Z ≥ 72) materials such as tungsten shielding and special nuclear materials (SNM). Standard single-energy (MeV and above) x-rays needed to penetrate and image cargo provide little SNM contrast, whereas dual-energy x-ray NII is demonstrated as a way to improve the selectivity of materials with Z<;72 vs. those with Z ≥ 72. For two possible dual-energy x-ray source technologies - polyenergetic dual-energy (PDE) and quasi-monoenergetic x-ray sources (QMXS) - we investigate their trade-offs and future prospects using experimental and simulated results. The reduced scatter and larger separation of low- and high-energy photons provided by QMXS offers improved high-Z material contrast, but practical considerations such as flux and pulse rate need to be solved before making a deployable system. Straight-ray simulations show factor of four increases in contrast for QMXS over PDE scans of tin (Z=50) and iron (Z=26) relative to a uranium plate (Z=92) behind 20 cm of iron simulated cargo.

Energetic Profile of the Basketball Exercise Simulation Test in Junior Elite Players.

PubMed

Latzel, Richard; Hoos, Olaf; Stier, Sebastian; Kaufmann, Sebastian; Fresz, Volker; Reim, Dominik; Beneke, Ralph

2017-11-28

To analyze the energetic profile of the basketball exercise simulation test (BEST). 10 male elite junior basketball players (age: 15.5±0.6yrs, height: 180±9cm, body mass: 66.1±11.2kg) performed a modified BEST (20 circuits consisting of jumping, sprinting, jogging, shuffling, and short breaks) simulating professional basketball game play. Circuit time, sprint time, sprint decrement, oxygen uptake (VO2), heart rate (HR), and blood lactate concentration (BLC) were obtained. Metabolic energy and metabolic power above rest (W tot , P tot ) as well as energy share in terms of aerobic (W aer ), glycolytic (W blc ), and high energy phosphates (W PCr ) were calculated from VO2 during exercise, net lactate production, and the fast component of post-exercise VO2 kinetics, respectively. W aer , W blc , and W PCr reflect 89±2%, 5±1%, and 6±1% of total energy needed, respectively. Assuming an aerobic replenishment of PCr energy stores during short breaks, the adjusted energy share yielded W aer : 66±4%, W blc : 5±1%, and W PCr : 29±1%. W aer and W PCr were negatively correlated (-0.72, -0.59) with sprint time, which was not the case for W blc . Consistent with general findings on energy system interaction during repeated high intensity exercise bouts, the intermittent profile of the BEST relies primarily on aerobic energy combined with repetitive supplementation by anaerobic utilization of high energy phosphates.

Methodology for the preliminary design of high performance schools in hot and humid climates

NASA Astrophysics Data System (ADS)

Im, Piljae

A methodology to develop an easy-to-use toolkit for the preliminary design of high performance schools in hot and humid climates was presented. The toolkit proposed in this research will allow decision makers without simulation knowledge easily to evaluate accurately energy efficient measures for K-5 schools, which would contribute to the accelerated dissemination of energy efficient design. For the development of the toolkit, first, a survey was performed to identify high performance measures available today being implemented in new K-5 school buildings. Then an existing case-study school building in a hot and humid climate was selected and analyzed to understand the energy use pattern in a school building and to be used in developing a calibrated simulation. Based on the information from the previous step, an as-built and calibrated simulation was then developed. To accomplish this, five calibration steps were performed to match the simulation results with the measured energy use. The five steps include: (1) Using an actual 2006 weather file with measured solar radiation, (2) Modifying lighting & equipment schedule using ASHRAE's RP-1093 methods, (3) Using actual equipment performance curves (i.e., scroll chiller), (4) Using the Winkelmann's method for the underground floor heat transfer, and (5) Modifying the HVAC and room setpoint temperature based on the measured field data. Next, the calibrated simulation of the case-study K-5 school was compared to an ASHRAE Standard 90.1-1999 code-compliant school. In the next step, the energy savings potentials from the application of several high performance measures to an equivalent ASHRAE Standard 90.1-1999 code-compliant school. The high performance measures applied included the recommendations from the ASHRAE Advanced Energy Design Guides (AEDG) for K-12 and other high performance measures from the literature review as well as a daylighting strategy and solar PV and thermal systems. The results show that the net energy consumption of the final high performance school with the solar thermal and a solar PV system would be 1,162.1 MMBtu, which corresponds to the 14.9 kBtu/sqft-yr of EUI. The calculated final energy and cost savings over the code compliant school are 68.2% and 69.9%, respectively. As a final step of the research, specifications for a simplified easy-to-use toolkit were then developed, and a prototype screenshot of the toolkit was developed. The toolkit is expected to be used by non-technical decision-maker to select and evaluate high performance measures for a new school building in terms of energy and cost savings in a quick and easy way.

Contribution to solving the energy crisis - Simulating the prospects for low cost energy through silicon solar cells

NASA Technical Reports Server (NTRS)

Kran, A.

1978-01-01

PECAN (Photovoltaic Energy Conversion Analysis) is a highly interactive decision analysis and support system. It simulates the prospects for widespread use of solar cells for the generation of electrical power. PECAN consists of a set of integrated APL functions for evaluating the potential of terrestrial photovoltaics. Specifically, the system is a deterministic simulator, which translates present and future manufacturing technology into economic and financial terms, using the production unit concept. It guides solar cell development in three areas: tactical decision making, strategic planning, and the formulation of alternative options.

Monte Carlo simulation of steady state shock structure including cosmic ray mediation and particle escape

NASA Technical Reports Server (NTRS)

Ellison, D. C.; Jones, F. C.; Eichler, D.

1983-01-01

Both hydrodynamic calculations (Drury and Volk, 1981, and Axford et al., 1982) and kinetic simulations imply the existence of thermal subshocks in high-Mach-number cosmic-ray-mediated shocks. The injection efficiency of particles from the thermal background into the diffusive shock-acceleration process is determined in part by the sharpness and compression ratio of these subshocks. Results are reported for a Monte Carlo simulation that includes both the back reaction of accelerated particles on the inflowing plasma, producing a smoothing of the shock transition, and the free escape of particles allowing arbitrarily large overall compression ratios in high-Mach-number steady-state shocks. Energy spectra and estimates of the proportion of thermal ions accelerated to high energy are obtained.

Monte Carlo simulation of steady state shock structure including cosmic ray mediation and particle escape

NASA Astrophysics Data System (ADS)

Ellison, D. C.; Jones, F. C.; Eichler, D.

1983-08-01

Both hydrodynamic calculations (Drury and Volk, 1981, and Axford et al., 1982) and kinetic simulations imply the existence of thermal subshocks in high-Mach-number cosmic-ray-mediated shocks. The injection efficiency of particles from the thermal background into the diffusive shock-acceleration process is determined in part by the sharpness and compression ratio of these subshocks. Results are reported for a Monte Carlo simulation that includes both the back reaction of accelerated particles on the inflowing plasma, producing a smoothing of the shock transition, and the free escape of particles allowing arbitrarily large overall compression ratios in high-Mach-number steady-state shocks. Energy spectra and estimates of the proportion of thermal ions accelerated to high energy are obtained.

Wind Energy System Time-domain (WEST) analyzers using hybrid simulation techniques

NASA Technical Reports Server (NTRS)

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.

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

DOE PAGES

Amundson, James; Macridin, Alexandru; Spentzouris, Panagiotis

2014-07-28

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

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

NASA Astrophysics Data System (ADS)

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.

The Energy Coding of a Structural Neural Network Based on the Hodgkin-Huxley Model.

PubMed

Zhu, Zhenyu; Wang, Rubin; Zhu, Fengyun

2018-01-01

Based on the Hodgkin-Huxley model, the present study established a fully connected structural neural network to simulate the neural activity and energy consumption of the network by neural energy coding theory. The numerical simulation result showed that the periodicity of the network energy distribution was positively correlated to the number of neurons and coupling strength, but negatively correlated to signal transmitting delay. Moreover, a relationship was established between the energy distribution feature and the synchronous oscillation of the neural network, which showed that when the proportion of negative energy in power consumption curve was high, the synchronous oscillation of the neural network was apparent. In addition, comparison with the simulation result of structural neural network based on the Wang-Zhang biophysical model of neurons showed that both models were essentially consistent.

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

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

NONE

1992-12-31

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

Development of EnergyPlus Utility to Batch Simulate Building Energy Performance on a National Scale

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

Valencia, Jayson F.; Dirks, James A.

2008-08-29

EnergyPlus is a simulation program that requires a large number of details to fully define and model a building. Hundreds or even thousands of lines in a text file are needed to run the EnergyPlus simulation depending on the size of the building. To manually create these files is a time consuming process that would not be practical when trying to create input files for thousands of buildings needed to simulate national building energy performance. To streamline the process needed to create the input files for EnergyPlus, two methods were created to work in conjunction with the National Renewable Energymore » Laboratory (NREL) Preprocessor; this reduced the hundreds of inputs needed to define a building in EnergyPlus to a small set of high-level parameters. The first method uses Java routines to perform all of the preprocessing on a Windows machine while the second method carries out all of the preprocessing on the Linux cluster by using an in-house built utility called Generalized Parametrics (GPARM). A comma delimited (CSV) input file is created to define the high-level parameters for any number of buildings. Each method then takes this CSV file and uses the data entered for each parameter to populate an extensible markup language (XML) file used by the NREL Preprocessor to automatically prepare EnergyPlus input data files (idf) using automatic building routines and macro templates. Using a Linux utility called “make”, the idf files can then be automatically run through the Linux cluster and the desired data from each building can be aggregated into one table to be analyzed. Creating a large number of EnergyPlus input files results in the ability to batch simulate building energy performance and scale the result to national energy consumption estimates.« less

Issues for Simulation of Galactic Cosmic Ray Exposures for Radiobiological Research at Ground-Based Accelerators

PubMed Central

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

2015-01-01

For radiobiology research on the health risks of galactic cosmic rays (GCR) ground-based accelerators have been used with mono-energetic beams of single high charge, Z and energy, E (HZE) particles. In this paper, we consider the pros and cons of a GCR reference field at a particle accelerator. At the NASA Space Radiation Laboratory (NSRL), we have proposed a GCR simulator, which implements a new rapid switching mode and higher energy beam extraction to 1.5 GeV/u, in order to integrate multiple ions into a single simulation within hours or longer for chronic exposures. After considering the GCR environment and energy limitations of NSRL, we performed extensive simulation studies using the stochastic transport code, GERMcode (GCR Event Risk Model) to define a GCR reference field using 9 HZE particle beam–energy combinations each with a unique absorber thickness to provide fragmentation and 10 or more energies of proton and 4He beams. The reference field is shown to well represent the charge dependence of GCR dose in several energy bins behind shielding compared to a simulated GCR environment. However, a more significant challenge for space radiobiology research is to consider chronic GCR exposure of up to 3 years in relation to simulations with animal models of human risks. We discuss issues in approaches to map important biological time scales in experimental models using ground-based simulation, with extended exposure of up to a few weeks using chronic or fractionation exposures. A kinetics model of HZE particle hit probabilities suggests that experimental simulations of several weeks will be needed to avoid high fluence rate artifacts, which places limitations on the experiments to be performed. Ultimately risk estimates are limited by theoretical understanding, and focus on improving knowledge of mechanisms and development of experimental models to improve this understanding should remain the highest priority for space radiobiology research. PMID:26090339

Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids

NASA Astrophysics Data System (ADS)

Cheng, Bingqing; Ceriotti, Michele

2018-02-01

The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from trivial, so the potential energy of a system is often used as a proxy. In this paper, we use a combination of thermodynamic integration methods to accurately evaluate the Gibbs free energies associated with defects in crystals, including the vacancy formation energy in bcc iron, and the stacking fault energy in fcc nickel, iron, and cobalt. We quantify the importance of entropic and anharmonic effects in determining the free energies of defects at high temperatures, and show that the potential energy approximation as well as the harmonic approximation may produce inaccurate or even qualitatively wrong results. Our calculations manifest the necessity to employ accurate free energy methods such as thermodynamic integration to estimate the stability of crystallographic defects at high temperatures.

An empirical potential for simulating vacancy clusters in tungsten.

PubMed

Mason, D R; Nguyen-Manh, D; Becquart, C S

2017-12-20

We present an empirical interatomic potential for tungsten, particularly well suited for simulations of vacancy-type defects. We compare energies and structures of vacancy clusters generated with the empirical potential with an extensive new database of values computed using density functional theory, and show that the new potential predicts low-energy defect structures and formation energies with high accuracy. A significant difference to other popular embedded-atom empirical potentials for tungsten is the correct prediction of surface energies. Interstitial properties and short-range pairwise behaviour remain similar to the Ackford-Thetford potential on which it is based, making this potential well-suited to simulations of microstructural evolution following irradiation damage cascades. Using atomistic kinetic Monte Carlo simulations, we predict vacancy cluster dissociation in the range 1100-1300 K, the temperature range generally associated with stage IV recovery.

Intelligent Cooperative MAC Protocol for Balancing Energy Consumption

NASA Astrophysics Data System (ADS)

Wu, S.; Liu, K.; Huang, B.; Liu, F.

To extend the lifetime of wireless sensor networks, we proposed an intelligent balanced energy consumption cooperative MAC protocol (IBEC-CMAC) based on the multi-node cooperative transmission model. The protocol has priority to access high-quality channels for reducing energy consumption of each transmission. It can also balance the energy consumption among cooperative nodes by using high residual energy nodes instead of excessively consuming some node's energy. Simulation results show that IBEC-CMAC can obtain longer network lifetime and higher energy utilization than direct transmission.

Fast Computation of High Energy Elastic Collision Scattering Angle for Electric Propulsion Plume Simulation (Conference Paper with Briefing Charts)

DTIC Science & Technology

2016-07-10

Elastic Collision Scattering Angle for Electric Propulsion Plume Simulation 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6...atom needs to be sampled; however, it is confirmed that initial target atom velocity does not play significant role in typical electric propulsion ...by ANSI Std. 239.18 Fast Computation of High Energy Elastic Collision Scattering Angle for Electric Propulsion Plume Simulation∗ Samuel J. Araki1

THE MIRA–TITAN UNIVERSE: PRECISION PREDICTIONS FOR DARK ENERGY SURVEYS

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

Heitmann, Katrin; Habib, Salman; Biswas, Rahul

2016-04-01

Large-scale simulations of cosmic structure formation play an important role in interpreting cosmological observations at high precision. The simulations must cover a parameter range beyond the standard six cosmological parameters and need to be run at high mass and force resolution. A key simulation-based task is the generation of accurate theoretical predictions for observables using a finite number of simulation runs, via the method of emulation. Using a new sampling technique, we explore an eight-dimensional parameter space including massive neutrinos and a variable equation of state of dark energy. We construct trial emulators using two surrogate models (the linear powermore » spectrum and an approximate halo mass function). The new sampling method allows us to build precision emulators from just 26 cosmological models and to systematically increase the emulator accuracy by adding new sets of simulations in a prescribed way. Emulator fidelity can now be continuously improved as new observational data sets become available and higher accuracy is required. Finally, using one ΛCDM cosmology as an example, we study the demands imposed on a simulation campaign to achieve the required statistics and accuracy when building emulators for investigations of dark energy.« less

The mira-titan universe. Precision predictions for dark energy surveys

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

Heitmann, Katrin; Bingham, Derek; Lawrence, Earl

2016-03-28

Large-scale simulations of cosmic structure formation play an important role in interpreting cosmological observations at high precision. The simulations must cover a parameter range beyond the standard six cosmological parameters and need to be run at high mass and force resolution. A key simulation-based task is the generation of accurate theoretical predictions for observables using a finite number of simulation runs, via the method of emulation. Using a new sampling technique, we explore an eight-dimensional parameter space including massive neutrinos and a variable equation of state of dark energy. We construct trial emulators using two surrogate models (the linear powermore » spectrum and an approximate halo mass function). The new sampling method allows us to build precision emulators from just 26 cosmological models and to systematically increase the emulator accuracy by adding new sets of simulations in a prescribed way. Emulator fidelity can now be continuously improved as new observational data sets become available and higher accuracy is required. Finally, using one ΛCDM cosmology as an example, we study the demands imposed on a simulation campaign to achieve the required statistics and accuracy when building emulators for investigations of dark energy.« less

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

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

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

2010-08-15

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

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

PubMed

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.

Effective dynamical coupling of hydrodynamics and transport for heavy-ion collisions

NASA Astrophysics Data System (ADS)

Oliinychenko, Dmytro; Petersen, Hannah

2017-04-01

Present hydrodynamics-based simulations of heavy-ion collisions neglect the feedback from the frozen-out particles flying back into the hydrodynamical region. This causes an artefact called “negative Cooper-Frye contributions”, which is negligible for high collision energies, but becomes significant for lower RHIC BES energies and for event-by-event simulations. To avoid negative Cooper-Frye contributions, while still preserving hydrodynamical behavior, we propose a pure hadronic transport approach with forced thermalization in the regions of high energy density. It is demonstrated that this approach exhibits enhancement of strangeness and mean transverse momenta compared to conventional transport - an effect typical for hydrodynamical approaches.

N-Ω Interaction from High-Energy Heavy Ion Collisions

NASA Astrophysics Data System (ADS)

Morita, Kenji; Ohnishi, Akira; Hatsuda, Tetsuo

We discuss possible observation of the N-Ω interaction from intensity correlation function in high energy heavy ion collisions. Recently a lattice QCD simulation by the HAL QCD collaboration predicts the existence of a N-Ω bound state in the 5S2 channel. We adopt the N-Ω interaction potential obtained by the lattice simulation and use it to calculate the N-Ω correlation function. We also study the variation of the correlation function with respect to the change of the binding energy and scattering parameters. Our result indicates that heavy ion collisions at RHIC and LHC may provide information on the possible existence of the N-Ω dibaryon.

Free energy landscapes of a highly structured β-hairpin peptide and its single mutant

NASA Astrophysics Data System (ADS)

Kim, Eunae; Yang, Changwon; Jang, Soonmin; Pak, Youngshang

2008-10-01

We investigated the free energy landscapes of a highly structured β-hairpin peptide (MBH12) and a less structured peptide with a single mutation of Tyr6 to Asp6 (MBH10). For the free energy mapping, starting from an extended conformation, the replica exchange molecular dynamic simulations for two β-hairpins were performed using a modified version of an all-atom force field employing an implicit solvation (param99MOD5/GBSA). With the present simulation approach, we demonstrated that detailed stability changes associated with the sequence modification from MBH12 to MBH10 are quantitatively well predicted at the all-atom level.

Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics.

PubMed

Awasthi, Shalini; Kapil, Venkat; Nair, Nisanth N

2016-06-15

Metadynamics (MTD) is a very powerful technique to sample high-dimensional free energy landscapes, and due to its self-guiding property, the method has been successful in studying complex reactions and conformational changes. MTD sampling is based on filling the free energy basins by biasing potentials and thus for cases with flat, broad, and unbound free energy wells, the computational time to sample them becomes very large. To alleviate this problem, we combine the standard Umbrella Sampling (US) technique with MTD to sample orthogonal collective variables (CVs) in a simultaneous way. Within this scheme, we construct the equilibrium distribution of CVs from biased distributions obtained from independent MTD simulations with umbrella potentials. Reweighting is carried out by a procedure that combines US reweighting and Tiwary-Parrinello MTD reweighting within the Weighted Histogram Analysis Method (WHAM). The approach is ideal for a controlled sampling of a CV in a MTD simulation, making it computationally efficient in sampling flat, broad, and unbound free energy surfaces. This technique also allows for a distributed sampling of a high-dimensional free energy surface, further increasing the computational efficiency in sampling. We demonstrate the application of this technique in sampling high-dimensional surface for various chemical reactions using ab initio and QM/MM hybrid molecular dynamics simulations. Further, to carry out MTD bias reweighting for computing forward reaction barriers in ab initio or QM/MM simulations, we propose a computationally affordable approach that does not require recrossing trajectories. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

RELATIVISTIC MHD SIMULATIONS OF COLLISION-INDUCED MAGNETIC DISSIPATION IN POYNTING-FLUX-DOMINATED JETS/OUTFLOWS

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

Deng, Wei; Zhang, Bing; Li, Hui

We perform 3D relativistic ideal magnetohydrodynamics (MHD) simulations to study the collisions between high-σ (Poynting-flux-dominated (PFD)) blobs which contain both poloidal and toroidal magnetic field components. This is meant to mimic the interactions inside a highly variable PFD jet. We discover a significant electromagnetic field (EMF) energy dissipation with an Alfvénic rate with the efficiency around 35%. Detailed analyses show that this dissipation is mostly facilitated by the collision-induced magnetic reconnection. Additional resolution and parameter studies show a robust result that the relative EMF energy dissipation efficiency is nearly independent of the numerical resolution or most physical parameters in themore » relevant parameter range. The reconnection outflows in our simulation can potentially form the multi-orientation relativistic mini jets as needed for several analytical models. We also find a linear relationship between the σ values before and after the major EMF energy dissipation process. Our results give support to the proposed astrophysical models that invoke significant magnetic energy dissipation in PFD jets, such as the internal collision-induced magnetic reconnection and turbulence model for gamma-ray bursts, and reconnection triggered mini jets model for active galactic nuclei. The simulation movies are shown in http://www.physics.unlv.edu/∼deng/simulation1.html.« less

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

DOE PAGES

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

2018-03-22

Here, 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 precomputedmore » 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.« less

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

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

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

Here, 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 precomputedmore » 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.« less

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

NASA Astrophysics Data System (ADS)

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.

Relativistic MHD simulations of collision-induced magnetic dissipation in Poynting-flux-dominated jets/outflows

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

Deng, Wei

2015-07-21

The question of the energy composition of the jets/outflows in high-energy astrophysical systems, e.g. GRBs, AGNs, is taken up first: Matter-flux-dominated (MFD), σ < 1, and/or Poynting-flux-dominated (PFD), σ >1? The standard fireball IS model and dissipative photosphere model are MFD, while the ICMART (Internal-Collision-induced MAgnetic Reconnection and Turbulence) model is PFD. Motivated by ICMART model and other relevant problems, such as “jets in a jet” model of AGNs, the author investigates the models from the EMF energy dissipation efficiency, relativistic outflow generation, and σ evolution points of view, and simulates collisions between high-σ blobs to mimic the situation ofmore » the interactions inside the PFD jets/outflows by using a 3D SRMHD code which solves the conservative form of the ideal MHD equations. σ b,f is calculated from the simulation results (threshold = 1). The efficiency obtained from this hybrid method is similar to the efficiency got from the energy evolution of the simulations (35.2%). Efficiency is nearly σ independent, which is also confirmed by the hybrid method. σ b,i - σ b,f provides an interesting linear relationship. Results of several parameter studies of EMF energy dissipation efficiency are shown.« less

Advanced Grid Simulator for Multi-Megawatt Power Converter Testing and Certification

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

Koralewicz, Przemyslaw; Gevorgian, Vahan; Wallen, Robb

2017-02-16

Grid integration testing of inverter-coupled renewable energy technologies is an essential step in the qualification of renewable energy and energy storage systems to ensure the stability of the power system. New types of devices must be thoroughly tested and validated for compliance with relevant grid codes and interconnection requirements. For this purpose, highly specialized custom-made testing equipment is needed to emulate various types of realistic grid conditions that are required by certification bodies or for research purposes. For testing multi-megawatt converters, a high power grid simulator capable of creating controlled grid conditions and meeting both power quality and dynamic characteristicsmore » is needed. This paper describes the new grid simulator concept based on ABB's medium voltage ACS6000 drive technology that utilizes advanced modulation and control techniques to create an unique testing platform for various multi-megawatt power converter systems. Its performance is demonstrated utilizing the test results obtained during commissioning activities at the National Renewable Energy Laboratory in Colorado, USA.« less

High-gain magnetized inertial fusion.

PubMed

Slutz, Stephen A; Vesey, Roger A

2012-01-13

Magnetized inertial fusion (MIF) could substantially ease the difficulty of reaching plasma conditions required for significant fusion yields, but it has been widely accepted that the gain is not sufficient for fusion energy. Numerical simulations are presented showing that high-gain MIF is possible in cylindrical liner implosions based on the MagLIF concept [S. A. Slutz et al Phys. Plasmas 17, 056303 (2010)] with the addition of a cryogenic layer of deuterium-tritium (DT). These simulations show that a burn wave propagates radially from the magnetized hot spot into the surrounding much denser cold DT given sufficient hot-spot areal density. For a drive current of 60 MA the simulated gain exceeds 100, which is more than adequate for fusion energy applications. The simulated gain exceeds 1000 for a drive current of 70 MA.

Modelling the energy balance of an anaerobic digester fed with cattle manure and renewable energy crops.

PubMed

Lübken, Manfred; Wichern, Marc; Schlattmann, Markus; Gronauer, Andreas; Horn, Harald

2007-10-01

Knowledge of the net energy production of anaerobic fermenters is important for reliable modelling of the efficiency of anaerobic digestion processes. By using the Anaerobic Digestion Model No. 1 (ADM1) the simulation of biogas production and composition is possible. This paper shows the application and modification of ADM1 to simulate energy production of the digestion of cattle manure and renewable energy crops. The paper additionally presents an energy balance model, which enables the dynamic calculation of the net energy production. The model was applied to a pilot-scale biogas reactor. It was found in a simulation study that a continuous feeding and splitting of the reactor feed into smaller heaps do not generally have a positive effect on the net energy yield. The simulation study showed that the ratio of co-substrate to liquid manure in the inflow determines the net energy production when the inflow load is split into smaller heaps. Mathematical equations are presented to calculate the increase of biogas and methane yield for the digestion of liquid manure and lipids for different feeding intervals. Calculations of different kinds of energy losses for the pilot-scale digester showed high dynamic variations, demonstrating the significance of using a dynamic energy balance model.

Large-scale particle acceleration by magnetic reconnection during solar flares

NASA Astrophysics Data System (ADS)

Li, X.; Guo, F.; Li, H.; Li, G.; Li, S.

2017-12-01

Magnetic reconnection that triggers explosive magnetic energy release has been widely invoked to explain the large-scale particle acceleration during solar flares. While great efforts have been spent in studying the acceleration mechanism in small-scale kinetic simulations, there have been rare studies that make predictions to acceleration in the large scale comparable to the flare reconnection region. Here we present a new arrangement to study this problem. We solve the large-scale energetic-particle transport equation in the fluid velocity and magnetic fields from high-Lundquist-number MHD simulations of reconnection layers. This approach is based on examining the dominant acceleration mechanism and pitch-angle scattering in kinetic simulations. Due to the fluid compression in reconnection outflows and merging magnetic islands, particles are accelerated to high energies and develop power-law energy distributions. We find that the acceleration efficiency and power-law index depend critically on upstream plasma beta and the magnitude of guide field (the magnetic field component perpendicular to the reconnecting component) as they influence the compressibility of the reconnection layer. We also find that the accelerated high-energy particles are mostly concentrated in large magnetic islands, making the islands a source of energetic particles and high-energy emissions. These findings may provide explanations for acceleration process in large-scale magnetic reconnection during solar flares and the temporal and spatial emission properties observed in different flare events.

Computational Transport Modeling of High-Energy Neutrons Found in the Space Environment

NASA Technical Reports Server (NTRS)

Cox, Brad; Theriot, Corey A.; Rohde, Larry H.; Wu, Honglu

2012-01-01

The high charge and high energy (HZE) particle radiation environment in space interacts with spacecraft materials and the human body to create a population of neutrons encompassing a broad kinetic energy spectrum. As an HZE ion penetrates matter, there is an increasing chance of fragmentation as penetration depth increases. When an ion fragments, secondary neutrons are released with velocities up to that of the primary ion, giving some neutrons very long penetration ranges. These secondary neutrons have a high relative biological effectiveness, are difficult to effectively shield, and can cause more biological damage than the primary ions in some scenarios. Ground-based irradiation experiments that simulate the space radiation environment must account for this spectrum of neutrons. Using the Particle and Heavy Ion Transport Code System (PHITS), it is possible to simulate a neutron environment that is characteristic of that found in spaceflight. Considering neutron dosimetry, the focus lies on the broad spectrum of recoil protons that are produced in biological targets. In a biological target, dose at a certain penetration depth is primarily dependent upon recoil proton tracks. The PHITS code can be used to simulate a broad-energy neutron spectrum traversing biological targets, and it account for the recoil particle population. This project focuses on modeling a neutron beamline irradiation scenario for determining dose at increasing depth in water targets. Energy-deposition events and particle fluence can be simulated by establishing cross-sectional scoring routines at different depths in a target. This type of model is useful for correlating theoretical data with actual beamline radiobiology experiments. Other work exposed human fibroblast cells to a high-energy neutron source to study micronuclei induction in cells at increasing depth behind water shielding. Those findings provide supporting data describing dose vs. depth across a water-equivalent medium. This poster presents PHITS data suggesting an increase in dose, up to roughly 10 cm depth, followed by a continual decrease as neutrons come to a stop in the target.

Possible formation of amino acid precursors in the lower atmosphere of Titan

NASA Astrophysics Data System (ADS)

Kobayashi, K.; Taniuchi, T.; Kaneko, T.; Al-Hanbali, H.; Yamori, A.; Miyakawa, S.; Takano, Y.

Titan is a quite interesting satellite of Saturn from the point of view of astrobiology and origins of life It has ca 0 15 MPa atmosphere mainly composed of nitrogen and methane which can give us the possible implication of primitive Earth environments There have been a great number of experiments simulating chemical reactions in Titan atmosphere In most experiments electric discharges and ultraviolet light were used as energy sources The former is simulation of charged particles trapped in Saturn s magnetosphere and the latter is simulation of solar light Thus it can be said that these experiments simulate chemical reaction in the upper thin atmosphere Cosmic rays are another possible energy source available in Titan atmosphere Their energy is so high that they can penetrate into the lower atmosphere of Titan The energy flux of cosmic rays in the lower Titan atmosphere was estimated as to 9 0 x 10 -3 erg cm -2 s -1 Sagan and Thompson 1984 In order to simulate the action of cosmic rays in Titan atmosphere we irradiated simulated Titan atmosphere with high-energy protons A gas mixture of methane 1-10 and nitrogen balance total pressure was 700 Torr was sealed in a Pyrex tube with a window of Havar foil 0 01 mm thick It was irradiated with 3 MeV protons from a van de Graaff accelerator Tokyo Institute of Technology The products were dissolved in water dichloromethane tetrahydrofuran or benzene They were evaporated to dryness and then acid-hydrolyzed Amino acids were analyzed by cation exchange HPLC

Molecular dynamics simulations of classical sound absorption in a monatomic gas

NASA Astrophysics Data System (ADS)

Ayub, M.; Zander, A. C.; Huang, D. M.; Cazzolato, B. S.; Howard, C. Q.

2018-05-01

Sound wave propagation in argon gas is simulated using molecular dynamics (MD) in order to determine the attenuation of acoustic energy due to classical (viscous and thermal) losses at high frequencies. In addition, a method is described to estimate attenuation of acoustic energy using the thermodynamic concept of exergy. The results are compared against standing wave theory and the predictions of the theory of continuum mechanics. Acoustic energy losses are studied by evaluating various attenuation parameters and by comparing the changes in behavior at three different frequencies. This study demonstrates acoustic absorption effects in a gas simulated in a thermostatted molecular simulation and quantifies the classical losses in terms of the sound attenuation constant. The approach can be extended to further understanding of acoustic loss mechanisms in the presence of nanoscale porous materials in the simulation domain.

Modelling Electrical Energy Consumption in Automotive Paint Shop

NASA Astrophysics Data System (ADS)

Oktaviandri, Muchamad; Safiee, Aidil Shafiza Bin

2018-03-01

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

Dependence of solid-liquid interface free energy on liquid structure

NASA Astrophysics Data System (ADS)

Wilson, S. R.; Mendelev, M. I.

2014-09-01

The Turnbull relation is widely believed to enable prediction of solid-liquid interface (SLI) free energies from measurements of the latent heat and the solid density. Ewing proposed an additional contribution to the SLI free energy to account for variations in liquid structure near the interface. In the present study, molecular dynamics (MD) simulations were performed to investigate whether SLI free energy depends on liquid structure. Analysis of the MD simulation data for 11 fcc metals demonstrated that the Turnbull relation is only a rough approximation for highly ordered liquids, whereas much better agreement is observed with Ewing's theory. A modification to Ewing's relation is proposed in this study that was found to provide excellent agreement with MD simulation data.

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

PubMed

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

2006-11-16

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

GENESIS 1.1: A hybrid-parallel molecular dynamics simulator with enhanced sampling algorithms on multiple computational platforms.

PubMed

Kobayashi, Chigusa; Jung, Jaewoon; Matsunaga, Yasuhiro; Mori, Takaharu; Ando, Tadashi; Tamura, Koichi; Kamiya, Motoshi; Sugita, Yuji

2017-09-30

GENeralized-Ensemble SImulation System (GENESIS) is a software package for molecular dynamics (MD) simulation of biological systems. It is designed to extend limitations in system size and accessible time scale by adopting highly parallelized schemes and enhanced conformational sampling algorithms. In this new version, GENESIS 1.1, new functions and advanced algorithms have been added. The all-atom and coarse-grained potential energy functions used in AMBER and GROMACS packages now become available in addition to CHARMM energy functions. The performance of MD simulations has been greatly improved by further optimization, multiple time-step integration, and hybrid (CPU + GPU) computing. The string method and replica-exchange umbrella sampling with flexible collective variable choice are used for finding the minimum free-energy pathway and obtaining free-energy profiles for conformational changes of a macromolecule. These new features increase the usefulness and power of GENESIS for modeling and simulation in biological research. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Formation of electrostatic structures by wakefield acceleration in ultrarelativistic plasma flows: Electron acceleration to cosmic ray energies

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

Dieckmann, M.E.; Shukla, P.K.; Eliasson, B.

2006-06-15

The ever increasing performance of supercomputers is now enabling kinetic simulations of extreme astrophysical and laser produced plasmas. Three-dimensional particle-in-cell (PIC) simulations of relativistic shocks have revealed highly filamented spatial structures and their ability to accelerate particles to ultrarelativistic speeds. However, these PIC simulations have not yet revealed mechanisms that could produce particles with tera-electron volt energies and beyond. In this work, PIC simulations in one dimension (1D) of the foreshock region of an internal shock in a gamma ray burst are performed to address this issue. The large spatiotemporal range accessible to a 1D simulation enables the self-consistent evolutionmore » of proton phase space structures that can accelerate particles to giga-electron volt energies in the jet frame of reference, and to tens of tera-electron volt in the Earth's frame of reference. One potential source of ultrahigh energy cosmic rays may thus be the thermalization of relativistically moving plasma.« less

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

Rainer, Leo I.; Hoeschele, Marc A.; Apte, Michael G.

This report addresses the results of detailed monitoring completed under Program Element 6 of Lawrence Berkeley National Laboratory's High Performance Commercial Building Systems (HPCBS) PIER program. The purpose of the Energy Simulations and Projected State-Wide Energy Savings project is to develop reasonable energy performance and cost models for high performance relocatable classrooms (RCs) across California climates. A key objective of the energy monitoring was to validate DOE2 simulations for comparison to initial DOE2 performance projections. The validated DOE2 model was then used to develop statewide savings projections by modeling base case and high performance RC operation in the 16 Californiamore » climate zones. The primary objective of this phase of work was to utilize detailed field monitoring data to modify DOE2 inputs and generate performance projections based on a validated simulation model. Additional objectives include the following: (1) Obtain comparative performance data on base case and high performance HVAC systems to determine how they are operated, how they perform, and how the occupants respond to the advanced systems. This was accomplished by installing both HVAC systems side-by-side (i.e., one per module of a standard two module, 24 ft by 40 ft RC) on the study RCs and switching HVAC operating modes on a weekly basis. (2) Develop projected statewide energy and demand impacts based on the validated DOE2 model. (3) Develop cost effectiveness projections for the high performance HVAC system in the 16 California climate zones.« less

Molecular simulations of the pairwise interaction of monoclonal antibodies.

PubMed

Lapelosa, Mauro; Patapoff, Thomas W; Zarraga, Isidro E

2014-11-20

Molecular simulations are employed to compute the free energy of pairwise monoclonal antibodies (mAbs) association using a conformational sampling algorithm with a scoring function. The work reported here is aimed at investigating the mAb-mAb association driven by weak interactions with a computational method capable of predicting experimental observations of low binding affinity. The simulations are able to explore the free energy landscape. A steric interaction component, electrostatic interactions, and a nonpolar component of the free energy form the energy scoring function. Electrostatic interactions are calculated by solving the Poisson-Boltzmann equation. The nonpolar component is derived from the van der Waals interactions upon close contact of the protein surfaces. Two mAbs with similar IgG1 framework but with small sequence differences, mAb1 and mAb2, are considered for their different viscosity and propensity to form a weak interacting dimer. mAb1 presents favorable free energy of association at pH 6 with 15 mM of ion concentration reproducing experimental trends of high viscosity and dimer formation at high concentration. Free energy landscape and minimum free energy configurations of the dimer, as well as the second virial coefficient (B22) values are calculated. The energy distributions for mAb1 are obtained, and the most probable configurations are seen to be consistent with experimental measurements. In contrast, mAb2 shows an unfavorable average free energy at the same buffer conditions due to poor electrostatic complementarity, and reversible dimer configurations with favorable free energy are found to be unlikely. Finally, the simulations of the mAb association dynamics provide insights on the self-association responsible for bulk solution behavior and aggregation, which are important to the processing and the quality of biopharmaceuticals.

Online Simulation of Radiation Track Structure Project

NASA Technical Reports Server (NTRS)

Plante, Ianik

2015-01-01

Space radiation comprises protons, helium and high charged and energy (HZE) particles. High-energy particles are a concern for human space flight, because they are no known options for shielding astronauts from them. When these ions interact with matter, they damage molecules and create radiolytic species. The pattern of energy deposition and positions of the radiolytic species, called radiation track structure, is highly dependent on the charge and energy of the ion. The radiolytic species damage biological molecules, which may lead to several long-term health effects such as cancer. Because of the importance of heavy ions, the radiation community is very interested in the interaction of HZE particles with DNA, notably with regards to the track structure. A desktop program named RITRACKS was developed to simulate radiation track structure. The goal of this project is to create a web interface to allow registered internal users to use RITRACKS remotely.

Comparisons of angularly and spectrally resolved Bremsstrahlung measurements to two-dimensional multi-stage simulations of short-pulse laser-plasma interactions

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

Chen, C. D.; Kemp, A. J.; Pérez, F.

2013-05-15

A 2-D multi-stage simulation model incorporating realistic laser conditions and a fully resolved electron distribution handoff has been developed and compared to angularly and spectrally resolved Bremsstrahlung measurements from high-Z planar targets. For near-normal incidence and 0.5-1 × 10{sup 20} W/cm{sup 2} intensity, particle-in-cell (PIC) simulations predict the existence of a high energy electron component consistently directed away from the laser axis, in contrast with previous expectations for oblique irradiation. Measurements of the angular distribution are consistent with a high energy component when directed along the PIC predicted direction, as opposed to between the target normal and laser axis asmore » previously measured.« less

Simulation of orientational coherent effects via Geant4

NASA Astrophysics Data System (ADS)

Bagli, E.; Asai, M.; Brandt, D.; Dotti, A.; Guidi, V.; Verderi, M.; Wright, D.

2017-10-01

Simulation of orientational coherent effects via Geant4 beam manipulation of high-and very-high-energy particle beams is a hot topic in accelerator physics. Coherent effects of ultra-relativistic particles in bent crystals allow the steering of particle trajectories thanks to the strong electrical field generated between atomic planes. Recently, a collimation experiment with bent crystals was carried out at the CERN-LHC, paving the way to the usage of such technology in current and future accelerators. Geant4 is a widely used object-oriented tool-kit for the Monte Carlo simulation of the interaction of particles with matter in high-energy physics. Moreover, its areas of application include also nuclear and accelerator physics, as well as studies in medical and space science. We present the first Geant4 extension for the simulation of orientational effects in straight and bent crystals for high energy charged particles. The model allows the manipulation of particle trajectories by means of straight and bent crystals and the scaling of the cross sections of hadronic and electromagnetic processes for channeled particles. Based on such a model, an extension of the Geant4 toolkit has been developed. The code and the model have been validated by comparison with published experimental data regarding the deflection efficiency via channeling and the variation of the rate of inelastic nuclear interactions.

Eddy-driven low-frequency variability: physics and observability through altimetry

NASA Astrophysics Data System (ADS)

Penduff, Thierry; Sérazin, Guillaume; Arbic, Brian; Mueller, Malte; Richman, James G.; Shriver, Jay F.; Morten, Andrew J.; Scott, Robert B.

2015-04-01

Model studies have revealed the propensity of the eddying ocean circulation to generate strong low-frequency variability (LFV) intrinsically, i.e. without low-frequency atmospheric variability. In the present study, gridded satellite altimeter products, idealized quasi-geostrophic (QG) turbulent simulations, and realistic high-resolution global ocean simulations are used to study the spontaneous tendency of mesoscale (relatively high frequency and high wavenumber) kinetic energy to non-linearly cascade towards larger time and space scales. The QG model reveals that large-scale variability, arising from the well-known spatial inverse cascade, is associated with low frequencies. Low-frequency, low-wavenumber energy is maintained primarily by nonlinearities in the QG model, with forcing (by large-scale shear) and friction playing secondary roles. In realistic simulations, nonlinearities also generally drive kinetic energy to low frequencies and low wavenumbers. In some, but not all, regions of the gridded altimeter product, surface kinetic energy is also found to cascade toward low frequencies. Exercises conducted with the realistic model suggest that the spatial and temporal filtering inherent in the construction of gridded satellite altimeter maps may contribute to the discrepancies seen in some regions between the direction of frequency cascade in models versus gridded altimeter maps. Finally, the range of frequencies that are highly energized and engaged these cascades appears much greater than the range of highly energized and engaged wavenumbers. Global eddying simulations, performed in the context of the CHAOCEAN project in collaboration with the CAREER project, provide estimates of the range of timescales that these oceanic nonlinearities are likely to feed without external variability.

Testing and simulation of silicon photomultiplier readouts for scintillators in high-energy astronomy and solar physics

NASA Astrophysics Data System (ADS)

Bloser, P. F.; Legere, J. S.; Bancroft, C. M.; Jablonski, L. F.; Wurtz, J. R.; Ertley, C. D.; McConnell, M. L.; Ryan, J. M.

2014-11-01

Space-based gamma-ray detectors for high-energy astronomy and solar physics face severe constraints on mass, volume, and power, and must endure harsh launch conditions and operating environments. Historically, such instruments have usually been based on scintillator materials due to their relatively low cost, inherent ruggedness, high stopping power, and radiation hardness. New scintillator materials, such as LaBr3:Ce, feature improved energy and timing performance, making them attractive for future astronomy and solar physics space missions in an era of tightly constrained budgets. Despite this promise, the use of scintillators in space remains constrained by the volume, mass, power, and fragility of the associated light readout device, typically a vacuum photomultiplier tube (PMT). In recent years, silicon photomultipliers (SiPMs) have emerged as promising alternative light readout devices that offer gains and quantum efficiencies similar to those of PMTs, but with greatly reduced mass and volume, high ruggedness, low voltage requirements, and no sensitivity to magnetic fields. In order for SiPMs to replace PMTs in space-based instruments, however, it must be shown that they can provide comparable performance, and that their inherent temperature sensitivity can be corrected for. To this end, we have performed extensive testing and modeling of a small gamma-ray spectrometer composed of a 6 mm×6 mm SiPM coupled to a 6 mm×6 mm ×10 mm LaBr3:Ce crystal. A custom readout board monitors the temperature and adjusts the bias voltage to compensate for gain variations. We record an energy resolution of 5.7% (FWHM) at 662 keV at room temperature. We have also performed simulations of the scintillation process and optical light collection using Geant4, and of the SiPM response using the GosSiP package. The simulated energy resolution is in good agreement with the data from 22 keV to 662 keV. Above ~1 MeV, however, the measured energy resolution is systematically worse than the simulations. This discrepancy is likely due to the high input impedance of the readout board front-end electronics, which introduces a non-linear saturation effect in the SiPM for large light pulses. Analysis of the simulations indicates several additional steps that must be taken to optimize the energy resolution of SiPM-based scintillator detectors.

Correction of energy-dependent systematic errors in dual-energy X-ray CT using a basis material coefficients transformation method

NASA Astrophysics Data System (ADS)

Goh, K. L.; Liew, S. C.; Hasegawa, B. H.

1997-12-01

Computer simulation results from our previous studies showed that energy dependent systematic errors exist in the values of attenuation coefficient synthesized using the basis material decomposition technique with acrylic and aluminum as the basis materials, especially when a high atomic number element (e.g., iodine from radiographic contrast media) was present in the body. The errors were reduced when a basis set was chosen from materials mimicking those found in the phantom. In the present study, we employed a basis material coefficients transformation method to correct for the energy-dependent systematic errors. In this method, the basis material coefficients were first reconstructed using the conventional basis materials (acrylic and aluminum) as the calibration basis set. The coefficients were then numerically transformed to those for a more desirable set materials. The transformation was done at the energies of the low and high energy windows of the X-ray spectrum. With this correction method using acrylic and an iodine-water mixture as our desired basis set, computer simulation results showed that accuracy of better than 2% could be achieved even when iodine was present in the body at a concentration as high as 10% by mass. Simulation work had also been carried out on a more inhomogeneous 2D thorax phantom of the 3D MCAT phantom. The results of the accuracy of quantitation were presented here.

Palpation simulator with stable haptic feedback.

PubMed

Kim, Sang-Youn; Ryu, Jee-Hwan; Lee, WooJeong

2015-01-01

The main difficulty in constructing palpation simulators is to compute and to generate stable and realistic haptic feedback without vibration. When a user haptically interacts with highly non-homogeneous soft tissues through a palpation simulator, a sudden change of stiffness in target tissues causes unstable interaction with the object. We propose a model consisting of a virtual adjustable damper and an energy measuring element. The energy measuring element gauges energy which is stored in a palpation simulator and the virtual adjustable damper dissipates the energy to achieve stable haptic interaction. To investigate the haptic behavior of the proposed method, impulse and continuous inputs are provided to target tissues. If a haptic interface point meets with the hardest portion in the target tissues modeled with a conventional method, we observe unstable motion and feedback force. However, when the target tissues are modeled with the proposed method, a palpation simulator provides stable interaction without vibration. The proposed method overcomes a problem in conventional haptic palpation simulators where unstable force or vibration can be generated if there is a big discrepancy in material property between an element and its neighboring elements in target tissues.

Atomistic observation and simulation analysis of spatio-temporal fluctuations during radiation-induced amorphization.

PubMed

Watanabe, Seiichi; Hoshino, Misaki; Koike, Takuto; Suda, Takanori; Ohnuki, Soumei; Takahashi, Heishichirou; Lam, Nighi Q

2003-01-01

We performed a dynamical-atomistic study of radiation-induced amorphization in the NiTi intermetallic compound using in situ high-resolution high-voltage electron microscopy and molecular dynamics simulations in connection with image simulation. Spatio-temporal fluctuations as non-equilibrium fluctuations in an energy-dissipative system, due to transient atom-cluster formation during amorphization, were revealed by the present spatial autocorrelation analysis.

Introducing sampling entropy in repository based adaptive umbrella sampling

NASA Astrophysics Data System (ADS)

Zheng, Han; Zhang, Yingkai

2009-12-01

Determining free energy surfaces along chosen reaction coordinates is a common and important task in simulating complex systems. Due to the complexity of energy landscapes and the existence of high barriers, one widely pursued objective to develop efficient simulation methods is to achieve uniform sampling among thermodynamic states of interest. In this work, we have demonstrated sampling entropy (SE) as an excellent indicator for uniform sampling as well as for the convergence of free energy simulations. By introducing SE and the concentration theorem into the biasing-potential-updating scheme, we have further improved the adaptivity, robustness, and applicability of our recently developed repository based adaptive umbrella sampling (RBAUS) approach [H. Zheng and Y. Zhang, J. Chem. Phys. 128, 204106 (2008)]. Besides simulations of one dimensional free energy profiles for various systems, the generality and efficiency of this new RBAUS-SE approach have been further demonstrated by determining two dimensional free energy surfaces for the alanine dipeptide in gas phase as well as in water.

Studies of the Low-energy Gamma Background

NASA Astrophysics Data System (ADS)

Bikit, K.; Mrđa, D.; Bikit, I.; Slivka, J.; Veskovic, M.; Knezevic, D.

The investigations of contribution to the low-energy part of background gamma spectrum (below 100 keV) and knowing detection efficiency for this region are important for both, a fundamental, as well as for applied research. In this work, the components contributing to the low-energy region of background gamma spectrum for shielded detector are analyzed, including the production and spectral distribution of muon-induced continuous low-energy radiation in the vicinity of high-purity germanium detector.In addition, the detection efficiency for low energy gamma region is determined using the GEANT 4 simulation package. This technique offers excellent opportunity to predict the detection response in mentioned region. Unfortunately, the frequently weakly known dead layer thickness on the surface of the extended-range detector, as well as some processes which are not incorporated in simulation (e.g. charge collection from detector active volume) may limit the reliability of simulation technique. Thus, the 14, 17, 21, 26, 33, 59.5 keV transitions in the calibrated 241Am point source were used to check the simulated efficiencies.

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

NASA Technical Reports Server (NTRS)

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

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

DTIC Science & Technology

2010-09-30

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

Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs.

PubMed

Harger, Matthew; Li, Daniel; Wang, Zhi; Dalby, Kevin; Lagardère, Louis; Piquemal, Jean-Philip; Ponder, Jay; Ren, Pengyu

2017-09-05

The capabilities of the polarizable force fields for alchemical free energy calculations have been limited by the high computational cost and complexity of the underlying potential energy functions. In this work, we present a GPU-based general alchemical free energy simulation platform for polarizable potential AMOEBA. Tinker-OpenMM, the OpenMM implementation of the AMOEBA simulation engine has been modified to enable both absolute and relative alchemical simulations on GPUs, which leads to a ∼200-fold improvement in simulation speed over a single CPU core. We show that free energy values calculated using this platform agree with the results of Tinker simulations for the hydration of organic compounds and binding of host-guest systems within the statistical errors. In addition to absolute binding, we designed a relative alchemical approach for computing relative binding affinities of ligands to the same host, where a special path was applied to avoid numerical instability due to polarization between the different ligands that bind to the same site. This scheme is general and does not require ligands to have similar scaffolds. We show that relative hydration and binding free energy calculated using this approach match those computed from the absolute free energy approach. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Numerical Simulation of Internal Waves in the Andaman Sea

NASA Astrophysics Data System (ADS)

Mohanty, Sachiko; Devendra Rao, Ambarukhana

2017-04-01

The interactions of barotropic tides with irregular bottom topography generate internal waves with high amplitude known as large-amplitude internal waves (LAIW) in the Andaman Sea. These waves are an important phenomena in the ocean due to their influence on the density structure and energy transfer into the region. These waves are also important in submarine acoustics, underwater navigation, offshore structures, ocean mixing, biogeochemical processes, etc. over the shelf-slope region. In the present study, energetics analysis of M2 internal tides over the Andaman Sea is carried out in detail by using a three-dimensional MIT general circulation ocean model (MITgcm). In-situ observations of temperature, conductivity and currents with high temporal resolution are used to validate the model simulations. From the spectral energy estimate of density, it is found that the peak estimate is associated with the semi-diurnal frequency at all the depths in both observations and model simulations. The baroclinic velocity characteristics, suggests that a multi-mode features of baroclinic tides are present at the buoy location. To understand the generation and propagation of internal tides over this region, energy flux and barotropic-to-baroclinic M2 tidal energy conversion rates are examined. The model simulation suggests that the internal tide is generated at multiple sites and propagate off of their respective generation sources. Most of the energy propagation in the Andaman Sea follows the 1000m isobath. The maximum horizontal kinetic energy follows the energy flux pattern over the domain and the available potential energy is found to be maximum in the north of the Andaman Sea.

A clustering approach for the analysis of solar energy yields: A case study for concentrating solar thermal power plants

NASA Astrophysics Data System (ADS)

Peruchena, Carlos M. Fernández; García-Barberena, Javier; Guisado, María Vicenta; Gastón, Martín

2016-05-01

The design of Concentrating Solar Thermal Power (CSTP) systems requires a detailed knowledge of the dynamic behavior of the meteorology at the site of interest. Meteorological series are often condensed into one representative year with the aim of data volume reduction and speeding-up of energy system simulations, defined as Typical Meteorological Year (TMY). This approach seems to be appropriate for rather detailed simulations of a specific plant; however, in previous stages of the design of a power plant, especially during the optimization of the large number of plant parameters before a final design is reached, a huge number of simulations are needed. Even with today's technology, the computational effort to simulate solar energy system performance with one year of data at high frequency (as 1-min) may become colossal if a multivariable optimization has to be performed. This work presents a simple and efficient methodology for selecting number of individual days able to represent the electrical production of the plant throughout the complete year. To achieve this objective, a new procedure for determining a reduced set of typical weather data in order to evaluate the long-term performance of a solar energy system is proposed. The proposed methodology is based on cluster analysis and permits to drastically reduce computational effort related to the calculation of a CSTP plant energy yield by simulating a reduced number of days from a high frequency TMY.

Chemical Dynamics Simulations of Intermolecular Energy Transfer: Azulene + N2 Collisions.

PubMed

Kim, Hyunsik; Paul, Amit K; Pratihar, Subha; Hase, William L

2016-07-14

Chemical dynamics simulations were performed to investigate collisional energy transfer from highly vibrationally excited azulene (Az*) in a N2 bath. The intermolecular potential between Az and N2, used for the simulations, was determined from MP2/6-31+G* ab initio calculations. Az* is prepared with an 87.5 kcal/mol excitation energy by using quantum microcanonical sampling, including its 95.7 kcal/mol zero-point energy. The average energy of Az* versus time, obtained from the simulations, shows different rates of Az* deactivation depending on the N2 bath density. Using the N2 bath density and Lennard-Jones collision number, the average energy transfer per collision ⟨ΔEc⟩ was obtained for Az* as it is collisionally relaxed. By comparing ⟨ΔEc⟩ versus the bath density, the single collision limiting density was found for energy transfer. The resulting ⟨ΔEc⟩, for an 87.5 kcal/mol excitation energy, is 0.30 ± 0.01 and 0.32 ± 0.01 kcal/mol for harmonic and anharmonic Az potentials, respectively. For comparison, the experimental value is 0.57 ± 0.11 kcal/mol. During Az* relaxation there is no appreciable energy transfer to Az translation and rotation, and the energy transfer is to the N2 bath.

Analysis of a novel autonomous marine hybrid power generation/energy storage system with a high-voltage direct current link

NASA Astrophysics Data System (ADS)

Wang, Li; Lee, Dong-Jing; Lee, Wei-Jen; Chen, Zhe

This paper presents both time-domain and frequency-domain simulated results of a novel marine hybrid renewable-energy power generation/energy storage system (PG/ESS) feeding isolated loads through an high-voltage direct current (HVDC) link. The studied marine PG subsystems comprise both offshore wind turbines and Wells turbines to respectively capture wind energy and wave energy from marine wind and ocean wave. In addition to wind-turbine generators (WTGs) and wave-energy turbine generators (WETGs) employed in the studied system, diesel-engine generators (DEGs) and an aqua electrolyzer (AE) absorbing a part of generated energy from WTGs and WETGs to generate available hydrogen for fuel cells (FCs) are also included in the PG subsystems. The ES subsystems consist of a flywheel energy storage system (FESS) and a compressed air energy storage (CAES) system to balance the required energy in the hybrid PG/ESS. It can be concluded from the simulation results that the proposed hybrid marine PG/ESS feeding isolated loads can stably operate to achieve system power-frequency balance condition.

Solar Assisted Ground Source Heat Pump Performance in Nearly Zero Energy Building in Baltic Countries

NASA Astrophysics Data System (ADS)

Januševičius, Karolis; Streckienė, Giedrė

2013-12-01

In near zero energy buildings (NZEB) built in Baltic countries, heat production systems meet the challenge of large share domestic hot water demand and high required heating capacity. Due to passive solar design, cooling demand in residential buildings also needs an assessment and solution. Heat pump systems are a widespread solution to reduce energy use. A combination of heat pump and solar thermal collectors helps to meet standard requirements and increases the share of renewable energy use in total energy balance of country. The presented paper describes a simulation study of solar assisted heat pump systems carried out in TRNSYS. The purpose of this simulation was to investigate how the performance of a solar assisted heat pump combination varies in near zero energy building. Results of three systems were compared to autonomous (independent) systems simulated performance. Different solar assisted heat pump design solutions with serial and parallel solar thermal collector connections to the heat pump loop were modelled and a passive cooling possibility was assessed. Simulations were performed for three Baltic countries: Lithuania, Latvia and Estonia.

Simulated response of a multi-element thick gas electron multiplier-based microdosimeter to high energy neutrons.

PubMed

Moslehi, Amir; Raisali, Gholamreza

2018-07-01

The response of a microdosimeter for neutrons above 14 MeV is investigated. The mean quality factors and dose-equivalents are determined using lineal energy distributions calculated by Monte Carlo simulations (Geant4 toolkit). From 14 MeV to 5 GeV, the mean quality factors were found to vary between 6.00 and 9.30 and the dose-equivalents were in agreement with the true ambient dose-equivalent at the depth of 10 mm inside the ICRU sphere, H * (10). An energy-independent dose-equivalent response around a median value of 0.86 within 22% uncertainty was obtained. Therefore, the microdosimeter is appropriate for dose-equivalent measurement of high-energy neutrons. Copyright © 2018 Elsevier Ltd. All rights reserved.

Understanding materials behavior from atomistic simulations: Case study of al-containing high entropy alloys and thermally grown aluminum oxide

NASA Astrophysics Data System (ADS)

Yinkai Lei

Atomistic simulation refers to a set of simulation methods that model the materials on the atomistic scale. These simulation methods are faster and cheaper alternative approaches to investigate thermodynamics and kinetics of materials compared to experiments. In this dissertation, atomistic simulation methods have been used to study the thermodynamic and kinetic properties of two material systems, i.e. the entropy of Al-containing high entropy alloys (HEAs) and the vacancy migration energy of thermally grown aluminum oxide. (Abstract shortened by ProQuest.).

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

DOE PAGES

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

2016-04-20

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

Development of a fuel cell plug-in hybrid electric vehicle and vehicle simulator for energy management assessment

NASA Astrophysics Data System (ADS)

Meintz, Andrew Lee

This dissertation offers a description of the development of a fuel cell plug-in hybrid electric vehicle focusing on the propulsion architecture selection, propulsion system control, and high-level energy management. Two energy management techniques have been developed and implemented for real-time control of the vehicle. The first method is a heuristic method that relies on a short-term moving average of the vehicle power requirements. The second method utilizes an affine function of the short-term and long-term moving average vehicle power requirements. The development process of these methods has required the creation of a vehicle simulator capable of estimating the effect of changes to the energy management control techniques on the overall vehicle energy efficiency. Furthermore, the simulator has allowed for the refinement of the energy management methods and for the stability of the method to be analyzed prior to on-road testing. This simulator has been verified through on-road testing of a constructed prototype vehicle under both highway and city driving schedules for each energy management method. The results of the finalized vehicle control strategies are compared with the simulator predictions and an assessment of the effectiveness of both strategies is discussed. The methods have been evaluated for energy consumption in the form of both hydrogen fuel and stored electricity from grid charging.

Design and Simulation of Bistable Microsystem with Frequency-up conversion effect for Electrostatic Energy Harvesting

NASA Astrophysics Data System (ADS)

Vysotskyi, Bogdan; Parrain, Fabien; Lefeuvre, Elie; Leroux, Xavier; Aubry, Denis; Gaucher, Philippe

2016-10-01

This work is dedicated for the study of energy harvesters implemented in form of microelectromechanical systems (MEMS) used to harvest ambient vibrations for powering standalone electronic devices. The previewed application is to power a leadless pacemaker with mechanical energy of the heartbeat, which requires the amount of power typically more than 1μW. The target of the presented article is to combine the effect of bistability and nonlinear coupling by electrostatic effect in order to achieve the high value of bandwidth at the low frequency under the low accelerations. Such system is expected to bring high power density performance. This study is performed mostly by numerical simulation.

Monte Carlo simulations on atropisomerism of thienotriazolodiazepines applicable to slow transition phenomena using potential energy surfaces by ab initio molecular orbital calculations.

PubMed

Morikami, Kenji; Itezono, Yoshiko; Nishimoto, Masahiro; Ohta, Masateru

2014-01-01

Compounds with a medium-sized flexible ring often show atropisomerism that is caused by the high-energy barriers between long-lived conformers that can be isolated and often have different biological properties to each other. In this study, the frequency of the transition between the two stable conformers, aS and aR, of thienotriazolodiazepine compounds with flexible 7-membered rings was estimated computationally by Monte Carlo (MC) simulations and validated experimentally by NMR experiments. To estimate the energy barriers for transitions as precisely as possible, the potential energy (PE) surfaces used in the MC simulations were calculated by molecular orbital (MO) methods. To accomplish the MC simulations with the MO-based PE surfaces in a practical central processing unit (CPU) time, the MO-based PE of each conformer was pre-calculated and stored before the MC simulations, and then only referred to during the MC simulations. The activation energies for transitions calculated by the MC simulations agreed well with the experimental ΔG determined by the NMR experiments. The analysis of the transition trajectories of the MC simulations revealed that the transition occurred not only through the transition states, but also through many different transition paths. Our computational methods gave us quantitative estimates of atropisomerism of the thienotriazolodiazepine compounds in a practical period of time, and the method could be applicable for other slow-dynamics phenomena that cannot be investigated by other atomistic simulations.

Design studies on the 4π γ-ray calorimeter for the ETF experiment at HIRFL-CSR

NASA Astrophysics Data System (ADS)

Yue, Ke; Xu, Hu-Shan; Sun, Zhi-Yu; Su, Guang-Hui; Wang, Jian-Song; Zheng, Chuan; Li, Song-Lin; Hu, Zheng-Guo; Chen, Rou-Fu; Xiao, Zhi-Gang; Hu, Qiang; Zhang, Xue-Ying; Yu, Yu-Hong; Chen, Jun-Ling

2011-01-01

A high detection efficiency calorimeter which is used to detect γ-rays with energies from 1 MeV up to 10 MeV as well as light charged particles has been proposed. Design of the geometry, results of the crystal tests and Monte Carlo simulations are presented in this paper. The simulation results confirm that the calorimeter can obtain high detection efficiency and good energy resolution with the current designed geometry. And the calorimeter is competent for the future External Target Facility (ETF) experiments.

Outlook and application analysis of energy storage in power system with high renewable energy penetration

NASA Astrophysics Data System (ADS)

Feng, Junshu; Zhang, Fuqiang

2018-02-01

To realize low-emission and low-carbon energy production and consumption, large-scale development and utilization of renewable energy has been put into practice in China. And it has been recognized that power system of future high renewable energy shares can operate more reliably with the participation of energy storage. Considering the significant role of storage playing in the future power system, this paper focuses on the application of energy storage with high renewable energy penetration. Firstly, two application modes are given, including demand side application mode and centralized renewable energy farm application mode. Afterwards, a high renewable energy penetration scenario of northwest region in China is designed, and its production simulation with application of energy storage in 2050 has been calculated and analysed. Finally, a development path and outlook of energy storage is given.

Load Balancing Integrated Least Slack Time-Based Appliance Scheduling for Smart Home Energy Management.

PubMed

Silva, Bhagya Nathali; Khan, Murad; Han, Kijun

2018-02-25

The emergence of smart devices and smart appliances has highly favored the realization of the smart home concept. Modern smart home systems handle a wide range of user requirements. Energy management and energy conservation are in the spotlight when deploying sophisticated smart homes. However, the performance of energy management systems is highly influenced by user behaviors and adopted energy management approaches. Appliance scheduling is widely accepted as an effective mechanism to manage domestic energy consumption. Hence, we propose a smart home energy management system that reduces unnecessary energy consumption by integrating an automated switching off system with load balancing and appliance scheduling algorithm. The load balancing scheme acts according to defined constraints such that the cumulative energy consumption of the household is managed below the defined maximum threshold. The scheduling of appliances adheres to the least slack time (LST) algorithm while considering user comfort during scheduling. The performance of the proposed scheme has been evaluated against an existing energy management scheme through computer simulation. The simulation results have revealed a significant improvement gained through the proposed LST-based energy management scheme in terms of cost of energy, along with reduced domestic energy consumption facilitated by an automated switching off mechanism.

NUNOA: a computer simulator of individuals, families, and extended families of the high-altitude Quechua

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

Brandt, C.C.; Weinstein, D.A.; Shugart, H.H.

1980-10-01

The Quechua Indians of the Peruvian Andes are an example of a human population which has developed special cultural adaptations to deal with hypocaloric stress imposed by a harsh environment. A highly detailed human ecosystem model, NUNOA, which simulates the yearly energy balance of individuals, families, and extended families in a hypothetical farming and herding Quechua community of the high Andes was developed. Unlike most population models which use sets of differential equations in which individuals are aggregated into groups, this model considers the response of each individual to a stochastic environment. The model calculates the yearly energy demand formore » each family based on caloric requirements of its members. For each family, the model simulates the cultivation of seven different crops and the impact of precipitation, temperature, and disease on yield. Herding, slaughter, and market sales of three different animal species are also simulated. Any energy production in excess of the family's energy demand is placed into extended family storage for possible redistribution. A family failing to meet their annual energy demand may slaughter additional herd animals, temporarily migrate from the community, or borrow food from the extended family storage. The energy balance is used in determining births, deaths, marriages, and resource sharing in the Indian community. In addition, the model maintains a record of each individual's ancestry as well as seven genetic traits for use in tracing lineage and gene flow. The model user has the opportunity to investigate the effect of changes in marriage patterns, resource sharing patterns, or subsistence activities on the ability of the human population to survive in the harsh Andean environment. In addition, the user may investigate the impact of external technology on the Indian culture.« less

Three-dimensional Monte-Carlo simulation of gamma-ray scattering and production in the atmosphere

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

Morris, D.J.

1989-05-15

Monte Carlo codes have been developed to simulate gamma-ray scattering and production in the atmosphere. The scattering code simulates interactions of low-energy gamma rays (20 to several hundred keV) from an astronomical point source in the atmosphere; a modified code also simulates scattering in a spacecraft. Four incident spectra, typical of gamma-ray bursts, solar flares, and the Crab pulsar, and 511 keV line radiation have been studied. These simulations are consistent with observations of solar flare radiation scattered from the atmosphere. The production code simulates the interactions of cosmic rays which produce high-energy (above 10 MeV) photons and electrons. Itmore » has been used to calculate gamma-ray and electron albedo intensities at Palestine, Texas and at the equator; the results agree with observations in most respects. With minor modifications this code can be used to calculate intensities of other high-energy particles. Both codes are fully three-dimensional, incorporating a curved atmosphere; the production code also incorporates the variation with both zenith and azimuth of the incident cosmic-ray intensity due to geomagnetic effects. These effects are clearly reflected in the calculated albedo by intensity contrasts between the horizon and nadir, and between the east and west horizons.« less

Crystal nucleation of colloidal hard dumbbells

NASA Astrophysics Data System (ADS)

Ni, Ran; Dijkstra, Marjolein

2011-01-01

Using computer simulations, we investigate the homogeneous crystal nucleation in suspensions of colloidal hard dumbbells. The free energy barriers are determined by Monte Carlo simulations using the umbrella sampling technique. We calculate the nucleation rates for the plastic crystal and the aperiodic crystal phase using the kinetic prefactor as determined from event driven molecular dynamics simulations. We find good agreement with the nucleation rates determined from spontaneous nucleation events observed in event driven molecular dynamics simulations within error bars of one order of magnitude. We study the effect of aspect ratio of the dumbbells on the nucleation of plastic and aperiodic crystal phases, and we also determine the structure of the critical nuclei. Moreover, we find that the nucleation of the aligned close-packed crystal structure is strongly suppressed by a high free energy barrier at low supersaturations and slow dynamics at high supersaturations.

THE SPECTRAL AMPLITUDE OF STELLAR CONVECTION AND ITS SCALING IN THE HIGH-RAYLEIGH-NUMBER REGIME

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

Featherstone, Nicholas A.; Hindman, Bradley W., E-mail: feathern@colorado.edu

2016-02-10

Convection plays a central role in the dynamics of any stellar interior, and yet its operation remains largely hidden from direct observation. As a result, much of our understanding concerning stellar convection necessarily derives from theoretical and computational models. The Sun is, however, exceptional in that regard. The wealth of observational data afforded by its proximity provides a unique test bed for comparing convection models against observations. When such comparisons are carried out, surprising inconsistencies between those models and observations become apparent. Both photospheric and helioseismic measurements suggest that convection simulations may overestimate convective flow speeds on large spatial scales.more » Moreover, many solar convection simulations have difficulty reproducing the observed solar differential rotation owing to this apparent overestimation. We present a series of three-dimensional stellar convection simulations designed to examine how the amplitude and spectral distribution of convective flows are established within a star’s interior. While these simulations are nonmagnetic and nonrotating in nature, they demonstrate two robust phenomena. When run with sufficiently high Rayleigh number, the integrated kinetic energy of the convection becomes effectively independent of thermal diffusion, but the spectral distribution of that kinetic energy remains sensitive to both of these quantities. A simulation that has converged to a diffusion-independent value of kinetic energy will divide that energy between spatial scales such that low-wavenumber power is overestimated and high-wavenumber power is underestimated relative to a comparable system possessing higher Rayleigh number. We discuss the implications of these results in light of the current inconsistencies between models and observations.« less

Multicanonical molecular dynamics simulations combined with Metadynamics for the free energy landscape of a biomolecular system with high energy barriers

NASA Astrophysics Data System (ADS)

Yonezawa, Yasushige; Shimoyama, Hiromitsu; Nakamura, Haruki

2011-01-01

Multicanonical molecular-dynamics (McMD) simulation and Metadynamics (MetaD) are useful for obtaining the free-energies, and can be mutually complementary. We combined McMD with MetaD, and applied it to the conformational free energy calculations of a proline dipeptide. First, MetaD was performed along the dihedral angle at the prolyl bond and we obtained a coarse biasing potential. After adding the biasing potential to the dihedral angle potential energy, we conducted McMD with the modified potential energy. Enhanced sampling was achieved for all degrees-of-freedom, and the sampling of the dihedral angle space was facilitated. After reweighting, we obtained an accurate free energy landscape.

Ab initio calculation of a global potential, vibrational energies, and wave functions for HCN/HNC, and a simulation of the (A-tilde)-(X-tilde) emission spectrum

NASA Technical Reports Server (NTRS)

Bowman, Joel M.; Gazdy, Bela; Bentley, Joseph A.; Lee, Timothy J.; Dateo, Christopher E.

1993-01-01

A potential energy surface for the HCN/HNC system which is a fit to extensive, high-quality ab initio, coupled-cluster calculations is presented. All HCN and HNC states with energies below the energy of the first delocalized state are reported and characterized. Vibrational transition energies are compared with all available experimental data on HCN and HNC, including high CH-overtone states up to 23,063/cm. A simulation of the (A-tilde)-(X-tilde) stimulated emission pumping (SEP) spectrum is also reported, and the results are compared to experiment. Franck-Condon factors are reported for odd bending states of HCN, with one quantum of vibrational angular momentum, in order to compare with the recent assignment by Jonas et al. (1992), on the basis of axis-switching arguments of a number of previously unassigned states in the SEP spectrum.

Simulating Terrestrial Gamma-ray Flashes using SWORD (Invited)

NASA Astrophysics Data System (ADS)

Gwon, C.; Grove, J.; Dwyer, J. R.; Mattson, K.; Polaski, D.; Jackson, L.

2013-12-01

We report on simulations of the relativistic feedback discharges involved with the production of terrestrial gamma-ray flashes (TGFs). The simulations were conducted using Geant4 using the SoftWare for the Optimization of Radiation Detectors (SWORD) framework. SWORD provides a graphical interface for setting up simulations in select high-energy radiation transport engines. Using Geant4, we determine avalanche length, the energy spectrum of the electrons and gamma-rays as they leave the field region, and the feedback factor describing the degree to which the production of energetic particles is self-sustaining. We validate our simulations against previous work in order to determine the reliability of our results. This work is funded by the Office of Naval Research.

A full-spectrum analysis of high-speed train interior noise under multi-physical-field coupling excitations

NASA Astrophysics Data System (ADS)

Zheng, Xu; Hao, Zhiyong; Wang, Xu; Mao, Jie

2016-06-01

High-speed-railway-train interior noise at low, medium, and high frequencies could be simulated by finite element analysis (FEA) or boundary element analysis (BEA), hybrid finite element analysis-statistical energy analysis (FEA-SEA) and statistical energy analysis (SEA), respectively. First, a new method named statistical acoustic energy flow (SAEF) is proposed, which can be applied to the full-spectrum HST interior noise simulation (including low, medium, and high frequencies) with only one model. In an SAEF model, the corresponding multi-physical-field coupling excitations are firstly fully considered and coupled to excite the interior noise. The interior noise attenuated by sound insulation panels of carriage is simulated through modeling the inflow acoustic energy from the exterior excitations into the interior acoustic cavities. Rigid multi-body dynamics, fast multi-pole BEA, and large-eddy simulation with indirect boundary element analysis are first employed to extract the multi-physical-field excitations, which include the wheel-rail interaction forces/secondary suspension forces, the wheel-rail rolling noise, and aerodynamic noise, respectively. All the peak values and their frequency bands of the simulated acoustic excitations are validated with those from the noise source identification test. Besides, the measured equipment noise inside equipment compartment is used as one of the excitation sources which contribute to the interior noise. Second, a full-trimmed FE carriage model is firstly constructed, and the simulated modal shapes and frequencies agree well with the measured ones, which has validated the global FE carriage model as well as the local FE models of the aluminum alloy-trim composite panel. Thus, the sound transmission loss model of any composite panel has indirectly been validated. Finally, the SAEF model of the carriage is constructed based on the accurate FE model and stimulated by the multi-physical-field excitations. The results show that the trend of the simulated 1/3 octave band sound pressure spectrum agrees well with that of the on-site-measured one. The deviation between the simulated and measured overall sound pressure level (SPL) is 2.6 dB(A) and well controlled below the engineering tolerance limit, which has validated the SAEF model in the full-spectrum analysis of the high speed train interior noise.

Defense Small Business Innovation Research Program (SBIR). Volume 4. ARPA, DNA, BMDO, and SOC0M Abstracts of Phase 1 Awards 1993

DTIC Science & Technology

1993-01-01

C-R248 Phone: (619) 455-9741 PI: DAVID ANDING Title: Method for Incorporating High -Fidelity Engineering Models Into Distributed Simulations Abstract...Ferroelectric Capacitors for Pulse Power Electronics Abstract: High -density energy storage and fast discharge will be critical in a variety of high ...to meet the design objectives of High Energy Density Capacitors (HEDC) for energy storage in pulsed power systems (15 to 45 mJ/kg). In the proposed

Dependence of solid-liquid interface free energy on liquid structure

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

Wilson, S R; Mendelev, M I

2014-09-01

The Turnbull relation is widely believed to enable prediction of solid–liquid interface (SLI) free energies from measurements of the latent heat and the solid density. Ewing proposed an additional contribution to the SLI free energy to account for variations in liquid structure near the interface. In the present study, molecular dynamics (MD) simulations were performed to investigate whether SLI free energy depends on liquid structure. Analysis of the MD simulation data for 11 fcc metals demonstrated that the Turnbull relation is only a rough approximation for highly ordered liquids, whereas much better agreement is observed with Ewing’s theory. A modificationmore » to Ewing’s relation is proposed in this study that was found to provide excellent agreement with MD simulation data.« less

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

PubMed

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

2011-09-01

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

Simulation of the Focal Spot of the Accelerator Bremsstrahlung Radiation

NASA Astrophysics Data System (ADS)

Sorokin, V.; Bespalov, V.

2016-06-01

Testing of thick-walled objects by bremsstrahlung radiation (BR) is primarily performed via high-energy quanta. The testing parameters are specified by the focal spot size of the high-energy bremsstrahlung radiation. In determining the focal spot size, the high- energy BR portion cannot be experimentally separated from the low-energy BR to use high- energy quanta only. The patterns of BR focal spot formation have been investigated via statistical modeling of the radiation transfer in the target material. The distributions of BR quanta emitted by the target for different energies and emission angles under normal distribution of the accelerated electrons bombarding the target have been obtained, and the ratio of the distribution parameters has been determined.

Numerical studies on alpha production from high energy proton beam interaction with Boron

NASA Astrophysics Data System (ADS)

Moustaizis, S. D.; Lalousis, P.; Hora, H.; Korn, G.

2017-05-01

Numerical investigations on high energy proton beam interaction with high density Boron plasma allows to simulate conditions concerning the alpha production from recent experimental measurements . The experiments measure the alpha production due to p11B nuclear fusion reactions when a laser-driven high energy proton beam interacts with Boron plasma produced by laser beam interaction with solid Boron. The alpha production and consequently the efficiency of the process depends on the initial proton beam energy, proton beam density, the Boron plasma density and temperature, and their temporal evolution. The main advantage for the p11B nuclear fusion reaction is the production of three alphas with total energy of 8.9 MeV, which could enhance the alpha heating effect and improve the alpha production. This particular effect is termed in the international literature as the alpha avalanche effect. Numerical results using a multi-fluid, global particle and energy balance, code shows the alpha production efficiency as a function of the initial energy of the proton beam, the Boron plasma density, the initial Boron plasma temperature and the temporal evolution of the plasma parameters. The simulations enable us to determine the interaction conditions (proton beam - B plasma) for which the alpha heating effect becomes important.

Molecular dynamic simulations of the high-speed copper nanoparticles collision with the aluminum surface

NASA Astrophysics Data System (ADS)

Pogorelko, V. V.; Mayer, A. E.

2016-11-01

With the use of the molecular dynamic simulations, we investigated the effect of the high-speed (500 m/s, 1000 m/s) copper nanoparticle impact on the mechanical properties of an aluminum surface. Dislocation analysis shows that a large number of dislocations are formed in the impact area; the total length of dislocations is determined not only by the speed and size of the incoming copper nanoparticle (kinetic energy of the nanoparticle), but by a temperature of the system as well. The dislocations occupy the whole area of the aluminum single crystal at high kinetic energy of the nanoparticle. With the decrease of the nanoparticle kinetic energy, the dislocation structures are formed in the near-surface layer; formation of the dislocation loops takes place. Temperature rise of the system (aluminum substrate + nanoparticle) reduces the total dislocation length in the single crystal of aluminum; there is deeper penetration of the copper atoms in the aluminum at high temperatures. Average energy of the nanoparticles and room temperature of the system are optimal for production of high-quality layers of copper on the aluminum surface.

A comparative study of inelastic scattering models at energy levels ranging from 0.5 keV to 10 keV

NASA Astrophysics Data System (ADS)

Hu, Chia-Yu; Lin, Chun-Hung

2017-03-01

Six models, including a single-scattering model, four hybrid models, and one dielectric function model, were evaluated using Monte Carlo simulations for aluminum and copper at incident beam energies ranging from 0.5 keV to 10 keV. The inelastic mean free path, mean energy loss per unit path length, and backscattering coefficients obtained by these models are compared and discussed to understand the merits of the various models. ANOVA (analysis of variance) statistical models were used to quantify the effects of inelastic cross section and energy loss models on the basis of the simulated results deviation from the experimental data for the inelastic mean free path, the mean energy loss per unit path length, and the backscattering coefficient, as well as their correlations. This work in this study is believed to be the first application of ANOVA models towards evaluating inelastic electron beam scattering models. This approach is an improvement over the traditional approach which involves only visual estimation of the difference between the experimental data and simulated results. The data suggests that the optimization of the effective electron number per atom, binding energy, and cut-off energy of an inelastic model for different materials at different beam energies is more important than the selection of inelastic models for Monte Carlo electron scattering simulation. During the simulations, parameters in the equations should be tuned according to different materials for different beam energies rather than merely employing default parameters for an arbitrary material. Energy loss models and cross-section formulas are not the main factors influencing energy loss. Comparison of the deviation of the simulated results from the experimental data shows a significant correlation (p < 0.05) between the backscattering coefficient and energy loss per unit path length. The inclusion of backscattering electrons generated by both primary and secondary electrons for backscattering coefficient simulation is recommended for elements with high atomic numbers. In hybrid models, introducing the inner shell ionization model improves the accuracy of simulated results.

Neutrino flavor evolution in neutron star mergers

NASA Astrophysics Data System (ADS)

Tian, James Y.; Patwardhan, Amol V.; Fuller, George M.

2017-08-01

We examine the flavor evolution of neutrinos emitted from the disklike remnant (hereafter called "neutrino disk") of a binary neutron star (BNS) merger. We specifically follow the neutrinos emitted from the center of the disk, along the polar axis perpendicular to the equatorial plane. We carried out two-flavor simulations using a variety of different possible initial neutrino luminosities and energy spectra and, for comparison, three-flavor simulations in specific cases. In all simulations, the normal neutrino mass hierarchy was used. The flavor evolution was found to be highly dependent on the initial neutrino luminosities and energy spectra; in particular, we found two broad classes of results depending on the sign of the initial net electron neutrino lepton number (i.e., the number of neutrinos minus the number of antineutrinos). In the antineutrino-dominated case, we found that the matter-neutrino resonance effect dominates, consistent with previous results, whereas in the neutrino-dominated case, a bipolar spectral swap develops. The neutrino-dominated conditions required for this latter result have been realized, e.g., in a BNS merger simulation that employs the "DD2" equation of state for neutron star matter [Phys. Rev. D 93, 044019 (2016), 10.1103/PhysRevD.93.044019]. For this case, in addition to the swap at low energies, a collective Mikheyev-Smirnov-Wolfenstein mechanism generates a high-energy electron neutrino tail. The enhanced population of high-energy electron neutrinos in this scenario could have implications for the prospects of r -process nucleosynthesis in the material ejected outside the plane of the neutrino disk.

Thermophilic anaerobic digestion in compact systems: investigations by modern microbiological techniques and mathematical simulation.

PubMed

Lübken, M; Wichern, M; Letsiou, I; Kehl, O; Bischof, F; Horn, H

2007-01-01

Thermophilic anaerobic digestion in compact systems can be an economical and ecological reasonable decentralised process technique, especially for rural areas. Thermophilic process conditions are important for a sufficient removal of pathogens. The high energy demand, however, can make such systems unfavourable in terms of energy costs. This is the case when low concentrated wastewater is treated or the system is operated at low ambient temperatures. In this paper we present experimental results of a compact thermophilic anaerobic system obtained with fluorescent in situ hybridisation (FISH) analysis and mathematical simulation. The system was operated with faecal sludge for a period of 135 days and with a model substrate consisting of forage and cellulose for a period of 60 days. The change in the microbial community due to the two different substrates treated could be well observed by the FISH analysis. The Anaerobic Digestion Model no. 1 (ADM1) was used to evaluate system performance at different temperature conditions. The model was extended to contribute to decreased methanogenic activity at lower temperatures and was used to calculate energy production. A model was developed to calculate the major parts of energy consumed by the digester itself at different temperature conditions. It was demonstrated by the simulation study that a reduction of the process temperature can lead to higher net energy yield. The simulation study additionally showed that the effect of temperature on the energy yield is higher when a substrate is treated with high protein content.

An equation-of-state-meter of quantum chromodynamics transition from deep learning.

PubMed

Pang, Long-Gang; Zhou, Kai; Su, Nan; Petersen, Hannah; Stöcker, Horst; Wang, Xin-Nian

2018-01-15

A primordial state of matter consisting of free quarks and gluons that existed in the early universe a few microseconds after the Big Bang is also expected to form in high-energy heavy-ion collisions. Determining the equation of state (EoS) of such a primordial matter is the ultimate goal of high-energy heavy-ion experiments. Here we use supervised learning with a deep convolutional neural network to identify the EoS employed in the relativistic hydrodynamic simulations of heavy ion collisions. High-level correlations of particle spectra in transverse momentum and azimuthal angle learned by the network act as an effective EoS-meter in deciphering the nature of the phase transition in quantum chromodynamics. Such EoS-meter is model-independent and insensitive to other simulation inputs including the initial conditions for hydrodynamic simulations.

Monte Carlo simulations of a low energy proton beamline for radiobiological experiments.

PubMed

Dahle, Tordis J; Rykkelid, Anne Marit; Stokkevåg, Camilla H; Mairani, Andrea; Görgen, Andreas; Edin, Nina J; Rørvik, Eivind; Fjæra, Lars Fredrik; Malinen, Eirik; Ytre-Hauge, Kristian S

2017-06-01

In order to determine the relative biological effectiveness (RBE) of protons with high accuracy, radiobiological experiments with detailed knowledge of the linear energy transfer (LET) are needed. Cell survival data from high LET protons are sparse and experiments with low energy protons to achieve high LET values are therefore required. The aim of this study was to quantify LET distributions from a low energy proton beam by using Monte Carlo (MC) simulations, and to further compare to a proton beam representing a typical minimum energy available at clinical facilities. A Markus ionization chamber and Gafchromic films were employed in dose measurements in the proton beam at Oslo Cyclotron Laboratory. Dose profiles were also calculated using the FLUKA MC code, with the MC beam parameters optimized based on comparisons with the measurements. LET spectra and dose-averaged LET (LET d ) were then estimated in FLUKA, and compared with LET calculated from an 80 MeV proton beam. The initial proton energy was determined to be 15.5 MeV, with a Gaussian energy distribution of 0.2% full width at half maximum (FWHM) and a Gaussian lateral spread of 2 mm FWHM. The LET d increased with depth, from approximately 5 keV/μm in the entrance to approximately 40 keV/μm in the distal dose fall-off. The LET d values were considerably higher and the LET spectra were much narrower than the corresponding spectra from the 80 MeV beam. MC simulations accurately modeled the dose distribution from the proton beam and could be used to estimate the LET at any position in the setup. The setup can be used to study the RBE for protons at high LET d , which is not achievable in clinical proton therapy facilities.

Geant4 simulation of the CERN-EU high-energy reference field (CERF) facility.

PubMed

Prokopovich, D A; Reinhard, M I; Cornelius, I M; Rosenfeld, A B

2010-09-01

The CERN-EU high-energy reference field facility is used for testing and calibrating both active and passive radiation dosemeters for radiation protection applications in space and aviation. Through a combination of a primary particle beam, target and a suitable designed shielding configuration, the facility is able to reproduce the neutron component of the high altitude radiation field relevant to the jet aviation industry. Simulations of the facility using the GEANT4 (GEometry ANd Tracking) toolkit provide an improved understanding of the neutron particle fluence as well as the particle fluence of other radiation components present. The secondary particle fluence as a function of the primary particle fluence incident on the target and the associated dose equivalent rates were determined at the 20 designated irradiation positions available at the facility. Comparisons of the simulated results with previously published simulations obtained using the FLUKA Monte Carlo code, as well as with experimental results of the neutron fluence obtained with a Bonner sphere spectrometer, are made.

Essential energy space random walk via energy space metadynamics method to accelerate molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Li, Hongzhi; Min, Donghong; Liu, Yusong; Yang, Wei

2007-09-01

To overcome the possible pseudoergodicity problem, molecular dynamic simulation can be accelerated via the realization of an energy space random walk. To achieve this, a biased free energy function (BFEF) needs to be priori obtained. Although the quality of BFEF is essential for sampling efficiency, its generation is usually tedious and nontrivial. In this work, we present an energy space metadynamics algorithm to efficiently and robustly obtain BFEFs. Moreover, in order to deal with the associated diffusion sampling problem caused by the random walk in the total energy space, the idea in the original umbrella sampling method is generalized to be the random walk in the essential energy space, which only includes the energy terms determining the conformation of a region of interest. This essential energy space generalization allows the realization of efficient localized enhanced sampling and also offers the possibility of further sampling efficiency improvement when high frequency energy terms irrelevant to the target events are free of activation. The energy space metadynamics method and its generalization in the essential energy space for the molecular dynamics acceleration are demonstrated in the simulation of a pentanelike system, the blocked alanine dipeptide model, and the leucine model.

Influence of sample preparation on the transformation of low-density to high-density amorphous ice: An explanation based on the potential energy landscape

NASA Astrophysics Data System (ADS)

Giovambattista, Nicolas; Starr, Francis W.; Poole, Peter H.

2017-07-01

Experiments and computer simulations of the transformations of amorphous ices display different behaviors depending on sample preparation methods and on the rates of change of temperature and pressure to which samples are subjected. In addition to these factors, simulation results also depend strongly on the chosen water model. Using computer simulations of the ST2 water model, we study how the sharpness of the compression-induced transition from low-density amorphous ice (LDA) to high-density amorphous ice (HDA) is influenced by the preparation of LDA. By studying LDA samples prepared using widely different procedures, we find that the sharpness of the LDA-to-HDA transformation is correlated with the depth of the initial LDA sample in the potential energy landscape (PEL), as characterized by the inherent structure energy. Our results show that the complex phenomenology of the amorphous ices reported in experiments and computer simulations can be understood and predicted in a unified way from knowledge of the PEL of the system.

Atomistic simulations of aromatic polyurea and polyamide for capacitive energy storage

NASA Astrophysics Data System (ADS)

Dong, Rui; Ranjan, V.; Buongiorno Nardelli, Marco; Bernholc, J.

2015-07-01

Materials for capacitive energy storage with high energy density and low loss are desired in many fields. We investigate several polymers with urea and amide functional groups using density functional theory and classical molecular dynamics simulations. For aromatic polyurea (APU) and para-aramid (PA), we find several nearly energetically degenerate ordered structures, while meta-aromatic polyurea (mAPU) tends to be rotationally disordered along the polymer chains. Simulated annealing of APU and PA structures results in the formation of hydrogen-bonded sheets, highlighting the importance of dipole-dipole interactions. In contrast, hydrogen bonding does not play a significant role in mAPU, hence the propensity to disorder. We find that the disordered structures with misaligned chains have significantly larger dielectric constants, due to significant increase in the free volume, which leads to easier reorientation of dipolar groups in the presence of an electric field. Large segment motion is still not allowed below the glass transition temperature, which explains the experimentally observed very low loss at high field and elevated temperature. However, the degree of disorder needs to be controlled, because highly entangled structures diminish the free dipoles and decrease permittivity. Among the considered materials, mAPU is the most promising dielectric for capacitive energy storage, but the concept of increasing permittivity while maintaining low loss through disorder-induced free volume increase is generally applicable and provides an alternative pathway for the design of high-performance dielectrics for capacitive energy storage.

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

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

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

2017-08-14

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

Monte Carlo simulations of nanoscale focused neon ion beam sputtering.

PubMed

Timilsina, Rajendra; Rack, Philip D

2013-12-13

A Monte Carlo simulation is developed to model the physical sputtering of aluminum and tungsten emulating nanoscale focused helium and neon ion beam etching from the gas field ion microscope. Neon beams with different beam energies (0.5-30 keV) and a constant beam diameter (Gaussian with full-width-at-half-maximum of 1 nm) were simulated to elucidate the nanostructure evolution during the physical sputtering of nanoscale high aspect ratio features. The aspect ratio and sputter yield vary with the ion species and beam energy for a constant beam diameter and are related to the distribution of the nuclear energy loss. Neon ions have a larger sputter yield than the helium ions due to their larger mass and consequently larger nuclear energy loss relative to helium. Quantitative information such as the sputtering yields, the energy-dependent aspect ratios and resolution-limiting effects are discussed.

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

NASA Astrophysics Data System (ADS)

Li, De-Chang; Ji, Bao-Hua

2012-06-01

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

A swimming pool array for ultra high energy showers

NASA Astrophysics Data System (ADS)

Yodh, Gaurang B.; Shoup, Anthony; Barwick, Steve; Goodman, Jordan A.

1992-11-01

A very preliminary design concept for an array using water Cherenkov counters, built out of commercially available backyard swimming pools, to sample the electromagnetic and muonic components of ultra high energy showers at large lateral distances is presented. The expected performance of the pools is estimated using the observed lateral distributions by scintillator and water Cherenkov arrays at energies above 1019 eV and simulations.

Measurement and simulation of lineal energy distribution at the CERN high energy facility with a tissue equivalent proportional counter.

PubMed

Rollet, S; Autischer, M; Beck, P; Latocha, M

2007-01-01

The response of a tissue equivalent proportional counter (TEPC) in a mixed radiation field with a neutron energy distribution similar to the radiation field at commercial flight altitudes has been studied. The measurements have been done at the CERN-EU High-Energy Reference Field (CERF) facility where a well-characterised radiation field is available for intercomparison. The TEPC instrument used by the ARC Seibersdorf Research is filled with pure propane gas at low pressure and can be used to determine the lineal energy distribution of the energy deposition in a mass of gas equivalent to a 2 microm diameter volume of unit density tissue, of similar size to the nuclei of biological cells. The linearity of the detector response was checked both in term of dose and dose rate. The effect of dead-time has been corrected. The influence of the detector exposure location and orientation in the radiation field on the dose distribution was also studied as a function of the total dose. The microdosimetric distribution of the absorbed dose as a function of the lineal energy has been obtained and compared with the same distribution simulated with the FLUKA Monte Carlo transport code. The dose equivalent was calculated by folding this distribution with the quality factor as a function of linear energy transfer. The comparison between the measured and simulated distributions show that they are in good agreement. As a result of this study the detector is well characterised, thanks also to the numerical simulations the instrument response is well understood, and it's currently being used onboard the aircrafts to evaluate the dose to aircraft crew caused by cosmic radiation.

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

Ruth, M.; Pratt, A.; Lunacek, M.

The combination of distributed energy resources (DER) and retail tariff structures to provide benefits to both utility consumers and the utilities is not well understood. To improve understanding, an Integrated Energy System Model (IESM) is being developed to simulate the physical and economic aspects of DER technologies, the buildings where they reside, and feeders servicing them. The IESM was used to simulate 20 houses with home energy management systems on a single feeder under a time-of-use (TOU) tariff to estimate economic and physical impacts on both the households and the distribution utilities. Home energy management systems (HEMS) reduce consumers’ electricmore » bills by precooling houses in the hours before peak electricity pricing. Utilization of HEMS reduce peak loads during high price hours but shifts it to hours with off-peak and shoulder prices, resulting in a higher peak load. used to simulate 20 houses with home energy management systems on a single feeder under a time-of-use (TOU) tariff to estimate economic and physical impacts on both the households and the distribution utilities. Home energy management systems (HEMS) reduce consumers’ electric bills by precooling houses in the hours before peak electricity pricing. Utilization of HEMS reduce peak loads during high price hours but shifts it to hours with off-peak and shoulder prices, resulting in a higher peak load.« less

Kinetic Monte Carlo Simulation of Oxygen Diffusion in Ytterbium Disilicate

NASA Technical Reports Server (NTRS)

Good, Brian S.

2015-01-01

Ytterbium disilicate is of interest as a potential environmental barrier coating for aerospace applications, notably for use in next generation jet turbine engines. In such applications, the transport of oxygen and water vapor through these coatings to the ceramic substrate is undesirable if high temperature oxidation is to be avoided. In an effort to understand the diffusion process in these materials, we have performed kinetic Monte Carlo simulations of vacancy-mediated and interstitial oxygen diffusion in Ytterbium disilicate. Oxygen vacancy and interstitial site energies, vacancy and interstitial formation energies, and migration barrier energies were computed using Density Functional Theory. We have found that, in the case of vacancy-mediated diffusion, many potential diffusion paths involve large barrier energies, but some paths have barrier energies smaller than one electron volt. However, computed vacancy formation energies suggest that the intrinsic vacancy concentration is small. In the case of interstitial diffusion, migration barrier energies are typically around one electron volt, but the interstitial defect formation energies are positive, with the result that the disilicate is unlikely to exhibit experience significant oxygen permeability except at very high temperature.

The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit.

PubMed

Cheng, Bingqing; Tribello, Gareth A; Ceriotti, Michele

2017-09-14

In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such simulations can be determined unambiguously by using a Gibbs dividing surface and how the free energy as a function of the number of solid atoms in the nucleus can thus be extracted. We then show that the parameters (the chemical potential, the interfacial free energy, and a Tolman correction) of a model based on classical nucleation theory can be fitted using the information contained in these free-energy profiles but that the parameters in such models are highly correlated. This correlation is unfortunate as it ensures that small errors in the computed free energy surface can give rise to large errors in the extrapolated properties of the fitted model. To resolve this problem we thus propose a method for fitting macroscopic nucleation models that uses simulations of planar interfaces and simulations of three-dimensional nuclei in tandem. We show that when the chemical potentials and the interface energy are pinned to their planar-interface values, more precise estimates for the Tolman length are obtained. Extrapolating the free energy profile obtained from small simulation boxes to larger nuclei is thus more reliable.

Kinetic Simulations of the Lowest-order Unstable Mode of Relativistic Magnetostatic Equilibria

NASA Astrophysics Data System (ADS)

Nalewajko, Krzysztof; Zrake, Jonathan; Yuan, Yajie; East, William E.; Blandford, Roger D.

2016-08-01

We present the results of particle-in-cell numerical pair plasma simulations of relativistic two-dimensional magnetostatic equilibria known as the “Arnold-Beltrami-Childress” fields. In particular, we focus on the lowest-order unstable configuration consisting of two minima and two maxima of the magnetic vector potential. Breaking of the initial symmetry leads to exponential growth of the electric energy and to the formation of two current layers, which is consistent with the picture of “X-point collapse” first described by Syrovatskii. Magnetic reconnection within the layers heats a fraction of particles to very high energies. After the saturation of the linear instability, the current layers are disrupted and the system evolves chaotically, diffusing the particle energies in a stochastic second-order Fermi process, leading to the formation of power-law energy distributions. The power-law slopes harden with the increasing mean magnetization, but they are significantly softer than those produced in simulations initiated from Harris-type layers. The maximum particle energy is proportional to the mean magnetization, which is attributed partly to the increase of the effective electric field and partly to the increase of the acceleration timescale. We describe in detail the evolving structure of the dynamical current layers and report on the conservation of magnetic helicity. These results can be applied to highly magnetized astrophysical environments, where ideal plasma instabilities trigger rapid magnetic dissipation with efficient particle acceleration and flares of high-energy radiation.

KINETIC SIMULATIONS OF THE LOWEST-ORDER UNSTABLE MODE OF RELATIVISTIC MAGNETOSTATIC EQUILIBRIA

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

Nalewajko, Krzysztof; Zrake, Jonathan; Yuan, Yajie

2016-08-01

We present the results of particle-in-cell numerical pair plasma simulations of relativistic two-dimensional magnetostatic equilibria known as the “Arnold–Beltrami–Childress” fields. In particular, we focus on the lowest-order unstable configuration consisting of two minima and two maxima of the magnetic vector potential. Breaking of the initial symmetry leads to exponential growth of the electric energy and to the formation of two current layers, which is consistent with the picture of “X-point collapse” first described by Syrovatskii. Magnetic reconnection within the layers heats a fraction of particles to very high energies. After the saturation of the linear instability, the current layers aremore » disrupted and the system evolves chaotically, diffusing the particle energies in a stochastic second-order Fermi process, leading to the formation of power-law energy distributions. The power-law slopes harden with the increasing mean magnetization, but they are significantly softer than those produced in simulations initiated from Harris-type layers. The maximum particle energy is proportional to the mean magnetization, which is attributed partly to the increase of the effective electric field and partly to the increase of the acceleration timescale. We describe in detail the evolving structure of the dynamical current layers and report on the conservation of magnetic helicity. These results can be applied to highly magnetized astrophysical environments, where ideal plasma instabilities trigger rapid magnetic dissipation with efficient particle acceleration and flares of high-energy radiation.« less

Free energy profiles of cocaine esterase-cocaine binding process by molecular dynamics and potential of mean force simulations.

PubMed

Zhang, Yuxin; Huang, Xiaoqin; Han, Keli; Zheng, Fang; Zhan, Chang-Guo

2016-11-25

The combined molecular dynamics (MD) and potential of mean force (PMF) simulations have been performed to determine the free energy profile of the CocE)-(+)-cocaine binding process in comparison with that of the corresponding CocE-(-)-cocaine binding process. According to the MD simulations, the equilibrium CocE-(+)-cocaine binding mode is similar to the CocE-(-)-cocaine binding mode. However, based on the simulated free energy profiles, a significant free energy barrier (∼5 kcal/mol) exists in the CocE-(+)-cocaine binding process whereas no obvious free energy barrier exists in the CocE-(-)-cocaine binding process, although the free energy barrier of ∼5 kcal/mol is not high enough to really slow down the CocE-(+)-cocaine binding process. In addition, the obtained free energy profiles also demonstrate that (+)-cocaine and (-)-cocaine have very close binding free energies with CocE, with a negligible difference (∼0.2 kcal/mol), which is qualitatively consistent with the nearly same experimental K M values of the CocE enzyme for (+)-cocaine and (-)-cocaine. The consistency between the computational results and available experimental data suggests that the mechanistic insights obtained from this study are reasonable. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Co-Simulation for Advanced Process Design and Optimization

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

Stephen E. Zitney

2009-01-01

Meeting the increasing demand for clean, affordable, and secure energy is arguably the most important challenge facing the world today. Fossil fuels can play a central role in a portfolio of carbon-neutral energy options provided CO{sub 2} emissions can be dramatically reduced by capturing CO{sub 2} and storing it safely and effectively. Fossil energy industry faces the challenge of meeting aggressive design goals for next-generation power plants with CCS. Process designs will involve large, highly-integrated, and multipurpose systems with advanced equipment items with complex geometries and multiphysics. APECS is enabling software to facilitate effective integration, solution, and analysis of high-fidelitymore » process/equipment (CFD) co-simulations. APECS helps to optimize fluid flow and related phenomena that impact overall power plant performance. APECS offers many advanced capabilities including ROMs, design optimization, parallel execution, stochastic analysis, and virtual plant co-simulations. NETL and its collaborative R&D partners are using APECS to reduce the time, cost, and technical risk of developing high-efficiency, zero-emission power plants with CCS.« less

Hybrid RANS-LES using high order numerical methods

NASA Astrophysics Data System (ADS)

Henry de Frahan, Marc; Yellapantula, Shashank; Vijayakumar, Ganesh; Knaus, Robert; Sprague, Michael

2017-11-01

Understanding the impact of wind turbine wake dynamics on downstream turbines is particularly important for the design of efficient wind farms. Due to their tractable computational cost, hybrid RANS/LES models are an attractive framework for simulating separation flows such as the wake dynamics behind a wind turbine. High-order numerical methods can be computationally efficient and provide increased accuracy in simulating complex flows. In the context of LES, high-order numerical methods have shown some success in predictions of turbulent flows. However, the specifics of hybrid RANS-LES models, including the transition region between both modeling frameworks, pose unique challenges for high-order numerical methods. In this work, we study the effect of increasing the order of accuracy of the numerical scheme in simulations of canonical turbulent flows using RANS, LES, and hybrid RANS-LES models. We describe the interactions between filtering, model transition, and order of accuracy and their effect on turbulence quantities such as kinetic energy spectra, boundary layer evolution, and dissipation rate. This work was funded by the U.S. Department of Energy, Exascale Computing Project, under Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory.

Simulations of electron transport and ignition for direct-drive fast-ignition targets

NASA Astrophysics Data System (ADS)

Solodov, A. A.; Anderson, K. S.; Betti, R.; Gotcheva, V.; Myatt, J.; Delettrez, J. A.; Skupsky, S.; Theobald, W.; Stoeckl, C.

2008-11-01

The performance of high-gain, fast-ignition fusion targets is investigated using one-dimensional hydrodynamic simulations of implosion and two-dimensional (2D) hybrid fluid-particle simulations of hot-electron transport, ignition, and burn. The 2D/3D hybrid-particle-in-cell code LSP [D. R. Welch et al., Nucl. Instrum. Methods Phys. Res. A 464, 134 (2001)] and the 2D fluid code DRACO [P. B. Radha et al., Phys. Plasmas 12, 056307 (2005)] are integrated to simulate the hot-electron transport and heating for direct-drive fast-ignition targets. LSP simulates the transport of hot electrons from the place where they are generated to the dense fuel core where their energy is absorbed. DRACO includes the physics required to simulate compression, ignition, and burn of fast-ignition targets. The self-generated resistive magnetic field is found to collimate the hot-electron beam, increase the coupling efficiency of hot electrons with the target, and reduce the minimum energy required for ignition. Resistive filamentation of the hot-electron beam is also observed. The minimum energy required for ignition is found for hot electrons with realistic angular spread and Maxwellian energy-distribution function.

Comparison of tropical cyclogenesis processes in climate model and cloud-resolving model simulations using moist static energy budget analysis

NASA Astrophysics Data System (ADS)

Wing, Allison; Camargo, Suzana; Sobel, Adam; Kim, Daehyun; Murakami, Hiroyuki; Reed, Kevin; Vecchi, Gabriel; Wehner, Michael; Zarzycki, Colin; Zhao, Ming

2017-04-01

In recent years, climate models have improved such that high-resolution simulations are able to reproduce the climatology of tropical cyclone activity with some fidelity and show some skill in seasonal forecasting. However biases remain in many models, motivating a better understanding of what factors control the representation of tropical cyclone activity in climate models. We explore the tropical cyclogenesis processes in five high-resolution climate models, including both coupled and uncoupled configurations. Our analysis framework focuses on how convection, moisture, clouds and related processes are coupled and employs budgets of column moist static energy and the spatial variance of column moist static energy. The latter was originally developed to study the mechanisms of tropical convective organization in idealized cloud-resolving models, and allows us to quantify the different feedback processes responsible for the amplification of moist static energy anomalies associated with the organization of convection and cyclogenesis. We track the formation and evolution of tropical cyclones in the climate model simulations and apply our analysis both along the individual tracks and composited over many tropical cyclones. We then compare the genesis processes; in particular, the role of cloud-radiation interactions, to those of spontaneous tropical cyclogenesis in idealized cloud-resolving model simulations.

Design and Simulations of an Energy Harvesting Capable CMOS Pixel for Implantable Retinal Prosthesis

NASA Astrophysics Data System (ADS)

Ansaripour, Iman; Karami, Mohammad Azim

2017-12-01

A new pixel is designed with the capability of imaging and energy harvesting for the retinal prosthesis implant in 0.18 µm standard Complementary Metal Oxide Semiconductor technology. The pixel conversion gain and dynamic range, are 2.05 \\upmu{{V}}/{{e}}^{ - } and 63.2 dB. The power consumption 53.12 pW per pixel while energy harvesting performance is 3.87 nW in 60 klx of illuminance per pixel. These results have been obtained using post layout simulation. In the proposed pixel structure, the high power production capability in energy harvesting mode covers the demanded energy by using all available p-n junction photo generated currents.

Surface analysis by means of high resolution energy loss spectroscopy of 180° elastic scattered protons in the 100 keV regime

NASA Astrophysics Data System (ADS)

Jun-ichi, Kanasaki; Noriaki, Matsunami; Noriaki, Itoh; Tomoki, Oku; Kensin, Kitoh; Masahiko, Aoki; Koji, Matsuda

1988-06-01

The design and computer simulation of the performance of a new ion-beam surface analyzer has been presented. The analyzer has the capability of analyzing the energy of ions incident at 100 keV and scattered by 180° at surfaces with a resolution of 5 eV. The analyzer consists of an ion source, an accelerating-decelerating tube and a multichannel analyzer. Computer simulation of the energy spectra of ions scattered from GaAs is reported.

A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein.

PubMed

Xu, Mingyuan; Zhu, Tong; Zhang, John Z H

2018-01-01

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-(ALA) 9 -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.

Theoretical modeling of a portable x-ray tube based KXRF system to measure lead in bone

PubMed Central

Specht, Aaron J; Weisskopf, Marc G; Nie, Linda Huiling

2017-01-01

Objective K-shell x-ray fluorescence (KXRF) techniques have been used to identify health effects resulting from exposure to metals for decades, but the equipment is bulky and requires significant maintenance and licensing procedures. A portable x-ray fluorescence (XRF) device was developed to overcome these disadvantages, but introduced a measurement dependency on soft tissue thickness. With recent advances to detector technology, an XRF device utilizing the advantages of both systems should be feasible. Approach In this study, we used Monte Carlo simulations to test the feasibility of an XRF device with a high-energy x-ray tube and detector operable at room temperature. Main Results We first validated the use of Monte Carlo N-particle transport code (MCNP) for x-ray tube simulations, and found good agreement between experimental and simulated results. Then, we optimized x-ray tube settings and found the detection limit of the high-energy x-ray tube based XRF device for bone lead measurements to be 6.91 μg g−1 bone mineral using a cadmium zinc telluride detector. Significance In conclusion, this study validated the use of MCNP in simulations of x-ray tube physics and XRF applications, and demonstrated the feasibility of a high-energy x-ray tube based XRF for metal exposure assessment. PMID:28169835

An ab initio chemical reaction model for the direct simulation Monte Carlo study of non-equilibrium nitrogen flows.

PubMed

Mankodi, T K; Bhandarkar, U V; Puranik, B P

2017-08-28

A new ab initio based chemical model for a Direct Simulation Monte Carlo (DSMC) study suitable for simulating rarefied flows with a high degree of non-equilibrium is presented. To this end, Collision Induced Dissociation (CID) cross sections for N 2 +N 2 →N 2 +2N are calculated and published using a global complete active space self-consistent field-complete active space second order perturbation theory N 4 potential energy surface and quasi-classical trajectory algorithm for high energy collisions (up to 30 eV). CID cross sections are calculated for only a selected set of ro-vibrational combinations of the two nitrogen molecules, and a fitting scheme based on spectroscopic weights is presented to interpolate the CID cross section for all possible ro-vibrational combinations. The new chemical model is validated by calculating equilibrium reaction rate coefficients that can be compared well with existing shock tube and computational results. High-enthalpy hypersonic nitrogen flows around a cylinder in the transition flow regime are simulated using DSMC to compare the predictions of the current ab initio based chemical model with the prevailing phenomenological model (the total collision energy model). The differences in the predictions are discussed.

Theoretical modeling of a portable x-ray tube based KXRF system to measure lead in bone.

PubMed

Specht, Aaron J; Weisskopf, Marc G; Nie, Linda Huiling

2017-03-01

K-shell x-ray fluorescence (KXRF) techniques have been used to identify health effects resulting from exposure to metals for decades, but the equipment is bulky and requires significant maintenance and licensing procedures. A portable x-ray fluorescence (XRF) device was developed to overcome these disadvantages, but introduced a measurement dependency on soft tissue thickness. With recent advances to detector technology, an XRF device utilizing the advantages of both systems should be feasible. In this study, we used Monte Carlo simulations to test the feasibility of an XRF device with a high-energy x-ray tube and detector operable at room temperature. We first validated the use of Monte Carlo N-particle transport code (MCNP) for x-ray tube simulations, and found good agreement between experimental and simulated results. Then, we optimized x-ray tube settings and found the detection limit of the high-energy x-ray tube based XRF device for bone lead measurements to be 6.91 µg g -1 bone mineral using a cadmium zinc telluride detector. In conclusion, this study validated the use of MCNP in simulations of x-ray tube physics and XRF applications, and demonstrated the feasibility of a high-energy x-ray tube based XRF for metal exposure assessment.

Enhanced Conformational Sampling of N-Glycans in Solution with Replica State Exchange Metadynamics.

PubMed

Galvelis, Raimondas; Re, Suyong; Sugita, Yuji

2017-05-09

Molecular dynamics (MD) simulation of a N-glycan in solution is challenging because of high-energy barriers of the glycosidic linkages, functional group rotational barriers, and numerous intra- and intermolecular hydrogen bonds. In this study, we apply different enhanced conformational sampling approaches, namely, metadynamics (MTD), the replica-exchange MD (REMD), and the recently proposed replica state exchange MTD (RSE-MTD), to a N-glycan in solution and compare the conformational sampling efficiencies of the approaches. MTD helps to cross the high-energy barrier along the ω angle by utilizing a bias potential, but it cannot enhance sampling of the other degrees of freedom. REMD ensures moderate-energy barrier crossings by exchanging temperatures between replicas, while it hardly crosses the barriers along ω. In contrast, RSE-MTD succeeds to cross the high-energy barrier along ω as well as to enhance sampling of the other degrees of freedom. We tested two RSE-MTD schemes: in one scheme, 64 replicas were simulated with the bias potential along ω at different temperatures, while simulations of four replicas were performed with the bias potentials for different CVs at 300 K. In both schemes, one unbiased replica at 300 K was included to compute conformational properties of the glycan. The conformational sampling of the former is better than the other enhanced sampling methods, while the latter shows reasonable performance without spending large computational resources. The latter scheme is likely to be useful when a N-glycan-attached protein is simulated.

A Method for Modeling Household Occupant Behavior to Simulate Residential Energy Consumption

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

Johnson, Brandon J; Starke, Michael R; Abdelaziz, Omar

2014-01-01

This paper presents a statistical method for modeling the behavior of household occupants to estimate residential energy consumption. Using data gathered by the U.S. Census Bureau in the American Time Use Survey (ATUS), actions carried out by survey respondents are categorized into ten distinct activities. These activities are defined to correspond to the major energy consuming loads commonly found within the residential sector. Next, time varying minute resolution Markov chain based statistical models of different occupant types are developed. Using these behavioral models, individual occupants are simulated to show how an occupant interacts with the major residential energy consuming loadsmore » throughout the day. From these simulations, the minimum number of occupants, and consequently the minimum number of multiple occupant households, needing to be simulated to produce a statistically accurate representation of aggregate residential behavior can be determined. Finally, future work will involve the use of these occupant models along side residential load models to produce a high-resolution energy consumption profile and estimate the potential for demand response from residential loads.« less

Development of an Integrated Process, Modeling and Simulation Platform for Performance-Based Design of Low-Energy and High IEQ Buildings

ERIC Educational Resources Information Center

Chen, Yixing

2013-01-01

The objective of this study was to develop a "Virtual Design Studio (VDS)": a software platform for integrated, coordinated and optimized design of green building systems with low energy consumption, high indoor environmental quality (IEQ), and high level of sustainability. The VDS is intended to assist collaborating architects,…

Development of a two-dimensional binning model for N{sub 2}–N relaxation in hypersonic shock conditions

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

Zhu, Tong, E-mail: tongzhu2@illinois.edu; Levin, Deborah A., E-mail: deblevin@illinois.edu; Li, Zheng, E-mail: zul107@psu.edu

2016-08-14

A high fidelity internal energy relaxation model for N{sub 2}–N suitable for use in direct simulation Monte Carlo (DSMC) modeling of chemically reacting flows is proposed. A novel two-dimensional binning approach with variable bin energy resolutions in the rotational and vibrational modes is developed for treating the internal mode of N{sub 2}. Both bin-to-bin and state-specific relaxation cross sections are obtained using the molecular dynamics/quasi-classical trajectory (MD/QCT) method with two potential energy surfaces as well as the state-specific database of Jaffe et al. The MD/QCT simulations of inelastic energy exchange between N{sub 2} and N show that there is amore » strong forward-preferential scattering behavior at high collision velocities. The 99 bin model is used in homogeneous DSMC relaxation simulations and is found to be able to recover the state-specific master equation results of Panesi et al. when the Jaffe state-specific cross sections are used. Rotational relaxation energy profiles and relaxation times obtained using the ReaxFF and Jaffe potential energy surfaces (PESs) are in general agreement but there are larger differences between the vibrational relaxation times. These differences become smaller as the translational temperature increases because the difference in the PES energy barrier becomes less important.« less

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

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

Gygi, Francois; Galli, Giulia; Schwegler, Eric

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

Uncertainties in energy reconstruction of cosmic rays for ANITA III caused by differences in models of radio emission in atmospheric showers

NASA Astrophysics Data System (ADS)

Bugaev, Viatcheslav; Rauch, Brian; Schoorlemmer, Harm; Lam, Joe; Urdaneta, David; Wissel, Stephanie; Belov, Konstantin; Romero-Wolf, Andrew; Anita Collaboration

2015-04-01

The third flight of the high-altitude balloon-borne Antarctic Impulsive Transient Antenna (ANITA III) was launched on a high-altitude balloon from McMurdo, Antarctica on December 17th, 2014 and flew for 22 days. It was optimized for the measurement of impulsive radio signals from the charged component of extensive air showers initiated by ultra-high energy cosmic rays in the frequency range ~ 180 - 1200 MHz. In addition it is designed to detect radio impulses initiated by high-energy neutrinos interacting in the Antarctic ice, which was the primary objective of the first two ANITA flights. Based on an extensive set of Monte Carlo simulations of radio emissions from cosmic rays (CR) with the ZHAireS and CoREAS simulation packages, we estimate uncertainties in the electric fields at the payload due to different models used in the two packages. The uncertainties in the emission are then propagated through an algorithm for energy reconstruction of individual CR showers to assess uncertainties in the energy reconstruction. We also discuss optimization of this algorithm. This research is supported by NASA under Grant # NNX11AC49G.

Multi-layer plastic scintillation detector for intermediate- and high-energy neutrons with n- γ discrimination capability

NASA Astrophysics Data System (ADS)

Yu, L.; Terashima, S.; Ong, H. J.; Chan, P. Y.; Tanihata, I.; Iwamoto, C.; Tran, D. T.; Tamii, A.; Aoi, N.; Fujioka, H.; Gey, G.; Sakaguchi, H.; Sakaue, A.; Sun, B. H.; Tang, T. L.; Wang, T. F.; Watanabe, Y. N.; Zhang, G. X.

2017-09-01

A new type of neutron detector, named Stack Structure Solid organic Scintillator (S4), consisting of multi-layer plastic scintillators with capability to suppress low-energy γ rays under high-counting rate has been constructed and tested. To achieve n- γ discrimination, we exploit the difference in the ranges of the secondary charged particles produced by the interactions of neutrons and γ rays in the scintillator material. The thickness of a plastic scintillator layer was determined based on the results of Monte Carlo simulations using the Geant4 toolkit. With layer thicknesses of 5 mm, we have achieved a good separation between neutrons and γ rays at 5 MeVee threshold setting. We have also determined the detection efficiencies using monoenergetic neutrons at two energies produced by the d + d → n+3He reaction. The results agree well with the Geant4 simulations implementing the Li e ̀ge Intranuclear Cascade hadronic model (INCL++) and the high-precision model of low-energy neutron interactions (NeutronHP).

Efficient generation of low-energy folded states of a model protein

NASA Astrophysics Data System (ADS)

Gordon, Heather L.; Kwan, Wai Kei; Gong, Chunhang; Larrass, Stefan; Rothstein, Stuart M.

2003-01-01

A number of short simulated annealing runs are performed on a highly-frustrated 46-"residue" off-lattice model protein. We perform, in an iterative fashion, a principal component analysis of the 946 nonbonded interbead distances, followed by two varieties of cluster analyses: hierarchical and k-means clustering. We identify several distinct sets of conformations with reasonably consistent cluster membership. Nonbonded distance constraints are derived for each cluster and are employed within a distance geometry approach to generate many new conformations, previously unidentified by the simulated annealing experiments. Subsequent analyses suggest that these new conformations are members of the parent clusters from which they were generated. Furthermore, several novel, previously unobserved structures with low energy were uncovered, augmenting the ensemble of simulated annealing results, and providing a complete distribution of low-energy states. The computational cost of this approach to generating low-energy conformations is small when compared to the expense of further Monte Carlo simulated annealing runs.

Predicting the Macroscopic Fracture Energy of Epoxy Resins from Atomistic Molecular Simulations

DOE PAGES

Meng, Zhaoxu; Bessa, Miguel A.; Xia, Wenjie; ...

2016-12-06

Predicting the macroscopic fracture energy of highly crosslinked glassy polymers from atomistic simulations is challenging due to the size of the process zone being large in these systems. Here, we present a scale-bridging approach that links atomistic molecular dynamics simulations to macroscopic fracture properties on the basis of a continuum fracture mechanics model for two different epoxy materials. Our approach reveals that the fracture energy of epoxy resins strongly depends on the functionality of epoxy resin and the component ratio between the curing agent (amine) and epoxide. The most intriguing part of our study is that we demonstrate that themore » fracture energy exhibits a maximum value within the range of conversion degrees considered (from 65% to 95%), which can be attributed to the combined effects of structural rigidity and post-yield deformability. Our study provides physical insight into the molecular mechanisms that govern the fracture characteristics of epoxy resins and demonstrates the success of utilizing atomistic molecular simulations towards predicting macroscopic material properties.« less

Predicting the Macroscopic Fracture Energy of Epoxy Resins from Atomistic Molecular Simulations

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

Meng, Zhaoxu; Bessa, Miguel A.; Xia, Wenjie

Predicting the macroscopic fracture energy of highly crosslinked glassy polymers from atomistic simulations is challenging due to the size of the process zone being large in these systems. Here, we present a scale-bridging approach that links atomistic molecular dynamics simulations to macroscopic fracture properties on the basis of a continuum fracture mechanics model for two different epoxy materials. Our approach reveals that the fracture energy of epoxy resins strongly depends on the functionality of epoxy resin and the component ratio between the curing agent (amine) and epoxide. The most intriguing part of our study is that we demonstrate that themore » fracture energy exhibits a maximum value within the range of conversion degrees considered (from 65% to 95%), which can be attributed to the combined effects of structural rigidity and post-yield deformability. Our study provides physical insight into the molecular mechanisms that govern the fracture characteristics of epoxy resins and demonstrates the success of utilizing atomistic molecular simulations towards predicting macroscopic material properties.« less

Microsecond simulations of the folding/unfolding thermodynamics of the Trp-cage mini protein

PubMed Central

Day, Ryan; Paschek, Dietmar; Garcia, Angel E.

2012-01-01

We study the unbiased folding/unfolding thermodynamics of the Trp-cage miniprotein using detailed molecular dynamics simulations of an all-atom model of the protein in explicit solvent, using the Amberff99SB force field. Replica-exchange molecular dynamics (REMD) simulations are used to sample the protein ensembles over a broad range of temperatures covering the folded and unfolded states, and at two densities. The obtained ensembles are shown to reach equilibrium in the 1 μs per replica timescale. The total simulation time employed in the calculations exceeds 100 μs. Ensemble averages of the fraction folded, pressure, and energy differences between the folded and unfolded states as a function of temperature are used to model the free energy of the folding transition, ΔG(P,T), over the whole region of temperature and pressures sampled in the simulations. The ΔG(P,T) diagram describes an ellipse over the range of temperatures and pressures sampled, predicting that the system can undergo pressure induced unfolding and cold denaturation at low temperatures and high pressures, and unfolding at low pressures and high temperatures. The calculated free energy function exhibits remarkably good agreement with the experimental folding transition temperature (Tf = 321 K), free energy and specific heat changes. However, changes in enthalpy and entropy are significantly different than the experimental values. We speculate that these differences may be due to the simplicity of the semi-empirical force field used in the simulations and that more elaborate force fields may be required to describe appropriately the thermodynamics of proteins. PMID:20408169

Fast high-energy X-ray imaging for Severe Accidents experiments on the future PLINIUS-2 platform

NASA Astrophysics Data System (ADS)

Berge, L.; Estre, N.; Tisseur, D.; Payan, E.; Eck, D.; Bouyer, V.; Cassiaut-Louis, N.; Journeau, C.; Tellier, R. Le; Pluyette, E.

2018-01-01

The future PLINIUS-2 platform of CEA Cadarache will be dedicated to the study of corium interactions in severe nuclear accidents, and will host innovative large-scale experiments. The Nuclear Measurement Laboratory of CEA Cadarache is in charge of real-time high-energy X-ray imaging set-ups, for the study of the corium-water and corium-sodium interaction, and of the corium stratification process. Imaging such large and high-density objects requires a 15 MeV linear electron accelerator coupled to a tungsten target creating a high-energy Bremsstrahlung X-ray flux, with corresponding dose rate about 100 Gy/min at 1 m. The signal is detected by phosphor screens coupled to high-framerate scientific CMOS cameras. The imaging set-up is established using an experimentally-validated home-made simulation software (MODHERATO). The code computes quantitative radiographic signals from the description of the source, object geometry and composition, detector, and geometrical configuration (magnification factor, etc.). It accounts for several noise sources (photonic and electronic noises, swank and readout noise), and for image blur due to the source spot-size and to the detector unsharpness. In a view to PLINIUS-2, the simulation has been improved to account for the scattered flux, which is expected to be significant. The paper presents the scattered flux calculation using the MCNP transport code, and its integration into the MODHERATO simulation. Then the validation of the improved simulation is presented, through confrontation to real measurement images taken on a small-scale equivalent set-up on the PLINIUS platform. Excellent agreement is achieved. This improved simulation is therefore being used to design the PLINIUS-2 imaging set-ups (source, detectors, cameras, etc.).

Experimental and Monte Carlo studies of fluence corrections for graphite calorimetry in low- and high-energy clinical proton beams.

PubMed

Lourenço, Ana; Thomas, Russell; Bouchard, Hugo; Kacperek, Andrzej; Vondracek, Vladimir; Royle, Gary; Palmans, Hugo

2016-07-01

The aim of this study was to determine fluence corrections necessary to convert absorbed dose to graphite, measured by graphite calorimetry, to absorbed dose to water. Fluence corrections were obtained from experiments and Monte Carlo simulations in low- and high-energy proton beams. Fluence corrections were calculated to account for the difference in fluence between water and graphite at equivalent depths. Measurements were performed with narrow proton beams. Plane-parallel-plate ionization chambers with a large collecting area compared to the beam diameter were used to intercept the whole beam. High- and low-energy proton beams were provided by a scanning and double scattering delivery system, respectively. A mathematical formalism was established to relate fluence corrections derived from Monte Carlo simulations, using the fluka code [A. Ferrari et al., "fluka: A multi-particle transport code," in CERN 2005-10, INFN/TC 05/11, SLAC-R-773 (2005) and T. T. Böhlen et al., "The fluka Code: Developments and challenges for high energy and medical applications," Nucl. Data Sheets 120, 211-214 (2014)], to partial fluence corrections measured experimentally. A good agreement was found between the partial fluence corrections derived by Monte Carlo simulations and those determined experimentally. For a high-energy beam of 180 MeV, the fluence corrections from Monte Carlo simulations were found to increase from 0.99 to 1.04 with depth. In the case of a low-energy beam of 60 MeV, the magnitude of fluence corrections was approximately 0.99 at all depths when calculated in the sensitive area of the chamber used in the experiments. Fluence correction calculations were also performed for a larger area and found to increase from 0.99 at the surface to 1.01 at greater depths. Fluence corrections obtained experimentally are partial fluence corrections because they account for differences in the primary and part of the secondary particle fluence. A correction factor, F(d), has been established to relate fluence corrections defined theoretically to partial fluence corrections derived experimentally. The findings presented here are also relevant to water and tissue-equivalent-plastic materials given their carbon content.

The practical Pomeron for high energy proton collimation

NASA Astrophysics Data System (ADS)

Appleby, R. B.; Barlow, R. J.; Molson, J. G.; Serluca, M.; Toader, A.

2016-10-01

We present a model which describes proton scattering data from ISR to Tevatron energies, and which can be applied to collimation in high energy accelerators, such as the LHC and FCC. Collimators remove beam halo particles, so that they do not impinge on vulnerable regions of the machine, such as the superconducting magnets and the experimental areas. In simulating the effect of the collimator jaws it is crucial to model the scattering of protons at small momentum transfer t, as these protons can subsequently survive several turns of the ring before being lost. At high energies these soft processes are well described by Pomeron exchange models. We study the behaviour of elastic and single-diffractive dissociation cross sections over a wide range of energy, and show that the model can be used as a global description of the wide variety of high energy elastic and diffractive data presently available. In particular it models low mass diffraction dissociation, where a rich resonance structure is present, and thus predicts the differential and integrated cross sections in the kinematical range appropriate to the LHC. We incorporate the physics of this model into the beam tracking code MERLIN and use it to simulate the resulting loss maps of the beam halo lost in the collimators in the LHC.

The Role of Fluid Compression in Particle Energization during Magnetic Reconnection

NASA Astrophysics Data System (ADS)

Li, X.; Guo, F.; Li, H.; Li, S.

2017-12-01

Theories of particle transport and acceleration have shown that fluid compression is the leading mechanism for particle energization. However, the role of compression in particle energization during magnetic reconnection is unclear. We present a cluster of studies to clarify and show the effect of fluid compression in accelerating particles to high energies during magnetic reconnection. Using fully kinetic reconnection simulations, we show that fluid compression is the leading mechanism for high-energy particle energization. We find that the compressional energization is more important in a low-beta plasma or in a reconnection layer with a weak guide field (the magnetic field component perpendicular to the reconnecting magnetic field), which are relevant to solar flares. Our analysis on 3D kinetic simulations shows that the self-generated turbulence scatters particles and enhances the particle diffusion processes in the acceleration regions. Based on these results, we then study large-scale reconnection acceleration by solving the particle transport equation in a large-scale reconnection layer evolved with MHD simulations. Due to the compressional effect, particles are accelerated to high energies and develop power-law energy distributions. This study clarifies the nature of particle acceleration in reconnection layer and is important to understand particle energization during large-scale acceleration such as solar flares.

An equation-of-state-meter of quantum chromodynamics transition from deep learning

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

Pang, Long-Gang; Zhou, Kai; Su, Nan

A primordial state of matter consisting of free quarks and gluons that existed in the early universe a few microseconds after the Big Bang is also expected to form in high-energy heavy-ion collisions. Determining the equation of state (EoS) of such a primordial matter is the ultimate goal of high-energy heavy-ion experiments. Here we use supervised learning with a deep convolutional neural network to identify the EoS employed in the relativistic hydrodynamic simulations of heavy ion collisions. High-level correlations of particle spectra in transverse momentum and azimuthal angle learned by the network act as an effective EoS-meter in deciphering themore » nature of the phase transition in quantum chromodynamics. Finally, such EoS-meter is model-independent and insensitive to other simulation inputs including the initial conditions for hydrodynamic simulations.« less

An equation-of-state-meter of quantum chromodynamics transition from deep learning

DOE PAGES

Pang, Long-Gang; Zhou, Kai; Su, Nan; ...

2018-01-15

A primordial state of matter consisting of free quarks and gluons that existed in the early universe a few microseconds after the Big Bang is also expected to form in high-energy heavy-ion collisions. Determining the equation of state (EoS) of such a primordial matter is the ultimate goal of high-energy heavy-ion experiments. Here we use supervised learning with a deep convolutional neural network to identify the EoS employed in the relativistic hydrodynamic simulations of heavy ion collisions. High-level correlations of particle spectra in transverse momentum and azimuthal angle learned by the network act as an effective EoS-meter in deciphering themore » nature of the phase transition in quantum chromodynamics. Finally, such EoS-meter is model-independent and insensitive to other simulation inputs including the initial conditions for hydrodynamic simulations.« less

Load management strategy for Particle-In-Cell simulations in high energy particle acceleration

NASA Astrophysics Data System (ADS)

Beck, A.; Frederiksen, J. T.; Dérouillat, J.

2016-09-01

In the wake of the intense effort made for the experimental CILEX project, numerical simulation campaigns have been carried out in order to finalize the design of the facility and to identify optimal laser and plasma parameters. These simulations bring, of course, important insight into the fundamental physics at play. As a by-product, they also characterize the quality of our theoretical and numerical models. In this paper, we compare the results given by different codes and point out algorithmic limitations both in terms of physical accuracy and computational performances. These limitations are illustrated in the context of electron laser wakefield acceleration (LWFA). The main limitation we identify in state-of-the-art Particle-In-Cell (PIC) codes is computational load imbalance. We propose an innovative algorithm to deal with this specific issue as well as milestones towards a modern, accurate high-performance PIC code for high energy particle acceleration.

Software Tools for Stochastic Simulations of Turbulence

DTIC Science & Technology

2015-08-28

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

Spheromaks and how plasmas may explain the ultra high energy cosmic ray mystery

NASA Astrophysics Data System (ADS)

Fowler, T. Kenneth; Li, Hui

2016-10-01

> eV or more, finally ejected as ultra high energy cosmic rays (UHECRs) long regarded as one of the mysteries of astrophysics. The acceleration is mainly due to the drift cyclotron loss cone kinetic instability known from plasma research. Experiments and simulations are suggested to verify the acceleration process.

Simulated full-waveform lidar compared to Riegl VZ-400 terrestrial laser scans

NASA Astrophysics Data System (ADS)

Kim, Angela M.; Olsen, Richard C.; Béland, Martin

2016-05-01

A 3-D Monte Carlo ray-tracing simulation of LiDAR propagation models the reflection, transmission and ab- sorption interactions of laser energy with materials in a simulated scene. In this presentation, a model scene consisting of a single Victorian Boxwood (Pittosporum undulatum) tree is generated by the high-fidelity tree voxel model VoxLAD using high-spatial resolution point cloud data from a Riegl VZ-400 terrestrial laser scanner. The VoxLAD model uses terrestrial LiDAR scanner data to determine Leaf Area Density (LAD) measurements for small volume voxels (20 cm sides) of a single tree canopy. VoxLAD is also used in a non-traditional fashion in this case to generate a voxel model of wood density. Information from the VoxLAD model is used within the LiDAR simulation to determine the probability of LiDAR energy interacting with materials at a given voxel location. The LiDAR simulation is defined to replicate the scanning arrangement of the Riegl VZ-400; the resulting simulated full-waveform LiDAR signals compare favorably to those obtained with the Riegl VZ-400 terrestrial laser scanner.

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

PubMed

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

2010-07-01

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

Load Balancing Integrated Least Slack Time-Based Appliance Scheduling for Smart Home Energy Management

PubMed Central

Silva, Bhagya Nathali; Khan, Murad; Han, Kijun

2018-01-01

The emergence of smart devices and smart appliances has highly favored the realization of the smart home concept. Modern smart home systems handle a wide range of user requirements. Energy management and energy conservation are in the spotlight when deploying sophisticated smart homes. However, the performance of energy management systems is highly influenced by user behaviors and adopted energy management approaches. Appliance scheduling is widely accepted as an effective mechanism to manage domestic energy consumption. Hence, we propose a smart home energy management system that reduces unnecessary energy consumption by integrating an automated switching off system with load balancing and appliance scheduling algorithm. The load balancing scheme acts according to defined constraints such that the cumulative energy consumption of the household is managed below the defined maximum threshold. The scheduling of appliances adheres to the least slack time (LST) algorithm while considering user comfort during scheduling. The performance of the proposed scheme has been evaluated against an existing energy management scheme through computer simulation. The simulation results have revealed a significant improvement gained through the proposed LST-based energy management scheme in terms of cost of energy, along with reduced domestic energy consumption facilitated by an automated switching off mechanism. PMID:29495346

High Energy Cosmic Ray Electron Spectra measured from the ATIC Balloon Experiment

NASA Technical Reports Server (NTRS)

Chang, J.; Schmidt, W. K. H.; Adams, J. H.; Ahn, H. S.; Bashindzhagyan, G.; Batkov, K. E.; Christl, M.; Fazely, A. R.; Ganel, O.; Gunasingha, R. M.

2003-01-01

The Advanced Thin Ionization Calorimeter Balloon Experiment (ATIC) is specifically designed for high energy cosmic ray ion detection. From simulation and a CERN beam test exposure we find that the design consisting of a graphite target and an energy detection device, a totally active calorimeter of BGO scintillator, gives us sufficient information to distinguish electrons from protons up to the TeV energy range. Balloon observations were successfully carried out over Antarctica in both 2000/2001 and 2002/2003 for a total of more than 35 days. This paper presents preliminary results on the spectrum of high energy electrons observed in the first ATIC flight.

Energy performance evaluation of AAC

NASA Astrophysics Data System (ADS)

Aybek, Hulya

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

Dakota Uncertainty Quantification Methods Applied to the CFD code Nek5000

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

Delchini, Marc-Olivier; Popov, Emilian L.; Pointer, William David

This report presents the state of advancement of a Nuclear Energy Advanced Modeling and Simulation (NEAMS) project to characterize the uncertainty of the computational fluid dynamics (CFD) code Nek5000 using the Dakota package for flows encountered in the nuclear engineering industry. Nek5000 is a high-order spectral element CFD code developed at Argonne National Laboratory for high-resolution spectral-filtered large eddy simulations (LESs) and unsteady Reynolds-averaged Navier-Stokes (URANS) simulations.

Monte Carlo simulation of gamma-ray interactions in an over-square high-purity germanium detector for in-vivo measurements

NASA Astrophysics Data System (ADS)

Saizu, Mirela Angela

2016-09-01

The developments of high-purity germanium detectors match very well the requirements of the in-vivo human body measurements regarding the gamma energy ranges of the radionuclides intended to be measured, the shape of the extended radioactive sources, and the measurement geometries. The Whole Body Counter (WBC) from IFIN-HH is based on an “over-square” high-purity germanium detector (HPGe) to perform accurate measurements of the incorporated radionuclides emitting X and gamma rays in the energy range of 10 keV-1500 keV, under conditions of good shielding, suitable collimation, and calibration. As an alternative to the experimental efficiency calibration method consisting of using reference calibration sources with gamma energy lines that cover all the considered energy range, it is proposed to use the Monte Carlo method for the efficiency calibration of the WBC using the radiation transport code MCNP5. The HPGe detector was modelled and the gamma energy lines of 241Am, 57Co, 133Ba, 137Cs, 60Co, and 152Eu were simulated in order to obtain the virtual efficiency calibration curve of the WBC. The Monte Carlo method was validated by comparing the simulated results with the experimental measurements using point-like sources. For their optimum matching, the impact of the variation of the front dead layer thickness and of the detector photon absorbing layers materials on the HPGe detector efficiency was studied, and the detector’s model was refined. In order to perform the WBC efficiency calibration for realistic people monitoring, more numerical calculations were generated simulating extended sources of specific shape according to the standard man characteristics.

NREL and SDG&E Collaboration to Support SDG&E Grid and Storage Efforts: Cooperative Research and Development Final Report, CRADA Number CRD-14-562

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

Baggu, Murali

2017-01-01

This project will enable effective utilization of high penetration of photovoltaics (PV) in islanded microgrids, increasing overall system efficiency, decreased fuel costs and resiliency of the overall system to help meet the SunShot goals of enhancing system integration methods to increase penetration of PV. National Renewable Energy Laboratory (NREL) will collaborate with San Diego Gas & Electric (SDG&E) to provide research and testing support to address their needs in energy storage sizing and placement, Integrated Test Facility (ITF) development, Real Time Digital Simulator (RTDS) Modeling and simulation support at ITF, Visualization and Virtual connection to Energy Systems Integration Facility (ESIF),more » and microgrid simulation and testing areas. Specifically in this project a real microgrid scenario with high penetration of PV (existing in SDG&E territory) is tested in the ESIF laboratory. Multiple control cases for firming PV using storage in a microgrid scenario will be investigated and tested in the laboratory setup.« less

The Acceleration of Thermal Protons and Minor Ions at a Quasi-Parallel Interplanetary Shock

NASA Astrophysics Data System (ADS)

Giacalone, J.; Lario, D.; Lepri, S. T.

2017-12-01

We compare the results from self-consistent hybrid simulations (kinetic ions, massless fluid electrons) and spacecraft observations of a strong, quasi-parallel interplanetary shock that crossed the Advanced Composition Explorer (ACE) on DOY 94, 2001. In our simulations, the un-shocked plasma-frame ion distributions are Maxwellian. Our simulations include protons and minor ions (alphas, 3He++, and C5+). The interplanetary shock crossed both the ACE and the Wind spacecraft, and was associated with significant increases in the flux of > 50 keV/nuc ions. Our simulation uses parameters (ion densities, magnetic field strength, Mach number, etc.) consistent with those observed. Acceleration of the ions by the shock, in a manner similar to that expected from diffusive shock acceleration theory, leads to a high-energy tail in the distribution of the post-shock plasma for all ions we considered. The simulated distributions are directly compared to those observed by ACE/SWICS, EPAM, and ULEIS, and Wind/STICS and 3DP, covering the energy range from below the thermal peak to the suprathermal tail. We conclude from our study that the solar wind is the most significant source of the high-energy ions for this event. Our results have important implications for the physics of the so-called `injection problem', which will be discussed.

Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation.

PubMed

Miao, Yinglong; Sinko, William; Pierce, Levi; Bucher, Denis; Walker, Ross C; McCammon, J Andrew

2014-07-08

Accelerated molecular dynamics (aMD) simulations greatly improve the efficiency of conventional molecular dynamics (cMD) for sampling biomolecular conformations, but they require proper reweighting for free energy calculation. In this work, we systematically compare the accuracy of different reweighting algorithms including the exponential average, Maclaurin series, and cumulant expansion on three model systems: alanine dipeptide, chignolin, and Trp-cage. Exponential average reweighting can recover the original free energy profiles easily only when the distribution of the boost potential is narrow (e.g., the range ≤20 k B T) as found in dihedral-boost aMD simulation of alanine dipeptide. In dual-boost aMD simulations of the studied systems, exponential average generally leads to high energetic fluctuations, largely due to the fact that the Boltzmann reweighting factors are dominated by a very few high boost potential frames. In comparison, reweighting based on Maclaurin series expansion (equivalent to cumulant expansion on the first order) greatly suppresses the energetic noise but often gives incorrect energy minimum positions and significant errors at the energy barriers (∼2-3 k B T). Finally, reweighting using cumulant expansion to the second order is able to recover the most accurate free energy profiles within statistical errors of ∼ k B T, particularly when the distribution of the boost potential exhibits low anharmonicity (i.e., near-Gaussian distribution), and should be of wide applicability. A toolkit of Python scripts for aMD reweighting "PyReweighting" is distributed free of charge at http://mccammon.ucsd.edu/computing/amdReweighting/.

Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation

PubMed Central

2015-01-01

Accelerated molecular dynamics (aMD) simulations greatly improve the efficiency of conventional molecular dynamics (cMD) for sampling biomolecular conformations, but they require proper reweighting for free energy calculation. In this work, we systematically compare the accuracy of different reweighting algorithms including the exponential average, Maclaurin series, and cumulant expansion on three model systems: alanine dipeptide, chignolin, and Trp-cage. Exponential average reweighting can recover the original free energy profiles easily only when the distribution of the boost potential is narrow (e.g., the range ≤20kBT) as found in dihedral-boost aMD simulation of alanine dipeptide. In dual-boost aMD simulations of the studied systems, exponential average generally leads to high energetic fluctuations, largely due to the fact that the Boltzmann reweighting factors are dominated by a very few high boost potential frames. In comparison, reweighting based on Maclaurin series expansion (equivalent to cumulant expansion on the first order) greatly suppresses the energetic noise but often gives incorrect energy minimum positions and significant errors at the energy barriers (∼2–3kBT). Finally, reweighting using cumulant expansion to the second order is able to recover the most accurate free energy profiles within statistical errors of ∼kBT, particularly when the distribution of the boost potential exhibits low anharmonicity (i.e., near-Gaussian distribution), and should be of wide applicability. A toolkit of Python scripts for aMD reweighting “PyReweighting” is distributed free of charge at http://mccammon.ucsd.edu/computing/amdReweighting/. PMID:25061441

Weakly supervised classification in high energy physics

DOE PAGES

Dery, Lucio Mwinmaarong; Nachman, Benjamin; Rubbo, Francesco; ...

2017-05-01

As machine learning algorithms become increasingly sophisticated to exploit subtle features of the data, they often become more dependent on simulations. Here, this paper presents a new approach called weakly supervised classification in which class proportions are the only input into the machine learning algorithm. Using one of the most challenging binary classification tasks in high energy physics $-$ quark versus gluon tagging $-$ we show that weakly supervised classification can match the performance of fully supervised algorithms. Furthermore, by design, the new algorithm is insensitive to any mis-modeling of discriminating features in the data by the simulation. Weakly supervisedmore » classification is a general procedure that can be applied to a wide variety of learning problems to boost performance and robustness when detailed simulations are not reliable or not available.« less

Weakly supervised classification in high energy physics

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

Dery, Lucio Mwinmaarong; Nachman, Benjamin; Rubbo, Francesco

As machine learning algorithms become increasingly sophisticated to exploit subtle features of the data, they often become more dependent on simulations. Here, this paper presents a new approach called weakly supervised classification in which class proportions are the only input into the machine learning algorithm. Using one of the most challenging binary classification tasks in high energy physics $-$ quark versus gluon tagging $-$ we show that weakly supervised classification can match the performance of fully supervised algorithms. Furthermore, by design, the new algorithm is insensitive to any mis-modeling of discriminating features in the data by the simulation. Weakly supervisedmore » classification is a general procedure that can be applied to a wide variety of learning problems to boost performance and robustness when detailed simulations are not reliable or not available.« less

Relative significance of heat transfer processes to quantify tradeoffs between complexity and accuracy of energy simulations with a building energy use patterns classification

NASA Astrophysics Data System (ADS)

Heidarinejad, Mohammad

This dissertation develops rapid and accurate building energy simulations based on a building classification that identifies and focuses modeling efforts on most significant heat transfer processes. The building classification identifies energy use patterns and their contributing parameters for a portfolio of buildings. The dissertation hypothesis is "Building classification can provide minimal required inputs for rapid and accurate energy simulations for a large number of buildings". The critical literature review indicated there is lack of studies to (1) Consider synoptic point of view rather than the case study approach, (2) Analyze influence of different granularities of energy use, (3) Identify key variables based on the heat transfer processes, and (4) Automate the procedure to quantify model complexity with accuracy. Therefore, three dissertation objectives are designed to test out the dissertation hypothesis: (1) Develop different classes of buildings based on their energy use patterns, (2) Develop different building energy simulation approaches for the identified classes of buildings to quantify tradeoffs between model accuracy and complexity, (3) Demonstrate building simulation approaches for case studies. Penn State's and Harvard's campus buildings as well as high performance LEED NC office buildings are test beds for this study to develop different classes of buildings. The campus buildings include detailed chilled water, electricity, and steam data, enabling to classify buildings into externally-load, internally-load, or mixed-load dominated. The energy use of the internally-load buildings is primarily a function of the internal loads and their schedules. Externally-load dominated buildings tend to have an energy use pattern that is a function of building construction materials and outdoor weather conditions. However, most of the commercial medium-sized office buildings have a mixed-load pattern, meaning the HVAC system and operation schedule dictate 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-accepted methodology to quantify the model complexity without the influence of the energy modeler judgment about the model complexity. This study developed a novel method using two weighting factors, including weighting factors based on (1) computational time and (2) easiness of on-site data collection, to measure complexity of the energy models. Therefore, this dissertation enables measurement of both model complexity and accuracy as well as assessment of the inherent tradeoffs between energy simulation model complexity and accuracy. The results of this methodology suggest for most of the internal load contributors such as operation schedules the on-site data collection adds more complexity to the model compared to the computational time. Overall, this study provided specific data on tradeoffs between accuracy and model complexity that points to critical inputs for different building classes, rather than an increase in the volume and detail of model inputs as the current research and consulting practice indicates. (Abstract shortened by UMI.).

Experimental measurements and theoretical model of the cryogenic performance of bialkali photocathode and characterization with Monte Carlo simulation

DOE PAGES

Xie, Huamu; Ben-Zvi, Ilan; Rao, Triveni; ...

2016-10-19

High-average-current, high-brightness electron sources have important applications, such as in high-repetition-rate free-electron lasers, or in the electron cooling of hadrons. Bialkali photocathodes are promising high-quantum-efficiency (QE) cathode materials, while superconducting rf (SRF) electron guns offer continuous-mode operation at high acceleration, as is needed for high-brightness electron sources. Thus, we must have a comprehensive understanding of the performance of bialkali photocathode at cryogenic temperatures when they are to be used in SRF guns. To remove the heat produced by the radio-frequency field in these guns, the cathode should be cooled to cryogenic temperatures.We recorded an 80% reduction of the QE uponmore » cooling the K 2CsSb cathode from room temperature down to the temperature of liquid nitrogen in Brookhaven National Laboratory (BNL)’s 704 MHz SRF gun.We conducted several experiments to identify the underlying mechanism in this reduction. The change in the spectral response of the bialkali photocathode, when cooled from room temperature (300 K) to 166 K, suggests that a change in the ionization energy (defined as the energy gap from the top of the valence band to vacuum level) is the main reason for this reduction.We developed an analytical model of the process, based on Spicer’s three-step model. The change in ionization energy, with falling temperature, gives a simplified description of the QE’s temperature dependence.We also developed a 2D Monte Carlo code to simulate photoemission that accounts for the wavelength-dependent photon absorption in the first step, the scattering and diffusion in the second step, and the momentum conservation in the emission step. From this simulation, we established a correlation between ionization energy and reduction in the QE. The simulation yielded results comparable to those from the analytical model. The simulation offers us additional capabilities such as calculation of the intrinsic emittance, the temporal response, and the thickness dependence of the QE for the K 2CsSb photocathode.« less

Experimental measurements and theoretical model of the cryogenic performance of bialkali photocathode and characterization with Monte Carlo simulation

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

Xie, Huamu; Ben-Zvi, Ilan; Rao, Triveni

High-average-current, high-brightness electron sources have important applications, such as in high-repetition-rate free-electron lasers, or in the electron cooling of hadrons. Bialkali photocathodes are promising high-quantum-efficiency (QE) cathode materials, while superconducting rf (SRF) electron guns offer continuous-mode operation at high acceleration, as is needed for high-brightness electron sources. Thus, we must have a comprehensive understanding of the performance of bialkali photocathode at cryogenic temperatures when they are to be used in SRF guns. To remove the heat produced by the radio-frequency field in these guns, the cathode should be cooled to cryogenic temperatures.We recorded an 80% reduction of the QE uponmore » cooling the K 2CsSb cathode from room temperature down to the temperature of liquid nitrogen in Brookhaven National Laboratory (BNL)’s 704 MHz SRF gun.We conducted several experiments to identify the underlying mechanism in this reduction. The change in the spectral response of the bialkali photocathode, when cooled from room temperature (300 K) to 166 K, suggests that a change in the ionization energy (defined as the energy gap from the top of the valence band to vacuum level) is the main reason for this reduction.We developed an analytical model of the process, based on Spicer’s three-step model. The change in ionization energy, with falling temperature, gives a simplified description of the QE’s temperature dependence.We also developed a 2D Monte Carlo code to simulate photoemission that accounts for the wavelength-dependent photon absorption in the first step, the scattering and diffusion in the second step, and the momentum conservation in the emission step. From this simulation, we established a correlation between ionization energy and reduction in the QE. The simulation yielded results comparable to those from the analytical model. The simulation offers us additional capabilities such as calculation of the intrinsic emittance, the temporal response, and the thickness dependence of the QE for the K 2CsSb photocathode.« less

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

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

Eastment, M.; Hendron, R.

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

Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine

DOE PAGES

Mattsson, Thomas R.; Root, Seth; Mattsson, Ann E.; ...

2014-11-11

We use Sandia's Z machine and magnetically accelerated flyer plates to shock compress liquid krypton to 850 GPa and compare with results from density-functional theory (DFT) based simulations using the AM05 functional. We also employ quantum Monte Carlo calculations to motivate the choice of AM05. We conclude that the DFT results are sensitive to the quality of the pseudopotential in terms of scattering properties at high energy/temperature. A new Kr projector augmented wave potential was constructed with improved scattering properties which resulted in excellent agreement with the experimental results to 850 GPa and temperatures above 10 eV (110 kK). Inmore » conclusion, we present comparisons of our data from the Z experiments and DFT calculations to current equation of state models of krypton to determine the best model for high energy-density applications.« less

Three- and two-dimensional simulations of counter-propagating shear experiments at high energy densities at the National Ignition Facility

DOE PAGES

Wang, Ping; Zhou, Ye; MacLaren, Stephan A.; ...

2015-11-06

Three- and two-dimensional numerical studies have been carried out to simulate recent counter-propagating shear flow experiments on the National Ignition Facility. A multi-physics three-dimensional, time-dependent radiation hydrodynamics simulation code is used. Using a Reynolds Averaging Navier-Stokes model, we show that the evolution of the mixing layer width obtained from the simulations agrees well with that measured from the experiments. A sensitivity study is conducted to illustrate a 3D geometrical effect that could confuse the measurement at late times, if the energy drives from the two ends of the shock tube are asymmetric. Implications for future experiments are discussed.

Free-energy landscape of a hyperstable RNA tetraloop.

PubMed

Miner, Jacob C; Chen, Alan A; García, Angel E

2016-06-14

We report the characterization of the energy landscape and the folding/unfolding thermodynamics of a hyperstable RNA tetraloop obtained through high-performance molecular dynamics simulations at microsecond timescales. Sampling of the configurational landscape is conducted using temperature replica exchange molecular dynamics over three isochores at high, ambient, and negative pressures to determine the thermodynamic stability and the free-energy landscape of the tetraloop. The simulations reveal reversible folding/unfolding transitions of the tetraloop into the canonical A-RNA conformation and the presence of two alternative configurations, including a left-handed Z-RNA conformation and a compact purine Triplet. Increasing hydrostatic pressure shows a stabilizing effect on the A-RNA conformation and a destabilization of the left-handed Z-RNA. Our results provide a comprehensive description of the folded free-energy landscape of a hyperstable RNA tetraloop and highlight the significant advances of all-atom molecular dynamics in describing the unbiased folding of a simple RNA secondary structure motif.

Energy Approach-Based Simulation of Structural Materials High-Cycle Fatigue

NASA Astrophysics Data System (ADS)

Balayev, A. F.; Korolev, A. V.; Kochetkov, A. V.; Sklyarova, A. I.; Zakharov, O. V.

2016-02-01

The paper describes the mechanism of micro-cracks development in solid structural materials based on the theory of brittle fracture. A probability function of material cracks energy distribution is obtained using a probabilistic approach. The paper states energy conditions for cracks growth at material high-cycle loading. A formula allowing to calculate the amount of energy absorbed during the cracks growth is given. The paper proposes a high- cycle fatigue evaluation criterion allowing to determine the maximum permissible number of solid body loading cycles, at which micro-cracks start growing rapidly up to destruction.

Interpreting Space-Mission LET Requirements for SEGR in Power MOSFETs

NASA Technical Reports Server (NTRS)

Lauenstein, J. M.; Ladbury, R. L.; Batchelor, D. A.; Goldsman, N.; Kim, H. S.; Phan, A. M.

2010-01-01

A Technology Computer Aided Design (TCAD) simulation-based method is developed to evaluate whether derating of high-energy heavy-ion accelerator test data bounds the risk for single-event gate rupture (SEGR) from much higher energy on-orbit ions for a mission linear energy transfer (LET) requirement. It is shown that a typical derating factor of 0.75 applied to a single-event effect (SEE) response curve defined by high-energy accelerator SEGR test data provides reasonable on-orbit hardness assurance, although in a high-voltage power MOSFET, it did not bound the risk of failure.

Optimum angle-cut of collimator for dense objects in high-energy proton radiography

NASA Astrophysics Data System (ADS)

Xu, Hai-Bo; Zheng, Na

2016-02-01

The use of minus identity lenses with an angle-cut collimator can achieve high contrast images in high-energy proton radiography. This article presents the principles of choosing the angle-cut aperture of the collimator for different energies and objects. Numerical simulation using the Monte Carlo code Geant4 has been implemented to investigate the entire radiography for the French test object. The optimum angle-cut apertures of the collimators are also obtained for different energies. Supported by NSAF (11176001) and Science and Technology Developing Foundation of China Academy of Engineering Physics (2012A0202006)

Variables that influence energy partition in asymmetric reconnection

NASA Astrophysics Data System (ADS)

Wang, S.; Chen, L. J.; Bessho, N.; Hesse, M.; Yamada, M.; Yoo, J.

2017-12-01

The energy conversion in the diffusion region during asymmetric reconnection is studied using particle-in-cell (PIC) simulations and measurements from the Magnetospheric Multiscale (MMS) spacecraft. The simulation analysis shows that the energy partition is highly region-dependent and varies with the guide field strength. Without a guide field, within the central electron diffusion region, the input magnetic energy is mostly converted to the electron thermal energies; half of the magnetic energy input to the region extending from the X-line to a few ion inertial lengths downstream where the ion outflow peaks is converted to the plasma energy gain, with approximately equal partition between ions and electrons, similar to the laboratory results from the Magnetic Reconnection Experiment (MRX); over the entire ion diffusion region, about half of the energy goes to ions, and 20% goes to electrons. Electrons obtain energies mainly from the reconnection electric field (Er). For the ion total energy gain in the diffusion region, about 2/3 comes from the in-plane electrostatic field Ein and 1/3 comes from Er. Adding a guide field tends to reduce the plasma energy gain through reducing the contribution from Ein, even though the reconnection rates are similar. The energy partition in the diffusion region observed by MMS is estimated and compared with the results from PIC simulations and MRX experiments.

Outcomes from the DOE Workshop on Turbulent Flow Simulation at the Exascale

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

Sprague, Michael; Boldyrev, Stanislav; Chang, Choong-Seock

This paper summarizes the outcomes from the Turbulent Flow Simulation at the Exascale: Opportunities and Challenges Workshop, which was held 4-5 August 2015, and was sponsored by the U.S. Department of Energy Office of Advanced Scientific Computing Research. The workshop objective was to define and describe the challenges and opportunities that computing at the exascale will bring to turbulent-flow simulations in applied science and technology. The need for accurate simulation of turbulent flows is evident across the U.S. Department of Energy applied-science and engineering portfolios, including combustion, plasma physics, nuclear-reactor physics, wind energy, and atmospheric science. The workshop brought togethermore » experts in turbulent-flow simulation, computational mathematics, and high-performance computing. Building upon previous ASCR workshops on exascale computing, participants defined a research agenda and path forward that will enable scientists and engineers to continually leverage, engage, and direct advances in computational systems on the path to exascale computing.« less

Monte Carlo Simulation of Massive Absorbers for Cryogenic Calorimeters

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

Brandt, D.; Asai, M.; Brink, P.L.

There is a growing interest in cryogenic calorimeters with macroscopic absorbers for applications such as dark matter direct detection and rare event search experiments. The physics of energy transport in calorimeters with absorber masses exceeding several grams is made complex by the anisotropic nature of the absorber crystals as well as the changing mean free paths as phonons decay to progressively lower energies. We present a Monte Carlo model capable of simulating anisotropic phonon transport in cryogenic crystals. We have initiated the validation process and discuss the level of agreement between our simulation and experimental results reported in the literature,more » focusing on heat pulse propagation in germanium. The simulation framework is implemented using Geant4, a toolkit originally developed for high-energy physics Monte Carlo simulations. Geant4 has also been used for nuclear and accelerator physics, and applications in medical and space sciences. We believe that our current work may open up new avenues for applications in material science and condensed matter physics.« less

Predicting absorption and dispersion in acoustics by direct simulation Monte Carlo: Quantum and classical models for molecular relaxation.

PubMed

Hanford, Amanda D; O'Connor, Patrick D; Anderson, James B; Long, Lyle N

2008-06-01

In the current study, real gas effects in the propagation of sound waves are simulated using the direct simulation Monte Carlo method for a wide range of frequencies. This particle method allows for treatment of acoustic phenomena at high Knudsen numbers, corresponding to low densities and a high ratio of the molecular mean free path to wavelength. Different methods to model the internal degrees of freedom of diatomic molecules and the exchange of translational, rotational and vibrational energies in collisions are employed in the current simulations of a diatomic gas. One of these methods is the fully classical rigid-rotor/harmonic-oscillator model for rotation and vibration. A second method takes into account the discrete quantum energy levels for vibration with the closely spaced rotational levels classically treated. This method gives a more realistic representation of the internal structure of diatomic and polyatomic molecules. Applications of these methods are investigated in diatomic nitrogen gas in order to study the propagation of sound and its attenuation and dispersion along with their dependence on temperature. With the direct simulation method, significant deviations from continuum predictions are also observed for high Knudsen number flows.

Monte Carlo simulation of the back-diffusion of electrons in nitrogen

NASA Astrophysics Data System (ADS)

Radmilović-Radjenović, M.; Nina, A.; Nikitović, Ž.

2009-01-01

In this paper, the process of back-diffusion in nitrogen is studied by means of Monte Carlo simulations. In particular we analyze the influence of different aspects of back-diffusion in order to simplify the models of plasma displays, low pressure gas breakdown and detectors of high energy particles. The obtained simulation results show that the escape coefficient depends strongly on the reflection coefficient and the initial energy of electrons. It was also found that the back-diffusion range and number of collisions before returning to the cathode in nitrogen are smaller than those in argon for similar conditions.

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

NASA Astrophysics Data System (ADS)

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

2008-02-01

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

[Development of a digital chest phantom for studies on energy subtraction techniques].

PubMed

Hayashi, Norio; Taniguchi, Anna; Noto, Kimiya; Shimosegawa, Masayuki; Ogura, Toshihiro; Doi, Kunio

2014-03-01

Digital chest phantoms continue to play a significant role in optimizing imaging parameters for chest X-ray examinations. The purpose of this study was to develop a digital chest phantom for studies on energy subtraction techniques under ideal conditions without image noise. Computed tomography (CT) images from the LIDC (Lung Image Database Consortium) were employed to develop a digital chest phantom. The method consisted of the following four steps: 1) segmentation of the lung and bone regions on CT images; 2) creation of simulated nodules; 3) transformation to attenuation coefficient maps from the segmented images; and 4) projection from attenuation coefficient maps. To evaluate the usefulness of digital chest phantoms, we determined the contrast of the simulated nodules in projection images of the digital chest phantom using high and low X-ray energies, soft tissue images obtained by energy subtraction, and "gold standard" images of the soft tissues. Using our method, the lung and bone regions were segmented on the original CT images. The contrast of simulated nodules in soft tissue images obtained by energy subtraction closely matched that obtained using the gold standard images. We thus conclude that it is possible to carry out simulation studies based on energy subtraction techniques using the created digital chest phantoms. Our method is potentially useful for performing simulation studies for optimizing the imaging parameters in chest X-ray examinations.

Obtaining high-energy responses of nonlinear piezoelectric energy harvester by voltage impulse perturbations

NASA Astrophysics Data System (ADS)

Lan, Chunbo; Tang, Lihua; Qin, Weiyang

2017-07-01

Nonlinear energy harvesters have attracted wide research attentions to achieve broadband performances in recent years. Nonlinear structures have multiple solutions in certain frequency region that contains high-energy and low-energy orbits. It is effectively the frequency region of capturing a high-energy orbit that determines the broadband performance. Thus, maintaining large-amplitude high-energy-orbit oscillations is highly desired. In this paper, a voltage impulse perturbation approach based on negative resistance is applied to trigger high-energy-orbit responses of piezoelectric nonlinear energy harvesters. First, the mechanism of the voltage impulse perturbation and the implementation of the synthetic negative resistance circuit are discussed in detail. Subsequently, numerical simulation and experiment are conducted and the results demonstrate that the high-energy-orbit oscillations can be triggered by the voltage impulse perturbation method for both monostable and bistable configurations given various scenarios. It is revealed that the perturbation levels required to trigger and maintain high-energy-orbit oscillations are different for various excitation frequencies in the region where multiple solutions exist. The higher gain in voltage output when high-energy-orbit oscillations are captured is accompanied with the demand of a higher voltage impulse perturbation level.

Simulation and experimental measurement of radon activity using a multichannel silicon-based radiation detector.

PubMed

Ozdemir, F B; Selcuk, A B; Ozkorucuklu, S; Alpat, A B; Ozdemir, T; Ӧzek, N

2018-05-01

In this study, high-precision radiation detector (HIPRAD), a new-generation semiconductor microstrip detector, was used for detecting radon (Rn-222) activity. The aim of this study was to detect radon (Rn-222) activity experimentally by measuring the energy of particles in this detector. Count-ADC channel, eta-charge, and dose-response values were experimentally obtained using HIPRAD. The radon simulation in the radiation detector was theoretically performed using the Geant4 software package. The obtained radioactive decay, energy generation, energy values, and efficiency values of the simulation were plotted using the root program. The new-generation radiation detector proved to have 95% reliability according to the obtained dose-response graphs. The experimental and simulation results were found to be compatible with each other and with the radon decays and literature studies. Copyright © 2018 Elsevier Ltd. All rights reserved.

The new program OPAL for molecular dynamics simulations and energy refinements of biological macromolecules.

PubMed

Luginbühl, P; Güntert, P; Billeter, M; Wüthrich, K

1996-09-01

A new program for molecular dynamics (MD) simulation and energy refinement of biological macromolecules, OPAL, is introduced. Combined with the supporting program TRAJEC for the analysis of MD trajectories, OPAL affords high efficiency and flexibility for work with different force fields, and offers a user-friendly interface and extensive trajectory analysis capabilities. Salient features are computational speeds of up to 1.5 GFlops on vector supercomputers such as the NEC SX-3, ellipsoidal boundaries to reduce the system size for studies in explicit solvents, and natural treatment of the hydrostatic pressure. Practical applications of OPAL are illustrated with MD simulations of pure water, energy minimization of the NMR structure of the mixed disulfide of a mutant E. coli glutaredoxin with glutathione in different solvent models, and MD simulations of a small protein, pheromone Er-2, using either instantaneous or time-averaged NMR restraints, or no restraints.

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

Pähtz, Thomas, E-mail: 0012136@zju.edu.cn; State Key Laboratory of Satellite Ocean Environment Dynamics, Second Institute of Oceanography, 310012 Hangzhou; Durán, Orencio

Here, we compare two extreme regimes of non-suspended fluid-mediated particle transport, transport in light and heavy fluids (“saltation” and “bedload,” respectively), regarding their particle fluctuation energy balance. From direct numerical simulations, we surprisingly find that the ratio between collisional and fluid drag dissipation of fluctuation energy is significantly larger in saltation than in bedload, even though the contribution of interparticle collisions to transport of momentum and energy is much smaller in saltation due to the low concentration of particles in the transport layer. We conclude that the much higher frequency of high-energy particle-bed impacts (“splash”) in saltation is the causemore » for this counter-intuitive behavior. Moreover, from a comparison of these simulations to particle tracking velocimetry measurements which we performed in a wind tunnel under steady transport of fine and coarse sand, we find that turbulent fluctuations of the flow produce particle fluctuation energy at an unexpectedly high rate in saltation even under conditions for which the effects of turbulence are usually believed to be small.« less

Sensitivity of the Cherenkov Telescope Array to the Detection of Intergalactic Magnetic Fields

NASA Astrophysics Data System (ADS)

Meyer, Manuel; Conrad, Jan; Dickinson, Hugh

2016-08-01

Very high energy (VHE; energy E ≳ 100 GeV) γ-rays originating from extragalactic sources undergo pair production with low-energy photons of background radiation fields. These pairs can inverse-Compton-scatter background photons, initiating an electromagnetic cascade. The spatial and temporal structure of this secondary γ-ray signal is altered as the {e}+{e}- pairs are deflected in an intergalactic magnetic field (IGMF). We investigate how VHE observations with the future Cherenkov Telescope Array, with its high angular resolution and broad energy range, can potentially probe the IGMF. We identify promising sources and simulate γ-ray spectra over a wide range of values of the IGMF strength and coherence length using the publicly available ELMAG Monte Carlo code. Combining simulated observations in a joint likelihood approach, we find that current limits on the IGMF can be significantly improved. The projected sensitivity depends strongly on the time a source has been γ-ray active and on the emitted maximum γ-ray energy.

Configurations and Dynamics of Semi-Flexible Polymers in Good and Poor Solvents

NASA Astrophysics Data System (ADS)

Larson, Ronald

We develop coarse-graining procedures for determining the conformational and dynamic behavior of semi-flexible chains with and without flow using Brownian dynamics (BD) simulations that are insensitive to the degree of coarse-graining. In the absence of flow, in a poor solvent, we find three main collapsed states: torus, bundle, and globule over a range of dimensionless ratios of the three energy parameters, namely solvent-polymer surface energy, energy of polymer folds, and polymer bending energy or persistence length. A theoretical phase diagram, confirmed by BD simulations, captures the general phase behavior of a single long chain (>10 Kuhn lengths) at moderately high (order unity) dimensionless temperature, which is the ratio of thermal energy to the attractive interaction between neighboring monomers. We also find converged results for polymer conformations in shear or extensional flow in solvents of various qualities and determine scaling laws for chain dimensions for low, moderate, and high Weissenberg numbers Wi. We also derive scaling laws to describe chains dimensions and tumbling rates in these regimes.

Beam Induced Hydrodynamic Tunneling in the Future Circular Collider Components

NASA Astrophysics Data System (ADS)

Tahir, N. A.; Burkart, F.; Schmidt, R.; Shutov, A.; Wollmann, D.; Piriz, A. R.

2016-08-01

A future circular collider (FCC) has been proposed as a post-Large Hadron Collider accelerator, to explore particle physics in unprecedented energy ranges. The FCC is a circular collider in a tunnel with a circumference of 80-100 km. The FCC study puts an emphasis on proton-proton high-energy and electron-positron high-intensity frontier machines. A proton-electron interaction scenario is also examined. According to the nominal FCC parameters, each of the 50 TeV proton beams will carry an amount of 8.5 GJ energy that is equivalent to the kinetic energy of an Airbus A380 (560 t) at a typical speed of 850 km /h . Safety of operation with such extremely energetic beams is an important issue, as off-nominal beam loss can cause serious damage to the accelerator and detector components with a severe impact on the accelerator environment. In order to estimate the consequences of an accident with the full beam accidently deflected into equipment, we have carried out numerical simulations of interaction of a FCC beam with a solid copper target using an energy-deposition code (fluka) and a 2D hydrodynamic code (big2) iteratively. These simulations show that, although the penetration length of a single FCC proton and its shower in solid copper is about 1.5 m, the full FCC beam will penetrate up to about 350 m into the target because of the "hydrodynamic tunneling." These simulations also show that a significant part of the target is converted into high-energy-density matter. We also discuss this interesting aspect of this study.

Black hole feedback in a multiphase interstellar medium

NASA Astrophysics Data System (ADS)

Bourne, Martin A.; Nayakshin, Sergei; Hobbs, Alexander

2014-07-01

Ultrafast outflows (UFOs) from supermassive black holes (SMBHs) are thought to regulate the growth of SMBHs and host galaxies, resulting in a number of observational correlations. We present high-resolution numerical simulations of the impact of a thermalized UFO on the ambient gas in the inner part of the host galaxy. Our results depend strongly on whether the gas is homogeneous or clumpy. In the former case all of the ambient gas is driven outward rapidly as expected based on commonly used energy budget arguments, while in the latter the flows of mass and energy de-couple. Carrying most of the energy, the shocked UFO escapes from the bulge via paths of least resistance, taking with it only the low-density phase of the host. Most of the mass is however in the high-density phase, and is affected by the UFO much less strongly, and may even continue to flow inwards. We suggest that the UFO energy leakage through the pores in the multiphase interstellar medium (ISM) may explain why observed SMBHs are so massive despite their overwhelmingly large energy production rates. The multiphase ISM effects reported here are probably under-resolved in cosmological simulations but may be included in prescriptions for active galactic nuclei feedback in future simulations and in semi-analytical models.

Small Horizontal Axis Wind Turbine under High Speed Operation: Study of Power Evaluation

NASA Astrophysics Data System (ADS)

Moh. M. Saad, Magedi; Mohd, Sofian Bin; Zulkafli, Mohd Fadhli Bin; Abdullah, Aslam Bin; Rahim, Mohammad Zulafif Bin; Subari, Zulkhairi Bin; Rosly, Nurhayati Binti

2017-10-01

Mechanical energy is produced through the rotation of wind turbine blades by air that convert the mechanical energy into electrical energy. Wind turbines are usually designed to be use for particular applications and design characteristics may vary depending on the area of use. The variety of applications is reflected on the size of turbines and their infrastructures, however, performance enhancement of wind turbine may start by analyzing the small horizontal axis wind turbine (SHAWT) under high wind speed operation. This paper analyzes the implementations of SHAWT turbines and investigates their performance in both simulation and real life. Depending on the real structure of the rotor geometry and aerodynamic test, the power performance of the SHAWT was simulated using ANSYS-FLUENT software at different wind speed up to 33.33 m/s (120km/h) in order to numerically investigate the actual turbine operation. Dynamic mesh and user define function (UDF) was used for revolving the rotor turbine via wind. Simulation results were further validated by experimental data and hence good matching was yielded. And for reducing the energy producing cost, car alternator was formed to be used as a small horizontal wind turbine. As a result, alternator-based turbine system was found to be a low-cost solution for exploitation of wind energy.

New insights into mechanistic photoisomerization of ethylene-bridged azobenzene from ab initio multiple spawning simulation.

PubMed

Liu, Lihong; Wang, Yating; Fang, Qiu

2017-02-14

Ethylene-bridged azobenzene (br-AB) has aroused broad interests due to its unique photoswitching properties. Numerous dynamical simulations have been performed for the br-AB photoisomerization, which focused mainly on the conformational effect and the funnel role of minimum-energy conical intersection (MECI) on the mechanism. In the present work, we use the "full quantum" ab initio multiple spawning method to simulate the br-AB photoisomerization, which provides new insights into the mechanism. Upon irradiation of br-AB to the first excited singlet state (S 1 ), most of the excess energies are trapped in the azo-moiety. Since the intramolecular vibrational energy redistribution is slower than the S 1 relaxation processes, the nonadiabatic transition from S 1 to the ground state (S 0 ) occurs in the vicinity of high-energy crossing seam and even the largest probabilities of the S 1 → S 0 transition are not distributed in the MECI regions. Once decaying to the S 0 state through the high-energy region, the subsequent isomerization and re-formation of the initial isomer are ultrafast processes in the S 0 state. It is the nonergodic behavior of the S 1 and S 0 dynamics that is mainly responsible for the unique photoswitching properties of the ethylene-bridged azobenzene, which will be discussed in detail.

Narrow bandwidth Laser-Plasma Accelerator driven Thomson photon source development

NASA Astrophysics Data System (ADS)

Geddes, C. G. R.; Tsai, H.-E.; Otero, G.; Liu, X.; van Tilborg, J.; Toth, Cs.; Vay, J.-L.; Lehe, R.; Schroeder, C. B.; Esarey, E.; Friedman, A.; Grote, D. P.; Leemans, W. P.

2017-10-01

Compact, high-quality photon sources at MeV energies can be provided by Thomson scattering of a laser from the electron beam of a Laser-Plasma Accelerator (LPA). Recent experiments and simulations demonstrate controllable LPAs in the energy range appropriate to MeV sources. Simulations indicate that high flux with narrow energy spread can be achieved via control of the scattering laser pulse shape and laser guiding, and that undesired background bremsstrahlung can be mitigated by plasma based deceleration of the electron beam after photon production. Construction of experiments and laser capabilities to combine these elements will be presented, along with initial operations, towards a compact photon source system. Work supported by US DOE NNSA DNN R&D and by Sc. HEP under contract DE-AC02-05CH11231.

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

NASA Astrophysics Data System (ADS)

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.

WEC3: Wave Energy Converter Code Comparison Project: Preprint

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

Combourieu, Adrien; Lawson, Michael; Babarit, Aurelien

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

Contribution from individual nearby sources to the spectrum of high-energy cosmic-ray electrons

NASA Astrophysics Data System (ADS)

Sedrati, R.; Attallah, R.

2014-04-01

In the last few years, very important data on high-energy cosmic-ray electrons and positrons from high-precision space-born and ground-based experiments have attracted a great deal of interest. These particles represent a unique probe for studying local comic-ray accelerators because they lose energy very rapidly. These energy losses reduce the lifetime so drastically that high-energy cosmic-ray electrons can attain the Earth only from rather local astrophysical sources. This work aims at calculating, by means of Monte Carlo simulation, the contribution from some known nearby astrophysical sources to the cosmic-ray electron/positron spectra at high energy (≥ 10 GeV). The background to the electron energy spectrum from distant sources is determined with the help of the GALPROP code. The obtained numerical results are compared with a set of experimental data.

Non-Gaussian statistics and nanosecond dynamics of electrostatic fluctuations affecting optical transitions in proteins.

PubMed

Martin, Daniel R; Matyushov, Dmitry V

2012-08-30

We show that electrostatic fluctuations of the protein-water interface are globally non-Gaussian. The electrostatic component of the optical transition energy (energy gap) in a hydrated green fluorescent protein is studied here by classical molecular dynamics simulations. The distribution of the energy gap displays a high excess in the breadth of electrostatic fluctuations over the prediction of the Gaussian statistics. The energy gap dynamics include a nanosecond component. When simulations are repeated with frozen protein motions, the statistics shifts to the expectations of linear response and the slow dynamics disappear. We therefore suggest that both the non-Gaussian statistics and the nanosecond dynamics originate largely from global, low-frequency motions of the protein coupled to the interfacial water. The non-Gaussian statistics can be experimentally verified from the temperature dependence of the first two spectral moments measured at constant-volume conditions. Simulations at different temperatures are consistent with other indicators of the non-Gaussian statistics. In particular, the high-temperature part of the energy gap variance (second spectral moment) scales linearly with temperature and extrapolates to zero at a temperature characteristic of the protein glass transition. This result, violating the classical limit of the fluctuation-dissipation theorem, leads to a non-Boltzmann statistics of the energy gap and corresponding non-Arrhenius kinetics of radiationless electronic transitions, empirically described by the Vogel-Fulcher-Tammann law.

Magnetic-Island Contraction and Particle Acceleration in Simulated Eruptive Solar Flares

NASA Technical Reports Server (NTRS)

Guidoni, S. E.; Devore, C. R.; Karpen, J. T.; Lynch, B. J.

2016-01-01

The mechanism that accelerates particles to the energies required to produce the observed high-energy impulsive emission in solar flares is not well understood. Drake et al. proposed a mechanism for accelerating electrons in contracting magnetic islands formed by kinetic reconnection in multi-layered current sheets (CSs). We apply these ideas to sunward-moving flux ropes (2.5D magnetic islands) formed during fast reconnection in a simulated eruptive flare. A simple analytic model is used to calculate the energy gain of particles orbiting the field lines of the contracting magnetic islands in our ultrahigh-resolution 2.5D numerical simulation. We find that the estimated energy gains in a single island range up to a factor of five. This is higher than that found by Drake et al. for islands in the terrestrial magnetosphere and at the heliopause, due to strong plasma compression that occurs at the flare CS. In order to increase their energy by two orders of magnitude and plausibly account for the observed high-energy flare emission, the electrons must visit multiple contracting islands. This mechanism should produce sporadic emission because island formation is intermittent. Moreover, a large number of particles could be accelerated in each magneto hydro dynamic-scale island, which may explain the inferred rates of energetic-electron production in flares. We conclude that island contraction in the flare CS is a promising candidate for electron acceleration in solar eruptions.

Calculation of Dose Deposition in 3D Voxels by Heavy Ions and Simulation of gamma-H2AX Experiments

NASA Technical Reports Server (NTRS)

Plante, I.; Ponomarev, A. L.; Wang, M.; Cucinotta, F. A.

2011-01-01

The biological response to high-LET radiation is different from low-LET radiation due to several factors, notably difference in energy deposition and formation of radiolytic species. Of particular importance in radiobiology is the formation of double-strand breaks (DSB), which can be detected by -H2AX foci experiments. These experiments has revealed important differences in the spatial distribution of DSB induced by low- and high-LET radiations [1,2]. To simulate -H2AX experiments, models based on amorphous track with radial dose are often combined with random walk chromosome models [3,4]. In this work, a new approach using the Monte-Carlo track structure code RITRACKS [5] and chromosome models have been used to simulate DSB formation. At first, RITRACKS have been used to simulate the irradiation of a cubic volume of 5 m by 1) 450 1H+ ions of 300 MeV (LET 0.3 keV/ m) and 2) by 1 56Fe26+ ion of 1 GeV/amu (LET 150 keV/ m). All energy deposition events are recorded to calculate dose in voxels of 20 m. The dose voxels are distributed randomly and scattered uniformly within the volume irradiated by low-LET radiation. Many differences are found in the spatial distribution of dose voxels for the 56Fe26+ ion. The track structure can be distinguished, and voxels with very high dose are found in the region corresponding to the track "core". These high-dose voxels are not found in the low-LET irradiation simulation and indicate clustered energy deposition, which may be responsible for complex DSB. In the second step, assuming that DSB will be found only in voxels where energy is deposited by the radiation, the intersection points between voxels with dose > 0 and simulated chromosomes were obtained. The spatial distribution of the intersection points is similar to -H2AX foci experiments. These preliminary results suggest that combining stochastic track structure and chromosome models could be a good approach to understand radiation-induced DSB and chromosome aberrations.

Monte Carlo calculation of energy deposition in ionization chambers for tritium measurements

NASA Astrophysics Data System (ADS)

Zhilin, Chen; Shuming, Peng; Dan, Meng; Yuehong, He; Heyi, Wang

2014-10-01

Energy deposition in ionization chambers for tritium measurements has been theoretically studied using Monte Carlo code MCNP 5. The influence of many factors, including carrier gas, chamber size, wall materials and gas pressure, has been evaluated in the simulations. It is found that β rays emitted by tritium deposit much more energy into chambers flowing through with argon than with deuterium in them, as much as 2.7 times higher at pressure 100 Pa. As chamber size gets smaller, energy deposition decreases sharply. For an ionization chamber of 1 mL, β rays deposit less than 1% of their energy at pressure 100 Pa and only 84% even if gas pressure is as high as 100 kPa. It also indicates that gold plated ionization chamber results in the highest deposition ratio while aluminum one leads to the lowest. In addition, simulations were validated by comparison with experimental data. Results show that simulations agree well with experimental data.

Energy Systems Integration Facility Insight Center | Energy Systems

Science.gov Websites

simulation data. Photo of researchers studying data on a 3-D power system profile depicting the interaction of renewable energy resources on the grid. Capabilities The Insight Center offers the following Integration Facility Insight Center Located adjacent to the Energy System Integration Facility's High

Superiority of Low Energy 160 KV X-Rays Compared to High Energy 6 MV X-Rays in Heavy Element Radiosensitization for Cancer Treatment

NASA Astrophysics Data System (ADS)

Lim, Sara N.; Pradhan, Anil K.; Nahar, Sultana N.; Barth, Rolf F.; Yang, Weilian; Nakkula, Robin J.; Palmer, Alycia; Turro, Claudia

2013-06-01

High energy X-rays in the MeV range are generally employed in conventional radiation therapy from linear accelerators (LINAC) to ensure sufficient penetration depths. However, lower energy X-rays in the keV range may be more effective when coupled with heavy element (high-Z or HZ) radiosensitizers. Numerical simulations of X-ray energy deposition for tumor phantoms sensitized with HZ radiosensitizers were performed using the Monte Carlo code Geant4. The results showed enhancement in energy deposition to radiosensitized phantoms relative to unsensitized phantoms for low energy X-rays in the keV range. In contrast, minimal enhancement was seen using high energy X-rays in the MeV range. Dose enhancement factors (DEFs) were computed and showed radiosensitization only in the low energy range < 200 keV, far lower than the energy of the majority of photons in the LINAC energy range. In vitro studies were carried to demonstrate the tumoricidal effects of HZ sensitized F98 rat glioma cells following irradiation with both low energy 160 kV and high energy 6 MV X-ray sources. The platinum compound, pyridine terpyridine Pt(II) nitrate, was initially used because it was 7x less toxic that an equivalent amount of carboplatin in vitro studies. This would allow us to separate the radiotoxic and the chemotoxic effects of HZ sensitizers. Results from this study showed a 10-fold dose dependent reduction in surviving fractions (SF) of radiosensitized cells treated with low energy 160 kV X-rays compared to those treated with 6 MV X-rays. This is in agreement with our simulations that show an increase in dose deposition in radiosensitized tumors for low energy X-rays. Due to unforeen in vivo toxicity, however, another in vitro study was performed using the commonly used, Pt-based chemotherapeutic drug carboplatin which confirmed earlier results. This lays the ground work for a planned in vivo study using F98 glioma bearing rats. This study demonstrates that while high energy X-rays are commonly used in cancer radiotherapy, low energy keV X-rays might be much more effective with HZ radiosensitization.

Isochoric heating and strong blast wave formation driven by fast electrons in solid-density targets

NASA Astrophysics Data System (ADS)

Santos, J. J.; Vauzour, B.; Touati, M.; Gremillet, L.; Feugeas, J.-L.; Ceccotti, T.; Bouillaud, R.; Deneuville, F.; Floquet, V.; Fourment, C.; Hadj-Bachir, M.; Hulin, S.; Morace, A.; Nicolaï, Ph; d'Oliveira, P.; Reau, F.; Samaké, A.; Tcherbakoff, O.; Tikhonchuk, V. T.; Veltcheva, M.; Batani, D.

2017-10-01

We experimentally investigate the fast (< 1 {ps}) isochoric heating of multi-layer metallic foils and subsequent high-pressure hydrodynamics induced by energetic electrons driven by high-intensity, high-contrast laser pulses. The early-time temperature profile inside the target is measured from the streaked optical pyrometry of the target rear side. This is further characterized from benchmarked simulations of the laser-target interaction and the fast electron transport. Despite a modest laser energy (< 1 {{J}}), the early-time high pressures and associated gradients launch inwards a strong compression wave developing over ≳ 10 ps into a ≈ 140 {Mbar} blast wave, according to hydrodynamic simulations, consistent with our measurements. These experimental and numerical findings pave the way to a short-pulse-laser-based platform dedicated to high-energy-density physics studies.

Regional Climate Models as a Tool for Assessing Changes in the Laurentian Great Lakes Net Basin Supply

NASA Astrophysics Data System (ADS)

Music, B.; Mailhot, E.; Nadeau, D.; Irambona, C.; Frigon, A.

2017-12-01

Over the last decades, there has been growing concern about the effects of climate change on the Great Lakes water supply. Most of the modelling studies focusing on the Laurentian Great Lakes do not allow two-way exchanges of water and energy between the atmosphere and the underlying surface, and therefore do not account for important feedback mechanisms. Moreover, energy budget constraint at the land surface is not usually taken into account. To address this issue, several recent climate change studies used high resolution Regional Climate Models (RCMs) for evaluating changes in the hydrological regime of the Great Lakes. As RCMs operate on the concept of water and energy conservation, an internal consistency of the simulated energy and water budget components is assured. In this study we explore several recently generated Regional Climate Model (RCM) simulations to investigate the Great Lakes' Net Basin Supply (NBS) in a changing climate. These include simulations of the Canadian Regional Climate Model (CRCM5) supplemented by simulations from several others RCMs participating to the North American CORDEX project (CORDEX-NA). The analysis focuses on the NBS extreme values under nonstationary conditions. The results are expected to provide useful information to the industries in the Great Lakes that all need to include accurate climate change information in their long-term strategy plans to better anticipate impacts of low and/or high water levels.

Modeling Spectral Turnovers in Interplanetary Shocks Observed by ULYSSES

NASA Astrophysics Data System (ADS)

Summerlin, E. J.; Baring, M. G.

2009-12-01

Interplanetary shocks in the heliosphere provide excellent test cases for the simulation and theory of particle acceleration at shocks thanks to the presence of in-situ measurements and a relatively well understood initial particle distribution. The Monte-Carlo test particle simulation employed in this work has been previously used to study injection and acceleration from thermal energies into the high energy power-law tail at co-rotating interaction regions (CIRs) in the heliosphere presuming a steady state planar shock (Summerlin & Baring, 2006, Baring and Summerlin, 2008). These simulated power-spectra compare favorably with in-situ measurements from the ULYSSES spacecraft below 60 keV. However, to effectively model the high energy exponential cutoff at energies above 60 keV observed in these distributions, simulations must apply spatial or temporal constraints to the acceleration process. This work studies the effects of a variety of temporal and spatial co! nstraints (including spatial constraints on the turbulent region around the shock as determined by magnetometer data, spatial constraints related to the scale size of the shock and constraints on the acceleration time based on the known limits for the shock's lifetime) on the high energy cut-off and compares simulated particle spectra to those observed by the ULYSSES HI-SCALE instrument in an effort to determine which constraint is creating the cut-off and using that constraining parameter to determine additional information about the shock that can not, normally, be determined by a single data point, such as the spatial extent of the shock or how long the shock has been propagating through the heliosphere before it encounters the spacecraft. Shocks observed by multiple spacecraft will be of particular interest as their parameters will be better constrained than shocks observed by only one spacecraft. To achieve these goals, the simulation will be modified to include the re! trodictive approach of Jones (1978) to accurately track time spent dow nstream while maintaining, to large degree, the large dynamic range and short run times that make this type of simulation so attractive. This work is inspired by examinations of acceleration cutoffs in SEP events performed by various authors (see Li et al., 2009, and references therein), and it is hoped that this work will pave the way for a multi-species analysis similar to theirs that should greatly enhance the information one can derive about shocks based on individual observations.

Relativistic MHD simulations of collision-induced magnetic dissipation in poynting-flux-dominated jets/outflows

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

Deng, Wei; Li, Hui; Zhang, Bing

We perform 3D relativistic ideal MHD simulations to study the collisions between high-σ (Poynting- ux-dominated) blobs which contain both poloidal and toroidal magnetic field components. This is meant to mimic the interactions inside a highly variable Poynting- ux-dominated jet. We discover a significant electromagnetic field (EMF) energy dissipation with an Alfvenic rate with the efficiency around 35%. Detailed analyses show that this dissipation is mostly facilitated by the collision-induced magnetic reconnection. Additional resolution and parameter studies show a robust result that the relative EMF energy dissipation efficiency is nearly independent of the numerical resolution or most physical parameters in themore » relevant parameter range. The reconnection outflows in our simulation can potentially form the multi-orientation relativistic mini-jets as needed for several analytical models. We also find a linear relationship between the σ values before and after the major EMF energy dissipation process. In conclusion, our results give support to the proposed astrophysical models that invoke signi cant magnetic energy dissipation in Poynting- ux-dominated jets, such as the internal collision-induced magnetic reconnection and turbulence (ICMART) model for GRBs, and reconnection triggered mini-jets model for AGNs.« less

Efficient sampling over rough energy landscapes with high barriers: A combination of metadynamics with integrated tempering sampling.

PubMed

Yang, Y Isaac; Zhang, Jun; Che, Xing; Yang, Lijiang; Gao, Yi Qin

2016-03-07

In order to efficiently overcome high free energy barriers embedded in a complex energy landscape and calculate overall thermodynamics properties using molecular dynamics simulations, we developed and implemented a sampling strategy by combining the metadynamics with (selective) integrated tempering sampling (ITS/SITS) method. The dominant local minima on the potential energy surface (PES) are partially exalted by accumulating history-dependent potentials as in metadynamics, and the sampling over the entire PES is further enhanced by ITS/SITS. With this hybrid method, the simulated system can be rapidly driven across the dominant barrier along selected collective coordinates. Then, ITS/SITS ensures a fast convergence of the sampling over the entire PES and an efficient calculation of the overall thermodynamic properties of the simulation system. To test the accuracy and efficiency of this method, we first benchmarked this method in the calculation of ϕ - ψ distribution of alanine dipeptide in explicit solvent. We further applied it to examine the design of template molecules for aromatic meta-C-H activation in solutions and investigate solution conformations of the nonapeptide Bradykinin involving slow cis-trans isomerizations of three proline residues.

Efficient sampling over rough energy landscapes with high barriers: A combination of metadynamics with integrated tempering sampling

NASA Astrophysics Data System (ADS)

Yang, Y. Isaac; Zhang, Jun; Che, Xing; Yang, Lijiang; Gao, Yi Qin

2016-03-01

In order to efficiently overcome high free energy barriers embedded in a complex energy landscape and calculate overall thermodynamics properties using molecular dynamics simulations, we developed and implemented a sampling strategy by combining the metadynamics with (selective) integrated tempering sampling (ITS/SITS) method. The dominant local minima on the potential energy surface (PES) are partially exalted by accumulating history-dependent potentials as in metadynamics, and the sampling over the entire PES is further enhanced by ITS/SITS. With this hybrid method, the simulated system can be rapidly driven across the dominant barrier along selected collective coordinates. Then, ITS/SITS ensures a fast convergence of the sampling over the entire PES and an efficient calculation of the overall thermodynamic properties of the simulation system. To test the accuracy and efficiency of this method, we first benchmarked this method in the calculation of ϕ - ψ distribution of alanine dipeptide in explicit solvent. We further applied it to examine the design of template molecules for aromatic meta-C—H activation in solutions and investigate solution conformations of the nonapeptide Bradykinin involving slow cis-trans isomerizations of three proline residues.

Relativistic MHD simulations of collision-induced magnetic dissipation in poynting-flux-dominated jets/outflows

DOE PAGES

Deng, Wei; Li, Hui; Zhang, Bing; ...

2015-05-29

We perform 3D relativistic ideal MHD simulations to study the collisions between high-σ (Poynting- ux-dominated) blobs which contain both poloidal and toroidal magnetic field components. This is meant to mimic the interactions inside a highly variable Poynting- ux-dominated jet. We discover a significant electromagnetic field (EMF) energy dissipation with an Alfvenic rate with the efficiency around 35%. Detailed analyses show that this dissipation is mostly facilitated by the collision-induced magnetic reconnection. Additional resolution and parameter studies show a robust result that the relative EMF energy dissipation efficiency is nearly independent of the numerical resolution or most physical parameters in themore » relevant parameter range. The reconnection outflows in our simulation can potentially form the multi-orientation relativistic mini-jets as needed for several analytical models. We also find a linear relationship between the σ values before and after the major EMF energy dissipation process. In conclusion, our results give support to the proposed astrophysical models that invoke signi cant magnetic energy dissipation in Poynting- ux-dominated jets, such as the internal collision-induced magnetic reconnection and turbulence (ICMART) model for GRBs, and reconnection triggered mini-jets model for AGNs.« less

Efficient sampling over rough energy landscapes with high barriers: A combination of metadynamics with integrated tempering sampling

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

Yang, Y. Isaac; Zhang, Jun; Che, Xing

2016-03-07

In order to efficiently overcome high free energy barriers embedded in a complex energy landscape and calculate overall thermodynamics properties using molecular dynamics simulations, we developed and implemented a sampling strategy by combining the metadynamics with (selective) integrated tempering sampling (ITS/SITS) method. The dominant local minima on the potential energy surface (PES) are partially exalted by accumulating history-dependent potentials as in metadynamics, and the sampling over the entire PES is further enhanced by ITS/SITS. With this hybrid method, the simulated system can be rapidly driven across the dominant barrier along selected collective coordinates. Then, ITS/SITS ensures a fast convergence ofmore » the sampling over the entire PES and an efficient calculation of the overall thermodynamic properties of the simulation system. To test the accuracy and efficiency of this method, we first benchmarked this method in the calculation of ϕ − ψ distribution of alanine dipeptide in explicit solvent. We further applied it to examine the design of template molecules for aromatic meta-C—H activation in solutions and investigate solution conformations of the nonapeptide Bradykinin involving slow cis-trans isomerizations of three proline residues.« less

Contact angle and surface free energy of experimental resin-based dental restorative materials after chewing simulation.

PubMed

Rüttermann, Stefan; Beikler, Thomas; Janda, Ralf

2014-06-01

To investigate contact angle and surface free energy of experimental dental resin composites containing novel delivery systems of polymeric hollow beads and low-surface tension agents after chewing simulation test. A delivery system of novel polymeric hollow beads differently loaded with two low-surface tension agents was used in different amounts to modify commonly formulated experimental dental resin composites. The non-modified resin was used as standard. Surface roughness Ra, contact angle Θ, total surface free energy γS, its apolar γS(LW), polar γS(AB), Lewis acid γS(+) and base γS(-) terms were determined and the results prior to and after chewing simulation test were compared. Significance was p<0.05. After chewing simulation Ra increased, Θ decreased, Ra increased for two test materials and γS decreased or remained constant for the standard or the test materials after chewing simulation. Ra of one test material was higher than of the standard, Θ and γS of the test materials remained lower than of the standard and, indicating their highly hydrophobic character (Θ≈60-75°, γS≈30mJm(-2)). γS(LW), and γS(-) of the test materials were lower than of the standard. Some of the test materials had lower γS(AB) and γS(+) than of the standard. Delivery systems based on novel polymeric hollow beads highly loaded with low-surface tension agents were found to significantly increase contact angle and thus to reduce surface free energy of experimental dental resin composites prior to and after chewing simulation test. Copyright © 2014 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

Simulations and measurements of beam loss patterns at the CERN Large Hadron Collider

NASA Astrophysics Data System (ADS)

Bruce, R.; Assmann, R. W.; Boccone, V.; Bracco, C.; Brugger, M.; Cauchi, M.; Cerutti, F.; Deboy, D.; Ferrari, A.; Lari, L.; Marsili, A.; Mereghetti, A.; Mirarchi, D.; Quaranta, E.; Redaelli, S.; Robert-Demolaize, G.; Rossi, A.; Salvachua, B.; Skordis, E.; Tambasco, C.; Valentino, G.; Weiler, T.; Vlachoudis, V.; Wollmann, D.

2014-08-01

The CERN Large Hadron Collider (LHC) is designed to collide proton beams of unprecedented energy, in order to extend the frontiers of high-energy particle physics. During the first very successful running period in 2010-2013, the LHC was routinely storing protons at 3.5-4 TeV with a total beam energy of up to 146 MJ, and even higher stored energies are foreseen in the future. This puts extraordinary demands on the control of beam losses. An uncontrolled loss of even a tiny fraction of the beam could cause a superconducting magnet to undergo a transition into a normal-conducting state, or in the worst case cause material damage. Hence a multistage collimation system has been installed in order to safely intercept high-amplitude beam protons before they are lost elsewhere. To guarantee adequate protection from the collimators, a detailed theoretical understanding is needed. This article presents results of numerical simulations of the distribution of beam losses around the LHC that have leaked out of the collimation system. The studies include tracking of protons through the fields of more than 5000 magnets in the 27 km LHC ring over hundreds of revolutions, and Monte Carlo simulations of particle-matter interactions both in collimators and machine elements being hit by escaping particles. The simulation results agree typically within a factor 2 with measurements of beam loss distributions from the previous LHC run. Considering the complex simulation, which must account for a very large number of unknown imperfections, and in view of the total losses around the ring spanning over 7 orders of magnitude, we consider this an excellent agreement. Our results give confidence in the simulation tools, which are used also for the design of future accelerators.

Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.

PubMed

Shen, Lin; Wu, Jingheng; Yang, Weitao

2016-10-11

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

Potential sites for tidal power in New Jersey.

DOT National Transportation Integrated Search

2014-04-01

High-resolution simulation is made to model tidal energy along the coastlines of New Jersey (NJ) and its neighbor states with an : unprecedentedly fine grid. On the basis of the simulation, a thorough search is made for sites for tidal power generati...

Climate Modeling: Ocean Cavities below Ice Shelves

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

Petersen, Mark Roger

The Accelerated Climate Model for Energy (ACME), a new initiative by the U.S. Department of Energy, includes unstructured-mesh ocean, land-ice, and sea-ice components using the Model for Prediction Across Scales (MPAS) framework. The ability to run coupled high-resolution global simulations efficiently on large, high-performance computers is a priority for ACME. Sub-ice shelf ocean cavities are a significant new capability in ACME, and will be used to better understand how changing ocean temperature and currents influence glacial melting and retreat. These simulations take advantage of the horizontal variable-resolution mesh and adaptive vertical coordinate in MPAS-Ocean, in order to place high resolutionmore » below ice shelves and near grounding lines.« less

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

PubMed

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.

Development of a group contribution method for estimating free energy of peptides in a dodecane-water system via molecular dynamic simulations.

PubMed

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%.

Dynamics of Energy Transfer and Soft-Landing in Collisions of Protonated Dialanine with Perfluorinated Self-Assembled Monolayer Surfaces

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

Pratihar, Subha; Kohale, Swapnil C.; Bhakta, Dhruv G.

2014-11-21

Chemical dynamics simulations are reported which provide atomistic details of collisions of protonated dialanine, ala2-H+, with a perfluorinateted octanethiolate self-assembled monolayer (F-SAM ) surface. The simulations are performed at collisions energy Ei of 5.0, 13.5, 22.5, 30.00, and 70 eV, and incident angles 0o 0 (normal) and grazing 45o. Excellent agreement with experiment (J. Am. Chem. Soc. 2000, 122, 9703-9714) is found for both the average fraction and distribution of the collision energy transferred to the ala2-H+ internal degrees of freedom. The dominant pathway for this energy transfer is to ala2-H+ vibration, but for Ei = 5.0 eV ~20% ofmore » the energy transfer is to ala2-H+ rotation. Energy transfer to ala2-H+ rotation decreases with increase in Ei and becomes negligible at high Ei. Three types of collisions are observed in the simulations: i.e. those for which ala2-H+ (1) directly scatters off the F-SAM surface; (2) sticks/physisorbs on//in the surface, but desorbs within the 10 ps numerical integration of the simulations; and (3) remains trapped (i.e. soft-landed) on/in the surface when the simulations are terminated. Penetration of the F-SAM by ala2-H+ is important for the latter two types of events. The trapped trajectories are expected to have relatively long residence times on the surface, since a previous molecular dynamics simulation (J. Phys. Chem. B 2014, 118, 5577-5588) shows that thermally accommodated ala2-H+ ions have an binding energy with the F-SAM surface of at least ~15 kcal/mol.« less

Distributed energy-balance modeling of snow-cover evolution and melt in rugged terrain: Tobacco Root Mountains, Montana, USA

USGS Publications Warehouse

Letsinger, S.L.; Olyphant, G.A.

2007-01-01

A distributed energy-balance model was developed for simulating snowpack evolution and melt in rugged terrain. The model, which was applied to a 43-km2 watershed in the Tobacco Root Mountains, Montana, USA, used measured ambient data from nearby weather stations to drive energy-balance calculations and to constrain the model of Liston and Sturm [Liston, G.E., Sturm, M., 1998. A snow-transport model for complex terrain. Journal of Glaciology 44 (148), 498-516] for calculating the initial snowpack thickness. Simulated initial snow-water equivalent ranged between 1 cm and 385 cm w.e. (water equivalent) with high values concentrated on east-facing slopes below tall summits. An interpreted satellite image of the snowcover distribution on May 6, 1998, closely matched the simulated distribution with the greatest discrepancy occurring in the floor of the main trunk valley. Model simulations indicated that snowmelt commenced early in the melt season, but rapid meltout of snow cover did not occur until after the average energy balance of the entire watershed became positive about 45 days into the melt season. Meltout was fastest in the lower part of the watershed where warmer temperatures and tree cover enhanced the energy income of the underlying snow. An interpreted satellite image of the snowcover distribution on July 9, 1998 compared favorably with the simulated distribution, and melt curves for modeled canopy-covered cells mimicked the trends measured at nearby snow pillow stations. By the end of the simulation period (August 3), 28% of the watershed remained snow covered, most of which was concentrated in the highest parts of the watershed where initially thick accumulations had been shaded by surrounding summits. The results of this study provide further demonstration of the critical role that topography plays in the timing and magnitude of snowmelt from high mountain watersheds. ?? 2006 Elsevier B.V. All rights reserved.

Rapid and semi-analytical design and simulation of a toroidal magnet made with YBCO and MgB 2 superconductors

DOE PAGES

Dimitrov, I. K.; Zhang, X.; Solovyov, V. F.; ...

2015-07-07

Recent advances in second-generation (YBCO) high-temperature superconducting wire could potentially enable the design of super high performance energy storage devices that combine the high energy density of chemical storage with the high power of superconducting magnetic storage. However, the high aspect ratio and the considerable filament size of these wires require the concomitant development of dedicated optimization methods that account for the critical current density in type-II superconductors. In this study, we report on the novel application and results of a CPU-efficient semianalytical computer code based on the Radia 3-D magnetostatics software package. Our algorithm is used to simulate andmore » optimize the energy density of a superconducting magnetic energy storage device model, based on design constraints, such as overall size and number of coils. The rapid performance of the code is pivoted on analytical calculations of the magnetic field based on an efficient implementation of the Biot-Savart law for a large variety of 3-D “base” geometries in the Radia package. The significantly reduced CPU time and simple data input in conjunction with the consideration of realistic input variables, such as material-specific, temperature, and magnetic-field-dependent critical current densities, have enabled the Radia-based algorithm to outperform finite-element approaches in CPU time at the same accuracy levels. Comparative simulations of MgB 2 and YBCO-based devices are performed at 4.2 K, in order to ascertain the realistic efficiency of the design configurations.« less

Investigating the effect and uncertainties of light absorbing impurities in snow and ice on snow melt and discharge generation using a hydrologic catchment model and satellite data

NASA Astrophysics Data System (ADS)

Matt, Felix; Burkhart, John F.

2017-04-01

Light absorbing impurities in snow and ice (LAISI) originating from atmospheric deposition enhance snow melt by increasing the absorption of short wave radiation. The consequences are a shortening of the snow cover duration due to increased snow melt and, with respect to hydrologic processes, a temporal shift in the discharge generation. However, the magnitude of these effects as simulated in numerical models have large uncertainties, originating mainly from uncertainties in the wet and dry deposition of light absorbing aerosols, limitations in the model representation of the snowpack, and the lack of observable variables required to estimate model parameters and evaluate the simulated variables connected with the representation of LAISI. This leads to high uncertainties in the additional energy absorbed by the snow due to the presence of LAISI, a key variable in understanding snowpack energy-balance dynamics. In this study, we assess the effect of LAISI on snow melt and discharge generation and the involved uncertainties in a high mountain catchment located in the western Himalayas by using a distributed hydrological catchment model with focus on the representation of the seasonal snow pack. The snow albedo is hereby calculated from a radiative transfer model for snow, taking the increased absorption of short wave radiation by LAISI into account. Meteorological forcing data is generated from an assimilation of observations and high resolution WRF simulations, and LAISI mixing ratios from deposition rates of Black Carbon simulated with the FLEXPART model. To asses the quality of our simulations and the related uncertainties, we compare the simulated additional energy absorbed by the snow due to the presence of LAISI to the MODIS Dust Radiative Forcing in Snow (MODDRFS) algorithm satellite product.

Computational Particle Dynamic Simulations on Multicore Processors (CPDMu) Final Report Phase I

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

Schmalz, Mark S

2011-07-24

Statement of Problem - Department of Energy has many legacy codes for simulation of computational particle dynamics and computational fluid dynamics applications that are designed to run on sequential processors and are not easily parallelized. Emerging high-performance computing architectures employ massively parallel multicore architectures (e.g., graphics processing units) to increase throughput. Parallelization of legacy simulation codes is a high priority, to achieve compatibility, efficiency, accuracy, and extensibility. General Statement of Solution - A legacy simulation application designed for implementation on mainly-sequential processors has been represented as a graph G. Mathematical transformations, applied to G, produce a graph representation {und G}more » for a high-performance architecture. Key computational and data movement kernels of the application were analyzed/optimized for parallel execution using the mapping G {yields} {und G}, which can be performed semi-automatically. This approach is widely applicable to many types of high-performance computing systems, such as graphics processing units or clusters comprised of nodes that contain one or more such units. Phase I Accomplishments - Phase I research decomposed/profiled computational particle dynamics simulation code for rocket fuel combustion into low and high computational cost regions (respectively, mainly sequential and mainly parallel kernels), with analysis of space and time complexity. Using the research team's expertise in algorithm-to-architecture mappings, the high-cost kernels were transformed, parallelized, and implemented on Nvidia Fermi GPUs. Measured speedups (GPU with respect to single-core CPU) were approximately 20-32X for realistic model parameters, without final optimization. Error analysis showed no loss of computational accuracy. Commercial Applications and Other Benefits - The proposed research will constitute a breakthrough in solution of problems related to efficient parallel computation of particle and fluid dynamics simulations. These problems occur throughout DOE, military and commercial sectors: the potential payoff is high. We plan to license or sell the solution to contractors for military and domestic applications such as disaster simulation (aerodynamic and hydrodynamic), Government agencies (hydrological and environmental simulations), and medical applications (e.g., in tomographic image reconstruction). Keywords - High-performance Computing, Graphic Processing Unit, Fluid/Particle Simulation. Summary for Members of Congress - Department of Energy has many simulation codes that must compute faster, to be effective. The Phase I research parallelized particle/fluid simulations for rocket combustion, for high-performance computing systems.« less

The role of fluid compression in energy conversion and particle energization during magnetic reconnection

NASA Astrophysics Data System (ADS)

Li, X.; Guo, F.; Li, G.; Li, H.

2016-12-01

Theories of particle transport and acceleration have shown that fluid compression is the leading mechanism for particle acceleration and plasma energization. However, the role of compression in particle acceleration during magnetic reconnection is unclear. We use two approaches to study this issue. First, using fully kinetic simulations, we quantitatively calculate the effect of compression in energy conversion and particle energization during magnetic reconnection for a range of plasma beta and guide field. We show that compression has an important contribution for the energy conversion between the bulk kinetic energy and the internal energy when the guide field is smaller than the reconnecting component. Based on this result, we then study the large-scale reconnection acceleration by solving the Parker's transport equation in a background reconnecting flow provided by MHD simulations. Due to the compression effect, the simulations suggest fast particle acceleration to high energies in the reconnection layer. This study clarifies the nature of particle acceleration in reconnection layer, and may be important to understand particle acceleration and plasma energization during solar flares.

GEANT4 Simulation of Neutron Detector for DAMPE

NASA Astrophysics Data System (ADS)

Ming, He; Tao, Ma; Jin, Chang; Yan, Zhang; Yong-yi, Huang; Jing-jing, Zang; Jian, Wu; Tie-kuang, Dong

2016-10-01

In recent decades, dark matter has gradually become a hot topic in astronomical research, and the related theoretical research and experimental project are updated with each passing day. The Dark Matter Particle Explorer (DAMPE) of our country was proposed under this background. As the detected object involves high-energy electrons, appropriate methods must be taken to distinguish them from protons, in order to reduce the event probability of other charged particles (for example protons) being mistaken as electrons. The experiments show that the hadron shower of high-energy proton in BGO (Bismuth Germanium Oxide) calorimeter, which is usually accompanied with the emitting of a large number of secondary neutrons, is significantly different from the electromagnetic shower of high-energy electron. Through the detection of secondary neutron signals emerging from the bottom of BGO calorimeter, and the shower shape of incident particles in the BGO calorimeter, we can effectively distinguish whether the incident particles are high-energy protons or electrons. This paper introduces the structure and detection principle of the DAMPE neutron detector. We use the Monte-Carlo method and the GEANT4 software to simulate the signals produced by protons and electrons at the characteristic energy in the neutron detector, and finally summarize the neutron detector's ability to distinguish protons and electrons under different electron acceptabilities.

GEANT4 Simulation of Neutron Detector for DAMPE

NASA Astrophysics Data System (ADS)

He, M.; Ma, T.; Chang, J.; Zhang, Y.; Huang, Y. Y.; Zang, J. J.; Wu, J.; Dong, T. K.

2016-01-01

During recent tens of years dark matter has gradually become a hot topic in astronomical research field, and related theory researches and experiment projects change with each passing day. The Dark Matter Particle Explorer (DAMPE) of our country is proposed under this background. As the probing object involves high energy electrons, appropriate methods must be taken to distinguish them from protons in order to reduce the event probability of other charged particles (e.g. a proton) being mistaken as electrons. The experiments show that, the hadronic shower of high energy proton in BGO electromagnetic calorimeter, which is usually accompanied by the emitting of large number of secondary neutrons, is significantly different from the electromagnetic shower of high energy electron. Through the detection of secondary neutron signal emitting from the bottom of BGO electromagnetic calorimeter and the shower shape of incident particles in BGO electromagnetic calorimeter, we can effectively distinguish whether the incident particles are high energy protons or electrons. This paper introduces the structure and detecting principle of DAMPE neutron detector. We use Monte-Carlo method with GEANT4 software to simulate the signal emitting from protons and electrons at characteristic energy in the neutron detector, and finally summarize the neutron detector's ability to distinguish protons and electrons under different electron acception efficiencies.

High-energy capacitance electrostatic micromotors

NASA Astrophysics Data System (ADS)

Baginsky, I. L.; Kostsov, E. G.

2003-03-01

The design and parameters of a new electrostatic micromotor with high energy output are described. The motor is created by means of microelectronic technology. Its operation is based on the electromechanic energy conversion during the electrostatic rolling of the metallic films (petals) on the ferroelectric film surface. The mathematical simulation of the main characteristics of the rolling process is carried out. The experimentally measured parameters of the petal step micromotors are shown. The motor operation and its efficiency are investigated.

LAD Early Career Prize Talk:Laboratory astrophysics experiments investigating the effects of high energy fluxes on Rayleigh-Taylor instability growth relevant to young supernova remnants

NASA Astrophysics Data System (ADS)

Kuranz, Carolyn C.; Drake, R. Paul; Park, Hye Sook; Huntington, Channing; Miles, Aaron R.; Remington, Bruce A.; Plewa, Tomek; Trantham, Matt; Shvarts, Dov; Raman, Kumar; MacLaren, Steven; Wan, Wesley; Doss, Forrest; Kline, John; Flippos, Kirk; Malamud, Guy; Handy, Timothy; Prisbey, Shon; Grosskopf, Michael; Krauland, Christine; Klein, Sallee; Harding, Eric; Wallace, Russell; Marion, Donna; Kalantar, Dan

2017-06-01

Energy-transport effects can alter the structure that develops as a supernova evolves into a supernova remnant. The Rayleigh Taylor (RT) instability is thought to produce structure at the interface between the stellar ejecta and the circumstellar matter (CSM), based on simple models and hydrodynamic simulations. When a blast wave emerges from an exploding star, it drives a forward shock into the CSM and a reverse shock forms in the expanding stellar ejecta, creating a young supernova remnant (SNR). As mass accumulates in the shocked layers, the interface between these two shocks decelerates, becoming unstable to the RT instability. Simulations predict that RT produces structures at this interface, having a range of spatial scales. When the CSM is dense enough, as in the case of SN 1993J, the hot shocked matter can produce significant radiative fluxes that affect the emission from the SNR. Here we report experimental results from the National Ignition Facility (NIF) to explore how large energy fluxes, which are present in supernovae such as SN 1993J, might affect this structure. The experiment used NIF to create a RT unstable interface subject to a high energy flux by the emergence of a blast wave into lower-density matter, in analogy to the SNR. We also preformed and with a low energy flux to compare the affect of the energy flux on the instability growth. We found that the RT growth was reduced in the experiments with a high energy flux. In analyzing the comparison with SN 1993J, we discovered that the energy fluxes produced by heat conduction appear to be larger than the radiative energy fluxes, and large enough to have dramatic consequences. No reported astrophysical simulations have included radiation and heat conduction self-consistently in modeling SNRs.

Modeling and Simulation for an 8 kW Three-Phase Grid-Connected Photo-Voltaic Power System

NASA Astrophysics Data System (ADS)

Cen, Zhaohui

2017-09-01

Gird-connected Photo-Voltaic (PV) systems rated as 5-10 kW level have advantages of scalability and energy-saving, so they are very typical for small-scale household solar applications. In this paper, an 8 kW three-phase grid-connected PV system model is proposed and studied. In this high-fidelity model, some basic PV system components such as solar panels, DC-DC converters, DC-AC inverters and three-phase utility grids are mathematically modelled and organized as a complete simulation model. Also, an overall power controller with Maximum Power Point Control (MPPT) is proposed to achieve both high-efficiency for solar energy harvesting and grid-connection stability. Finally, simulation results demonstrate the effectiveness of the PV system model and the proposed controller, and power quality issues are discussed.

Irrigated plantations and their effect on energy fluxes in a semi-arid region of Israel - a validated 3-D model simulation

NASA Astrophysics Data System (ADS)

Branch, O.; Warrach-Sagi, K.; Wulfmeyer, V.; Cohen, S.

2013-11-01

A large irrigated biomass plantation was simulated in an arid region of Israel within the WRF-NOAH coupled atmospheric/land surface model in order to assess land surface atmosphere feedbacks. Simulations were carried out for the 2012 summer season (JJA). The irrigated plantations were simulated by prescribing tailored land surface and soil/plant parameters, and by implementing a newly devised, controllable sub-surface irrigation scheme within NOAH. Two model cases studies were considered and compared - Impact and Control. Impact simulates a hypothetical 10 km × 10 km irrigated plantation. Control represents a baseline and uses the existing land surface data, where the predominant land surface type in the area is bare desert soil. Central to the study is model validation against observations collected for the study over the same period. Surface meteorological and soil observations were made at a desert site and from a 400 ha Simmondsia chinensis (Jojoba) plantation. Control was validated with data from the desert, and Impact from the Jojoba. Finally, estimations were made of the energy balance, applying two Penman-Monteith based methods along with observed meteorological data. These estimations were compared with simulated energy fluxes. Control simulates the daytime desert surface 2 m air temperatures (T2) with less than 0.2 °C deviation and the vapour pressure deficit (VPD) to within 0.25 hPa. Desert wind speed (U) is simulated to within 0.5 m s-1 and the net surface radiation (Rn) to 25 W m-2. Soil heat flux (G) is not so accurately simulated by Control (up to 30 W m-2 deviation) and 5 cm soil temperatures (ST5) are simulated to within 1.5 °C. Impact simulates daytime T2 over irrigated vegetation to within 1-1.5 °C, the VPD to 0.5 hPa, Rn to 50 W m-2 and ST5 to within 2 °C. Simulated Impact G deviates up to 40 W m-2, highlighting a need for re-parameterisation or better soil classification, but the overall contribution to the energy balance is small (5-6%). During the night, significant T2 and ST5 cold biases of 2-4 °C are present. Diurnal latent heat values from WRF Impact correspond closely with Penman-Monteith estimation curves, and latent heat magnitudes of 160 W m-2 over the plantation are usual. Simulated plantation sensible heat fluxes are high (450 W m-2) - around 100-110 W m-2 higher than over the surrounding desert. The high relative HFX over the vegetation, driven by high Rn and high surface resistances, indicate that low Bowen ratios should not necessarily be assumed when irrigated plantations are implemented in, and optimized for arid regions. Furthermore, the high plantation T2 magnitudes highlight the importance of considering diurnal dynamics, which drive the evolution of boundary layers, rather than only on daily mean statistics which often indicate an irrigation cooling effect.

High-energy-density plasma jet generated by laser-cone interaction

NASA Astrophysics Data System (ADS)

Ke, Y. Z.; Yang, X. H.; Ma, Y. Y.; Xu, B. B.; Ge, Z. Y.; Gan, L. F.; Meng, L.; Wang, S. W.; Kawata, S.

2018-04-01

The generation of high-energy-density (HED) plasma jet from a laser ablating thin cone target is studied theoretically and by numerical simulations. Theoretical analysis and 1D simulations show that a maximum kinetic energy conversion efficiency (CE) of 26% can be achieved when nearly 80% of the foil is ablated by laser. A HED plasma jet is generated when an intense laser (˜1015 W/cm2) irradiates the cone target, inducing a great enhancement of energy density compared to that of the planar target, which is attributed to the cumulative effect of the cone shape and the new generation mechanism of jet, i.e., laser directly accelerating the cone wall onto the axis. The characteristic of jet is influenced by the cone geometry, i.e., thickness and cone angle. It is found that a cone with a half opening angle around 70 ° and the optimized thickness (˜5 μm) can induce a jet with a high CE and long duration, whose peak energy density can reach 3.5 × 1015 erg/cm3. The results can be beneficial for laser-driven novel neutron sources and other fusion related experiments, where HED plasma jet can be applied.

Optimization of dual energy contrast enhanced breast tomosynthesis for improved mammographic lesion detection and diagnosis

NASA Astrophysics Data System (ADS)

Saunders, R.; Samei, E.; Badea, C.; Yuan, H.; Ghaghada, K.; Qi, Y.; Hedlund, L. W.; Mukundan, S.

2008-03-01

Dual-energy contrast-enhanced breast tomosynthesis has been proposed as a technique to improve the detection of early-stage cancer in young, high-risk women. This study focused on optimizing this technique using computer simulations. The computer simulation used analytical calculations to optimize the signal difference to noise ratio (SdNR) of resulting images from such a technique at constant dose. The optimization included the optimal radiographic technique, optimal distribution of dose between the two single-energy projection images, and the optimal weighting factor for the dual energy subtraction. Importantly, the SdNR included both anatomical and quantum noise sources, as dual energy imaging reduces anatomical noise at the expense of increases in quantum noise. Assuming a tungsten anode, the maximum SdNR at constant dose was achieved for a high energy beam at 49 kVp with 92.5 μm copper filtration and a low energy beam at 49 kVp with 95 μm tin filtration. These analytical calculations were followed by Monte Carlo simulations that included the effects of scattered radiation and detector properties. Finally, the feasibility of this technique was tested in a small animal imaging experiment using a novel iodinated liposomal contrast agent. The results illustrated the utility of dual energy imaging and determined the optimal acquisition parameters for this technique. This work was supported in part by grants from the Komen Foundation (PDF55806), the Cancer Research and Prevention Foundation, and the NIH (NCI R21 CA124584-01). CIVM is a NCRR/NCI National Resource under P41-05959/U24-CA092656.

A feasibility study for anatomical noise reduction in dual-energy chest digital tomosynthesis

NASA Astrophysics Data System (ADS)

Lee, D.; Kim, Y.-s.; Choi, S.; Lee, H.; Choi, S.; Kim, H.-J.

2016-01-01

Lung cancer is the leading cause of cancer death worldwide. Thus, early diagnosis is of considerable importance. For early screening of lung cancer, computed tomography (CT) has been used as the gold standard. Chest digital tomosynthesis (CDT) is a recently introduced modality for lung cancer screening with a relatively low radiation dose compared to CT. The dual energy material decomposition method has been proposed for better detection of pulmonary nodules by means of reducing anatomical noise. In this study, the possibility of material decomposition in CDT was tested by both a simulation study and an experimental study using a CDT prototype. The Geant4 application for tomographic emission (GATE) v6 and tungsten anode spectral model using interpolating polynomials (TASMIP) codes were used for the simulation study to create simulated phantom shapes consisting of five inner cylinders filled with different densities of bone and airequivalent materials. Furthermore, the CDT prototype system and human phantom chest were used for the experimental study. CDT scan in both the simulation and experimental studies was performed with linear movement and 21 projection images were obtained over a 30 degree angular range with a 1.5 degree angular interval. To obtain materialselective images, a projectionbased energy subtraction technique was applied to high and low energy images. The resultant simulation images showed that dual-energy reconstruction could achieve an approximately 32% higher contrast to noise ratio (CNR) in images and the difference in CNR value according to bone density was significant compared to single energy CDT. Additionally, image artifacts were effectively corrected in dual energy CDT simulation studies. Likewise the experimental study with dual energy produced clear images of lung fields and bone structure by removing unnecessary anatomical structures. Dual energy tomosynthesis is a new technique; therefore, there is little guidance regarding its integration into clinical practice and this study can be used to improve the diagnostic efficiency of lung field and spinal bone screening using CDT.

Parametric Study of Decay of Homogeneous Isotropic Turbulence Using Large Eddy Simulation

NASA Technical Reports Server (NTRS)

Swanson, R. C.; Rumsey, Christopher L.; Rubinstein, Robert; Balakumar, Ponnampalam; Zang, Thomas A.

2012-01-01

Numerical simulations of decaying homogeneous isotropic turbulence are performed with both low-order and high-order spatial discretization schemes. The turbulent Mach and Reynolds numbers for the simulations are 0.2 and 250, respectively. For the low-order schemes we use either second-order central or third-order upwind biased differencing. For higher order approximations we apply weighted essentially non-oscillatory (WENO) schemes, both with linear and nonlinear weights. There are two objectives in this preliminary effort to investigate possible schemes for large eddy simulation (LES). One is to explore the capability of a widely used low-order computational fluid dynamics (CFD) code to perform LES computations. The other is to determine the effect of higher order accuracy (fifth, seventh, and ninth order) achieved with high-order upwind biased WENO-based schemes. Turbulence statistics, such as kinetic energy, dissipation, and skewness, along with the energy spectra from simulations of the decaying turbulence problem are used to assess and compare the various numerical schemes. In addition, results from the best performing schemes are compared with those from a spectral scheme. The effects of grid density, ranging from 32 cubed to 192 cubed, on the computations are also examined. The fifth-order WENO-based scheme is found to be too dissipative, especially on the coarser grids. However, with the seventh-order and ninth-order WENO-based schemes we observe a significant improvement in accuracy relative to the lower order LES schemes, as revealed by the computed peak in the energy dissipation and by the energy spectrum.

Accelerated molecular dynamics and protein conformational change: a theoretical and practical guide using a membrane embedded model neurotransmitter transporter.

PubMed

Gedeon, Patrick C; Thomas, James R; Madura, Jeffry D

2015-01-01

Molecular dynamics simulation provides a powerful and accurate method to model protein conformational change, yet timescale limitations often prevent direct assessment of the kinetic properties of interest. A large number of molecular dynamic steps are necessary for rare events to occur, which allow a system to overcome energy barriers and conformationally transition from one potential energy minimum to another. For many proteins, the energy landscape is further complicated by a multitude of potential energy wells, each separated by high free-energy barriers and each potentially representative of a functionally important protein conformation. To overcome these obstacles, accelerated molecular dynamics utilizes a robust bias potential function to simulate the transition between different potential energy minima. This straightforward approach more efficiently samples conformational space in comparison to classical molecular dynamics simulation, does not require advanced knowledge of the potential energy landscape and converges to the proper canonical distribution. Here, we review the theory behind accelerated molecular dynamics and discuss the approach in the context of modeling protein conformational change. As a practical example, we provide a detailed, step-by-step explanation of how to perform an accelerated molecular dynamics simulation using a model neurotransmitter transporter embedded in a lipid cell membrane. Changes in protein conformation of relevance to the substrate transport cycle are then examined using principle component analysis.

Multiscale three-dimensional simulations of charge gain and transport in diamond

NASA Astrophysics Data System (ADS)

Dimitrov, D. A.; Busby, R.; Cary, J. R.; Ben-Zvi, I.; Rao, T.; Smedley, J.; Chang, X.; Keister, J. W.; Wu, Q.; Muller, E.

2010-10-01

A promising new concept of a diamond-amplified photocathode for generation of high-current, high-brightness, and low thermal emittance electron beams was recently proposed and is currently under active development. Detailed understanding of physical processes with multiple energy and time scales is required to design reliable and efficient diamond-amplifier cathodes. We have implemented models, within the VORPAL computational framework, to simulate secondary electron generation and charge transport in diamond in order to facilitate the investigation of the relevant effects involved. The models include inelastic scattering of electrons and holes for generation of electron-hole pairs, elastic, phonon, and charge impurity scattering. We describe the integrated modeling capabilities we developed and present results on charge gain and collection efficiency as a function of primary electron energy and applied electric field. We compare simulation results with available experimental data. The simulations show an overall qualitative agreement with the observed charge gain from transmission mode experiments and have enabled better understanding of the collection efficiency measurements.

Simulations of Foils Irradiated by Finite Laser Spots

NASA Astrophysics Data System (ADS)

Phillips, Lee

2006-10-01

Recent proposed designs (Obenchain et al., Phys. Plasmas 13 056320 (2006)) for direct-drive ICF targets for energy applications involve high implosion velocities with lower laser energies combined with higher irradiances. The use of high irradiances increases the likelihood of deleterious laser plasma instabilities (LPI) that may lead, for example, to the generation of fast electrons. The proposed use of a 248 nm KrF laser is expected to minimize LPI, and this is being studied by experiments on NRL's NIKE laser. Here we report on simulations aimed at designing and interpreting these experiments. The 2d simulations employ a modification of the FAST code to ablate plasma from CH and DT foils using laser pulses with arbitrary spatial and temporal profiles. These include the customary hypergaussian NIKE profile, gaussian profiles, and combinations of these. The simulations model the structure of the ablating plasma and the absorption of the laser light, providing parameters for design of the experiment and indicating where the relevant LPI (two-plasmon, Raman) may be observed.

A Bonner Sphere Spectrometer with extended response matrix

NASA Astrophysics Data System (ADS)

Birattari, C.; Dimovasili, E.; Mitaroff, A.; Silari, M.

2010-08-01

This paper describes the design, calibration and applications at high-energy accelerators of an extended-range Bonner Sphere neutron Spectrometer (BSS). The BSS was designed by the FLUKA Monte Carlo code, investigating several combinations of materials and diameters of the moderators for the high-energy channels. The system was calibrated at PTB in Braunschweig, Germany, using monoenergetic neutron beams in the energy range 144 keV-19 MeV. It was subsequently tested with Am-Be source neutrons and in the simulated workplace neutron field at CERF (the CERN-EU high-energy reference field facility). Since 2002, it has been employed for neutron spectral measurements around CERN accelerators.

Energy absorption ability of buckyball C720 at low impact speed: a numerical study based on molecular dynamics

PubMed Central

2013-01-01

The dynamic impact response of giant buckyball C720 is investigated by using molecular dynamics simulations. The non-recoverable deformation of C720 makes it an ideal candidate for high-performance energy absorption. Firstly, mechanical behaviors under dynamic impact and low-speed crushing are simulated and modeled, which clarifies the buckling-related energy absorption mechanism. One-dimensional C720 arrays (both vertical and horizontal alignments) are studied at various impact speeds, which show that the energy absorption ability is dominated by the impact energy per buckyball and less sensitive to the number and arrangement direction of buckyballs. Three-dimensional stacking of buckyballs in simple cubic, body-centered cubic, hexagonal, and face-centered cubic forms are investigated. Stacking form with higher occupation density yields higher energy absorption. The present study may shed lights on employing C720 assembly as an advanced energy absorption system against low-speed impacts. PMID:23360618

Evaluation of a High-Performance Solar Home in Loveland, Colorado

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

Hendron, R.; Eastment, M.; Hancock, E.

2006-01-01

Building America (BA) partner McStain Neighborhoods built the Discovery House in Loveland, Colorado, with an extensive package of energy-efficient features, including a high-performance envelope, efficient mechanical systems, a solar water heater integrated with the space-heating system, a heat-recovery ventilator (HRV), and ENERGY STAR? appliances. The National Renewable Energy Laboratory (NREL) and Building Science Consortium (BSC) conducted short-term field-testing and building energy simulations to evaluate the performance of the house. These evaluations are utilized by BA to improve future prototype designs and to identify critical research needs. The Discovery House building envelope and ducts were very tight under normal operating conditions.more » The HRV provided fresh air at a rate of about 75 cfm (35 l/s), consistent with the recommendations of ASHRAE Standard 62.2. The solar hot water system is expected to meet the bulk of the domestic hot water (DHW) load (>83%), but only about 12% of the space-heating load. DOE-2.2 simulations predict whole-house source energy savings of 54% compared to the BA Benchmark [1]. The largest contributors to energy savings beyond McStain's standard practice are the solar water heater, HRV, improved air distribution, high-efficiency boiler, and compact fluorescent lighting package.« less

Computer simulation of structural modifications induced by highly energetic ions in uranium dioxide

NASA Astrophysics Data System (ADS)

Sasajima, Y.; Osada, T.; Ishikawa, N.; Iwase, A.

2013-11-01

The structural modification caused by the high-energy-ion irradiation of single-crystalline uranium dioxide was simulated by the molecular dynamics method. As the initial condition, high kinetic energy was supplied to the individual atoms within a cylindrical region of nanometer-order radius located in the center of the specimen. The potential proposed by Basak et al. [C.B. Basak, A.K. Sengupta, H.S. Kamath, J. Alloys Compd. 360 (2003) 210-216] was utilized to calculate interaction between atoms. The supplied kinetic energy was first spent to change the crystal structure into an amorphous one within a short period of about 0.3 ps, then it dissipated in the specimen. The amorphous track radius Ra was determined as a function of the effective stopping power gSe, i.e., the kinetic energy of atoms per unit length created by ion irradiation (Se: electronic stopping power, g: energy transfer ratio from stopping power to lattice vibration energy). It was found that the relationship between Ra and gSe follows the relation Ra2=aln(gS)+b. Compared to the case of Si and β-cristobalite single crystals, it was harder to produce amorphous track because of the long range interaction between U atoms.

Evaluation of a High-Performance Solar Home in Loveland, Colorado: Preprint

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

Hendron, R.; Eastment, M.; Hancock, E.

Building America (BA) partner McStain Neighborhoods built the Discovery House in Loveland, Colorado, with an extensive package of energy-efficient features, including a high-performance envelope, efficient mechanical systems, a solar water heater integrated with the space-heating system, a heat-recovery ventilator (HRV), and ENERGY STAR appliances. The National Renewable Energy Laboratory (NREL) and Building Science Consortium (BSC) conducted short-term field-testing and building energy simulations to evaluate the performance of the house. These evaluations are utilized by BA to improve future prototype designs and to identify critical research needs. The Discovery House building envelope and ducts were very tight under normal operating conditions.more » The HRV provided fresh air at a rate of about 35 l/s (75 cfm), consistent with the recommendations of ASHRAE Standard 62.2. The solar hot water system is expected to meet the bulk of the domestic hot water (DHW) load (>83%), but only about 12% of the space-heating load. DOE-2.2 simulations predict whole-house source energy savings of 54% compared to the BA Benchmark. The largest contributors to energy savings beyond McStain's standard practice are the solar water heater, HRV, improved air distribution, high-efficiency boiler, and compact fluorescent lighting package.« less

Fast exploration of an optimal path on the multidimensional free energy surface

PubMed Central

Chen, Changjun

2017-01-01

In a reaction, determination of an optimal path with a high reaction rate (or a low free energy barrier) is important for the study of the reaction mechanism. This is a complicated problem that involves lots of degrees of freedom. For simple models, one can build an initial path in the collective variable space by the interpolation method first and then update the whole path constantly in the optimization. However, such interpolation method could be risky in the high dimensional space for large molecules. On the path, steric clashes between neighboring atoms could cause extremely high energy barriers and thus fail the optimization. Moreover, performing simulations for all the snapshots on the path is also time-consuming. In this paper, we build and optimize the path by a growing method on the free energy surface. The method grows a path from the reactant and extends its length in the collective variable space step by step. The growing direction is determined by both the free energy gradient at the end of the path and the direction vector pointing at the product. With fewer snapshots on the path, this strategy can let the path avoid the high energy states in the growing process and save the precious simulation time at each iteration step. Applications show that the presented method is efficient enough to produce optimal paths on either the two-dimensional or the twelve-dimensional free energy surfaces of different small molecules. PMID:28542475

High performance computing for advanced modeling and simulation of materials

NASA Astrophysics Data System (ADS)

Wang, Jue; Gao, Fei; Vazquez-Poletti, Jose Luis; Li, Jianjiang

2017-02-01

The First International Workshop on High Performance Computing for Advanced Modeling and Simulation of Materials (HPCMS2015) was held in Austin, Texas, USA, Nov. 18, 2015. HPCMS 2015 was organized by Computer Network Information Center (Chinese Academy of Sciences), University of Michigan, Universidad Complutense de Madrid, University of Science and Technology Beijing, Pittsburgh Supercomputing Center, China Institute of Atomic Energy, and Ames Laboratory.

Energy exchange analysis in droplet dynamics via the Navier-Stokes-Cahn-Hilliard model

NASA Astrophysics Data System (ADS)

Espath, L. F. R.; Sarmiento, A. F.; Vignal, P.; Varga, B. O. N.; Cortes, A. M. A.; Dalcin, L.; Calo, V. M.

2016-06-01

We develop the energy budget equation of the coupled Navier-Stokes-Cahn-Hilliard (NSCH) system. We use the NSCH equations to model the dynamics of liquid droplets in a liquid continuum. Buoyancy effects are accounted for through the Boussinesq assumption. We physically interpret each quantity involved in the energy exchange to further insight into the model. Highly resolved simulations involving density-driven flows and merging of droplets allow us to analyze these energy budgets. In particular, we focus on the energy exchanges when droplets merge, and describe flow features relevant to this phenomenon. By comparing our numerical simulations to analytical predictions and experimental results available in the literature, we conclude that modeling droplet dynamics within the framework of NSCH equations is a sensible approach worth further research.

Causes and Solutions for High Energy Consumption in Traditional Buildings Located in Hot Climate Regions

NASA Astrophysics Data System (ADS)

Barayan, Olfat Mohammad

A considerable amount of money for high-energy consumption is spent in traditional buildings located in hot climate regions. High-energy consumption is significantly influenced by several causes, including building materials, orientation, mass, and openings' sizes. This paper aims to identify these causes and find practical solutions to reduce the annual cost of bills. For the purpose of this study, simulation research method has been followed. A comparison between two Revit models has also been created to point out the major cause of high-energy consumption. By analysing different orientations, wall insulation, and window glazing and applying some other high performance building techniques, a conclusion was found to confirm that appropriate building materials play a vital role in affecting energy cost. Therefore, the ability to reduce the energy cost by more than 50% in traditional buildings depends on a careful balance of building materials, mass, orientation, and type of window glazing.

Wind energy system time-domain (WEST) analyzers

NASA Technical Reports Server (NTRS)

Dreier, M. E.; Hoffman, J. A.

1981-01-01

A portable analyzer which simulates in real time the complex nonlinear dynamics of horizontal axis wind energy systems was constructed. Math models for an aeroelastic rotor featuring nonlinear aerodynamic and inertial terms were implemented with high speed digital controllers and analog calculation. This model was combined with other math models of elastic supports, control systems, a power train and gimballed rotor kinematics. A stroboscopic display system graphically depicting distributed blade loads, motion, and other aerodynamic functions on a cathode ray tube is included. Limited correlation efforts showed good comparison between the results of this analyzer and other sophisticated digital simulations. The digital simulation results were successfully correlated with test data.

Radiation-driven Turbulent Accretion onto Massive Black Holes

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

Park, KwangHo; Wise, John H.; Bogdanović, Tamara, E-mail: kwangho.park@physics.gatech.edu

Accretion of gas and interaction of matter and radiation are at the heart of many questions pertaining to black hole (BH) growth and coevolution of massive BHs and their host galaxies. To answer them, it is critical to quantify how the ionizing radiation that emanates from the innermost regions of the BH accretion flow couples to the surrounding medium and how it regulates the BH fueling. In this work, we use high-resolution three-dimensional (3D) radiation-hydrodynamic simulations with the code Enzo , equipped with adaptive ray-tracing module Moray , to investigate radiation-regulated BH accretion of cold gas. Our simulations reproduce findingsmore » from an earlier generation of 1D/2D simulations: the accretion-powered UV and X-ray radiation forms a highly ionized bubble, which leads to suppression of BH accretion rate characterized by quasi-periodic outbursts. A new feature revealed by the 3D simulations is the highly turbulent nature of the gas flow in vicinity of the ionization front. During quiescent periods between accretion outbursts, the ionized bubble shrinks in size and the gas density that precedes the ionization front increases. Consequently, the 3D simulations show oscillations in the accretion rate of only ∼2–3 orders of magnitude, significantly smaller than 1D/2D models. We calculate the energy budget of the gas flow and find that turbulence is the main contributor to the kinetic energy of the gas but corresponds to less than 10% of its thermal energy and thus does not contribute significantly to the pressure support of the gas.« less

SPOKES: An end-to-end simulation facility for spectroscopic cosmological surveys

DOE PAGES

Nord, B.; Amara, A.; Refregier, A.; ...

2016-03-03

The nature of dark matter, dark energy and large-scale gravity pose some of the most pressing questions in cosmology today. These fundamental questions require highly precise measurements, and a number of wide-field spectroscopic survey instruments are being designed to meet this requirement. A key component in these experiments is the development of a simulation tool to forecast science performance, define requirement flow-downs, optimize implementation, demonstrate feasibility, and prepare for exploitation. We present SPOKES (SPectrOscopic KEn Simulation), an end-to-end simulation facility for spectroscopic cosmological surveys designed to address this challenge. SPOKES is based on an integrated infrastructure, modular function organization, coherentmore » data handling and fast data access. These key features allow reproducibility of pipeline runs, enable ease of use and provide flexibility to update functions within the pipeline. The cyclic nature of the pipeline offers the possibility to make the science output an efficient measure for design optimization and feasibility testing. We present the architecture, first science, and computational performance results of the simulation pipeline. The framework is general, but for the benchmark tests, we use the Dark Energy Spectrometer (DESpec), one of the early concepts for the upcoming project, the Dark Energy Spectroscopic Instrument (DESI). As a result, we discuss how the SPOKES framework enables a rigorous process to optimize and exploit spectroscopic survey experiments in order to derive high-precision cosmological measurements optimally.« less

An energy-filtering device coupled to a quadrupole mass spectrometer for soft-landing molecular ions on surfaces with controlled energy

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

Bodin, A.; Laloo, R.; Abeilhou, P.

2013-09-15

We have developed an energy-filtering device coupled to a quadrupole mass spectrometer to deposit ionized molecules on surfaces with controlled energy in ultra high vacuum environment. Extensive numerical simulations as well as direct measurements show that the ion beam flying out of a quadrupole exhibits a high-energy tail decreasing slowly up to several hundred eV. This energy distribution renders impossible any direct soft-landing deposition of molecular ions. To remove this high-energy tail by energy filtering, a 127° electrostatic sector and a specific triplet lenses were designed and added after the last quadrupole of a triple quadrupole mass spectrometer. The resultsmore » obtained with this energy-filtering device show clearly the elimination of the high-energy tail. The ion beam that impinges on the sample surface satisfies now the soft-landing criterion for molecular ions, opening new research opportunities in the numerous scientific domains involving charges adsorbed on insulating surfaces.« less

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

Peterson, John Russell

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

Tribal Resource Institute in Business, Engineering, and Science (T.R.I.B.E.S.). Part I, TRIBES Energy and Resource Management Simulation. Part II, Creative Writing--Essays submitted by the T.R.I.B.E.S. Students.

ERIC Educational Resources Information Center

Veirs, Val; And Others

The expository and creaive writing of Native American high school students enrolled in a summer program at Colorado College sponsored by TRIBES (Tribal Resource Institute in Business, Engineering, and Science) is featured in this document. Part 1 presents a simulation problem in energy and resource management followed by reports submitted by 28…

Evaluation of CFD Methods for Simulation of Two-Phase Boiling Flow Phenomena in a Helical Coil Steam Generator

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

Pointer, William David; Shaver, Dillon; Liu, Yang

The U.S. Department of Energy, Office of Nuclear Energy charges participants in the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program with the development of advanced modeling and simulation capabilities that can be used to address design, performance and safety challenges in the development and deployment of advanced reactor technology. The NEAMS has established a high impact problem (HIP) team to demonstrate the applicability of these tools to identification and mitigation of sources of steam generator flow induced vibration (SGFIV). The SGFIV HIP team is working to evaluate vibration sources in an advanced helical coil steam generator using computational fluidmore » dynamics (CFD) simulations of the turbulent primary coolant flow over the outside of the tubes and CFD simulations of the turbulent multiphase boiling secondary coolant flow inside the tubes integrated with high resolution finite element method assessments of the tubes and their associated structural supports. This report summarizes the demonstration of a methodology for the multiphase boiling flow analysis inside the helical coil steam generator tube. A helical coil steam generator configuration has been defined based on the experiments completed by Polytecnico di Milano in the SIET helical coil steam generator tube facility. Simulations of the defined problem have been completed using the Eulerian-Eulerian multi-fluid modeling capabilities of the commercial CFD code STAR-CCM+. Simulations suggest that the two phases will quickly stratify in the slightly inclined pipe of the helical coil steam generator. These results have been successfully benchmarked against both empirical correlations for pressure drop and simulations using an alternate CFD methodology, the dispersed phase mixture modeling capabilities of the open source CFD code Nek5000.« less

Theory and simulation of an inverse free-electron laser experiment

NASA Astrophysics Data System (ADS)

Gou, S. K.; Bhattacharjee, A.; Fang, J.-M.; Marshall, T. C.

1997-03-01

An experimental demonstration of the acceleration of electrons using a high-power CO2 laser interacting with a relativistic electron beam moving along a wiggler has been carried out at the Accelerator Test Facility of the Brookhaven National Laboratory [Phys. Rev. Lett. 77, 2690 (1996)]. The data generated by this inverse free-electron-laser (IFEL) experiment are studied by means of theory and simulation. Included in the simulations are such effects as: a low-loss metallic waveguide with a dielectric coating on the walls; multi-mode coupling due to self-consistent interaction between the electrons and the optical wave; space charge; energy spread of the electrons; and arbitrary wiggler-field profile. Two types of wiggler profile are considered: a linear taper of the period, and a step-taper of the period. (The period of the wiggler is ˜3 cm, its magnetic field is ˜1 T, and the wiggler length is 0.47 m.) The energy increment of the electrons (˜1-2%) is analyzed in detail as a function of laser power, wiggler parameters, and the initial beam energy (˜40 MeV). At a laser power level ˜0.5 Gw, the simulation results on energy gain are in reasonable agreement with the experimental results. Preliminary results on the electron energy distribution at the end of the IFEL are presented. Whereas the experiment produces a near-monotone distribution of electron energies with the peak shifted to higher energy, the simulation shows a more structured and non-monotonic distribution at the end of the wiggler. Effects that may help reconcile these differences are considered.

Hetero-diffusion of Au epitaxy on stepped Ag(110) surface: Study of the jump rate and diffusion coefficient

NASA Astrophysics Data System (ADS)

Benlattar, M.; El koraychy, E.; Kotri, A.; Mazroui, M.

2017-12-01

We have used molecular dynamics simulations combined with an interatomic potential derived from the embedded atom method, to investigate the hetero-diffusion of Au adatom near a stepped Ag(110) surface with the height of one monoatomic layer. The activation energies for different diffusion processes, which occur on the terrace and near the step edge, are calculated both by molecular statics and molecular dynamics simulations. Static energies are found by the drag method, whereas the dynamic barriers are computed at high temperature from the Arrhenius plots. Our numerical results reveal that the jump process requires very high activation energy compared to the exchange process either on the terrace or near the step edge. In this work, other processes, such as upward and downward diffusion at step edges, have also been discussed.

Energetic Particle Loss Estimates in W7-X

NASA Astrophysics Data System (ADS)

Lazerson, Samuel; Akaslompolo, Simppa; Drevlak, Micheal; Wolf, Robert; Darrow, Douglass; Gates, David; W7-X Team

2017-10-01

The collisionless loss of high energy H+ and D+ ions in the W7-X device are examined using the BEAMS3D code. Simulations of collisionless losses are performed for a large ensemble of particles distributed over various flux surfaces. A clear loss cone of particles is present in the distribution for all particles. These simulations are compared against slowing down simulations in which electron impact, ion impact, and pitch angle scattering are considered. Full device simulations allow tracing of particle trajectories to the first wall components. These simulations provide estimates for placement of a novel set of energetic particle detectors. Recent performance upgrades to the code are allowing simulations with > 1000 processors providing high fidelity simulations. Speedup and future works are discussed. DE-AC02-09CH11466.

Revealing isomerism in sodium-water clusters: Photoionization spectra of Na(H2O)n (n = 2-90)

NASA Astrophysics Data System (ADS)

Dierking, Christoph W.; Zurheide, Florian; Zeuch, Thomas; Med, Jakub; Parez, Stanislav; Slavíček, Petr

2017-06-01

Soft ionization of sodium tagged polar clusters is increasingly used as a powerful technique for sizing and characterization of small aerosols with possible application, e.g., in atmospheric chemistry or combustion science. Understanding the structure and photoionization of the sodium doped clusters is critical for such applications. In this work, we report on measurements of photoionization spectra for sodium doped water clusters containing 2-90 water molecules. While most of the previous studies focused on the ionization threshold of the Na(H2O)n clusters, we provide for the first time full photoionization spectra, including the high-energy region, which are used as reference for a comparison with theory. As reported in previous work, we have seen an initial drop of the appearance ionization energy with cluster size to values of about 3.2 eV for n <5 . In the size range from n = 5 to n = 15, broad ion yield curves emerge; for larger clusters, a constant range between signal appearance (˜2.8 eV) and signal saturation (˜4.1 eV) has been observed. The measurements are interpreted with ab initio calculations and ab initio molecular dynamics simulations for selected cluster sizes (n ≤ 15). The simulations revealed theory shortfalls when aiming at quantitative agreement but allowed us identifying structural motifs consistent with the observed ionization energy distributions. We found a decrease in the ionization energy with increasing coordination of the Na atom and increasing delocalization of the Na 3s electron cloud. The appearance ionization energy is determined by isomers with fully solvated sodium and a highly delocalized electron cloud, while both fully and incompletely solvated isomers with localized electron clouds can contribute to the high energy part of the photoionization spectrum. Simulations at elevated temperatures show an increased abundance of isomers with low ionization energies, an entropic effect enabling size selective infrared action spectroscopy, based on near threshold photoionization of Na(H2O)n clusters. In addition, simulations of the sodium pick-up process were carried out to study the gradual formation of the hydrated electron which is the basis of the sodium-tagging sizing.

Revealing isomerism in sodium-water clusters: Photoionization spectra of Na(H2O)n (n = 2-90).

PubMed

Dierking, Christoph W; Zurheide, Florian; Zeuch, Thomas; Med, Jakub; Parez, Stanislav; Slavíček, Petr

2017-06-28

Soft ionization of sodium tagged polar clusters is increasingly used as a powerful technique for sizing and characterization of small aerosols with possible application, e.g., in atmospheric chemistry or combustion science. Understanding the structure and photoionization of the sodium doped clusters is critical for such applications. In this work, we report on measurements of photoionization spectra for sodium doped water clusters containing 2-90 water molecules. While most of the previous studies focused on the ionization threshold of the Na(H 2 O) n clusters, we provide for the first time full photoionization spectra, including the high-energy region, which are used as reference for a comparison with theory. As reported in previous work, we have seen an initial drop of the appearance ionization energy with cluster size to values of about 3.2 eV for n<5. In the size range from n = 5 to n = 15, broad ion yield curves emerge; for larger clusters, a constant range between signal appearance (∼2.8 eV) and signal saturation (∼4.1 eV) has been observed. The measurements are interpreted with ab initio calculations and ab initio molecular dynamics simulations for selected cluster sizes (n≤ 15). The simulations revealed theory shortfalls when aiming at quantitative agreement but allowed us identifying structural motifs consistent with the observed ionization energy distributions. We found a decrease in the ionization energy with increasing coordination of the Na atom and increasing delocalization of the Na 3s electron cloud. The appearance ionization energy is determined by isomers with fully solvated sodium and a highly delocalized electron cloud, while both fully and incompletely solvated isomers with localized electron clouds can contribute to the high energy part of the photoionization spectrum. Simulations at elevated temperatures show an increased abundance of isomers with low ionization energies, an entropic effect enabling size selective infrared action spectroscopy, based on near threshold photoionization of Na(H 2 O) n clusters. In addition, simulations of the sodium pick-up process were carried out to study the gradual formation of the hydrated electron which is the basis of the sodium-tagging sizing.

Large Hadron Collider at CERN: Beams generating high-energy-density matter.

PubMed

Tahir, N A; Schmidt, R; Shutov, A; Lomonosov, I V; Piriz, A R; Hoffmann, D H H; Deutsch, C; Fortov, V E

2009-04-01

This paper presents numerical simulations that have been carried out to study the thermodynamic and hydrodynamic responses of a solid copper cylindrical target that is facially irradiated along the axis by one of the two Large Hadron Collider (LHC) 7 TeV/ c proton beams. The energy deposition by protons in solid copper has been calculated using an established particle interaction and Monte Carlo code, FLUKA, which is capable of simulating all components of the particle cascades in matter, up to multi-TeV energies. These data have been used as input to a sophisticated two-dimensional hydrodynamic computer code BIG2 that has been employed to study this problem. The prime purpose of these investigations was to assess the damage caused to the equipment if the entire LHC beam is lost at a single place. The FLUKA calculations show that the energy of protons will be deposited in solid copper within about 1 m assuming constant material parameters. Nevertheless, our hydrodynamic simulations have shown that the energy deposition region will extend to a length of about 35 m over the beam duration. This is due to the fact that first few tens of bunches deposit sufficient energy that leads to high pressure that generates an outgoing radial shock wave. Shock propagation leads to continuous reduction in the density at the target center that allows the protons delivered in subsequent bunches to penetrate deeper and deeper into the target. This phenomenon has also been seen in case of heavy-ion heated targets [N. A. Tahir, A. Kozyreva, P. Spiller, D. H. H. Hoffmann, and A. Shutov, Phys. Rev. E 63, 036407 (2001)]. This effect needs to be considered in the design of a sacrificial beam stopper. These simulations have also shown that the target is severely damaged and is converted into a huge sample of high-energy density (HED) matter. In fact, the inner part of the target is transformed into a strongly coupled plasma with fairly uniform physical conditions. This work, therefore, has suggested an additional very important application of the LHC, namely, studies of HED states in matter.

Very High Energy Gamma Ray Extension of GRO Observations

NASA Technical Reports Server (NTRS)

Weekes, Trevor C.

1994-01-01

The membership, progress, and invited talks, publications, and proceedings made by the Whipple Gamma Ray Collaboration is reported for june 1990 through May 1994. Progress was made in the following areas: the May 1994 Markarian Flare at Whipple and EGRET (Energetic Gamma Ray Experiment Telescope) energies; AGN's (Active Galactic Nuclei); bursts; supernova remnants; and simulations and energy spectra.

Communicating Wave Energy: An Active Learning Experience for Students

ERIC Educational Resources Information Center

Huynh, Trongnghia; Hou, Gene; Wang, Jin

2016-01-01

We have conducted an education project to communicate the wave energy concept to high school students. A virtual reality system that combines both hardware and software is developed in this project to simulate the buoy-wave interaction. This first-of-its-kind wave energy unit is portable and physics-based, allowing students to conduct a number of…

High energy density physics effects predicted in simulations of the CERN HiRadMat beam-target interaction experiments

NASA Astrophysics Data System (ADS)

Tahir, N. A.; Burkart, F.; Schmidt, R.; Shutov, A.; Wollmann, D.; Piriz, A. R.

2016-12-01

Experiments have been done at the CERN HiRadMat (High Radiation to Materials) facility in which large cylindrical copper targets were irradiated with 440 GeV proton beam generated by the Super Proton Synchrotron (SPS). The primary purpose of these experiments was to confirm the existence of hydrodynamic tunneling of ultra-relativistic protons and their hadronic shower in solid materials, that was predicted by previous numerical simulations. The experimental measurements have shown very good agreement with the simulation results. This provides confidence in our simulations of the interaction of the 7 TeV LHC (Large Hadron Collider) protons and the 50 TeV Future Circular Collider (FCC) protons with solid materials, respectively. This work is important from the machine protection point of view. The numerical simulations have also shown that in the HiRadMat experiments, a significant part of thetarget material is be converted into different phases of High Energy Density (HED) matter, including two-phase solid-liquid mixture, expanded as well as compressed hot liquid phases, two-phase liquid-gas mixture and gaseous state. The HiRadMat facility is therefore a unique ion beam facility worldwide that is currently available for studying the thermophysical properties of HED matter. In the present paper we discuss the numerical simulation results and present a comparison with the experimental measurements.

Gamma beams generation with high intensity lasers for two photon Breit-Wheeler pair production

NASA Astrophysics Data System (ADS)

D'Humieres, Emmanuel; Ribeyre, Xavier; Jansen, Oliver; Esnault, Leo; Jequier, Sophie; Dubois, Jean-Luc; Hulin, Sebastien; Tikhonchuk, Vladimir; Arefiev, Alex; Toncian, Toma; Sentoku, Yasuhiko

2017-10-01

Linear Breit-Wheeler pair creation is the lowest threshold process in photon-photon interaction, controlling the energy release in Gamma Ray Bursts and Active Galactic Nuclei, but it has never been directly observed in the laboratory. Using numerical simulations, we demonstrate the possibility to produce collimated gamma beams with high energy conversion efficiency using high intensity lasers and innovative targets. When two of these beams collide at particular angles, our analytical calculations demonstrate a beaming effect easing the detection of the pairs in the laboratory. This effect has been confirmed in photon collision simulations using a recently developed innovative algorithm. An alternative scheme using Bremsstrahlung radiation produced by next generation high repetition rate laser systems is also being explored and the results of first optimization campaigns in this regime will be presented.

Monte Carlo Simulations of Photospheric Emission in Relativistic Outflows

NASA Astrophysics Data System (ADS)

Bhattacharya, Mukul; Lu, Wenbin; Kumar, Pawan; Santana, Rodolfo

2018-01-01

We study the spectra of photospheric emission from highly relativistic gamma-ray burst outflows using a Monte Carlo code. We consider the Comptonization of photons with a fast-cooled synchrotron spectrum in a relativistic jet with a realistic photon-to-electron number ratio {N}γ /{N}{{e}}={10}5, using mono-energetic protons that interact with thermalized electrons through Coulomb interaction. The photons, electrons, and protons are cooled adiabatically as the jet expands outward. We find that the initial energy distributions of the protons and electrons do not have any appreciable effect on the photon peak energy {E}γ ,{peak} and the power-law spectrum above {E}γ ,{peak}. The Coulomb interaction between the electrons and the protons does not affect the output photon spectrum significantly as the energy of the electrons is elevated only marginally. {E}γ ,{peak} and the spectral indices for the low- and high-energy power-law tails of the photon spectrum remain practically unchanged even with electron-proton coupling. Increasing the initial optical depth {τ }{in} results in a slightly shallower photon spectrum below {E}γ ,{peak} and fewer photons at the high-energy tail, although {f}ν \\propto {ν }-0.5 above {E}γ ,{peak} and up to ∼1 MeV, independent of {τ }{in}. We find that {E}γ ,{peak} determines the peak energy and the shape of the output photon spectrum. Finally, we find that our simulation results are quite sensitive to {N}γ /{N}{{e}}, for {N}{{e}}=3× {10}3. For almost all our simulations, we obtain an output photon spectrum with a power-law tail above {E}γ ,{peak} extending up to ∼1 MeV.

Particle acceleration and plasma dynamics during magnetic reconnection in the magnetically dominated regime

DOE PAGES

Guo, Fan; Liu, Yi -Hsin; Daughton, William; ...

2015-06-17

Magnetic reconnection is thought to be the driver for many explosive phenomena in the universe. The energy release and particle acceleration during reconnection have been proposed as a mechanism for producing high-energy emissions and cosmic rays. We carry out two- and three-dimensional (3D) kinetic simulations to investigate relativistic magnetic reconnection and the associated particle acceleration. The simulations focus on electron–positron plasmas starting with a magnetically dominated, force-free current sheet (σ ≡ B 2 / (4πn em ec 2) >> 1). For this limit, we demonstrate that relativistic reconnection is highly efficient at accelerating particles through a first-order Fermi process accomplishedmore » by the curvature drift of particles along the electric field induced by the relativistic flows. This mechanism gives rise to the formation of hard power-law spectra f α (γ - 1) -p and approaches p = 1 for sufficiently large σ and system size. Eventually most of the available magnetic free energy is converted into nonthermal particle kinetic energy. An analytic model is presented to explain the key results and predict a general condition for the formation of power-law distributions. The development of reconnection in these regimes leads to relativistic inflow and outflow speeds and enhanced reconnection rates relative to nonrelativistic regimes. In the 3D simulation, the interplay between secondary kink and tearing instabilities leads to strong magnetic turbulence, but does not significantly change the energy conversion, reconnection rate, or particle acceleration. This paper suggests that relativistic reconnection sites are strong sources of nonthermal particles, which may have important implications for a variety of high-energy astrophysical problems.« less

Simulations of Beam Optics and Bremsstrahlung for High Intensity and Brightness Channeling Radiation

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

Hyun, J.; Piot, P.; Sen, T.

2018-04-12

This paper presents X-ray spectra of channeling radiation expected at the FAST (Fermi Accelerator Science and Technology) facility in Fermilab. Our purpose is to produce high brightness quasi-monochromatic X-rays in an energy range from 40 keV to 110 keV. We will use a diamond crystal and low emittance electrons with an energy of around 43 MeV. The quality of emitted X-rays depends on parameters of the electron beam at the crystal. We present simulations of the beam optics for high brightness and high yield operations for a range of bunch charges. We estimate the X-ray spectra including bremsstrahlung background. Wemore » discuss how the electron beam distributions after the diamond crystal are affected by channeling. We discuss an X-ray detector system to avoid pile-up effects during high charge operations.« less

Simulations of Beam Optics and Bremsstrahlung for High Intensity and Brightness Channeling Radiation

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

Hyun, J.; Piot, P.; Sen, T.

This paper presents X-ray spectra of channeling radiation expected at the FAST (Fermi Accelerator Science and Technology) facility in Fermilab. Our purpose is to produce high brightness quasi-monochromatic X-rays in an energy range from 40 keV to 110 keV. We will use a diamond crystal and low emittance electrons with an energy of around 43 MeV. The quality of emitted X-rays depends on parameters of the electron beam at the crystal. We present simulations of the beam optics for high brightness and high yield operations for a range of bunch charges. We estimate the X-ray spectra including bremsstrahlung background. Wemore » discuss how the electron beam distributions after the diamond crystal are affected by channeling. Here, we discuss an X-ray detector system to avoid pile-up effects during high charge operations.« less

Simulations of Beam Optics and Bremsstrahlung for High Intensity and Brightness Channeling Radiation

DOE PAGES

Hyun, J.; Piot, P.; Sen, T.

2018-06-14

This paper presents X-ray spectra of channeling radiation expected at the FAST (Fermi Accelerator Science and Technology) facility in Fermilab. Our purpose is to produce high brightness quasi-monochromatic X-rays in an energy range from 40 keV to 110 keV. We will use a diamond crystal and low emittance electrons with an energy of around 43 MeV. The quality of emitted X-rays depends on parameters of the electron beam at the crystal. We present simulations of the beam optics for high brightness and high yield operations for a range of bunch charges. We estimate the X-ray spectra including bremsstrahlung background. Wemore » discuss how the electron beam distributions after the diamond crystal are affected by channeling. Here, we discuss an X-ray detector system to avoid pile-up effects during high charge operations.« less

Particle-in-cell simulation of x-ray wakefield acceleration and betatron radiation in nanotubes

DOE PAGES

Zhang, Xiaomei; Tajima, Toshiki; Farinella, Deano; ...

2016-10-18

Though wakefield acceleration in crystal channels has been previously proposed, x-ray wakefield acceleration has only recently become a realistic possibility since the invention of the single-cycled optical laser compression technique. We investigate the acceleration due to a wakefield induced by a coherent, ultrashort x-ray pulse guided by a nanoscale channel inside a solid material. By two-dimensional particle-in-cell computer simulations, we show that an acceleration gradient of TeV/cm is attainable. This is about 3 orders of magnitude stronger than that of the conventional plasma-based wakefield accelerations, which implies the possibility of an extremely compact scheme to attain ultrahigh energies. In additionmore » to particle acceleration, this scheme can also induce the emission of high energy photons at ~O(10–100) MeV. Here, our simulations confirm such high energy photon emissions, which is in contrast with that induced by the optical laser driven wakefield scheme. In addition to this, the significantly improved emittance of the energetic electrons has been discussed.« less

Effect of Accessory Power Take-off Variation on a Turbofan Engine Performance

DTIC Science & Technology

2012-09-26

amount of energy from the low pressure spool shaft. A high bypass turbofan engine was modeled using the Numerical Propulsion System Simulation ( NPSS ...4 II.2 Power Extraction Techniques ..........................................................................8 II.3 NPSS ...Methodology and Simulation Setup ...........................................................................25 III.1 Engine NPSS Model

THE FIRST FERMI IN A HIGH ENERGY NUCLEAR COLLISION.

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

KRASNITZ,A.

1999-08-09

At very high energies, weak coupling, non-perturbative methods can be used to study classical gluon production in nuclear collisions. One observes in numerical simulations that after an initial formation time, the produced partons are on shell, and their subsequent evolution can be studied using transport theory. At the initial formation time, a simple non-perturbative relation exists between the energy and number densities of the produced partons, and a scale determined by the saturated parton density in the nucleus.

A parallel interaction potential approach coupled with the immersed boundary method for fully resolved simulations of deformable interfaces and membranes

NASA Astrophysics Data System (ADS)

Spandan, Vamsi; Meschini, Valentina; Ostilla-Mónico, Rodolfo; Lohse, Detlef; Querzoli, Giorgio; de Tullio, Marco D.; Verzicco, Roberto

2017-11-01

In this paper we show and discuss how the deformation dynamics of closed liquid-liquid interfaces (for example drops and bubbles) can be replicated with use of a phenomenological interaction potential model. This new approach to simulate liquid-liquid interfaces is based on the fundamental principle of minimum potential energy where the total potential energy depends on the extent of deformation of a spring network distributed on the surface of the immersed drop or bubble. Simulating liquid-liquid interfaces using this model require computing ad-hoc elastic constants which is done through a reverse-engineered approach. The results from our simulations agree very well with previous studies on the deformation of drops in standard flow configurations such as a deforming drop in a shear flow or cross flow. The interaction potential model is highly versatile, computationally efficient and can be easily incorporated into generic single phase fluid solvers to also simulate complex fluid-structure interaction problems. This is shown by simulating flow in the left ventricle of the heart with mechanical and natural mitral valves where the imposed flow, motion of ventricle and valves dynamically govern the behaviour of each other. Results from these simulations are compared with ad-hoc in-house experimental measurements. Finally, we present a simple and easy to implement parallelisation scheme, as high performance computing is unavoidable when studying large scale problems involving several thousands of simultaneously deforming bodies in highly turbulent flows.

Status of the EDDA experiment at COSY

NASA Astrophysics Data System (ADS)

Scobel, W.; EDDA Collaboration; Bisplinghoff, J.; Bollmann, R.; Cloth, P.; Dohrmann, F.; Dorner, G.; Drüke, V.; Ernst, J.; Eversheim, P. D.; Filges, D.; Gasthuber, M.; Gebel, R.; Groß, A.; Groß-Hardt, R.; Hinterberger, F.; Jahn, R.; Lahr, U.; Langkau, R.; Lippert, G.; Mayer-Kuckuk, T.; Maschuw, R.; Mertler, G.; Metsch, B.; Mosel, F.; Paetz gen Schieck, H.; Petry, H. R.; Prasuhn, D.; von Przewoski, B.; Rohdjeß, H.; Rosendaal, D.; von Rossen, P.; Scheid, H.; Schirm, N.; Schwandt, F.; Stein, H.; Theis, D.; Weber, J.; Wiedmann, W.; Woller, K.; Ziegler, R.

1993-07-01

The EDDA experiment is designed to study p + p excitation functions with high energy resolution and narrow step size in the kinetic energy range from 250 MeV to 2500 MeV at the Cooler Synchrotron COSY. Measurements during the accelertion phase in conjunction with internal targets will allow to achieve a fast and precise energy variation. Prototypes of the detector elements and the fiber target have been extensively tested with proton and electron beams; the detector performance and trigger efficiency have been studied in Monte Carlo simulations. In this contribution, results concerning detector design, prototype studies, Monte Carlo simulations and the anticipated detector resolutions will be reported.

Energy scavenging using piezoelectric sensors to power in pavement intelligent vehicle detection systems

NASA Astrophysics Data System (ADS)

Parhad, Ashutosh

Intelligent transportation systems use in-pavement inductive loop sensors to collect real time traffic data. This method is very expensive in terms of installation and maintenance. Our research is focused on developing advanced algorithms capable of generating high amounts of energy that can charge a battery. This electromechanical energy conversion is an optimal way of energy scavenging that makes use of piezoelectric sensors. The power generated is sufficient to run the vehicle detection module that has several sensors embedded together. To achieve these goals, we have developed a simulation module using software's like LabVIEW and Multisim. The simulation module recreates a practical scenario that takes into consideration vehicle weight, speed, wheel width and frequency of the traffic.

Low Li+ Insertion Barrier Carbon for High Energy Efficient Lithium-Ion Capacitor.

PubMed

Lee, Wee Siang Vincent; Huang, Xiaolei; Tan, Teck Leong; Xue, Jun Min

2018-01-17

Lithium-ion capacitor (LIC) is an attractive energy-storage device (ESD) that promises high energy density at moderate power density. However, the key challenge in its design is the low energy efficient negative electrode, which barred the realization of such research system in fulfilling the current ESD technological inadequacy due to its poor overall energy efficiency. Large voltage hysteresis is the main issue behind high energy density alloying/conversion-type materials, which reduces the electrode energy efficiency. Insertion-type material though averted in most research due to the low capacity remains to be highly favorable in commercial application due to its lower voltage hysteresis. To further reduce voltage hysteresis and increase capacity, amorphous carbon with wider interlayer spacing has been demonstrated in the simulation result to significantly reduce Li + insertion barrier. Hence, by employing such amorphous carbon, together with disordered carbon positive electrode, a high energy efficient LIC with round-trip energy efficiency of 84.3% with a maximum energy density of 133 Wh kg -1 at low power density of 210 W kg -1 can be achieved.

Novel Atmospheric and Sea State Modeling in Ocean Energy Applications

NASA Astrophysics Data System (ADS)

Kallos, George; Galanis, George; Kalogeri, Christina; Larsen, Xiaoli Guo

2013-04-01

The rapidly increasing use of renewable energy sources poses new challenges for the research and technological community today. The integration of the, usually, highly variable wind and wave energy amounts into the general grid, the optimization of energy transition and the forecast of extreme values that could lead to instabilities and failures of the system can be listed among them. In the present work, novel methodologies based on state of the art numerical wind/wave simulation systems and advanced statistical techniques addressing such type of problems are discussed. In particular, extremely high resolution modeling systems simulating the atmospheric and sea state conditions with spatial resolution of 100 meters or less and temporal discretization of a few seconds are utilized in order to simulate in the most detailed way the combined wind-wave energy potential at offshore sites. In addition, a statistical analysis based on a variety of mean and variation measures as well as univariate and bivariate probability distributions is used for the estimation of the variability of the power potential revealing the advantages of the use of combined forms of energy by offshore platforms able to produce wind and wave power simultaneously. The estimation and prediction of extreme wind/wave conditions - a critical issue both for site assessment and infrastructure maintenance - is also studied by means of the 50-year return period over areas with increased power potential. This work has been carried out within the framework of the FP7 project MARINA Platform (http://www.marina-platform.info/index.aspx).

MAGNETIC-ISLAND CONTRACTION AND PARTICLE ACCELERATION IN SIMULATED ERUPTIVE SOLAR FLARES

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

Guidoni, S. E.; DeVore, C. R.; Karpen, J. T.

The mechanism that accelerates particles to the energies required to produce the observed high-energy impulsive emission in solar flares is not well understood. Drake et al. proposed a mechanism for accelerating electrons in contracting magnetic islands formed by kinetic reconnection in multi-layered current sheets (CSs). We apply these ideas to sunward-moving flux ropes (2.5D magnetic islands) formed during fast reconnection in a simulated eruptive flare. A simple analytic model is used to calculate the energy gain of particles orbiting the field lines of the contracting magnetic islands in our ultrahigh-resolution 2.5D numerical simulation. We find that the estimated energy gainsmore » in a single island range up to a factor of five. This is higher than that found by Drake et al. for islands in the terrestrial magnetosphere and at the heliopause, due to strong plasma compression that occurs at the flare CS. In order to increase their energy by two orders of magnitude and plausibly account for the observed high-energy flare emission, the electrons must visit multiple contracting islands. This mechanism should produce sporadic emission because island formation is intermittent. Moreover, a large number of particles could be accelerated in each magnetohydrodynamic-scale island, which may explain the inferred rates of energetic-electron production in flares. We conclude that island contraction in the flare CS is a promising candidate for electron acceleration in solar eruptions.« less

Simulation of Shock-Shock Interaction in Parsec-Scale Jets

NASA Astrophysics Data System (ADS)

Fromm, Christian M.; Perucho, Manel; Ros, Eduardo; Mimica, Petar; Savolainen, Tuomas; Lobanov, Andrei P.; Zensus, J. Anton

The analysis of the radio light curves of the blazar CTA 102 during its 2006 flare revealed a possible interaction between a standing shock wave and a traveling one. In order to better understand this highly non-linear process, we used a relativistic hydrodynamic code to simulate the high energy interaction and its related emission. The calculated synchrotron emission from these simulations showed an increase in turnover flux density, Sm, and turnover frequency, νm, during the interaction and decrease to its initial values after the passage of the traveling shock wave.

A hybrid reconfigurable solar and wind energy system

NASA Astrophysics Data System (ADS)

Gadkari, Sagar A.

We study the feasibility of a novel hybrid solar-wind hybrid system that shares most of its infrastructure and components. During periods of clear sunny days the system will generate electricity from the sun using a parabolic concentrator. The concentrator is formed by individual mirror elements and focuses the light onto high intensity vertical multi-junction (VMJ) cells. During periods of high wind speeds and at night, the same concentrator setup will be reconfigured to channel the wind into a wind turbine which will be used to harness wind energy. In this study we report on the feasibility of this type of solar/wind hybrid energy system. The key mechanisms; optics, cooling mechanism of VMJ cells and air flow through the system were investigated using simulation tools. The results from these simulations, along with a simple economic analysis giving the levelized cost of energy for such a system are presented. An iterative method of design refinement based on the simulation results was used to work towards a prototype design. The levelized cost of the system achieved in the economic analysis shows the system to be a good alternative for a grid isolated site and could be used as a standalone system in regions of lower demand. The new approach to solar wind hybrid system reported herein will pave way for newer generation of hybrid systems that share common infrastructure in addition to the storage and distribution of energy.

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

PubMed

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

2014-11-01

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

Exploring the protein folding free energy landscape: coupling replica exchange method with P3ME/RESPA algorithm.

PubMed

Zhou, Ruhong

2004-05-01

A highly parallel replica exchange method (REM) that couples with a newly developed molecular dynamics algorithm particle-particle particle-mesh Ewald (P3ME)/RESPA has been proposed for efficient sampling of protein folding free energy landscape. The algorithm is then applied to two separate protein systems, beta-hairpin and a designed protein Trp-cage. The all-atom OPLSAA force field with an explicit solvent model is used for both protein folding simulations. Up to 64 replicas of solvated protein systems are simulated in parallel over a wide range of temperatures. The combined trajectories in temperature and configurational space allow a replica to overcome free energy barriers present at low temperatures. These large scale simulations reveal detailed results on folding mechanisms, intermediate state structures, thermodynamic properties and the temperature dependences for both protein systems.

SUNREL Energy Simulation Software | Buildings | NREL

Science.gov Websites

SUNREL Energy Simulation Software SUNREL Energy Simulation Software SUNREL® is a hourly building energy simulation program that aids in the design of small energy-efficient buildings where the loads are

Complex behaviour in complex terrain - Modelling bird migration in a high resolution wind field across mountainous terrain to simulate observed patterns.

PubMed

Aurbach, Annika; Schmid, Baptiste; Liechti, Felix; Chokani, Ndaona; Abhari, Reza

2018-06-03

Crossing of large ecological barriers, such as mountains, is in terms of energy considered to be a demanding and critical step during bird migration. Besides forming a geographical barrier, mountains have a profound impact on the resulting wind flow. We use a novel framework of mathematical models to investigate the influences of wind and topography on nocturnal passerine bird behaviour, and to assess the energy costs for different flight strategies for crossing the Jura Mountains. The mathematical models include three biological models of bird behaviour: i) wind drift compensation; ii) adaptation of flight height for favourable winds; and, iii) avoidance of obstacles (cross over and/or circumvention of an obstacle following a minimum energy expenditure strategy), which are assessed separately and in combination. Further, we use a mesoscale weather model for high-resolution predictions of the wind fields. We simulate the broad front nocturnal passerine migration for autumn nights with peak migration intensities. The bird densities retrieved from a weather radar are used as the initial intensities and to specify the vertical distributions of the simulated birds. It is shown that migration over complex terrain represents the most expensive flight option in terms of energy expenditure, and wind is seen to be the main factor that influences the energy expenditure in the bird's preferred flight direction. Further, the combined effects of wind and orography lead to a high concentration of migratory birds within the favourable wind conditions of the Swiss lowlands and north of the Jura Mountains. Copyright © 2018 Elsevier Ltd. All rights reserved.

Laser acceleration of electrons to giga-electron-volt energies using highly charged ions.

PubMed

Hu, S X; Starace, Anthony F

2006-06-01

The recent proposal to use highly charged ions as sources of electrons for laser acceleration [S. X. Hu and A. F. Starace, Phys. Rev. Lett. 88, 245003 (2002)] is investigated here in detail by means of three-dimensional, relativistic Monte Carlo simulations for a variety of system parameters, such as laser pulse duration, ionic charge state, and laser focusing spot size. Realistic laser focusing effects--e.g., the existence of longitudinal laser field components-are taken into account. Results of spatial averaging over the laser focus are also presented. These numerical simulations show that the proposed scheme for laser acceleration of electrons from highly charged ions is feasible with current or near-future experimental conditions and that electrons with GeV energies can be obtained in such experiments.

Correlation of high energy muons with primary composition in extensive air shower

NASA Technical Reports Server (NTRS)

Chou, C.; Higashi, S.; Hiraoka, N.; Ozaki, S.; Sato, T.; Suwada, T.; Takahasi, T.; Umeda, H.

1985-01-01

An experimental investigation of high energy muons above 200 GeV in extensive air showers has been made for studying high energy interaction and primary composition of cosmic rays of energies in the range 10 to the 14th power approx. 10 to the 15th power eV. The muon energies are estimated from the burst sizes initiated by the muons in the rock, which are measured by four layers of proportional counters, each of area 5 x 2.6 sq m, placed at 30 m.w.e. deep, Funasaka tunnel vertically below the air shower array. These results are compared with Monte Carlo simulations based on the scaling model and the fireball model for two primary compositions, all proton and mixed.

Generation of extremely low frequency chorus in Van Allen radiation belts

NASA Astrophysics Data System (ADS)

Xiao, Fuliang; Liu, Si; Tao, Xin; Su, Zhenpeng; Zhou, Qinghua; Yang, Chang; He, Zhaoguo; He, Yihua; Gao, Zhonglei; Baker, D. N.; Spence, H. E.; Reeves, G. D.; Funsten, H. O.; Blake, J. B.

2017-03-01

Recent studies have shown that chorus can efficiently accelerate the outer radiation belt electrons to relativistic energies. Chorus, previously often observed above 0.1 equatorial electron gyrofrequency fce, was generated by energetic electrons originating from Earth's plasma sheet. Chorus below 0.1 fce has seldom been reported until the recent data from Van Allen Probes, but its origin has not been revealed so far. Because electron resonant energy can approach the relativistic level at extremely low frequency, relativistic effects should be considered in the formula for whistler mode wave growth rate. Here we report high-resolution observations during the 14 October 2014 small storm and firstly demonstrate, using a fully relativistic simulation, that electrons with the high-energy tail population and relativistic pitch angle anisotropy can provide free energy sufficient for generating chorus below 0.1 fce. The simulated wave growth displays a very similar pattern to the observations. The current results can be applied to Jupiter, Saturn, and other magnetized planets.

Free-energy landscape of a hyperstable RNA tetraloop

PubMed Central

Miner, Jacob C.; Chen, Alan A.; García, Angel E.

2016-01-01

We report the characterization of the energy landscape and the folding/unfolding thermodynamics of a hyperstable RNA tetraloop obtained through high-performance molecular dynamics simulations at microsecond timescales. Sampling of the configurational landscape is conducted using temperature replica exchange molecular dynamics over three isochores at high, ambient, and negative pressures to determine the thermodynamic stability and the free-energy landscape of the tetraloop. The simulations reveal reversible folding/unfolding transitions of the tetraloop into the canonical A-RNA conformation and the presence of two alternative configurations, including a left-handed Z-RNA conformation and a compact purine Triplet. Increasing hydrostatic pressure shows a stabilizing effect on the A-RNA conformation and a destabilization of the left-handed Z-RNA. Our results provide a comprehensive description of the folded free-energy landscape of a hyperstable RNA tetraloop and highlight the significant advances of all-atom molecular dynamics in describing the unbiased folding of a simple RNA secondary structure motif. PMID:27233937

Development and prototype testing of MgCl 2 /graphite foam latent heat thermal energy storage system

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

Singh, Dileep; Yu, Wenhua; Zhao, Weihuan

Composites of graphite foam infiltrated with a magnesium chloride phase-change material have been developed as high-temperature thermal energy storage media for concentrated solar power applications. This storage medium provides a high thermal energy storage density, a narrow operating temperature range, and excellent heat transfer characteristics. In this study, experimental investigations were conducted on laboratory-scale prototypes with magnesium chloride/graphite foam composite as the latent heat thermal energy storage system. Prototypes were designed and built to monitor the melt front movement during the charging/discharging tests. A test loop was built to ensure the charging/discharging of the prototypes at temperatures > 700 degreesmore » C. Repeated thermal cycling experiments were carried out on the fabricated prototypes, and the experimental temperature profiles were compared to the predicted results from numerical simulations using COMSOL Multiphysics software. Experimental results were found to be in good agreement with the simulations to validate the thermal models.« less

Fast computation of high energy elastic collision scattering angle for electric propulsion plume simulation

NASA Astrophysics Data System (ADS)

Araki, Samuel J.

2016-11-01

In the plumes of Hall thrusters and ion thrusters, high energy ions experience elastic collisions with slow neutral atoms. These collisions involve a process of momentum exchange, altering the initial velocity vectors of the collision pair. In addition to the momentum exchange process, ions and atoms can exchange electrons, resulting in slow charge-exchange ions and fast atoms. In these simulations, it is particularly important to accurately perform computations of ion-atom elastic collisions in determining the plume current profile and assessing the integration of spacecraft components. The existing models are currently capable of accurate calculation but are not fast enough such that the calculation can be a bottleneck of plume simulations. This study investigates methods to accelerate an ion-atom elastic collision calculation that includes both momentum- and charge-exchange processes. The scattering angles are pre-computed through a classical approach with ab initio spin-orbit free potential and are stored in a two-dimensional array as functions of impact parameter and energy. When performing a collision calculation for an ion-atom pair, the scattering angle is computed by a table lookup and multiple linear interpolations, given the relative energy and randomly determined impact parameter. In order to further accelerate the calculations, the number of collision calculations is reduced by properly defining two cut-off cross-sections for the elastic scattering. In the MCC method, the target atom needs to be sampled; however, it is confirmed that initial target atom velocity does not play a significant role in typical electric propulsion plume simulations such that the sampling process is unnecessary. With these implementations, the computational run-time to perform a collision calculation is reduced significantly compared to previous methods, while retaining the accuracy of the high fidelity models.

Predicting growth of graphene nanostructures using high-fidelity atomistic simulations

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

McCarty, Keven F.; Zhou, Xiaowang; Ward, Donald K.

2015-09-01

In this project we developed t he atomistic models needed to predict how graphene grows when carbon is deposited on metal and semiconductor surfaces. We first calculated energies of many carbon configurations using first principles electronic structure calculations and then used these energies to construct an empirical bond order potentials that enable s comprehensive molecular dynamics simulation of growth. We validated our approach by comparing our predictions to experiments of graphene growth on Ir, Cu and Ge. The robustness of ou r understanding of graphene growth will enable high quality graphene to be grown on novel substrates which will expandmore » the number of potential types of graphene electronic devices.« less

Test of Hadronic Interaction Models with the KASCADE Hadron Calorimeter

NASA Astrophysics Data System (ADS)

Milke, J.; KASCADE Collaboration

The interpretation of extensive air shower (EAS) measurements often requires the comparison with EAS simulations based on high-energy hadronic interaction models. These interaction models have to extrapolate into kinematical regions and energy ranges beyond the limit of present accelerators. Therefore, it is necessary to test whether these models are able to describe the EAS development in a consistent way. By measuring simultaneously the hadronic, electromagnetic, and muonic part of an EAS the experiment KASCADE offers best facilities for checking the models. For the EAS simulations the program CORSIKA with several hadronic event generators implemented is used. Different hadronic observables, e.g. hadron number, energy spectrum, lateral distribution, are investigated, as well as their correlations with the electromagnetic and muonic shower size. By comparing measurements and simulations the consistency of the description of the EAS development is checked. First results with the new interaction model NEXUS and the version II.5 of the model DPMJET, recently included in CORSIKA, are presented and compared with QGSJET simulations.

Perturbative expansions from Monte Carlo simulations at weak coupling: Wilson loops and the static-quark self-energy

NASA Astrophysics Data System (ADS)

Trottier, H. D.; Shakespeare, N. H.; Lepage, G. P.; MacKenzie, P. B.

2002-05-01

Perturbative coefficients for Wilson loops and the static-quark self-energy are extracted from Monte Carlo simulations at weak coupling. The lattice volumes and couplings are chosen to ensure that the lattice momenta are all perturbative. Twisted boundary conditions are used to eliminate the effects of lattice zero modes and to suppress nonperturbative finite-volume effects due to Z(3) phases. Simulations of the Wilson gluon action are done with both periodic and twisted boundary conditions, and over a wide range of lattice volumes (from 34 to 164) and couplings (from β~9 to β~60). A high precision comparison is made between the simulation data and results from finite-volume lattice perturbation theory. The Monte Carlo results are shown to be in excellent agreement with perturbation theory through second order. New results for third-order coefficients for a number of Wilson loops and the static-quark self-energy are reported.

Modeling and simulation of consumer response to dynamic pricing.

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

Valenzuela, J.; Thimmapuram, P.; Kim, J

2012-08-01

Assessing the impacts of dynamic-pricing under the smart grid concept is becoming extremely important for deciding its full deployment. In this paper, we develop a model that represents the response of consumers to dynamic pricing. In the model, consumers use forecasted day-ahead prices to shift daily energy consumption from hours when the price is expected to be high to hours when the price is expected to be low while maintaining the total energy consumption as unchanged. We integrate the consumer response model into the Electricity Market Complex Adaptive System (EMCAS). EMCAS is an agent-based model that simulates restructured electricity markets.more » We explore the impacts of dynamic-pricing on price spikes, peak demand, consumer energy bills, power supplier profits, and congestion costs. A simulation of an 11-node test network that includes eight generation companies and five aggregated consumers is performed for a period of 1 month. In addition, we simulate the Korean power system.« less

Simulation studies on the standing and traveling wave thermoacoustic prime movers

NASA Astrophysics Data System (ADS)

Skaria, Mathew; Rasheed, K. K. Abdul; Shafi, K. A.; Kasthurirengan, S.; Behera, Upendra

2014-01-01

Thermoacoustic systems have been a focus of recent research due to its structural simplicity, high reliability due to absence of moving parts, and can be driven by low grade energy such as fuel, gas, solar energy, waste heat etc. There has been extensive research on both standing wave and traveling wave systems. Towards the development of such systems, simulations can be carried out by several methods such as (a) solving the energy equation, (b) enthalpy flow model, (c) DeltaEC, a free software available from LANL, USA (d) Computational Fluid Dynamics (CFD) etc. We present here the simulation studies of standing wave and traveling wave thermoacoustic prime movers using CFD and DeltaEC. The CFD analysis is carried out using Fluent 6.3.26, incorporating the necessary boundary conditions with different working fluids at different operating pressures. The results obtained by CFD are compared with those obtained using DeltaEC. Also, the CFD simulation of the thermoacoustically driven refrigerator is presented.

Use of CMIP3 simulations to estimate the changes of temperature indicators over France and Europe during the 21st century

NASA Astrophysics Data System (ADS)

Leboucher, V.; Couillaux, A.; Parey, S.; Fil, C.

2007-12-01

Projections of changes in temperature are essential to assess the impact of climate change on the energy supply sector as heating and cooling, energy demand highly depends on temperature. A selection of temperature indicators and their changes are examined for several simulations using SRES Emission Scenario A2 from the CMIP3 archive. We compare the present day simulated indicators to those in European Center for Medium-Range Weather Forecasts (ECMWF) ERA40 reanalysis The results are analysed for six areas over Europe and two time periods during the 21st century. We focus our study on changes in number and duration of hot and cold events and on changes in heating degree-days and cooling degree-days, which are commonly used to estimate the weather-related variations in energy consumption. Results are presented for the different models with some comparisons to the regional model simulations from the European PRUDENCE project to evaluate uncertainties.

Simulation studies on the standing and traveling wave thermoacoustic prime movers

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

Skaria, Mathew; Rasheed, K. K. Abdul; Shafi, K. A.

Thermoacoustic systems have been a focus of recent research due to its structural simplicity, high reliability due to absence of moving parts, and can be driven by low grade energy such as fuel, gas, solar energy, waste heat etc. There has been extensive research on both standing wave and traveling wave systems. Towards the development of such systems, simulations can be carried out by several methods such as (a) solving the energy equation, (b) enthalpy flow model, (c) DeltaEC, a free software available from LANL, USA (d) Computational Fluid Dynamics (CFD) etc. We present here the simulation studies of standingmore » wave and traveling wave thermoacoustic prime movers using CFD and DeltaEC. The CFD analysis is carried out using Fluent 6.3.26, incorporating the necessary boundary conditions with different working fluids at different operating pressures. The results obtained by CFD are compared with those obtained using DeltaEC. Also, the CFD simulation of the thermoacoustically driven refrigerator is presented.« less

Comparison of hybrid and pure Monte Carlo shower generators on an event by event basis

NASA Astrophysics Data System (ADS)

Allen, J.; Drescher, H.-J.; Farrar, G.

SENECA is a hybrid air shower simulation written by H. Drescher that utilizes both Monte Carlo simulation and cascade equations. By using the cascade equations only in the high energy portion of the shower, where they are extremely accurate, SENECA is able to utilize the advantages in speed from the cascade equations yet still produce complete, three dimensional particle distributions at ground level. We present a comparison, on an event by event basis, of SENECA and CORSIKA, a well trusted MC simulation. By using the same first interaction in both SENECA and CORSIKA, the effect of the cascade equations can be studied within a single shower, rather than averages over many showers. Our study shows that for showers produced in this manner, SENECA agrees with CORSIKA to a very high accuracy as to densities, energies, and timing information for individual species of ground-level particles from both iron and proton primaries with energies between 1EeV and 100EeV. Used properly, SENECA produces ground particle distributions virtually indistinguishable from those of CORSIKA in a fraction of the time. For example, for a shower induced by a 40 EeV proton simulated with 10-6 thinning, SENECA is 10 times faster than CORSIKA.

The perceived value of using BIM for energy simulation

NASA Astrophysics Data System (ADS)

Lewis, Anderson M.

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

Effect of target composition on proton acceleration in ultraintense laser-thin foil interaction

NASA Astrophysics Data System (ADS)

Liu, Qingcao; Liu, Meng; Yu, Tongpu; Ding, Pengji; Liu, Zuoye; Sun, Shaohua; Liu, Xiaoliang; Lu, Xing; Guo, Zeqin; Hu, Bitao

2012-09-01

The interactions of ultraintense circularly polarized laser pulses with a mixed solid target and a double-layer target are studied by two-dimensional particle-in-cell simulations. Different carbon and proton compositions in the targets are used in the simulations. It is shown that the proton acceleration mechanisms in both targets are very sensitive to the ion density ratios between protons and carbon ions. For a mixed solid target, a relatively low proton density gives rise to monoenergetic peaks in the proton energy spectrum while a high proton density leads to a large cut-off energy and wide energy spread. With the increase of the ratio, the so-called directed-Coulomb-explosion becomes dominated over the radiation pressure. Surprisingly, for a double-layer target with a front proton layer and an ultrathin rear carbon layer, a highly monoenergetic proton beam with a peak energy of 1.7 GeV/u, an energy spread of ˜4%, and a divergency angle of 2° can be obtained, which might have diverse applications in medical therepy and proton imaging in future.

Ultra-stiff metallic glasses through bond energy density design.

PubMed

Schnabel, Volker; Köhler, Mathias; Music, Denis; Bednarcik, Jozef; Clegg, William J; Raabe, Dierk; Schneider, Jochen M

2017-07-05

The elastic properties of crystalline metals scale with their valence electron density. Similar observations have been made for metallic glasses. However, for metallic glasses where covalent bonding predominates, such as metalloid metallic glasses, this relationship appears to break down. At present, the reasons for this are not understood. Using high energy x-ray diffraction analysis of melt spun and thin film metallic glasses combined with density functional theory based molecular dynamics simulations, we show that the physical origin of the ultrahigh stiffness in both metalloid and non-metalloid metallic glasses is best understood in terms of the bond energy density. Using the bond energy density as novel materials design criterion for ultra-stiff metallic glasses, we are able to predict a Co 33.0 Ta 3.5 B 63.5 short range ordered material by density functional theory based molecular dynamics simulations with a high bond energy density of 0.94 eV Å -3 and a bulk modulus of 263 GPa, which is 17% greater than the stiffest Co-B based metallic glasses reported in literature.

MD and BCA simulations of He and H bombardment of fuzz in bcc elements

NASA Astrophysics Data System (ADS)

Klaver, T. P. C.; Zhang, S.; Nordlund, K.

2017-08-01

We present results of MD simulations of low energy He ion bombardment of low density fuzz in bcc elements. He ions can penetrate several micrometers into sparse fuzz, which allows for a sufficient He flux through it to grow the fuzz further. He kinetic energy falls off exponentially with penetration depth. A BCA code was used to carry out the same ion bombardment on the same fuzz structures as in MD simulations, but with simpler, 10 million times faster calculations. Despite the poor theoretical basis of the BCA at low ion energies, and the use of somewhat different potentials in MD and BCA calculations, the ion penetration depths predicted by BCA are only ∼12% less than those predicted by MD. The MD-BCA differences are highly systematic and trends in the results of the two methods are very similar. We have carried out more than 200 BCA calculation runs of ion bombardment of fuzz, in which parameters in the ion bombardment process were varied. For most parameters, the results show that the ion bombardment process is quite generic. The ion species (He or H), ion mass, fuzz element (W, Ta, Mo, Fe) and fuzz element lattice parameter turned out to have a modest influence on ion penetration depths at most. An off-normal angle of incidence strongly reduces the ion penetration depth. Increasing the ion energy increases the ion penetration, but the rate by which ion energy drops off at high ion energies follows the same exponential pattern as at lower energies.

Educational Resources | NREL

Science.gov Websites

for Energy Simulation Energy Simulation Games ElectroCity Environmental Science Electro Energy Simulation Games Energy Efficiency Energy Audit Conducting a School Energy Audit presentation Exploration of

A survey of modelling methods for high-fidelity wind farm simulations using large eddy simulation.

PubMed

Breton, S-P; Sumner, J; Sørensen, J N; Hansen, K S; Sarmast, S; Ivanell, S

2017-04-13

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 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 wake situations is also supplied. Some typical results for wind turbine and wind farm flows are presented to illustrate best practices for carrying out high-fidelity LES of wind farms under various atmospheric and terrain conditions.This article is part of the themed issue 'Wind energy in complex terrains'. © 2017 The Author(s).

A survey of modelling methods for high-fidelity wind farm simulations using large eddy simulation

PubMed Central

Sumner, J.; Sørensen, J. N.; Hansen, K. S.; Sarmast, S.; Ivanell, S.

2017-01-01

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 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 wake situations is also supplied. Some typical results for wind turbine and wind farm flows are presented to illustrate best practices for carrying out high-fidelity LES of wind farms under various atmospheric and terrain conditions. This article is part of the themed issue ‘Wind energy in complex terrains’. PMID:28265021

Monte Carlo solution of Boltzmann equation for a simple model of highly nonequilibrium diatomic gases: Translational rotational energy relaxation

NASA Technical Reports Server (NTRS)

Yoshikawa, K. K.

1978-01-01

The semiclassical transition probability was incorporated in the simulation for energy exchange between rotational and translational energy. The results provide details on the fundamental mechanisms of gas kinetics where analytical methods were impractical. The validity of the local Maxwellian assumption and relaxation time, rotational-translational energy transition, and a velocity analysis of the inelastic collision were discussed in detail.

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

Boldyrev, Stanislav; Perez, Jean Carlos

The complete project had two major goals — investigate MHD turbulence generated by counterpropagating Alfven modes, and study such processes in the LAPD device. In order to study MHD turbulence in numerical simulations, two codes have been used: full MHD, and reduced MHD developed specialy for this project. Quantitative numerical results are obtained through high-resolution simulations of strong MHD turbulence, performed through the 2010 DOE INCITE allocation. We addressed the questions of the spectrum of turbulence, its universality, and the value of the so-called Kolmogorov constant (the normalization coefficient of the spectrum). In these simulations we measured with unprecedented accuracymore » the energy spectra of magnetic and velocity fluctuations. We also studied the so-called residual energy, that is, the difference between kinetic and magnetic energies in turbulent fluctuations. In our analytic work we explained generation of residual energy in weak MHD turbulence, in the process of random collisions of counterpropagating Alfven waves. We then generalized these results for the case of strong MHD turbulence. The developed model explained generation of residual energy is strong MHD turbulence, and verified the results in numerical simulations. We then analyzed the imbalanced case, where more Alfven waves propagate in one direction. We found that spectral properties of the residual energy are similar for both balanced and imbalanced cases. We then compared strong MHD turbulence observed in the solar wind with turbulence generated in numerical simulations. Nonlinear interaction of Alfv´en waves has been studied in the upgraded Large Plasma Device (LAPD). We have simulated the collision of the Alfven modes in the settings close to the experiment. We have created a train of wave packets with the apltitudes closed to those observed n the experiment, and allowed them to collide. We then saw the generation of the second harmonic, resembling that observed in the experiment.« less

MAESTRO: Methods and Advanced Equipment for Simulation and Treatment in Radio-Oncology

NASA Astrophysics Data System (ADS)

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.

Laser source with high pulse energy at 3-5 μm and 8-12 μm based on nonlinear conversion in ZnGeP2

NASA Astrophysics Data System (ADS)

Lippert, Espen; Fonnum, Helge; Haakestad, Magnus W.

2014-10-01

We present a high energy infrared laser source where a Tm:fiber laser is used to pump a high-energy 2-μm cryogenically cooled Ho:YLF laser. We have achieved 550 mJ of output energy at 2.05 μm, and through non-linear conversion in ZnGeP2 generated 200 mJ in the 3-5-μm range. Using a numerical simulation tool we have also investigated a setup which should generate more than 70 mJ in the 8-12-μm range. The conversion stage uses a master-oscillator-power-amplifier architecture to enable high conversion efficiency and good beam quality.

Molecular Dynamics Simulation of Hydrogen Trapping on Sigma 5 Tungsten Grain Boundaries

NASA Astrophysics Data System (ADS)

Al-Shalash, Aws Mohammed Taha

Tungsten as a plasma facing material is the predominant contender for future Tokamak reactor environments. The interaction between the plasma particles and tungsten is crucial to be studied for successful usage and design of tungsten in the plasma facing components ensuring the reliability and longevity of the fusion reactors. The bombardment of the sigma 5 polycrystalline tungsten was modeled using the molecular dynamics simulation through the large-scale atomic/molecular massively parallel simulator (LAMMPS) code and Tersoff type interatomic potential. By simulating the operational conditions of the Tokamak reactors, the hydrogen trapping rate, implantation distribution, and bubble formation was investigated at various temperatures (300-1200 K) and various hydrogen incident energy (20-100 eV). The substrate's temperature increases the deflected H atoms, and increases the penetration depth for the ones that go through. As well, the lower temperature tungsten substrates retain more H atoms. Increasing the bombarded hydrogen's energy increases the trapping and retention rate and the depth of penetration. Another experiments were conducted to determine whether the Sigma5 grain boundary's (GB) location affects the trapping profiles in H. The findings are ranges from small effect on deflection rates at low H energies to no effect at high H energies. However, there is a considerable effect on shifting the trapping depth profile upward toward the surface when raising the GB closer to the surface. Hydrogen atoms are highly mobile on tungsten substrate, yet no bubble formation was witnessed.

Primary damage formation in bcc iron

NASA Astrophysics Data System (ADS)

Stoller, R. E.; Odette, G. R.; Wirth, B. D.

1997-11-01

Primary defect formation in bee iron has been extensively investigated using the methods of molecular dynamics (MD) and Monte Carlo (MC) simulation. This research has employed a modified version of the Finnis-Sinclair interatomic potential. MD was used in the simulation of displacement cascades with energies up to 40 keV and to examine the migration of the interstitial clusters that were observed to form in the cascade simulations. Interstitial cluster binding energies and the stable cluster configurations were determined by structural relaxation and energy minimization using a MC method with simulated annealing. Clusters containing up to 19 interstitials were examined. Taken together with the previous work, these new simulations provide a reasonably complete description of primary defect formation in iron. The results of the displacement cascade simulations have been used to characterize the energy and temperature dependence of primary defect formation in terms of two parameters: (1) the number of surviving point defects and (2) the fraction of the surviving defects that are contained in clusters. The number of surviving point defects is expressed as a fraction of the atomic displacements calculated using the secondary displacement model of Norgett-Robinson-Torrens (NRT). Although the results of the high energy simulations are generally consistent with those obtained at lower energies, two notable exceptions were observed. The first is that extensive subcascade formation at 40 keV leads to a higher defect survival fraction than would be predicted from extrapolation of the results obtained for energies up to 20 keV. The stable defect fraction obtained from the MD simulations is a smoothly decreasing function up to 20 keV. Subcascade formation leads to a slight increase in this ratio at 40 keV, where the value is about the same as at 10 keV. Secondly, the potential for a significant level of in-cascade vacancy clustering was observed. Previous cascade studies employing this potential have reported extensive interstitial clustering, but little evidence of vacancy clustering. Interstitial clusters were found to be strongly bound, with binding energies in excess of 1 eV. The larger clusters exhibited a complex, 3D structure and were composed of <111> crowdions. These clusters were observed to migrate by collective <111> translations with an activation energy on the order of 0.1 eV.

Final cooling for a high-energy high-luminosity lepton collider

NASA Astrophysics Data System (ADS)

Neuffer, D.; Sayed, H.; Acosta, J.; Hart, T.; Summers, D.

2017-07-01

A high-energy muon collider requires a "final cooling" system that reduces transverse emittance by a factor of ~ 10, while allowing the longitudinal emittance to increase. The baseline approach has low-energy transverse cooling within high-field solenoids, with strong longitudinal heating. This approach and its recent simulation are discussed. Alternative approaches, which more explicitly include emittance exchange are also presented. Round-to-flat beam transform, transverse slicing, and longitudinal bunch coalescence are possible components of an alternative approach. Wedge-based emittance exchange could provide much of the required transverse cooling with longitudinal heating. Li-lens and quadrupole focusing systems could also provide much of the required final cooling.

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

PubMed

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

2012-01-01

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

BIOCONAID System (Bionic Control of Acceleration Induced Dimming). Final Report.

ERIC Educational Resources Information Center

Rogers, Dana B.; And Others

The system described represents a new technique for enhancing the fidelity of flight simulators during high acceleration maneuvers. This technique forces the simulator pilot into active participation and energy expenditure similar to the aircraft pilot undergoing actual accelerations. The Bionic Control of Acceleration Induced Dimming (BIOCONAID)…

Design of a high temperature subsurface thermal energy storage system

NASA Astrophysics Data System (ADS)

Zheng, Qi

Solar thermal energy is taking up increasing proportions of future power generation worldwide. Thermal energy storage technology is a key method for compensating for the inherent intermittency of solar resources and solving the time mismatch between solar energy supply and electricity demand. However, there is currently no cost-effective high-capacity compact storage technology available (Bakker et al., 2008). The goal of this work is to propose a high temperature subsurface thermal energy storage (HSTES) technology and demonstrate its potential energy storage capability by developing a solar-HSTES-electricity generation system. In this work, main elements of the proposed system and their related state-of-art technologies are reviewed. A conceptual model is built to illustrate the concept, design, operating procedure and application of such a system. A numerical base model is built within the TOUGH2-EOS1 multiphase flow simulator for the evaluation of system performance. Additional models are constructed and simulations are done to identify the effect of different operational and geological influential factors on the system performance. Our work shows that when the base model is run with ten years operation of alternate injection and production processes - each for a month - with a thermal power input of 10.85 MW, about 83% of the injected thermal energy could be recovered within each working cycle from a stabilized HSTES system. After the final conversion into electrical energy, a relative (compared with the direct use of hot water) electricity generation efficiency of 73% is obtained. In a typical daily storage scenario, the simulated thermal storage efficiency could exceed 78% and the relative electricity generation efficiency is over 66% in the long run. In a seasonal storage scenario, these two efficiencies reach 69% and 53% respectively by the end of the simulation period of 10 years. Additional simulations reveal a thinner storage aquifer with a higher horizontal-to-vertical permeability ratio is favored by the storage system. A basin-shape reservoir is more favored than a flat reservoir, while a flat reservoir is better than a dome-shape reservoir. The effect of aquifer stratification is variable: it depends on the relative position of the well screen and the impermeable lenses within the reservoir. From the operational aspect, the well screen position is crucial and properly shortening the screen length can help heat recovery. The proportion of the injection/storage/recovery processes within a cycle, rather than their exact lengths, affects the storage efficiency. Reservoir preheating helps improve the energy storage efficiency for the first several cycles. However, it does not contribute much to the system performance in the long run. Simulations also indicate that buoyancy effect is of significant importance in heat distribution and the plume migration. Reducing the gravity override effect of the heat plume could be an important consideration in efficiency optimization.

Solar Simulator

NASA Astrophysics Data System (ADS)

1981-01-01

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

TGeoCad: an Interface between ROOT and CAD Systems

NASA Astrophysics Data System (ADS)

Luzzi, C.; Carminati, F.

2014-06-01

In the simulation of High Energy Physics experiment a very high precision in the description of the detector geometry is essential to achieve the required performances. The physicists in charge of Monte Carlo Simulation of the detector need to collaborate efficiently with the engineers working at the mechanical design of the detector. Often, this collaboration is made hard by the usage of different and incompatible software. ROOT is an object-oriented C++ framework used by physicists for storing, analyzing and simulating data produced by the high-energy physics experiments while CAD (Computer-Aided Design) software is used for mechanical design in the engineering field. The necessity to improve the level of communication between physicists and engineers led to the implementation of an interface between the ROOT geometrical modeler used by the virtual Monte Carlo simulation software and the CAD systems. In this paper we describe the design and implementation of the TGeoCad Interface that has been developed to enable the use of ROOT geometrical models in several CAD systems. To achieve this goal, the ROOT geometry description is converted into STEP file format (ISO 10303), which can be imported and used by many CAD systems.

Core heat convection in NSTX-U via modification of electron orbits by high frequency Alfvén eigenmodes

NASA Astrophysics Data System (ADS)

Crocker, N. A.; Tritz, K.; White, R. B.; Fredrickson, E. D.; Gorelenkov, N. N.; NSTX-U Team

2015-11-01

New simulation results demonstrate that high frequency compressional (CAE) and global (GAE) Alfvén eigenmodes cause radial convection of electrons, with implications for particle and energy confinement, as well as electric field formation in NSTX-U. Simulations of electron orbits in the presence of multiple experimentally determined CAEs and GAEs, using the gyro-center code ORBIT, have revealed substantial convective transport, in addition to the expected diffusion via orbit stochastization. These results advance understanding of anomalous core energy transport expected in high performance, beam-heated NSTX-U plasmas. The simulations make use of experimentally determined density perturbation (δn) amplitudes and mode structures obtained by inverting measurements from 16 a channel reflectometer array using a synthetic diagnostic. Combined with experimentally determined mode polarizations (i.e. CAE or GAE), the δn are used to estimate the ExB displacements for use in ORBIT. Preliminary comparison of the simulation results with transport modeling by TRANSP indicate that the convection is currently underestimated. Supported by US DOE Contracts DE-SC0011810, DE-FG02-99ER54527 & DE-AC02-09CH11466.

High-Fidelity Simulations of Electrically-Charged Atomizing Diesel-Type Jets

NASA Astrophysics Data System (ADS)

Gaillard, Benoit; Owkes, Mark; van Poppel, Bret

2015-11-01

Combustion of liquid fuels accounts for over a third of the energy usage today. Improving efficiency of combustion systems is critical to meet the energy needs while limiting environmental impacts. Additionally, a shift away from traditional fossil fuels to bio-derived alternatives requires fuel injection systems that can atomize fuels with a wide range of properties. In this work, the potential benefits of electrically-charged atomization is investigated using numerical simulations. Particularly, the electrostatic forces on the hydrodynamic jet are quantified and the impact of the forces is analyzed by comparing simulations of Diesel-type jets at realistic flow conditions. The simulations are performed using a state-of-the-art numerical framework that globally conserves mass, momentum, and the electric charge density even at the gas-liquid interface where discontinuities exist.

Neutron kinetics in moderators and SNM detection through epithermal-neutron-induced fissions

NASA Astrophysics Data System (ADS)

Gozani, Tsahi; King, Michael J.

2016-01-01

Extension of the well-established Differential Die Away Analysis (DDAA) into a faster time domain, where more penetrating epithermal neutrons induce fissions, is proposed and demonstrated via simulations and experiments. In the proposed method the fissions stimulated by thermal, epithermal and even higher-energy neutrons are measured after injection of a narrow pulse of high-energy 14 MeV (d,T) or 2.5 MeV (d,D) source neutrons, appropriately moderated. The ability to measure these fissions stems from the inherent correlation of neutron energy and time ("E-T" correlation) during the process of slowing down of high-energy source neutrons in common moderating materials such as hydrogenous compounds (e.g., polyethylene), heavy water, beryllium and graphite. The kinetic behavior following injection of a delta-function-shaped pulse (in time) of 14 MeV neutrons into such moderators is studied employing MCNPX simulations and, when applicable, some simple "one-group" models. These calculations served as a guide for the design of a source moderator which was used in experiments. Qualitative relationships between slowing-down time after the pulse and the prevailing neutron energy are discussed. A laboratory system consisting of a 14 MeV neutron generator, a polyethylene-reflected Be moderator, a liquid scintillator with pulse-shape discrimination (PSD) and a two-parameter E-T data acquisition system was set up to measure prompt neutron and delayed gamma-ray fission signatures in a 19.5% enriched LEU sample. The measured time behavior of thermal and epithermal neutron fission signals agreed well with the detailed simulations. The laboratory system can readily be redesigned and deployed as a mobile inspection system for SNM in, e.g., cars and vans. A strong pulsed neutron generator with narrow pulse (<75 ns) at a reasonably high pulse frequency could make the high-energy neutron induced fission modality a realizable SNM detection technique.

Kinetic energy spectra, vertical resolution and dissipation in high-resolution atmospheric simulations.

NASA Astrophysics Data System (ADS)

Skamarock, W. C.

2017-12-01

We have performed week-long full-physics simulations with the MPAS global model at 15 km cell spacing using vertical mesh spacings of 800, 400, 200 and 100 meters in the mid-troposphere through the mid-stratosphere. We find that the horizontal kinetic energy spectra in the upper troposphere and stratosphere does not converge with increasing vertical resolution until we reach 200 meter level spacing. Examination of the solutions indicates that significant inertia-gravity waves are not vertically resolved at the lower vertical resolutions. Diagnostics from the simulations indicate that the primary kinetic energy dissipation results from the vertical mixing within the PBL parameterization and from the gravity-wave drag parameterization, with smaller but significant contributions from damping in the vertical transport scheme and from the horizontal filters in the dynamical core. Most of the kinetic energy dissipation in the free atmosphere occurs within breaking mid-latitude baroclinic waves. We will briefly review these results and their implications for atmospheric model configuration and for atmospheric dynamics, specifically that related to the dynamics associated with the mesoscale kinetic energy spectrum.

Dissociative electron attachments to ethanol and acetaldehyde: A combined experimental and simulation study

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

Wang, Xu-Dong; Xuan, Chuan-Jin; Feng, Wen-Ling

Dissociation dynamics of the temporary negative ions of ethanol and acetaldehyde formed by the low-energy electron attachments is investigated by using the anion velocity map imaging technique and ab initio molecular dynamics simulations. The momentum images of the dominant fragments O{sup −}/OH{sup −} and CH{sub 3}{sup −} are recorded, indicating the low kinetic energies of O{sup −}/OH{sup −} for ethanol while the low and high kinetic energy distributions of O{sup −} ions for acetaldehyde. The CH{sub 3}{sup −} image for acetaldehyde also shows the low kinetic energy. With help of the dynamics simulations, the fragmentation processes are qualitatively clarified. Amore » new cascade dissociation pathway to produce the slow O{sup −} ion via the dehydrogenated intermediate, CH{sub 3}CHO{sup −} (acetaldehyde anion), is proposed for the dissociative electron attachment to ethanol. After the electron attachment to acetaldehyde molecule, the slow CH{sub 3}{sup −} is produced quickly in the two-body dissociation with the internal energy redistributions in different aspects before bond cleavages.« less

First-principles calculations of the thermal stability of Ti 3SiC 2(0001) surfaces

NASA Astrophysics Data System (ADS)

Orellana, Walter; Gutiérrez, Gonzalo

2011-12-01

The energetic, thermal stability and dynamical properties of the ternary layered ceramic Ti3SiC2(0001) surface are addressed by density-functional theory calculations and molecular dynamic (MD) simulations. The equilibrium surface energy at 0 K of all terminations is contrasted with thermal stability at high temperatures, which are investigated by ab initio MD simulations in the range of 800 to 1400 °C. We find that the toplayer (sublayer) surface configurations: Si(Ti2) and Ti2(Si) show the lowest surface energies with reconstruction features for Si(Ti2). However, at high temperatures they are unstable, forming disordered structures. On the contrary, Ti1(C) and Ti2(C) despite their higher surface energies, show a remarkable thermal stability at high temperatures preserving the crystalline structures up to 1400 °C. The less stable surfaces are those terminated in C atoms, C(Ti1) and C(Ti2), which at high temperatures show surface dissociation forming amorphous TiCx structures. Two possible atomic scale mechanisms involved in the thermal stability of Ti3SiC2(0001) are discussed.

Power Hardware-in-the-Loop Testing of a Smart Distribution System

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

Mendoza Carrillo, Ismael; Breaden, Craig; Medley, Paige

This paper presents the results of the third and final phase of the National Renewable Energy Lab (NREL) INTEGRATE demonstration: Smart Distribution. For this demonstration, high penetrations of solar PV and wind energy systems were simulated in a power hardware-in-the-loop set-up using a smart distribution test feeder. Simulated and real DERs were controlled by a real-time control platform, which manages grid constraints under high clean energy deployment levels. The power HIL testing, conducted at NREL's ESIF smart power lab, demonstrated how dynamically managing DER increases the grid's hosting capacity by leveraging active network management's (ANM) safe and reliable control framework.more » Results are presented for how ANM's real-time monitoring, automation, and control can be used to manage multiple DERs and multiple constraints associated with high penetrations of DER on a distribution grid. The project also successfully demonstrated the importance of escalating control actions given how ANM enables operation of grid equipment closer to their actual physical limit in the presence of very high levels of intermittent DER.« less

Numerical Simulations of Flare-productive Active Regions: δ-sunspots, Sheared Polarity Inversion Lines, Energy Storage, and Predictions

NASA Astrophysics Data System (ADS)

Toriumi, Shin; Takasao, Shinsuke

2017-11-01

Solar active regions (ARs) that produce strong flares and coronal mass ejections (CMEs) are known to have a relatively high non-potentiality and are characterized by δ-sunspots and sheared magnetic structures. In this study, we conduct a series of flux emergence simulations from the convection zone to the corona and model four types of active regions that have been observationally suggested to cause strong flares, namely the spot-spot, spot-satellite, quadrupole, and inter-AR cases. As a result, we confirm that δ-spot formation is due to the complex geometry and interaction of emerging magnetic fields, and we find that the strong-field, high-gradient, highly sheared polarity inversion line (PIL) is created by the combined effect of the advection, stretching, and compression of magnetic fields. We show that free magnetic energy builds up in the form of a current sheet above the PIL. It is also revealed that photospheric magnetic parameters that predict flare eruptions reflect the stored free energy with high accuracy, while CME-predicting parameters indicate the magnetic relationship between flaring zones and entire ARs.

A new compact structure for a high intensity low-energy heavy-ion accelerator

NASA Astrophysics Data System (ADS)

Wang, Zhi-Jun; He, Yuan; A. Kolomiets, A.; Liu, Shu-Hui; Du, Xiao-Nan; Jia, Huan; Li, Chao; Wang, Wang-Sheng; Chen, Xi-Meng

2013-12-01

A new compact accelerating structure named Hybrid RFQ is proposed to accelerate a high-intensity low-energy heavy ion beam in HISCL (High Intensive heavy ion SuperConducting Linear accelerator), which is an injector of HIAF (Heavy Ion Advanced Research Facility). It is combined by an alternative series of acceleration gaps and RFQ sections. The proposed structure has a high accelerating ability compared with a conventional RFQ and is more compact than traditional DTLs. A Hybrid RFQ is designed to accelerate 238U34+ from 0.38 MeV/u to 1.33 MeV/u. The operation frequency is described to be 81.25 MHz at CW (continuous wave) mode. The design beam current is 1.0 mA. The results of beam dynamics and RF simulation of the Hybrid RFQ show that the structure has a good performance at the energy range for ion acceleration. The emittance growth is less than 5% in both directions and the RF power is less than 150 kW. In this paper, the results of beam dynamics and RF simulation of the Hybrid RFQ are presented.

Dynamic VMs placement for energy efficiency by PSO in cloud computing

NASA Astrophysics Data System (ADS)

Dashti, Seyed Ebrahim; Rahmani, Amir Masoud

2016-03-01

Recently, cloud computing is growing fast and helps to realise other high technologies. In this paper, we propose a hieratical architecture to satisfy both providers' and consumers' requirements in these technologies. We design a new service in the PaaS layer for scheduling consumer tasks. In the providers' perspective, incompatibility between specification of physical machine and user requests in cloud leads to problems such as energy-performance trade-off and large power consumption so that profits are decreased. To guarantee Quality of service of users' tasks, and reduce energy efficiency, we proposed to modify Particle Swarm Optimisation to reallocate migrated virtual machines in the overloaded host. We also dynamically consolidate the under-loaded host which provides power saving. Simulation results in CloudSim demonstrated that whatever simulation condition is near to the real environment, our method is able to save as much as 14% more energy and the number of migrations and simulation time significantly reduces compared with the previous works.

Platinum Alloy Tailored All-Weather Solar Cells for Energy Harvesting from Sun and Rain.

PubMed

Tang, Qunwei; Duan, Yanyan; He, Benlin; Chen, Haiyan

2016-11-07

Solar cells that can harvest energy in all weathers are promising in solving the energy crisis and environmental problems. The power outputs are nearly zero under dark conditions for state-of-the-art solar cells. To address this issue, we present herein a class of platinum alloy (PtM x , M=Ni, Fe, Co, Cu, Mo) tailored all-weather solar cells that can harvest energy from rain and realize photoelectric conversion under sun illumination. By tuning the stoichiometric Pt/M ratio and M species, the optimized solar cell yields a photoelectric conversion efficiency of 10.38 % under simulated sunlight irradiation (AM 1.5, 100 mW cm -2 ) as well as current of 3.90 μA and voltage of 115.52 μV under simulated raindrops. Moreover, the electric signals are highly dependent on the dripping velocity and the concentration of simulated raindrops along with concentrations of cation and anion. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Oxygen reduction on a Pt(111) catalyst in HT-PEM fuel cells by density functional theory

NASA Astrophysics Data System (ADS)

Sun, Hong; Li, Jie; Almheiri, Saif; Xiao, Jianyu

2017-08-01

The oxygen reduction reaction plays an important role in the performance of high-temperature proton exchange membrane (HT-PEM) fuel cells. In this study, a molecular dynamics model, which is based on the density functional theory and couples the system's energy, the exchange-correlation energy functional, the charge density distribution function, and the simplified Kohn-Sham equation, was developed to simulate the oxygen reduction reaction on a Pt(111) surface. Additionally, an electrochemical reaction system on the basis of a four-electron reaction mechanism was also developed for this simulation. The reaction path of the oxygen reduction reaction, the product structure of each reaction step and the system's energy were simulated. It is found that the first step reaction of the first hydrogen ion with the oxygen molecule is the controlling step of the overall reaction. Increasing the operating temperature speeds up the first step reaction rate and slightly decreases its reaction energy barrier. Our results provide insight into the working principles of HT-PEM fuel cells.

Simulating crop phenology in the Community Land Model and its impact on energy and carbon fluxes

NASA Astrophysics Data System (ADS)

Chen, Ming; Griffis, Tim J.; Baker, John; Wood, Jeffrey D.; Xiao, Ke

2015-02-01

A reasonable representation of crop phenology and biophysical processes in land surface models is necessary to accurately simulate energy, water, and carbon budgets at the field, regional, and global scales. However, the evaluation of crop models that can be coupled to Earth system models is relatively rare. Here we evaluated two such models (CLM4-Crop and CLM3.5-CornSoy), both implemented within the Community Land Model (CLM) framework, at two AmeriFlux corn-soybean sites to assess their ability to simulate phenology, energy, and carbon fluxes. Our results indicated that the accuracy of net ecosystem exchange and gross primary production simulations was intimately connected to the phenology simulations. The CLM4-Crop model consistently overestimated early growing season leaf area index, causing an overestimation of gross primary production, to such an extent that the model simulated a carbon sink instead of the measured carbon source for corn. The CLM3.5-CornSoy-simulated leaf area index (LAI), energy, and carbon fluxes showed stronger correlations with observations compared to CLM4-Crop. Net radiation was biased high in both models and was especially pronounced for soybeans. This was primarily caused by the positive LAI bias, which led to a positive net long-wave radiation bias. CLM4-Crop underestimated soil water content during midgrowing season in all soil layers at the two sites, which caused unrealistic water stress, especially for soybean. Future work regarding the mechanisms that drive early growing season phenology and soil water dynamics is needed to better represent crops including their net radiation balance, energy partitioning, and carbon cycle processes.

Sci-Thur AM: YIS – 07: Optimizing dual-energy x-ray parameters using a single filter for both high and low-energy images to enhance soft-tissue imaging

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

Bowman, Wesley; Sattarivand, Mike

Objective: To optimize dual-energy parameters of ExacTrac stereoscopic x-ray imaging system for lung SBRT patients Methods: Simulated spectra and a lung phantom were used to optimize filter material, thickness, kVps, and weighting factors to obtain bone subtracted dual-energy images. Spektr simulations were used to identify material in the atomic number (Z) range [3–83] based on a metric defined to separate spectrums of high and low energies. Both energies used the same filter due to time constraints of image acquisition in lung SBRT imaging. A lung phantom containing bone, soft tissue, and a tumor mimicking material was imaged with filter thicknessesmore » range [0–1] mm and kVp range [60–140]. A cost function based on contrast-to-noise-ratio of bone, soft tissue, and tumor, as well as image noise content, was defined to optimize filter thickness and kVp. Using the optimized parameters, dual-energy images of anthropomorphic Rando phantom were acquired and evaluated for bone subtraction. Imaging dose was measured with dual-energy technique using tin filtering. Results: Tin was the material of choice providing the best energy separation, non-toxicity, and non-reactiveness. The best soft-tissue-only image in the lung phantom was obtained using 0.3 mm tin and [140, 80] kVp pair. Dual-energy images of the Rando phantom had noticeable bone elimination when compared to no filtration. Dose was lower with tin filtering compared to no filtration. Conclusions: Dual-energy soft-tissue imaging is feasible using ExacTrac stereoscopic imaging system utilizing a single tin filter for both high and low energies and optimized acquisition parameters.« less

Kinetic Monte Carlo Simulation of Oxygen Diffusion in Ytterbium Disilicate

NASA Astrophysics Data System (ADS)

Good, Brian

2015-03-01

Ytterbium disilicate is of interest as a potential environmental barrier coating for aerospace applications, notably for use in next generation jet turbine engines. In such applications, the diffusion of oxygen and water vapor through these coatings is undesirable if high temperature corrosion is to be avoided. In an effort to understand the diffusion process in these materials, we have performed kinetic Monte Carlo simulations of vacancy-mediated oxygen diffusion in Ytterbium Disilicate. Oxygen vacancy site energies and diffusion barrier energies are computed using Density Functional Theory. We find that many potential diffusion paths involve large barrier energies, but some paths have barrier energies smaller than one electron volt. However, computed vacancy formation energies suggest that the intrinsic vacancy concentration is small in the pure material, with the result that the material is unlikely to exhibit significant oxygen permeability.

Atomistic simulations of materials: Methods for accurate potentials and realistic time scales

NASA Astrophysics Data System (ADS)

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. The robustness of the algorithm with respect to the only free parameter it involves is ascertained. The method is then applied to perform tensile tests on gold nanopillars on strain rates as low as 100/s, bringing out the perils of high strain-rate molecular dynamics calculations. We also calculate temperature and stress dependence of activation free energy for surface nucleation of dislocations in pristine gold nanopillars under realistic loads. While maintaining fully atomistic resolution, we reach the fraction-of-a-second time scale regime. It is found that the activation free energy depends significantly and nonlinearly on the driving force (stress or strain) and temperature, leading to very high activation entropies for surface dislocation nucleation.

Free energy functionals for polarization fluctuations: Pekar factor revisited

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

Dinpajooh, Mohammadhasan; Newton, Marshall D.; Matyushov, Dmitry V.

The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. Within dielectric continuum models, this separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom. The main qualitative prediction of Pekar’s perspective is a significant, by about a factor of two, drop of the nuclear solvation free energy compared to the total (electronic plus nuclear) free energy of solvation. The Pekar factor enters the solvent reorganization energy of electron transfer reactions and is a significant mechanistic parametermore » accounting for the solvent effect on electron transfer. Here, we study the separation of the fast and slow polarization modes in polar molecular liquids (polarizable dipolar liquids and polarizable water force fields) without relying on the continuum approximation. We derive the nonlocal free energy functional and use atomistic numerical simulations to obtain nonlocal, reciprocal space electronic and nuclear susceptibilities. A consistent transition to the continuum limit is introduced by extrapolating the results of finite-size numerical simulation to zero wavevector. The continuum nuclear susceptibility extracted from simulations is numerically close to the Pekar factor. However, we derive a new functionality involving the static and high-frequency dielectric constants. The main distinction of our approach from the traditional theories is found for the solvation free energy due to the nuclear polarization: the anticipated significant drop of its magnitude with increasing liquid polarizability does not occur. The reorganization energy of electron transfer is either nearly constant with increasing the solvent polarizability and the corresponding high-frequency dielectric constant (polarizable dipolar liquids) or actually noticeably increases (polarizable force fields of water).« less

Quantifying the Precipitation Loss of Radiation Belt Electrons during a Rapid Dropout Event

NASA Astrophysics Data System (ADS)

Pham, K. H.; Tu, W.; Xiang, Z.

2017-12-01

Relativistic electron flux in the radiation belt can drop by orders of magnitude within the timespan of hours. In this study, we used the drift-diffusion model that includes azimuthal drift and pitch angle diffusion of electrons to simulate low-altitude electron distribution observed by POES/MetOp satellites for rapid radiation belt electron dropout event occurring on May 1, 2013. The event shows fast dropout of MeV energy electrons at L>4 over a few hours, observed by the Van Allen Probes mission. By simulating the electron distributions observed by multiple POES satellites, we resolve the precipitation loss with both high spatial and temporal resolution and a range of energies. We estimate the pitch angle diffusion coefficients as a function of energy, pitch angle, and L-shell, and calculate corresponding electron lifetimes during the event. The simulation results show fast electron precipitation loss at L>4 during the electron dropout, with estimated electron lifetimes on the order of half an hour for MeV energies. The electron loss rate show strong energy dependence with faster loss at higher energies, which suggest that this dropout event is dominated by quick and localized scattering process that prefers higher energy electrons. The estimated pitch angle diffusion rates from the model are then compared with in situ wave measurements from Van Allen Probes to uncover the underlying wave-particle-interaction mechanisms that are responsible for the fast electron precipitation. Comparing the resolved precipitation loss with the observed electron dropouts at high altitudes, our results will suggest the relative role of electron precipitation loss and outward radial diffusion to the radiation belt dropouts during storm and non-storm times, in addition to its energy and L dependence.

Free energy functionals for polarization fluctuations: Pekar factor revisited

DOE PAGES

Dinpajooh, Mohammadhasan; Newton, Marshall D.; Matyushov, Dmitry V.

2017-02-13

The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. Within dielectric continuum models, this separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom. The main qualitative prediction of Pekar’s perspective is a significant, by about a factor of two, drop of the nuclear solvation free energy compared to the total (electronic plus nuclear) free energy of solvation. The Pekar factor enters the solvent reorganization energy of electron transfer reactions and is a significant mechanistic parametermore » accounting for the solvent effect on electron transfer. Here, we study the separation of the fast and slow polarization modes in polar molecular liquids (polarizable dipolar liquids and polarizable water force fields) without relying on the continuum approximation. We derive the nonlocal free energy functional and use atomistic numerical simulations to obtain nonlocal, reciprocal space electronic and nuclear susceptibilities. A consistent transition to the continuum limit is introduced by extrapolating the results of finite-size numerical simulation to zero wavevector. The continuum nuclear susceptibility extracted from simulations is numerically close to the Pekar factor. However, we derive a new functionality involving the static and high-frequency dielectric constants. The main distinction of our approach from the traditional theories is found for the solvation free energy due to the nuclear polarization: the anticipated significant drop of its magnitude with increasing liquid polarizability does not occur. The reorganization energy of electron transfer is either nearly constant with increasing the solvent polarizability and the corresponding high-frequency dielectric constant (polarizable dipolar liquids) or actually noticeably increases (polarizable force fields of water).« less

Free energy functionals for polarization fluctuations: Pekar factor revisited.

PubMed

Dinpajooh, Mohammadhasan; Newton, Marshall D; Matyushov, Dmitry V

2017-02-14

The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. Within dielectric continuum models, this separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom. The main qualitative prediction of Pekar's perspective is a significant, by about a factor of two, drop of the nuclear solvation free energy compared to the total (electronic plus nuclear) free energy of solvation. The Pekar factor enters the solvent reorganization energy of electron transfer reactions and is a significant mechanistic parameter accounting for the solvent effect on electron transfer. Here, we study the separation of the fast and slow polarization modes in polar molecular liquids (polarizable dipolar liquids and polarizable water force fields) without relying on the continuum approximation. We derive the nonlocal free energy functional and use atomistic numerical simulations to obtain nonlocal, reciprocal space electronic and nuclear susceptibilities. A consistent transition to the continuum limit is introduced by extrapolating the results of finite-size numerical simulation to zero wavevector. The continuum nuclear susceptibility extracted from the simulations is numerically close to the Pekar factor. However, we derive a new functionality involving the static and high-frequency dielectric constants. The main distinction of our approach from the traditional theories is found in the solvation free energy due to the nuclear polarization: the anticipated significant drop of its magnitude with increasing liquid polarizability does not occur. The reorganization energy of electron transfer is either nearly constant with increasing the solvent polarizability and the corresponding high-frequency dielectric constant (polarizable dipolar liquids) or actually noticeably increases (polarizable force fields of water).

Impacts of Topographic Shading on Surface Energy Balance of High Mountain Asia Glaciers

NASA Astrophysics Data System (ADS)

Olson, M.; Rupper, S.

2016-12-01

Topographic shading plays an important role in the energy balance of valley glaciers. While previous studies incorporate shading of varying complexity in surface energy balance models, to date, no large-scale studies have explored in depth the effects of topographic shading on glacier surface energy balance, and how these vary geographically within High Mountain Asia (HMA). Here we develop a model to examine the variability in potential insolation during the summer melt season using the ASTER GDEM and multi-hour solar geometry to simulate topographic shading on an idealized glacier. Shading is calculated in simulations utilizing a range of slopes, aspects, and latitudes. We test glacier mass balance sensitivity to these parameters for a suite of glaciers throughout HMA. Our results show that shading impacts on glaciers in HMA are highly variable across different geographic regions, but that they are largely predictable based on topographic characteristics such as slope and aspect. For example, we find in regions with steep topography and high relief that shading frequently dominates in the ablation zone rather than the accumulation zone, contrary to the findings of some previous studies. In these regions, topographic shading may play a more significant role in glacier energy balance. These results will better define the effects of topographic shading on surface energy balance, and improve model accuracy within HMA. Additionally, this topographic shading model provides a framework to quantify how shading effects vary for advancing or retreating glaciers as they respond to fluctuations in climate across HMA.

Ultra-low frequency vibration data acquisition concerns in operating flight simulators. [Motion sickness inducing vibrations in flight simulators

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

Van Hoy, B.W.

1988-01-01

The measurement of ultra-low frequency vibration (.01 to 1.0 Hz) in motion based flight simulators was undertaken to quantify the energy and frequencies of motion present during operation. Methods of measurement, the selection of transducers, recorders, and analyzers and the development of a test plan, as well as types of analysis are discussed. Analysis of the data using a high-speed minicomputer and a comparison of the computer analysis with standard FFT analysis are also discussed. Measurement of simulator motion with the pilot included as part of the control dynamics had not been done up to this time. The data aremore » being used to evaluate the effect of low frequency energy on the vestibular system of the air crew, and the incidence of simulator induced sickness. 11 figs.« less

The Role of Surface Energy Exchange for Simulating Wind Inflow: An Evaluation of Multiple Land Surface Models in WRF for the Southern Great Plains Site Field Campaign Report

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

Wharton, Sonia; Simpson, Matthew; Osuna, Jessica

The Weather Research and Forecasting (WRF) model is used to investigate choice of land surface model (LSM) on the near-surface wind profile, including heights reached by multi-megawatt wind turbines. Simulations of wind profiles and surface energy fluxes were made using five LSMs of varying degrees of sophistication in dealing with soil-plant-atmosphere feedbacks for the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Climate Research Facility’s Southern Great Plains (SGP) Central Facility in Oklahoma. Surface-flux and wind-profile measurements were available for validation. The WRF model was run for three two-week periods during which varying canopy and meteorological conditions existed. Themore » LSMs predicted a wide range of energy-flux and wind-shear magnitudes even during the cool autumn period when we expected less variability. Simulations of energy fluxes varied in accuracy by model sophistication, whereby LSMs with very simple or no soil-plant-atmosphere feedbacks were the least accurate; however, the most complex models did not consistently produce more accurate results. Errors in wind shear also were sensitive to LSM choice and were partially related to the accuracy of energy flux data. The variability of LSM performance was relatively high, suggesting that LSM representation of energy fluxes in the WRF model remains a significant source of uncertainty for simulating wind turbine inflow conditions.« less

Simulation of radiation environment for the LHeC detector

NASA Astrophysics Data System (ADS)

Nayaz, Abdullah; Piliçer, Ercan; Joya, Musa

2017-02-01

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

Wideband piezoelectric energy harvester for low-frequency application with plucking mechanism

NASA Astrophysics Data System (ADS)

Hiraki, Yasuhiro; Masuda, Arata; Ikeda, Naoto; Katsumura, Hidenori; Kagata, Hiroshi; Okumura, Hidenori

2015-04-01

Wireless sensor networks need energy harvesting from vibrational environment for their power supply. The conventional resonance type vibration energy harvesters, however, are not always effective for low frequency application. The purpose of this paper is to propose a high efficiency energy harvester for low frequency application by utilizing plucking and SSHI techniques, and to investigate the effects of applying those techniques in terms of the energy harvesting efficiency. First, we derived an approximate formulation of energy harvesting efficiency of the plucking device by theoretical analysis. Next, it was confirmed that the improved efficiency agreed with numerical and experimental results. Also, a parallel SSHI, a switching circuit technique to improve the performance of the harvester was introduced and examined by numerical simulations and experiments. Contrary to the simulated results in which the efficiency was improved from 13.1% to 22.6% by introducing the SSHI circuit, the efficiency obtained in the experiment was only 7.43%. This would due to the internal resistance of the inductors and photo MOS relays on the switching circuit and the simulation including this factor revealed large negative influence of it. This result suggested that the reduction of the switching resistance was significantly important to the implementation of SSHI.

High-Resolution Mesoscale Simulations of the 6-7 May 2000 Missouri Flash Flood: Impact of Model Initialization and Land Surface Treatment

NASA Technical Reports Server (NTRS)

Baker, R. David; Wang, Yansen; Tao, Wei-Kuo; Wetzel, Peter; Belcher, Larry R.

2004-01-01

High-resolution mesoscale model simulations of the 6-7 May 2000 Missouri flash flood event were performed to test the impact of model initialization and land surface treatment on timing, intensity, and location of extreme precipitation. In this flash flood event, a mesoscale convective system (MCS) produced over 340 mm of rain in roughly 9 hours in some locations. Two different types of model initialization were employed: 1) NCEP global reanalysis with 2.5-degree grid spacing and 12-hour temporal resolution, and 2) Eta reanalysis with 40- km grid spacing and $hour temporal resolution. In addition, two different land surface treatments were considered. A simple land scheme. (SLAB) keeps soil moisture fixed at initial values throughout the simulation, while a more sophisticated land model (PLACE) allows for r interactive feedback. Simulations with high-resolution Eta model initialization show considerable improvement in the intensity of precipitation due to the presence in the initialization of a residual mesoscale convective vortex (hlCV) from a previous MCS. Simulations with the PLACE land model show improved location of heavy precipitation. Since soil moisture can vary over time in the PLACE model, surface energy fluxes exhibit strong spatial gradients. These surface energy flux gradients help produce a strong low-level jet (LLJ) in the correct location. The LLJ then interacts with the cold outflow boundary of the MCS to produce new convective cells. The simulation with both high-resolution model initialization and time-varying soil moisture test reproduces the intensity and location of observed rainfall.

Simulation of energy-dependent electron diffusion processes in the Earth's outer radiation belt

DOE PAGES

Ma, Q.; Li, W.; Thorne, R. M.; ...

2016-04-28

The radial and local diffusion processes induced by various plasma waves govern the highly energetic electron dynamics in the Earth's radiation belts, causing distinct characteristics in electron distributions at various energies. In this study, we present our simulation results of the energetic electron evolution during a geomagnetic storm using the University of California, Los Angeles 3-D diffusion code. Following the plasma sheet electron injections, the electrons at different energy bands detected by the Magnetic Electron Ion Spectrometer (MagEIS) and Relativistic Electron Proton Telescope (REPT) instruments on board the Van Allen Probes exhibit a rapid enhancement followed by a slow diffusivemore » movement in differential energy fluxes, and the radial extent to which electrons can penetrate into depends on energy with closer penetration toward the Earth at lower energies than higher energies. We incorporate radial diffusion, local acceleration, and loss processes due to whistler mode wave observations to perform a 3-D diffusion simulation. Here, our simulation results demonstrate that chorus waves cause electron flux increase by more than 1 order of magnitude during the first 18 h, and the subsequent radial extents of the energetic electrons during the storm recovery phase are determined by the coupled radial diffusion and the pitch angle scattering by EMIC waves and plasmaspheric hiss. The radial diffusion caused by ULF waves and local plasma wave scattering are energy dependent, which lead to the observed electron flux variations with energy dependences. Lastly, this study suggests that plasma wave distributions in the inner magnetosphere are crucial for the energy-dependent intrusions of several hundred keV to several MeV electrons.« less

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

PubMed

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

2018-07-01

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

Particle Laden Turbulence in a Radiation Environment Using a Portable High Preformace Solver Based on the Legion Runtime System

NASA Astrophysics Data System (ADS)

Torres, Hilario; Iaccarino, Gianluca

2017-11-01

Soleil-X is a multi-physics solver being developed at Stanford University as a part of the Predictive Science Academic Alliance Program II. Our goal is to conduct high fidelity simulations of particle laden turbulent flows in a radiation environment for solar energy receiver applications as well as to demonstrate our readiness to effectively utilize next generation Exascale machines. The novel aspect of Soleil-X is that it is built upon the Legion runtime system to enable easy portability to different parallel distributed heterogeneous architectures while also being written entirely in high-level/high-productivity languages (Ebb and Regent). An overview of the Soleil-X software architecture will be given. Results from coupled fluid flow, Lagrangian point particle tracking, and thermal radiation simulations will be presented. Performance diagnostic tools and metrics corresponding the the same cases will also be discussed. US Department of Energy, National Nuclear Security Administration.

Hadronic vs. electromagnetic pulse shape discrimination in CsI(Tl) for high energy physics experiments

NASA Astrophysics Data System (ADS)

Longo, S.; Roney, J. M.

2018-03-01

Pulse shape discrimination using CsI(Tl) scintillators to perform neutral hadron particle identification is explored with emphasis towards application at high energy electron-positron collider experiments. Through the analysis of the pulse shape differences between scintillation pulses from photon and hadronic energy deposits using neutron and proton data collected at TRIUMF, it is shown that the pulse shape variations observed for hadrons can be modelled using a third scintillation component for CsI(Tl), in addition to the standard fast and slow components. Techniques for computing the hadronic pulse amplitudes and shape variations are developed and it is shown that the intensity of the additional scintillation component can be computed from the ionization energy loss of the interacting particles. These pulse modelling and simulation methods are integrated with GEANT4 simulation libraries and the predicted pulse shape for CsI(Tl) crystals in a 5 × 5 array of 5 × 5 × 30 cm3 crystals is studied for hadronic showers from 0.5 and 1 GeV/c KL0 and neutron particles. Using a crystal level and cluster level approach for photon vs. hadron cluster separation we demonstrate proof-of-concept for neutral hadron detection using CsI(Tl) pulse shape discrimination in high energy electron-positron collider experiments.

Energy Models for One-Carrier Transport in Semiconductor Devices

NASA Technical Reports Server (NTRS)

Jerome, Joseph W.; Shu, Chi-Wang

1991-01-01

Moment models of carrier transport, derived from the Boltzmann equation, made possible the simulation of certain key effects through such realistic assumptions as energy dependent mobility functions. This type of global dependence permits the observation of velocity overshoot in the vicinity of device junctions, not discerned via classical drift-diffusion models, which are primarily local in nature. It was found that a critical role is played in the hydrodynamic model by the heat conduction term. When ignored, the overshoot is inappropriately damped. When the standard choice of the Wiedemann-Franz law is made for the conductivity, spurious overshoot is observed. Agreement with Monte-Carlo simulation in this regime required empirical modification of this law, or nonstandard choices. Simulations of the hydrodynamic model in one and two dimensions, as well as simulations of a newly developed energy model, the RT model, are presented. The RT model, intermediate between the hydrodynamic and drift-diffusion model, was developed to eliminate the parabolic energy band and Maxwellian distribution assumptions, and to reduce the spurious overshoot with physically consistent assumptions. The algorithms employed for both models are the essentially non-oscillatory shock capturing algorithms. Some mathematical results are presented and contrasted with the highly developed state of the drift-diffusion model.

Geometric and boundary element method simulations of acoustic reflections from rough, finite, or non-planar surfaces

NASA Astrophysics Data System (ADS)

Rathsam, Jonathan

This dissertation seeks to advance the current state of computer-based sound field simulations for room acoustics. The first part of the dissertation assesses the reliability of geometric sound-field simulations, which are approximate in nature. The second part of the dissertation uses the rigorous boundary element method (BEM) to learn more about reflections from finite reflectors: planar and non-planar. Acoustical designers commonly use geometric simulations to predict sound fields quickly. Geometric simulation of reflections from rough surfaces is still under refinement. The first project in this dissertation investigates the scattering coefficient, which quantifies the degree of diffuse reflection from rough surfaces. The main result is that predicted reverberation time varies inversely with scattering coefficient if the sound field is nondiffuse. Additional results include a flow chart that enables acoustical designers to gauge how sensitive predicted results are to their choice of scattering coefficient. Geometric acoustics is a high-frequency approximation to wave acoustics. At low frequencies, more pronounced wave phenomena cause deviations between real-world values and geometric predictions. Acoustical designers encounter the limits of geometric acoustics in particular when simulating the low frequency response from finite suspended reflector panels. This dissertation uses the rigorous BEM to develop an improved low-frequency radiation model for smooth, finite reflectors. The improved low frequency model is suggested in two forms for implementation in geometric models. Although BEM simulations require more computation time than geometric simulations, BEM results are highly accurate. The final section of this dissertation uses the BEM to investigate the sound field around non-planar reflectors. The author has added convex edges rounded away from the source side of finite, smooth reflectors to minimize coloration of reflections caused by interference from boundary waves. Although the coloration could not be fully eliminated, the convex edge increases the sound energy reflected into previously nonspecular zones. This excess reflected energy is marginally audible using a standard of 20 dB below direct sound energy. The convex-edged panel is recommended for use when designers want to extend reflected energy spatially beyond the specular reflection zone of a planar panel.

Simulating the interaction of jets with the intracluster medium

NASA Astrophysics Data System (ADS)

Weinberger, Rainer; Ehlert, Kristian; Pfrommer, Christoph; Pakmor, Rüdiger; Springel, Volker

2017-10-01

Jets from supermassive black holes in the centres of galaxy clusters are a potential candidate for moderating gas cooling and subsequent star formation through depositing energy in the intracluster gas. In this work, we simulate the jet-intracluster medium interaction using the moving-mesh magnetohydrodynamics code arepo. Our model injects supersonic, low-density, collimated and magnetized outflows in cluster centres, which are then stopped by the surrounding gas, thermalize and inflate low-density cavities filled with cosmic rays. We perform high-resolution, non-radiative simulations of the lobe creation, expansion and disruption, and find that its dynamical evolution is in qualitative agreement with simulations of idealized low-density cavities that are dominated by a large-scale Rayleigh-Taylor instability. The buoyant rising of the lobe does not create energetically significant small-scale chaotic motion in a volume-filling fashion, but rather a systematic upward motion in the wake of the lobe and a corresponding back-flow antiparallel to it. We find that, overall, 50 per cent of the injected energy ends up in material that is not part of the lobe, and about 25 per cent remains in the inner 100 kpc. We conclude that jet-inflated, buoyantly rising cavities drive systematic gas motions that play an important role in heating the central regions, while mixing of lobe material is subdominant. Encouragingly, the main mechanisms responsible for this energy deposition can be modelled already at resolutions within reach in future, high-resolution cosmological simulations of galaxy clusters.

Multi-Scale Simulation of High Energy Density Ionic Liquids

DTIC Science & Technology

2007-06-19

and simulation of ionic liquids (ILs). A polarizable model was developed to simulate ILs more accurately at the atomistic level. A multiscale coarse...propellant, 1- hydroxyethyl-4-amino-1, 2, 4-triazolium nitrate (HEATN), were studied with the all-atom polarizable model. The mechanism suggested for HEATN...with this AFOSR-supported project, a polarizable forcefield for the ionic liquids such as 1-ethyl-3-methylimidazolium nitrate (EMIM*/NO3-) was

Hot Spot Initiation Patterns in Shocked Explosives and Propellants Recorded by Thermal Film.

DTIC Science & Technology

1980-12-02

8 PropellantsVRA-23andALTU-16 . . . . . ........ .. 9 PBXN - 106 Simulant . . . . . .. . . . . . . . . . . . . . 9 CONCLUSIONS...Enlargement (120X) Showing Crater Pattern With Charred Rim Produced By Fracture of Glass Beads in PBXN - 106 Simulant . . . . . 21 12 Model of Crater...explosives and high energy propellants as well as with an explo- sive ( PBXN - 106 ) simulant. The results of these tests are reported below. PRESSED TNT. Figure

NREL and DONG Energy Collaboration for Grid Simulator Controls and Testing: Cooperative Research and Development Final Report, CRADA Number CRD-13-527

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

Gevorgian, Vahan

The National Renewable Energy Laboratory (NREL) and DONG Energy are interested in collaborating for the development of control algorithms, modeling, and grid simulator testing of wind turbine generator systems involving NWTC's advanced Controllable Grid Interface (CGI). NREL and DONG Energy will work together to develop control algorithms, models, test methods, and protocols involving NREL's CGI, as well as appropriate data acquisition systems for grid simulation testing. The CRADA also includes work on joint publication of results achieved from modeling and testing efforts. Further, DONG Energy will send staff to NREL on a long-term basis for collaborative work including modeling andmore » testing. NREL will send staff to DONG Energy on a short-term basis to visit wind power sites and participate in meetings relevant to this collaborative effort. DOE has provided NREL with over 10 years of support in developing custom facilities and capabilities to enable testing of full-scale integrated wind turbine drivetrain systems in accordance with the needs of the US wind industry. NREL currently operates a 2.5MW dynamometer and is in the processes of commissioning a 5MW dynamometer and a grid simulator (referred to as a 'Controllable Grid Interface' or CGI). DONG Energy is the market leader in offshore wind power development, with currently over 1 GW of on- and offshore wind power in operation, and 1.3 GW under construction. DONG Energy has on-going R&D projects involving high voltage DC (HVDC) transmission.« less

Accurate Estimation of Solvation Free Energy Using Polynomial Fitting Techniques

PubMed Central

Shyu, Conrad; Ytreberg, F. Marty

2010-01-01

This report details an approach to improve the accuracy of free energy difference estimates using thermodynamic integration data (slope of the free energy with respect to the switching variable λ) and its application to calculating solvation free energy. The central idea is to utilize polynomial fitting schemes to approximate the thermodynamic integration data to improve the accuracy of the free energy difference estimates. Previously, we introduced the use of polynomial regression technique to fit thermodynamic integration data (Shyu and Ytreberg, J Comput Chem 30: 2297–2304, 2009). In this report we introduce polynomial and spline interpolation techniques. Two systems with analytically solvable relative free energies are used to test the accuracy of the interpolation approach. We also use both interpolation and regression methods to determine a small molecule solvation free energy. Our simulations show that, using such polynomial techniques and non-equidistant λ values, the solvation free energy can be estimated with high accuracy without using soft-core scaling and separate simulations for Lennard-Jones and partial charges. The results from our study suggest these polynomial techniques, especially with use of non-equidistant λ values, improve the accuracy for ΔF estimates without demanding additional simulations. We also provide general guidelines for use of polynomial fitting to estimate free energy. To allow researchers to immediately utilize these methods, free software and documentation is provided via http://www.phys.uidaho.edu/ytreberg/software. PMID:20623657

Theoretical Studies of High Field, High Energy Transport in Gallium Arsenide, Silicon and Heterostructures,

DTIC Science & Technology

1983-01-01

Springfield Ave. Urbana. IL 61801 11. CONTROLLING OFFICE NAME AND ADDRESS 12. REPORT DATE January 1983 13. NUMBER OF PAGES 163 14. MONITORING AGENCY NAME...AOORESS(II different from Controlling Office) IS. SECURITY CLASS. (of this report) IUnclassified ISa. DECLASSIFICATION OOWNGRADING 16. OIST IUTIO...understood and quantitatively calculated by the same approach: A Monte Carlo simulation inclu g a pseudopotential band structure. The Monte Carlo simulation

Anatomical decomposition in dual energy chest digital tomosynthesis

NASA Astrophysics Data System (ADS)

Lee, Donghoon; Kim, Ye-seul; Choi, Sunghoon; Lee, Haenghwa; Choi, Seungyeon; Kim, Hee-Joung

2016-03-01

Lung cancer is the leading cause of cancer death worldwide and the early diagnosis of lung cancer has recently become more important. For early screening lung cancer, computed tomography (CT) has been used as a gold standard for early diagnosis of lung cancer [1]. The major advantage of CT is that it is not susceptible to the problem of misdiagnosis caused by anatomical overlapping while CT has extremely high radiation dose and cost compared to chest radiography. Chest digital tomosynthesis (CDT) is a recently introduced new modality for lung cancer screening with relatively low radiation dose compared to CT [2] and also showing high sensitivity and specificity to prevent anatomical overlapping occurred in chest radiography. Dual energy material decomposition method has been proposed for better detection of pulmonary nodules as means of reducing the anatomical noise [3]. In this study, possibility of material decomposition in CDT was tested by simulation study and actual experiment using prototype CDT. Furthermore organ absorbed dose and effective dose were compared with single energy CDT. The Gate v6 (Geant4 application for tomographic emission), and TASMIP (Tungsten anode spectral model using the interpolating polynomial) code were used for simulation study and simulated cylinder shape phantom consisted of 4 inner beads which were filled with spine, rib, muscle and lung equivalent materials. The patient dose was estimated by PCXMC 1.5 Monte Carlo simulation tool [4]. The tomosynthesis scan was performed with a linear movement and 21 projection images were obtained over 30 degree of angular range with 1.5° degree of angular interval. The proto type CDT system has same geometry with simulation study and composed of E7869X (Toshiba, Japan) x-ray tube and FDX3543RPW (Toshiba, Japan) detector. The result images showed that reconstructed with dual energy clearly visualize lung filed by removing unnecessary bony structure. Furthermore, dual energy CDT could enhance spine bone hidden by heart effectively. The effective dose in dual energy CDT was slightly higher than single energy CDT, while only 10% of average thoracic CT [5]. Dual energy tomosynthesis is a new technique; therefore, there is little guidance for its integration into the clinical practice and this study can be used to improve diagnosis efficiency of lung field screening using CDT

Eddy Current Damper for Cryogenic Applications

NASA Astrophysics Data System (ADS)

Starin, Scott; Crosno, Fred

2002-09-01

This presentation considers the following topics: the need for cryogenic energy absorption, high speed damper characteristics, gearbox characteristics, composite assembly characteristics, performance tests, simulation models.

Molecular origin of high free energy barriers for alkali metal ion transfer through ionic liquid-graphene electrode interfaces.

PubMed

Ivaništšev, Vladislav; Méndez-Morales, Trinidad; Lynden-Bell, Ruth M; Cabeza, Oscar; Gallego, Luis J; Varela, Luis M; Fedorov, Maxim V

2016-01-14

In this work we study mechanisms of solvent-mediated ion interactions with charged surfaces in ionic liquids by molecular dynamics simulations, in an attempt to reveal the main trends that determine ion-electrode interactions in ionic liquids. We compare the interfacial behaviour of Li(+) and K(+) at a charged graphene sheet in a room temperature ionic liquid, 1-butyl-3-methylimidazolium tetrafluoroborate, and its mixtures with lithium and potassium tetrafluoroborate salts. Our results show that there are dense interfacial solvation structures in these electrolytes that lead to the formation of high free energy barriers for these alkali metal cations between the bulk and direct contact with the negatively charged surface. We show that the stronger solvation of Li(+) in the ionic liquid leads to the formation of significantly higher interfacial free energy barriers for Li(+) than for K(+). The high free energy barriers observed in our simulations can explain the generally high interfacial resistance in electrochemical storage devices that use ionic liquid-based electrolytes. Overcoming these barriers is the rate-limiting step in the interfacial transport of alkali metal ions and, hence, appears to be a major drawback for a generalised application of ionic liquids in electrochemistry. Some plausible strategies for future theoretical and experimental work for tuning them are suggested.

An algorithm to resolve γ-rays from charged cosmic rays with DAMPE

NASA Astrophysics Data System (ADS)

Xu, Zun-Lei; Duan, Kai-Kai; Shen, Zhao-Qiang; Lei, Shi-Jun; Dong, Tie-Kuang; Gargano, Fabio; Garrappa, Simone; Guo, Dong-Ya; Jiang, Wei; Li, Xiang; Liang, Yun-Feng; Mazziotta, Mario Nicola; Munoz Salinas, Maria Fernanda; Su, Meng; Vagelli, Valerio; Yuan, Qiang; Yue, Chuan; Zang, Jing-Jing; Zhang, Ya-Peng; Zhang, Yun-Long; Zimmer, Stephan

2018-03-01

The DArk Matter Particle Explorer (DAMPE), also known as Wukong in China, which was launched on 2015 December 17, is a new high energy cosmic ray and γ-ray satellite-borne observatory. One of the main scientific goals of DAMPE is to observe GeV-TeV high energy γ-rays with accurate energy, angular and time resolution, to indirectly search for dark matter particles and for the study of high energy astrophysics. Due to the comparatively higher fluxes of charged cosmic rays with respect to γ-rays, it is challenging to identify γ-rays with sufficiently high efficiency, minimizing the amount of charged cosmic ray contamination. In this work we present a method to identify γ-rays in DAMPE data based on Monte Carlo simulations, using the powerful electromagnetic/hadronic shower discrimination provided by the calorimeter and the veto detection of charged particles provided by the plastic scintillation detector. Monte Carlo simulations show that after this selection the number of electrons and protons that contaminate the selected γ-ray events at ∼ 10GeV amounts to less than 1% of the selected sample. Finally, we use flight data to verify the effectiveness of the method by highlighting known γ-ray sources in the sky and by reconstructing preliminary light curves of the Geminga pulsar.

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

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

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

Kelley, B. M.

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

Improving energy efficiency of Embedded DRAM Caches for High-end Computing Systems

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

Mittal, Sparsh; Vetter, Jeffrey S; Li, Dong

2014-01-01

With increasing system core-count, the size of last level cache (LLC) has increased and since SRAM consumes high leakage power, power consumption of LLCs is becoming a significant fraction of processor power consumption. To address this, researchers have used embedded DRAM (eDRAM) LLCs which consume low-leakage power. However, eDRAM caches consume a significant amount of energy in the form of refresh energy. In this paper, we propose ESTEEM, an energy saving technique for embedded DRAM caches. ESTEEM uses dynamic cache reconfiguration to turn-off a portion of the cache to save both leakage and refresh energy. It logically divides the cachemore » sets into multiple modules and turns-off possibly different number of ways in each module. Microarchitectural simulations confirm that ESTEEM is effective in improving performance and energy efficiency and provides better results compared to a recently-proposed eDRAM cache energy saving technique, namely Refrint. For single and dual-core simulations, the average saving in memory subsystem (LLC+main memory) on using ESTEEM is 25.8% and 32.6%, respectively and average weighted speedup are 1.09X and 1.22X, respectively. Additional experiments confirm that ESTEEM works well for a wide-range of system parameters.« less

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

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

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

2014-06-01

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

Perpendicular diffusion of a dilute beam of charged dust particles in a strongly coupled dusty plasma

NASA Astrophysics Data System (ADS)

Liu, Bin; Goree, J.

2014-06-01

The diffusion of projectiles drifting through a target of strongly coupled dusty plasma is investigated in a simulation. A projectile's drift is driven by a constant force F. We characterize the random walk of the projectiles in the direction perpendicular to their drift. The perpendicular diffusion coefficient Dp⊥ is obtained from the simulation data. The force dependence of Dp⊥ is found to be a power law in a high force regime, but a constant at low forces. A mean kinetic energy Wp for perpendicular motion is also obtained. The diffusion coefficient is found to increase with Wp with a linear trend at higher energies, but an exponential trend at lower energies.

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

Ryu, Jun Hyung; Lee, Soo bin; Hodge, Bri-Mathias

The energy system of process industry are faced with a new unprecedented challenge. Renewable energies should be incorporated but single of them cannot meet its energy demand of high degree and a large quantity. This paper investigates a simulation framework to compute the capacity of multiple energy sources including solar, wind power, diesel and batteries. The framework involves actual renewable energy supply and demand profile generation and supply demand matching. Eight configurations of different supply options are evaluated to illustrate the applicability of the proposed framework with some remarks.

The Variability and Intermittency of Wind and Solar Power Can Be Overcome Without Storage By Using the National Energy With Weather System (NEWS) Simulator To Design A National US Electric (and Energy) Sector

NASA Astrophysics Data System (ADS)

Clack, C.; MacDonald, A. E.; Wilczak, J. M.; Alexander, A.; Dunbar, A. D.; Xie, Y.; Picciano, P.; Paine, J.; Terry, L.; Marquis, M.

2015-12-01

The importance of weather-driven renewable energies for the United States energy portfolio is growing. The main perceived problems with weather-driven renewable energies are their intermittent nature, low power density, and high costs. The Cooperative Institute for the Research in Environmental Sciences at the University of Colorado collaborated with the Earth Systems Research Laboratory of the National Oceanic and Atmospheric Administration to construct a mathematical optimization of a reduced form of the US electric sector. Care was taken to retain salient features of the electric sector, while allowing for detailed weather and power data to be incorporated for wind and solar energies. The National Energy with Weather System (NEWS) simulator was created. With the NEWS simulator tests can be performed that are unique and insightful. The simulator can maintain the status quo and build out a system following costs or imposed targets for carbon dioxide emission reductions. It can find the least cost electric sector for each state, or find a national power system that incorporates vast amounts of variable generation. In the current presentation, we will focus on one of the most unique aspects of the NEWS simulator; the ability to specify a specific amount of wind and/or solar each hour for a three-year historical period for the least total cost. The simulator can find where to place wind and solar to reduce variability (ramping requirements for back-up generators). The amount of variable generation each hour is very different to an RPS type standard because the generators need to work in concert for long periods of time. The results indicate that for very similar costs the amount of back-up generation (natural gas or storage) can be reduced significantly.

Super-Eddington accreting massive black holes explore high-z cosmology: Monte-Carlo simulations

NASA Astrophysics Data System (ADS)

Cai, Rong-Gen; Guo, Zong-Kuan; Huang, Qing-Guo; Yang, Tao

2018-06-01

In this paper, we simulate Super-Eddington accreting massive black holes (SEAMBHs) as the candles to probe cosmology for the first time. SEAMBHs have been demonstrated to be able to provide a new tool for estimating cosmological distance. Thus, we create a series of mock data sets of SEAMBHs, especially in the high redshift region, to check their abilities to probe the cosmology. To fulfill the potential of the SEAMBHs on the cosmology, we apply the simulated data to three projects. The first is the exploration of their abilities to constrain the cosmological parameters, in which we combine different data sets of current observations such as the cosmic microwave background from Planck and type Ia supernovae from Joint Light-curve Analysis (JLA). We find that the high redshift SEAMBHs can help to break the degeneracies of the background cosmological parameters constrained by Planck and JLA, thus giving much tighter constraints of the cosmological parameters. The second uses the high redshift SEAMBHs as the complements of the low redshift JLA to constrain the early expansion rate and the dark energy density evolution in the cold dark matter frame. Our results show that these high redshift SEAMBHs are very powerful on constraining the early Hubble rate and the evolution of the dark energy density; thus they can give us more information about the expansion history of our Universe, which is also crucial for testing the Λ CDM model in the high redshift region. Finally, we check the SEAMBH candles' abilities to reconstruct the equation of state for dark energy at high redshift. In summary, our results show that the SEAMBHs, as the rare candles in the high redshift region, can provide us a new and independent observation to probe cosmology in the future.

The energy spectrum of ultra-high-energy cosmic rays measured by the Telescope Array FADC fluorescence detectors in monocular mode

NASA Astrophysics Data System (ADS)

Abu-Zayyad, T.; Aida, R.; Allen, M.; Anderson, R.; Azuma, R.; Barcikowski, E.; Belz, J. W.; Bergman, D. R.; Blake, S. A.; Cady, R.; Cheon, B. G.; Chiba, J.; Chikawa, M.; Cho, E. J.; Cho, W. R.; Fujii, H.; Fujii, T.; Fukuda, T.; Fukushima, M.; Hanlon, W.; Hayashi, K.; Hayashi, Y.; Hayashida, N.; Hibino, K.; Hiyama, K.; Honda, K.; Iguchi, T.; Ikeda, D.; Ikuta, K.; Inoue, N.; Ishii, T.; Ishimori, R.; Ito, H.; Ivanov, D.; Iwamoto, S.; Jui, C. C. H.; Kadota, K.; Kakimoto, F.; Kalashev, O.; Kanbe, T.; Kasahara, K.; Kawai, H.; Kawakami, S.; Kawana, S.; Kido, E.; Kim, H. B.; Kim, H. K.; Kim, J. H.; Kim, J. H.; Kitamoto, K.; Kitamura, S.; Kitamura, Y.; Kobayashi, K.; Kobayashi, Y.; Kondo, Y.; Kuramoto, K.; Kuzmin, V.; Kwon, Y. J.; Lan, J.; Lim, S. I.; Lundquist, J. P.; Machida, S.; Martens, K.; Matsuda, T.; Matsuura, T.; Matsuyama, T.; Matthews, J. N.; Myers, I.; Minamino, M.; Miyata, K.; Murano, Y.; Nagataki, S.; Nakamura, T.; Nam, S. W.; Nonaka, T.; Ogio, S.; Ogura, J.; Ohnishi, M.; Ohoka, H.; Oki, K.; Oku, D.; Okuda, T.; Ono, M.; Oshima, A.; Ozawa, S.; Park, I. H.; Pshirkov, M. S.; Rodriguez, D. C.; Roh, S. Y.; Rubtsov, G.; Ryu, D.; Sagawa, H.; Sakurai, N.; Sampson, A. L.; Scott, L. M.; Shah, P. D.; Shibata, F.; Shibata, T.; Shimodaira, H.; Shin, B. K.; Shin, J. I.; Shirahama, T.; Smith, J. D.; Sokolsky, P.; Sonley, T. J.; Springer, R. W.; Stokes, B. T.; Stratton, S. R.; Stroman, T. A.; Suzuki, S.; Takahashi, Y.; Takeda, M.; Taketa, A.; Takita, M.; Tameda, Y.; Tanaka, H.; Tanaka, K.; Tanaka, M.; Thomas, S. B.; Thomson, G. B.; Tinyakov, P.; Tkachev, I.; Tokuno, H.; Tomida, T.; Troitsky, S.; Tsunesada, Y.; Tsutsumi, K.; Tsuyuguchi, Y.; Uchihori, Y.; Udo, S.; Ukai, H.; Vasiloff, G.; Wada, Y.; Wong, T.; Yamakawa, Y.; Yamane, R.; Yamaoka, H.; Yamazaki, K.; Yang, J.; Yoneda, Y.; Yoshida, S.; Yoshii, H.; Zollinger, R.; Zundel, Z.

2013-08-01

We present a measurement of the energy spectrum of ultra-high-energy cosmic rays performed by the Telescope Array experiment using monocular observations from its two new FADC-based fluorescence detectors. After a short description of the experiment, we describe the data analysis and event reconstruction procedures. Since the aperture of the experiment must be calculated by Monte Carlo simulation, we describe this calculation and the comparisons of simulated and real data used to verify the validity of the aperture calculation. Finally, we present the energy spectrum calculated from the merged monocular data sets of the two FADC-based detectors, and also the combination of this merged spectrum with an independent, previously published monocular spectrum measurement performed by Telescope Array's third fluorescence detector [T. Abu-Zayyad et al., The energy spectrum of Telescope Array's middle drum detector and the direct comparison to the high resolution fly's eye experiment, Astroparticle Physics 39 (2012) 109-119, http://dx.doi.org/10.1016/j.astropartphys.2012.05.012, Available from: ]. This combined spectrum corroborates the recently published Telescope Array surface detector spectrum [T. Abu-Zayyad, et al., The cosmic-ray energy spectrum observed with the surface detector of the Telescope Array experiment, ApJ 768 (2013) L1, http://dx.doi.org/10.1088/2041-8205/768/1/L1, Available from: ] with independent systematic uncertainties.

Time Step Considerations when Simulating Dynamic Behavior of High Performance Homes

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

Tabares-Velasco, Paulo Cesar

2016-09-01

Building energy simulations, especially those concerning pre-cooling strategies and cooling/heating peak demand management, require careful analysis and detailed understanding of building characteristics. Accurate modeling of the building thermal response and material properties for thermally massive walls or advanced materials like phase change materials (PCMs) are critically important.

NREL Partners with California's Santa Clara Valley Transportation Authority

Science.gov Websites

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

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

NASA Astrophysics Data System (ADS)

Hošek, Petr; Spiwok, Vojtěch

2016-01-01

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

The Roland Maze Project school-based extensive air shower network

NASA Astrophysics Data System (ADS)

Feder, J.; Jȩdrzejczak, K.; Karczmarczyk, J.; Lewandowski, R.; Swarzyński, J.; Szabelska, B.; Szabelski, J.; Wibig, T.

2006-01-01

We plan to construct the large area network of extensive air shower detectors placed on the roofs of high school buildings in the city of Łódź. Detection points will be connected by INTERNET to the central server and their work will be synchronized by GPS. The main scientific goal of the project are studies of ultra high energy cosmic rays. Using existing town infrastructure (INTERNET, power supply, etc.) will significantly reduce the cost of the experiment. Engaging high school students in the research program should significantly increase their knowledge of science and modern technologies, and can be a very efficient way of science popularisation. We performed simulations of the projected network capabilities of registering Extensive Air Showers and reconstructing energies of primary particles. Results of the simulations and the current status of project realisation will be presented.

CRPropa 3—a public astrophysical simulation framework for propagating extraterrestrial ultra-high energy particles

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

Batista, Rafael Alves; Dundovic, Andrej; Sigl, Guenter

2016-05-01

We present the simulation framework CRPropa version 3 designed for efficient development of astrophysical predictions for ultra-high energy particles. Users can assemble modules of the most relevant propagation effects in galactic and extragalactic space, include their own physics modules with new features, and receive on output primary and secondary cosmic messengers including nuclei, neutrinos and photons. In extension to the propagation physics contained in a previous CRPropa version, the new version facilitates high-performance computing and comprises new physical features such as an interface for galactic propagation using lensing techniques, an improved photonuclear interaction calculation, and propagation in time dependent environmentsmore » to take into account cosmic evolution effects in anisotropy studies and variable sources. First applications using highlighted features are presented as well.« less

Simulation of the Growth of Austenite from As-Quenched Martensite in Medium Mn Steels

NASA Astrophysics Data System (ADS)

Huyan, Fei; Yan, Jia-Yi; Höglund, Lars; Ågren, John; Borgenstam, Annika

2018-04-01

As part of an ongoing development of third-generation advanced high-strength steels with acceptable cost, austenite reversion treatment of medium Mn steels becomes attractive because it can give rise to a microstructure of fine mixture of ferrite and austenite, leading to both high strength and large elongation. The growth of austenite during intercritical annealing is crucial for the final properties, primarily because it determines the fraction, composition, and phase stability of austenite. In the present work, the growth of austenite from as-quenched lath martensite in medium Mn steels has been simulated using the DICTRA software package. Cementite is added into the simulations based on experimental observations. Two types of systems (cells) are used, representing, respectively, (1) austenite and cementite forming apart from each other, and (2) austenite forming on the cementite/martensite interface. An interfacial dissipation energy has also been added to take into account a finite interface mobility. The simulations using the first type of setup with an addition of interfacial dissipation energy are able to reproduce the observed austenite growth in medium Mn steels reasonably well.

A Geant4-based Simulation to Evaluate the Feasibility of Using Nuclear Resonance Fluorescence (NRF) in Determining Atomic Compositions of Body Tissue in Cancer Diagnostics and Irradiation

NASA Astrophysics Data System (ADS)

Gilbo, Yekaterina; Wijesooriya, Krishni; Liyanage, Nilanga

2017-01-01

Customarily applied in homeland security for identifying concealed explosives and chemical weapons, NRF (Nuclear Resonance Fluorescence) may have high potential in determining atomic compositions of body tissue. High energy photons incident on a target excite the target nuclei causing characteristic re-emission of resonance photons. As the nuclei of each isotope have well-defined excitation energies, NRF uniquely indicates the isotopic content of the target. NRF radiation corresponding to nuclear isotopes present in the human body is emitted during radiotherapy based on Bremsstrahlung photons generated in a linear electron accelerator. We have developed a Geant4 simulation in order to help assess NRF capabilities in detecting, mapping, and characterizing tumors. We have imported a digital phantom into the simulation using anatomical data linked to known chemical compositions of various tissues. Work is ongoing to implement the University of Virginia's cancer center treatment setup and patient geometry, and to collect and analyze the simulation's physics quantities to evaluate the potential of NRF for medical imaging applications. Preliminary results will be presented.

Quench simulation results for a 12-T twin-aperture dipole magnet

NASA Astrophysics Data System (ADS)

Cheng, Da; Salmi, Tiina; Xu, Qingjin; Peng, Quanling; Wang, Chengtao; Wang, Yingzhe; Kong, Ershuai; Zhang, Kai

2018-06-01

A 12-T twin-aperture subscale dipole magnet is being developed for SPPC pre-study at the Institute of High Energy Physics (IHEP). The magnet is comprised of 6 double-pancake coils which include 2 Nb3Sn coils and 4 NbTi coils. As the stored energy of the magnet is 0.452 MJ and the operation margin is only about 20% at 4.2 K, a quick and effective quench protection system is necessary during the test of this high field magnet. For the design of the quench protection system, attention was not only paid to the hotspot temperature and terminal voltage, but also the temperature gradient during the quench process due to the poor mechanical characteristics of the Nb3Sn cables. With the adiabatic analysis, numerical simulation and the finite element simulation, an optimized protection method is adopted, which contains a dump resistor and quench heaters. In this paper, the results of adiabatic analysis and quench simulation, such as current decay, hot-spot temperature and terminal voltage are presented in details.

Differential heating: A versatile method for thermal conductivity measurements in high-energy-density matter

DOE PAGES

Ping, Y.; Fernandez-Panella, A.; Sio, H.; ...

2015-09-04

We propose a method for thermal conductivity measurements of high energy density matter based on differential heating. A temperature gradient is created either by surface heating of one material or at an interface between two materials by different energy deposition. The subsequent heat conduction across the temperature gradient is observed by various time-resolved probing techniques. Conceptual designs of such measurements using laser heating, proton heating, and x-ray heating are presented. As a result, the sensitivity of the measurements to thermal conductivity is confirmed by simulations.

Response function and linearity for high energy γ-rays in large volume LaBr3:Ce detectors

NASA Astrophysics Data System (ADS)

Gosta, G.; Blasi, N.; Camera, F.; Million, B.; Giaz, A.; Wieland, O.; Rossi, F. M.; Utsunomiya, H.; Ari-izumi, T.; Takenaka, D.; Filipescu, D.; Gheorghe, I.

2018-01-01

The response function to high energy γ-rays of two large volume LaBr3:Ce crystals (3.5"x8") and the linearity of the coupled PMT's were investigated at the NewSUBARU facility, where γ-rays in the energy range 6-38 MeV were produced and sent into the detectors. Monte Carlo simulations were performed to reproduce the experimental spectra. The photopeak and interaction efficiencies were also evaluated both in case of a collimated beam and an isotropic source.

Pulsar Emission Geometry and Accelerating Field Strength

DTIC Science & Technology

2011-11-01

ar X iv :1 11 1. 03 25 v1 [ as tr o- ph .H E ] 1 N ov 2 01 1 2011 Fermi Symposium, Roma., May. 9-12 1 Pulsar Emission Geometry and Accelerating...observations of gamma-ray pulsars have opened a new window to understanding the generation mechanisms of high-energy emission from these systems. The high...the Vela and CTA 1 pulsars with simulated high-energy light curves generated from geometrical representations of the outer gap and slot gap emission

Cyclic high temperature heat storage using borehole heat exchangers

NASA Astrophysics Data System (ADS)

Boockmeyer, Anke; Delfs, Jens-Olaf; Bauer, Sebastian

2016-04-01

The transition of the German energy supply towards mainly renewable energy sources like wind or solar power, termed "Energiewende", makes energy storage a requirement in order to compensate their fluctuating production and to ensure a reliable energy and power supply. One option is to store heat in the subsurface using borehole heat exchangers (BHEs). Efficiency of thermal storage is increasing with increasing temperatures, as heat at high temperatures is more easily injected and extracted than at temperatures at ambient levels. This work aims at quantifying achievable storage capacities, storage cycle times, injection and extraction rates as well as thermal and hydraulic effects induced in the subsurface for a BHE storage site in the shallow subsurface. To achieve these aims, simulation of these highly dynamic storage sites is performed. A detailed, high-resolution numerical simulation model was developed, that accounts for all BHE components in geometrical detail and incorporates the governing processes. This model was verified using high quality experimental data and is shown to achieve accurate simulation results with excellent fit to the available experimental data, but also leads to large computational times due to the large numerical meshes required for discretizing the highly transient effects. An approximate numerical model for each type of BHE (single U, double U and coaxial) that reduces the number of elements and the simulation time significantly was therefore developed for use in larger scale simulations. The approximate numerical model still includes all BHE components and represents the temporal and spatial temperature distribution with a deviation of less than 2% from the fully discretized model. Simulation times are reduced by a factor of ~10 for single U-tube BHEs, ~20 for double U-tube BHEs and ~150 for coaxial BHEs. This model is then used to investigate achievable storage capacity, injection and extraction rates as well as induced effects for varying storage cycle times, operating conditions and storage set-ups. A sensitivity analysis shows that storage efficiency strongly depends on the number of BHEs composing the storage site and the cycle time. Using a half-yearly cycle of heat injection and extraction with the maximum possible rates shows that the fraction of recovered heat increases with the number of storage cycles used, as initial losses due to heat conduction become smaller. Also, overall recovery rates of 70 to 80% are possible in the set-ups investigated. Temperature distribution in the geological heat storage site is most sensitive to the thermal conductivity of both borehole grouting and storage formation, while storage efficiency is dominated by the thermal conductivity of the storage formation. For the large cycle times of 6 months each used, heat capacity is less sensitive than the heat conductivity. Acknowledgments: This work is part of the ANGUS+ project (www.angusplus.de) and funded by the German Federal Ministry of Education and Research (BMBF) as part of the energy storage initiative "Energiespeicher".

Ambipolar zinc-polyiodide electrolyte for a high-energy density aqueous redox flow battery

PubMed Central

Li, Bin; Nie, Zimin; Vijayakumar, M.; Li, Guosheng; Liu, Jun; Sprenkle, Vincent; Wang, Wei

2015-01-01

Redox flow batteries are receiving wide attention for electrochemical energy storage due to their unique architecture and advantages, but progress has so far been limited by their low energy density (~25 Wh l−1). Here we report a high-energy density aqueous zinc-polyiodide flow battery. Using the highly soluble iodide/triiodide redox couple, a discharge energy density of 167 Wh l−1 is demonstrated with a near-neutral 5.0 M ZnI2 electrolyte. Nuclear magnetic resonance study and density functional theory-based simulation along with flow test data indicate that the addition of an alcohol (ethanol) induces ligand formation between oxygen on the hydroxyl group and the zinc ions, which expands the stable electrolyte temperature window to from −20 to 50 °C, while ameliorating the zinc dendrite. With the high-energy density and its benign nature free from strong acids and corrosive components, zinc-polyiodide flow battery is a promising candidate for various energy storage applications. PMID:25709083

Ambipolar zinc-polyiodide electrolyte for a high-energy density aqueous redox flow battery.

PubMed

Li, Bin; Nie, Zimin; Vijayakumar, M; Li, Guosheng; Liu, Jun; Sprenkle, Vincent; Wang, Wei

2015-02-24

Redox flow batteries are receiving wide attention for electrochemical energy storage due to their unique architecture and advantages, but progress has so far been limited by their low energy density (~25 Wh l(-1)). Here we report a high-energy density aqueous zinc-polyiodide flow battery. Using the highly soluble iodide/triiodide redox couple, a discharge energy density of 167 Wh l(-1) is demonstrated with a near-neutral 5.0 M ZnI2 electrolyte. Nuclear magnetic resonance study and density functional theory-based simulation along with flow test data indicate that the addition of an alcohol (ethanol) induces ligand formation between oxygen on the hydroxyl group and the zinc ions, which expands the stable electrolyte temperature window to from -20 to 50 °C, while ameliorating the zinc dendrite. With the high-energy density and its benign nature free from strong acids and corrosive components, zinc-polyiodide flow battery is a promising candidate for various energy storage applications.

Intermittent laser-plasma interactions and hot electron generation in shock ignition

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

Yan, R.; Li, J.; Ren, C.

We study laser-plasma interactions and hot electron generation in the ignition phase of shock ignition through 1D and 2D particle-in-cell simulations in the regime of long density scale length and moderately high laser intensity. These long-term simulations show an intermittent bursting pattern of laser-plasma instabilities, resulting from a coupling of the modes near the quarter-critical-surface and those in the lower density region via plasma waves and laser pump depletion. The majority of the hot electrons are found to be from stimulated Raman scattering and of moderate energies. However, high energy electrons of preheating threat can still be generated from themore » two-plasmon-decay instability.« less

Shock wave acceleration of protons in inhomogeneous plasma interacting with ultrashort intense laser pulses

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

Lecz, Zs.; Andreev, A.; Max-Born Institute, Berlin

The acceleration of protons, triggered by solitary waves in expanded solid targets is investigated using particle-in-cell simulations. The near-critical density plasma is irradiated by ultrashort high power laser pulses, which generate the solitary wave. The transformation of this soliton into a shock wave during propagation in plasma with exponentially decreasing density profile is described analytically, which allows to obtain a scaling law for the proton energy. The high quality proton bunch with small energy spread is produced by reflection from the shock-front. According to the 2D simulations, the mechanism is stable only if the laser pulse duration is shorter thanmore » the characteristic development time of the parasitic Weibel instability.« less

The structure of molten CuCl: Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model

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

Alcaraz, Olga; Trullàs, Joaquim, E-mail: quim.trullas@upc.edu; Tahara, Shuta

2016-09-07

The results of the structural properties of molten copper chloride are reported from high-energy X-ray diffraction measurements, reverse Monte Carlo modeling method, and molecular dynamics simulations using a polarizable ion model. The simulated X-ray structure factor reproduces all trends observed experimentally, in particular the shoulder at around 1 Å{sup −1} related to intermediate range ordering, as well as the partial copper-copper correlations from the reverse Monte Carlo modeling, which cannot be reproduced by using a simple rigid ion model. It is shown that the shoulder comes from intermediate range copper-copper correlations caused by the polarized chlorides.

Characterisation and comparison of event generators for pair conversion: A crucial step for future low energy gamma telescope

NASA Astrophysics Data System (ADS)

Gros, P.; Bernard, D.

2017-05-01

Gamma ray astronomy suffers from a sensitivity gap between 0.1 and 100Mev. With high angular resolution for the electrons, it will also be possible to probe the linear polarisation of the photons. An accurate simulation is necessary to correctly design and compare these detectors. We establish baseline distributions of key kinematic variables as simulated by a 5D, exact down to threshold, and polarised event generator. We compare them to simulations with the low energy electromagnetic models available in Geant4 and in EGS5. We show that different generators give a different picture of the optimal angular resolution of pair telescopes. We also show that, of all the simulations we used, only the full 5D generator describes accurately the angular asymmetry in the case of polarised photons.

How to model supernovae in simulations of star and galaxy formation

NASA Astrophysics Data System (ADS)

Hopkins, Philip F.; Wetzel, Andrew; Kereš, Dušan; Faucher-Giguère, Claude-André; Quataert, Eliot; Boylan-Kolchin, Michael; Murray, Norman; Hayward, Christopher C.; El-Badry, Kareem

2018-06-01

We study the implementation of mechanical feedback from supernovae (SNe) and stellar mass loss in galaxy simulations, within the Feedback In Realistic Environments (FIRE) project. We present the FIRE-2 algorithm for coupling mechanical feedback, which can be applied to any hydrodynamics method (e.g. fixed-grid, moving-mesh, and mesh-less methods), and black hole as well as stellar feedback. This algorithm ensures manifest conservation of mass, energy, and momentum, and avoids imprinting `preferred directions' on the ejecta. We show that it is critical to incorporate both momentum and thermal energy of mechanical ejecta in a self-consistent manner, accounting for SNe cooling radii when they are not resolved. Using idealized simulations of single SN explosions, we show that the FIRE-2 algorithm, independent of resolution, reproduces converged solutions in both energy and momentum. In contrast, common `fully thermal' (energy-dump) or `fully kinetic' (particle-kicking) schemes in the literature depend strongly on resolution: when applied at mass resolution ≳100 M⊙, they diverge by orders of magnitude from the converged solution. In galaxy-formation simulations, this divergence leads to orders-of-magnitude differences in galaxy properties, unless those models are adjusted in a resolution-dependent way. We show that all models that individually time-resolve SNe converge to the FIRE-2 solution at sufficiently high resolution (<100 M⊙). However, in both idealized single-SN simulations and cosmological galaxy-formation simulations, the FIRE-2 algorithm converges much faster than other sub-grid models without re-tuning parameters.

Monte Carlo simulation of MOSFET detectors for high-energy photon beams using the PENELOPE code

NASA Astrophysics Data System (ADS)

Panettieri, Vanessa; Amor Duch, Maria; Jornet, Núria; Ginjaume, Mercè; Carrasco, Pablo; Badal, Andreu; Ortega, Xavier; Ribas, Montserrat

2007-01-01

The aim of this work was the Monte Carlo (MC) simulation of the response of commercially available dosimeters based on metal oxide semiconductor field effect transistors (MOSFETs) for radiotherapeutic photon beams using the PENELOPE code. The studied Thomson&Nielsen TN-502-RD MOSFETs have a very small sensitive area of 0.04 mm2 and a thickness of 0.5 µm which is placed on a flat kapton base and covered by a rounded layer of black epoxy resin. The influence of different metallic and Plastic water™ build-up caps, together with the orientation of the detector have been investigated for the specific application of MOSFET detectors for entrance in vivo dosimetry. Additionally, the energy dependence of MOSFET detectors for different high-energy photon beams (with energy >1.25 MeV) has been calculated. Calculations were carried out for simulated 6 MV and 18 MV x-ray beams generated by a Varian Clinac 1800 linear accelerator, a Co-60 photon beam from a Theratron 780 unit, and monoenergetic photon beams ranging from 2 MeV to 10 MeV. The results of the validation of the simulated photon beams show that the average difference between MC results and reference data is negligible, within 0.3%. MC simulated results of the effect of the build-up caps on the MOSFET response are in good agreement with experimental measurements, within the uncertainties. In particular, for the 18 MV photon beam the response of the detectors under a tungsten cap is 48% higher than for a 2 cm Plastic water™ cap and approximately 26% higher when a brass cap is used. This effect is demonstrated to be caused by positron production in the build-up caps of higher atomic number. This work also shows that the MOSFET detectors produce a higher signal when their rounded side is facing the beam (up to 6%) and that there is a significant variation (up to 50%) in the response of the MOSFET for photon energies in the studied energy range. All the results have shown that the PENELOPE code system can successfully reproduce the response of a detector with such a small active area.

Monte Carlo simulation of MOSFET detectors for high-energy photon beams using the PENELOPE code.

PubMed

Panettieri, Vanessa; Duch, Maria Amor; Jornet, Núria; Ginjaume, Mercè; Carrasco, Pablo; Badal, Andreu; Ortega, Xavier; Ribas, Montserrat

2007-01-07

The aim of this work was the Monte Carlo (MC) simulation of the response of commercially available dosimeters based on metal oxide semiconductor field effect transistors (MOSFETs) for radiotherapeutic photon beams using the PENELOPE code. The studied Thomson&Nielsen TN-502-RD MOSFETs have a very small sensitive area of 0.04 mm(2) and a thickness of 0.5 microm which is placed on a flat kapton base and covered by a rounded layer of black epoxy resin. The influence of different metallic and Plastic water build-up caps, together with the orientation of the detector have been investigated for the specific application of MOSFET detectors for entrance in vivo dosimetry. Additionally, the energy dependence of MOSFET detectors for different high-energy photon beams (with energy >1.25 MeV) has been calculated. Calculations were carried out for simulated 6 MV and 18 MV x-ray beams generated by a Varian Clinac 1800 linear accelerator, a Co-60 photon beam from a Theratron 780 unit, and monoenergetic photon beams ranging from 2 MeV to 10 MeV. The results of the validation of the simulated photon beams show that the average difference between MC results and reference data is negligible, within 0.3%. MC simulated results of the effect of the build-up caps on the MOSFET response are in good agreement with experimental measurements, within the uncertainties. In particular, for the 18 MV photon beam the response of the detectors under a tungsten cap is 48% higher than for a 2 cm Plastic water cap and approximately 26% higher when a brass cap is used. This effect is demonstrated to be caused by positron production in the build-up caps of higher atomic number. This work also shows that the MOSFET detectors produce a higher signal when their rounded side is facing the beam (up to 6%) and that there is a significant variation (up to 50%) in the response of the MOSFET for photon energies in the studied energy range. All the results have shown that the PENELOPE code system can successfully reproduce the response of a detector with such a small active area.

Simulations of the Montréal urban heat island

NASA Astrophysics Data System (ADS)

Roberge, François; Sushama, Laxmi; Fanta, Gemechu

2017-04-01

The current population of Montreal is around 3.8 million and this number is projected to go up in the coming years to decades, which will lead to vast expansion of urban areas. It is well known that urban morphology impacts weather and climate, and therefore should be taken into consideration in urban planning. This is particularly important in the context of a changing climate, as the intensity and frequency of temperature extremes such as hot spells are projected to increase in future climate, and Urban Heat Island (UHI) can potentially raise already stressful temperatures during such events, which can have significant effects on human health and energy consumption. High-resolution regional climate model simulations can be utilized to understand better urban-weather/climate interactions in current and future climates, particularly the spatio-temporal characteristics of the Urban Heat Island and its impact on other weather/climate characteristics such as urban flows, precipitation etc. This paper will focus on two high-resolution (250 m) simulations performed with (1) the Canadian Land Surface Scheme (CLASS) and (2) CLASS and TEB (Town Energy Balance) model; TEB is a single layer urban canopy model and is used to model the urban fractions. The two simulations are performed over a domain covering Montreal for the 1960-2015 period, driven by atmospheric forcing data coming from a high-resolution Canadian Regional Climate Model (CRCM5) simulation, driven by ERA-Interim. The two simulations are compared to assess the impact of urban regions on selected surface fields and the simulation with both CLASS and TEB is then used to study the spatio-temporal characteristics of the UHI over the study domain. Some preliminary results from a coupled simulation, i.e. CRCM5+CLASS+TEB, for selected years, including extreme warm years, will also be presented.

Modeling bistatic spectral measurements of temporally evolving reflected and emitted energy from a distant and receding target

NASA Astrophysics Data System (ADS)

Cusumano, Salvatore J.; Fiorino, Steven T.; Bartell, Richard J.; Krizo, Matthew J.; Bailey, William F.; Beauchamp, Rebecca L.; Marciniak, Michael A.

2011-01-01

The Air Force Institute of Technology's Center for Directed Energy developed the High Energy Laser End-to-End Operational Simulation (HELEEOS) model in part to quantify the performance variability in laser propagation created by the natural environment during dynamic engagements. As such, HELEEOS includes a fast-calculating, first principles, worldwide surface-to-100 km, atmospheric propagation, and characterization package. This package enables the creation of profiles of temperature, pressure, water vapor content, optical turbulence, atmospheric particulates, and hydrometeors as they relate to line-by-line layer transmission, path, and background radiance at wavelengths from the ultraviolet to radio frequencies. In the current paper an example of a unique high fidelity simulation of a bistatic, time-varying five band multispectral remote observation of energy delivered on a distant and receding test object is presented for noncloudy conditions with aerosols. The multispectral example emphasizes atmospheric effects using HELEEOS, the interaction of the energy and the test object, the observed reflectance, and subsequent hot spot generated. A model of a sensor suite located on the surface is included to collect the diffuse reflected in-band laser radiation and the emitted radiance of the hot spot in four separate and spatially offset midwave infrared and longwave infrared bands. Particular care is taken in modeling the bidirectional reflectance distribution function of the delivered energy/target interaction to account for both the coupling of energy into the test object and the changes in reflectance as a function of temperature. The architecture supports any platform-target-observer geometry, geographic location, season, and time of day, and it provides for correct contributions of the sky-earth background. The simulation accurately models the thermal response, kinetics, turbulence, base disturbance, diffraction, and signal-to-noise ratios.

Use of Nonequilibrium Work Methods to Compute Free Energy Differences Between Molecular Mechanical and Quantum Mechanical Representations of Molecular Systems.

PubMed

Hudson, Phillip S; Woodcock, H Lee; Boresch, Stefan

2015-12-03

Carrying out free energy simulations (FES) using quantum mechanical (QM) Hamiltonians remains an attractive, albeit elusive goal. Renewed efforts in this area have focused on using "indirect" thermodynamic cycles to connect "low level" simulation results to "high level" free energies. The main obstacle to computing converged free energy results between molecular mechanical (MM) and QM (ΔA(MM→QM)), as recently demonstrated by us and others, is differences in the so-called "stiff" degrees of freedom (e.g., bond stretching) between the respective energy surfaces. Herein, we demonstrate that this problem can be efficiently circumvented using nonequilibrium work (NEW) techniques, i.e., Jarzynski's and Crooks' equations. Initial applications of computing ΔA(NEW)(MM→QM), for blocked amino acids alanine and serine as well as to generate butane's potentials of mean force via the indirect QM/MM FES method, showed marked improvement over traditional FES approaches.

How high energy fluxes may affect Rayleigh–Taylor instability growth in young supernova remnants

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

Kuranz, Carolyn C.; Park, Hye -Sook; Huntington, Channing M.

Here, energy-transport effects can alter the structure that develops as a supernova evolves into a supernova remnant. The Rayleigh–Taylor instability is thought to produce structure at the interface between the stellar ejecta and the circumstellar matter, based on simple models and hydrodynamic simulations. Here we report experimental results from the National Ignition Facility to explore how large energy fluxes, which are present in supernovae, affect this structure. We observed a reduction in Rayleigh–Taylor growth. In analyzing the comparison with supernova SN1993J, a Type II supernova, we found that the energy fluxes produced by heat conduction appear to be larger thanmore » the radiative energy fluxes, and large enough to have dramatic consequences. No reported astrophysical simulations have included radiation and heat conduction self-consistently in modeling supernova remnants and these dynamics should be noted in the understanding of young supernova remnants.« less

How high energy fluxes may affect Rayleigh–Taylor instability growth in young supernova remnants

DOE PAGES

Kuranz, Carolyn C.; Park, Hye -Sook; Huntington, Channing M.; ...

2018-04-19

Here, energy-transport effects can alter the structure that develops as a supernova evolves into a supernova remnant. The Rayleigh–Taylor instability is thought to produce structure at the interface between the stellar ejecta and the circumstellar matter, based on simple models and hydrodynamic simulations. Here we report experimental results from the National Ignition Facility to explore how large energy fluxes, which are present in supernovae, affect this structure. We observed a reduction in Rayleigh–Taylor growth. In analyzing the comparison with supernova SN1993J, a Type II supernova, we found that the energy fluxes produced by heat conduction appear to be larger thanmore » the radiative energy fluxes, and large enough to have dramatic consequences. No reported astrophysical simulations have included radiation and heat conduction self-consistently in modeling supernova remnants and these dynamics should be noted in the understanding of young supernova remnants.« less

Feasibility of generating quantitative composition images in dual energy mammography: a simulation study

NASA Astrophysics Data System (ADS)

Lee, Donghoon; Kim, Ye-seul; Choi, Sunghoon; Lee, Haenghwa; Choi, Seungyeon; Kim, Hee-Joung

2016-03-01

Breast cancer is one of the most common malignancies in women. For years, mammography has been used as the gold standard for localizing breast cancer, despite its limitation in determining cancer composition. Therefore, the purpose of this simulation study is to confirm the feasibility of obtaining tumor composition using dual energy digital mammography. To generate X-ray sources for dual energy mammography, 26 kVp and 39 kVp voltages were generated for low and high energy beams, respectively. Additionally, the energy subtraction and inverse mapping functions were applied to provide compositional images. The resultant images showed that the breast composition obtained by the inverse mapping function with cubic fitting achieved the highest accuracy and least noise. Furthermore, breast density analysis with cubic fitting showed less than 10% error compare to true values. In conclusion, this study demonstrated the feasibility of creating individual compositional images and capability of analyzing breast density effectively.

Macroturbulence in Very High Resolution Atmospheric Models: Evidence for Two Scaling Regimes

NASA Astrophysics Data System (ADS)

Straus, D. M.

2010-12-01

The macro-turbulent properties of the atmosphere's circulation are examined in a number of very high resolution seasonal simulations using the global Nonhydrostatic ICosahedral Atmospheric Model (NICAM) at 7-km horizontal resolution (40 levels), and the forecast model of the European Centre for Medium-Range Weather Forecasts (ECMWF) at T1279 and T2047 spectral resolutions (90-levels). These simulations were carried out as part of an extraordinary collaborative project between the Center for Ocean-Land-Atmosphere Studies (COLA), the University of Tokyo, the Japan Agency for Marine-Earth Science and Technology (JAMSTEC), ECMWF, and the National Institute of Computational Sciences (NICS) The goals of the analysis are to document the rotational and divergence kinetic energy spectral characteristics, to shed light on the different scaling regimes obtained and the role of non-hydrostatic dynamics, and to asses the effects of the smallest scales on the cascades of energy. Simulations with all the models show some evidence of two scaling regimes (power law with steep slope, and a distinctly more shallow slope at smaller scales) for both rotational and divergent kinetic energy. The strength of the evidence for the two-regimes, as well as the wavenumber ranges in which they occur, do differ between models. Analysis of different time scale contributions to the spectra lend insight into the energy transfer mechanism. The implications for dynamical theories of turbulent energy exchange are discussed, as well as difference in approach to compared with multiplicative cascade theories.

Energy and variance budgets of a diffusive staircase with implications for heat flux scaling

NASA Astrophysics Data System (ADS)

Hieronymus, M.; Carpenter, J. R.

2016-02-01

Diffusive convection, the mode of double-diffusive convection that occur when both temperature and salinity increase with increasing depth, is commonplace throughout the high latitude oceans and diffusive staircases constitute an important heat transport process in the Arctic Ocean. Heat and buoyancy fluxes through these staircases are often estimated using flux laws deduced either from laboratory experiments, or from simplified energy or variance budgets. We have done direct numerical simulations of double-diffusive convection at a range of Rayleigh numbers and quantified the energy and variance budgets in detail. This allows us to compare the fluxes in our simulations to those derived using known flux laws and to quantify how well the simplified energy and variance budgets approximate the full budgets. The fluxes are found to agree well with earlier estimates at high Rayleigh numbers, but we find large deviations at low Rayleigh numbers. The close ties between the heat and buoyancy fluxes and the budgets of thermal variance and energy have been utilized to derive heat flux scaling laws in the field of thermal convection. The result is the so called GL-theory, which has been found to give accurate heat flux scaling laws in a very wide parameter range. Diffusive convection has many similarities to thermal convection and an extension of the GL-theory to diffusive convection is also presented and its predictions are compared to the results from our numerical simulations.

Neutron Energy Spectra and Yields from the 7Li(p,n) Reaction for Nuclear Astrophysics

NASA Astrophysics Data System (ADS)

Tessler, M.; Friedman, M.; Schmidt, S.; Shor, A.; Berkovits, D.; Cohen, D.; Feinberg, G.; Fiebiger, S.; Krása, A.; Paul, M.; Plag, R.; Plompen, A.; Reifarth, R.

2016-01-01

Neutrons produced by the 7Li(p, n)7Be reaction close to threshold are widely used to measure the cross section of s-process nucleosynthesis reactions. While experiments have been performed so far with Van de Graaff accelerators, the use of RF accelerators with higher intensities is planned to enable investigations on radioactive isotopes. In parallel, high-power Li targets for the production of high-intensity neutrons at stellar energies are developed at Goethe University (Frankfurt, Germany) and SARAF (Soreq NRC, Israel). However, such setups pose severe challenges for the measurement of the proton beam intensity or the neutron fluence. In order to develop appropriate methods, we studied in detail the neutron energy distribution and intensity produced by the thick-target 7Li(p,n)7Be reaction and compared them to state-of- the-art simulation codes. Measurements were performed with the bunched and chopped proton beam at the Van de Graaff facility of the Institute for Reference Materials and Measurements (IRMM) using the time-of-flight (TOF) technique with thin (1/8") and thick (1") detectors. The importance of detailed simulations of the detector structure and geometry for the conversion of TOF to a neutron energy is stressed. The measured neutron spectra are consistent with those previously reported and agree well with Monte Carlo simulations that include experimentally determined 7Li(p,n) cross sections, two-body kinematics and proton energy loss in the Li-target.

Measuring muon-induced neutrons with liquid scintillation detector at Soudan mine

NASA Astrophysics Data System (ADS)

Zhang, C.; Mei, D.-M.

2014-12-01

We report a direct detection of muon-induced high-energy neutrons with a 12-liter neutron detector fabricated with EJ-301 liquid scintillator operating at Soudan mine for about two years. The detector response to energy from a few MeV up to ˜20 MeV has been calibrated using radioactive sources and cosmic-ray muons. Subsequently, we have calculated the scintillation efficiency for nuclear recoils, up to a few hundred MeV, using Birks' law in the Monte Carlo simulation. Data from an exposure of 655.1 days were analyzed and neutron-induced recoil events were observed in the energy region from 4 to 50 MeV, corresponding to fast neutrons with kinetic energy up to a few hundred MeV, depending on the scattering angle. Combining with the Monte Carlo simulation, the measured muon-induced fast neutron flux is determined to be (2.23 ±0.52 (sta)±0.99 (sys))×10-9 cm-2 s-1 (En >20 MeV ), in a reasonable agreement with the model prediction. The muon flux is found to be (1.65 ±0.02 (sta)±0.1 (sys))×10-7 cm-2 s-1 (Eμ >1 GeV ), consistent with other measurements. As a result, the muon-induced high-energy gamma-ray flux is simulated to be 7.08 ×10-7 cm-2 s-1 (Eγ > 1 MeV ) for the depth of Soudan.

Energy Productivity of the High Velocity Algae Raceway Integrated Design (ARID-HV)

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

Attalah, Said; Waller, Peter M.; Khawam, George

The original Algae Raceway Integrated Design (ARID) raceway was an effective method to increase algae culture temperature in open raceways. However, the energy input was high and flow mixing was poor. Thus, the High Velocity Algae Raceway Integrated Design (ARID-HV) raceway was developed to reduce energy input requirements and improve flow mixing in a serpentine flow path. A prototype ARID-HV system was installed in Tucson, Arizona. Based on algae growth simulation and hydraulic analysis, an optimal ARID-HV raceway was designed, and the electrical energy input requirement (kWh ha-1 d-1) was calculated. An algae growth model was used to compare themore » productivity of ARIDHV and conventional raceways. The model uses a pond surface energy balance to calculate water temperature as a function of environmental parameters. Algae growth and biomass loss are calculated based on rate constants during day and night, respectively. A 10 year simulation of DOE strain 1412 (Chlorella sorokiniana) showed that the ARID-HV raceway had significantly higher production than a conventional raceway for all months of the year in Tucson, Arizona. It should be noted that this difference is species and climate specific and is not observed in other climates and with other algae species. The algae growth model results and electrical energy input evaluation were used to compare the energy productivity (algae production rate/energy input) of the ARID-HV and conventional raceways for Chlorella sorokiniana in Tucson, Arizona. The energy productivity of the ARID-HV raceway was significantly greater than the energy productivity of a conventional raceway for all months of the year.« less

Quantifying Turbulent Kinetic Energy in an Aortic Coarctation with Large Eddy Simulation and Magnetic Resonance Imaging

NASA Astrophysics Data System (ADS)

Lantz, Jonas; Ebbers, Tino; Karlsson, Matts

2012-11-01

In this study, turbulent kinetic energy (TKE) in an aortic coarctation was studied using both a numerical technique (large eddy simulation, LES) and in vivo measurements using magnetic resonance imaging (MRI). High levels of TKE are undesirable, as kinetic energy is extracted from the mean flow to feed the turbulent fluctuations. The patient underwent surgery to widen the coarctation, and the flow before and after surgery was computed and compared to MRI measurements. The resolution of the MRI was about 7 × 7 voxels in axial cross-section while 50x50 mesh cells with increased resolution near the walls was used in the LES simulation. In general, the numerical simulations and MRI measurements showed that the aortic arch had no or very low levels of TKE, while elevated values were found downstream the coarctation. It was also found that TKE levels after surgery were lowered, indicating that the diameter of the constriction was increased enough to decrease turbulence effects. In conclusion, both the numerical simulation and MRI measurements gave very similar results, thereby validating the simulations and suggesting that MRI measured TKE can be used as an initial estimation in clinical practice, while LES results can be used for detailed quantification and further research of aortic flows.

Large Eddy Simulation of a Supercritical Turbulent Mixing Layer

NASA Astrophysics Data System (ADS)

Sheikhi, Reza; Hadi, Fatemeh; Safari, Mehdi

2017-11-01

Supercritical turbulent flows are relevant to a wide range of applications such as supercritical power cycles, gas turbine combustors, rocket propulsion and internal combustion engines. Large eddy simulation (LES) analysis of such flows involves solving mass, momentum, energy and scalar transport equations with inclusion of generalized diffusion fluxes. These equations are combined with a real gas equation of state and the corresponding thermodynamic mixture variables. Subgrid scale models are needed for not only the conventional convective terms but also the additional high pressure effects arising due to the nonlinearity associated with generalized diffusion fluxes and real gas equation of state. In this study, LES is carried out to study the high pressure turbulent mixing of methane with carbon dioxide in a temporally developing mixing layer under supercritical condition. LES results are assessed by comparing with data obtained from direct numerical simulation (DNS) of the same layer. LES predictions agree favorably with DNS data and represent several key supercritical turbulent flow features such as high density gradient regions. Supported by DOE Grant SC0017097; computational support is provided by DOE National Energy Research Scientific Computing Center.

Telescope Array UHECR composition measurement via stereoscopic fluorescence observation

NASA Astrophysics Data System (ADS)

Stroman, Thomas; Bergman, Douglas; Telescope Array Collaboration

2016-03-01

When entering Earth's atmosphere at ultra-high energies, cosmic rays (UHECRs) produce extensive air showers whose longitudinal development is influenced by the incident primary particle's mass. Each longitudinal shower profile reaches its maximum particle count at an atmospheric slant depth Xmax, and the distributions of observed Xmax values can be compared to those predicted by detailed simulations of the air-shower physics and the detector; accurately simulated compositions that most closely resemble that found in nature will produce the best agreement between predicted and observed Xmax distributions. This is the basis of composition measurement at the Telescope Array experiment, the largest and most sensitive UHECR detector in the northern hemisphere. At the perimeter of a large surface-detector array are three fluorescence telescope stations, whose overlapping apertures enable high-precision reconstruction of Xmax from stereoscopic observation of air-shower longitudinal profiles. We present the distribution of Xmax observed during eight years of operation, and from comparisons with several simulated combinations of composition and high-energy hadronic physics, we show that a low primary mass is favored at E >10 18 . 2 eV.

Modeling Energy Efficiency As A Green Logistics Component In Vehicle Assembly Line

NASA Astrophysics Data System (ADS)

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

2016-11-01

This paper uses System Dynamics (SD) simulation to investigate the concept green logistics in terms of energy efficiency in automotive industry. The car manufacturing industry is considered to be one of the highest energy consuming industries. An efficient decision making model is proposed that capture the impacts of strategic decisions on energy consumption and environmental sustainability. 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. SD is the chosen simulation method and the main green logistics issues considered are Carbon Dioxide (CO2) emission and energy utilization. The model will assist decision makers acquire an in-depth understanding of relationship between high level planning and low level operation activities on production, environmental impacts and costs associated. The results of the SD model signify the existence of positive trade-offs between green practices of energy efficiency and the reduction of CO2 emission.

Systematic investigations of low energy Ar ion beam sputtering of Si and Ag

NASA Astrophysics Data System (ADS)

Feder, R.; Frost, F.; Neumann, H.; Bundesmann, C.; Rauschenbach, B.

2013-12-01

Ion beam sputter deposition (IBD) delivers some intrinsic features influencing the growing film properties, because ion properties and geometrical process conditions generate different energy and spatial distributions of the sputtered and scattered particles. Even though IBD has been used for decades, the full capabilities are not investigated systematically and specifically used yet. Therefore, a systematic and comprehensive analysis of the correlation between the properties of the ion beam, the generated secondary particles and backscattered ions and the deposited films needs to be done.A vacuum deposition chamber has been set up which allows ion beam sputtering of different targets under variation of geometrical parameters (ion incidence angle, position of substrates and analytics in respect to the target) and of ion beam parameters (ion species, ion energy) to perform a systematic and comprehensive analysis of the correlation between the properties of the ion beam, the properties of the sputtered and scattered particles, and the properties of the deposited films. A set of samples was prepared and characterized with respect to selected film properties, such as thickness and surface topography. The experiments indicate a systematic influence of the deposition parameters on the film properties as hypothesized before. Because of this influence, the energy distribution of secondary particles was measured using an energy-selective mass spectrometer. Among others, experiments revealed a high-energetic maximum for backscattered primary ions, which shifts with increasing emission angle to higher energies. Experimental data are compared with Monte Carlo simulations done with the well-known Transport and Range of Ions in Matter, Sputtering version (TRIM.SP) code [J.P. Biersack, W. Eckstein, Appl. Phys. A: Mater. Sci. Process. 34 (1984) 73]. The thicknesses of the films are in good agreement with those calculated from simulated particle fluxes. For the positions of the high-energetic maxima in the energy distribution of the backscattered primary ions, a deviation between simulated and measured data was found, most likely originating in a higher energy loss under experimental conditions than considered in the simulation.

Simulations of turbulent compressible flows using periodic boundary conditions: high fidelity on a budget

NASA Astrophysics Data System (ADS)

Beardsell, Guillaume; Blanquart, Guillaume

2017-11-01

In direct numerical simulations (DNS) of turbulent flows, it is often prohibitively expensive to simulate complete flow geometries. For example, to study turbulence-flame interactions, one cannot perform a DNS of a full combustor. Usually, a well-selected portion of the domain is chosen, in this particular case the region around the flame front. In this work, we perform a Reynolds decomposition of the velocity field and solve for the fluctuating part only. The resulting equations are the same as the original Navier-Stokes equations, except for turbulence-generating large scale features of the flow such as mean shear, which appear as forcing terms. This approach allows us to achieve high Reynolds numbers and sustained turbulence while keeping the computational cost reasonable. We have already applied this strategy to incompressible flows, but not to compressible ones, where special care has to be taken regarding the energy equation. Implementation of the resulting additional terms in the finite-difference code NGA is discussed and preliminary results are presented. In particular, we look at the budget of turbulent kinetic energy and internal energy. We are considering applying this technique to turbulent premixed flames.

Investigation of the cylindrical vacuum hohlraum energy in the first implosion experiment at the SGIII laser facility

NASA Astrophysics Data System (ADS)

Zhang, Huasen; Jiang, Wei; Ge, Fengjun; Song, Peng; Zou, Shiyang; Huang, Tianxuan; Li, Sanwei; Yang, Dong; Li, Zhichao; Hou, Lifei; Guo, Liang; Che, Xingsen; Du, Huabing; Xie, Xufei; He, Xiaoan; Li, Chaoguang; Zha, Weiyi; Xu, Tao; Liu, Yonggang; Wei, Huiyue; Liu, Xiangming; Chen, Zhongjing; Zhang, Xing; Yan, Ji; Pu, Yudong; Peng, Xiaoshi; Li, Yulong; Gu, Peijun; Zheng, Wudi; Liu, Jie; Ding, Yongkun; Zhu, Shaoping

2018-02-01

The cylindrical vacuum hohlraum energy at the SGIII laser facility [X. T. He and W. Y. Zhang, Eur. Phys. J. D 44, 227 (2007) and W. Zheng et al., High Power Laser Sci. Eng. 4, e21 (2016)] is investigated for the first time. The hohlraum size and the laser energy are intermediate between the Nova and NIF typical hohlraum experiments. It is found that the SGIII hohlraum exhibits an x-ray conversion efficiency of about 85%, which is more close to that of the NIF hohlraum. The LARED simulations of the SGIII hohlraum underestimate about 15% of the radiation flux measured from the laser entrance hole, while the capsule radiation drive inferred from the x-ray bangtime is roughly consistent with the experiments. The underestimation of the SGIII hohlraum radiation flux is mainly caused by the more enclosed laser entrance hole in the LARED simulation. The comparison between the SGIII and NIF hohlraum simulations by LARED indicates that the LARED generally underestimates the measured radiation flux by 15% for the high x-ray conversion efficiency hohlraums, while it can roughly predict the capsule radiation drive inside the hohlraum.

Liberian macroeconomy and simulation of sectoral energy demand: 1981-2000

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

Hill, L.J.

1984-06-01

The primary purpose of this report is to document the results of a research effort on end-use, sector energy demand in Liberia, West Africa over the 1981-2000 time horizon. The research was undertaken as one component of a much broader integrated energy assessment of Liberia. Other components of the assessment, however, focused on current energy supply and consumption together with future energy supply options for Liberia. This particular report is devoted exclusively to a discussion of Liberian energy demand. The methodology utilized to simulate Liberian sectoral energy demand over the period 1981-2000 involved the recursive interaction of a macroeconomic modelmore » and individual, econometrically-estimated sectoral demand equations. That is, given the projections for gross output in the Liberian economy from the macroeconomic model, sectoral energy demand was simulated. The individual energy demand equations were estimated on the basis of economic variables that are theorized to influence energy consumption in the respective sectors (e.g., price, output). The primary conclusion drawn from the analysis is that, besides being sensitive to changes in international economic activity, the demand for energy in Liberia over the 1981 to 2000 horizon is highly sensitive to internal production of its two primary exports: iron ore and rubber. More specifically, as characterized in the four scenarios, future growth in Liberian energy demand is contingent on the output of three companies: the Liberian American Swedish Mining Company, the Bong Mining Company, and the Firestone Rubber Company. Therefore, expansion of Liberia's energy supply capacity in the future should proceed cautiously. 16 references, 6 figures, 15 tables.« less

Energy deposition of heavy ions in the regime of strong beam-plasma correlations.

PubMed

Gericke, D O; Schlanges, M

2003-03-01

The energy loss of highly charged ions in dense plasmas is investigated. The applied model includes strong beam-plasma correlation via a quantum T-matrix treatment of the cross sections. Dynamic screening effects are modeled by using a Debye-like potential with a velocity dependent screening length that guarantees the known low and high beam velocity limits. It is shown that this phenomenological model is in good agreement with simulation data up to very high beam-plasma coupling. An analysis of the stopping process shows considerably longer ranges and a less localized energy deposition if strong coupling is treated properly.

The internal gravity wave spectrum in two high-resolution global ocean models

NASA Astrophysics Data System (ADS)

Arbic, B. K.; Ansong, J. K.; Buijsman, M. C.; Kunze, E. L.; Menemenlis, D.; Müller, M.; Richman, J. G.; Savage, A.; Shriver, J. F.; Wallcraft, A. J.; Zamudio, L.

2016-02-01

We examine the internal gravity wave (IGW) spectrum in two sets of high-resolution global ocean simulations that are forced concurrently by atmospheric fields and the astronomical tidal potential. We analyze global 1/12th and 1/25th degree HYCOM simulations, and global 1/12th, 1/24th, and 1/48th degree simulations of the MITgcm. We are motivated by the central role that IGWs play in ocean mixing, by operational considerations of the US Navy, which runs HYCOM as an ocean forecast model, and by the impact of the IGW continuum on the sea surface height (SSH) measurements that will be taken by the planned NASA/CNES SWOT wide-swath altimeter mission. We (1) compute the IGW horizontal wavenumber-frequency spectrum of kinetic energy, and interpret the results with linear dispersion relations computed from the IGW Sturm-Liouville problem, (2) compute and similarly interpret nonlinear spectral kinetic energy transfers in the IGW band, (3) compute and similarly interpret IGW contributions to SSH variance, (4) perform comparisons of modeled IGW kinetic energy frequency spectra with moored current meter observations, and (5) perform comparisons of modeled IGW kinetic energy vertical wavenumber-frequency spectra with moored observations. This presentation builds upon our work in Muller et al. (2015, GRL), who performed tasks (1), (2), and (4) in 1/12th and 1/25th degree HYCOM simulations, for one region of the North Pacific. New for this presentation are tasks (3) and (5), the inclusion of MITgcm solutions, and the analysis of additional ocean regions.

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

Nord, B.; Amara, A.; Refregier, A.

The nature of dark matter, dark energy and large-scale gravity pose some of the most pressing questions in cosmology today. These fundamental questions require highly precise measurements, and a number of wide-field spectroscopic survey instruments are being designed to meet this requirement. A key component in these experiments is the development of a simulation tool to forecast science performance, define requirement flow-downs, optimize implementation, demonstrate feasibility, and prepare for exploitation. We present SPOKES (SPectrOscopic KEn Simulation), an end-to-end simulation facility for spectroscopic cosmological surveys designed to address this challenge. SPOKES is based on an integrated infrastructure, modular function organization, coherentmore » data handling and fast data access. These key features allow reproducibility of pipeline runs, enable ease of use and provide flexibility to update functions within the pipeline. The cyclic nature of the pipeline offers the possibility to make the science output an efficient measure for design optimization and feasibility testing. We present the architecture, first science, and computational performance results of the simulation pipeline. The framework is general, but for the benchmark tests, we use the Dark Energy Spectrometer (DESpec), one of the early concepts for the upcoming project, the Dark Energy Spectroscopic Instrument (DESI). As a result, we discuss how the SPOKES framework enables a rigorous process to optimize and exploit spectroscopic survey experiments in order to derive high-precision cosmological measurements optimally.« less

Shock experiments and numerical simulations on low energy portable electrically exploding foil accelerators

NASA Astrophysics Data System (ADS)

Saxena, A. K.; Kaushik, T. C.; Gupta, Satish C.

2010-03-01

Two low energy (1.6 and 8 kJ) portable electrically exploding foil accelerators are developed for moderately high pressure shock studies at small laboratory scale. Projectile velocities up to 4.0 km/s have been measured on Kapton flyers of thickness 125 μm and diameter 8 mm, using an in-house developed Fabry-Pérot velocimeter. An asymmetric tilt of typically few milliradians has been measured in flyers using fiber optic technique. High pressure impact experiments have been carried out on tantalum, and aluminum targets up to pressures of 27 and 18 GPa, respectively. Peak particle velocities at the target-glass interface as measured by Fabry-Pérot velocimeter have been found in good agreement with the reported equation of state data. A one-dimensional hydrodynamic code based on realistic models of equation of state and electrical resistivity has been developed to numerically simulate the flyer velocity profiles. The developed numerical scheme is validated against experimental and simulation data reported in literature on such systems. Numerically computed flyer velocity profiles and final flyer velocities have been found in close agreement with the previously reported experimental results with a significant improvement over reported magnetohydrodynamic simulations. Numerical modeling of low energy systems reported here predicts flyer velocity profiles higher than experimental values, indicating possibility of further improvement to achieve higher shock pressures.

Transition between B-DNA and Z-DNA: free energy landscape for the B-Z junction propagation.

PubMed

Lee, Juyong; Kim, Yang-Gyun; Kim, Kyeong Kyu; Seok, Chaok

2010-08-05

Canonical, right-handed B-DNA can be transformed into noncanonical, left-handed Z-DNA in vitro at high salt concentrations or in vivo under physiological conditions. The molecular mechanism of this drastic conformational transition is still unknown despite numerous studies. Inspired by the crystal structure of a B-Z junction and the previous zipper model, we show here, with the aid of molecular dynamics simulations, that a stepwise propagation of a B-Z junction is a highly probable pathway for the B-Z transition. In this paper, the movement of a B-Z junction by a two-base-pair step in a double-strand nonamer, [d(GpCpGpCpGpCpGpCpG)](2), is considered. Targeted molecular dynamics simulations and umbrella sampling for this transition resulted in a transition pathway with a free energy barrier of 13 kcal/mol. This barrier is much more favorable than those obtained from previous atomistic simulations that lead to concerted transitions of the whole strands. The free energy difference between B-DNA and Z-DNA evaluated from our simulation is 0.9 kcal/mol per dinucleotide unit, which is consistent with previous experiments. The current computation thus strongly supports the proposal that the B-Z transition involves a relatively fast extension of B-DNA or Z-DNA by sequential propagation of B-Z junctions once nucleation of junctions is established.

Signatures Of Coronal Heating Driven By Footpoint Shuffling: Closed and Open Structures.

NASA Astrophysics Data System (ADS)

Velli, M. C. M.; Rappazzo, A. F.; Dahlburg, R. B.; Einaudi, G.; Ugarte-Urra, I.

2017-12-01

We have previously described the characteristic state of the confined coronal magnetic field as a special case of magnetically dominated magnetohydrodynamic (MHD) turbulence, where the free energy in the transverse magnetic field is continuously cascaded to small scales, even though the overall kinetic energy is small. This coronal turbulence problem is defined by the photospheric boundary conditions: here we discuss recent numerical simulations of the fully compressible 3D MHD equations using the HYPERION code. Loops are forced at their footpoints by random photospheric motions, energizing the field to a state with continuous formation and dissipation of field-aligned current sheets: energy is deposited at small scales where heating occurs. Only a fraction of the coronal mass and volume gets heated at any time. Temperature and density are highly structured at scales that, in the solar corona, remain observationally unresolved: the plasma of simulated loops is multithermal, where highly dynamical hotter and cooler plasma strands are scattered throughout the loop at sub-observational scales. We will also compare Reduced MHD simulations with fully compressible simulations and photospheric forcings with different time-scales compared to the Alfv'en transit time. Finally, we will discuss the differences between the closed field and open field (solar wind) turbulence heating problem, leading to observational consequences that may be amenable to Parker Solar Probe and Solar Orbiter.

Energy deposition measurements of single 1H, 4He and 12C ions of therapeutic energies in a silicon pixel detector

NASA Astrophysics Data System (ADS)

Gehrke, T.; Burigo, L.; Arico, G.; Berke, S.; Jakubek, J.; Turecek, D.; Tessonnier, T.; Mairani, A.; Martišíková, M.

2017-04-01

In the field of ion-beam radiotherapy and space applications, measurements of the energy deposition of single ions in thin layers are of interest for dosimetry and imaging. The present work investigates the capability of a pixelated detector Timepix to measure the energy deposition of single ions in therapeutic proton, helium- and carbon-ion beams in a 300 μm-thick sensitive silicon layer. For twelve different incident beams, the measured energy deposition distributions of single ions are compared to the expected energy deposition spectra, which were predicted by detailed Monte Carlo simulations using the FLUKA code. A methodology for the analysis of the measured data is introduced in order to identify and reject signals that are either degraded or caused by multiple overlapping ions. Applying a newly proposed linear recalibration, the energy deposition measurements are in good agreement with the simulations. The twelve measured mean energy depositions between 0.72 MeV/mm and 56.63 MeV/mm in a partially depleted silicon sensor do not deviate more than 7% from the corresponding simulated values. Measurements of energy depositions above 10 MeV/mm with a fully depleted sensor are found to suffer from saturation effects due to the too high per-pixel signal. The utilization of thinner sensors, in which a lower signal is induced, could further improve the performance of the Timepix detector for energy deposition measurements.

A Simple Climate Model Program for High School Education

NASA Astrophysics Data System (ADS)

Dommenget, D.

2012-04-01

The future climate change projections of the IPCC AR4 are based on GCM simulations, which give a distinct global warming pattern, with an arctic winter amplification, an equilibrium land sea contrast and an inter-hemispheric warming gradient. While these simulations are the most important tool of the IPCC predictions, the conceptual understanding of these predicted structures of climate change are very difficult to reach if only based on these highly complex GCM simulations and they are not accessible for ordinary people. In this study presented here we will introduce a very simple gridded globally resolved energy balance model based on strongly simplified physical processes, which is capable of simulating the main characteristics of global warming. The model shall give a bridge between the 1-dimensional energy balance models and the fully coupled 4-dimensional complex GCMs. It runs on standard PC computers computing globally resolved climate simulation with 2yrs per second or 100,000yrs per day. The program can compute typical global warming scenarios in a few minutes on a standard PC. The computer code is only 730 line long with very simple formulations that high school students should be able to understand. The simple model's climate sensitivity and the spatial structure of the warming pattern is within the uncertainties of the IPCC AR4 models simulations. It is capable of simulating the arctic winter amplification, the equilibrium land sea contrast and the inter-hemispheric warming gradient with good agreement to the IPCC AR4 models in amplitude and structure. The program can be used to do sensitivity studies in which students can change something (e.g. reduce the solar radiation, take away the clouds or make snow black) and see how it effects the climate or the climate response to changes in greenhouse gases. This program is available for every one and could be the basis for high school education. Partners for a high school project are wanted!

Mock Data Challenge for the MPD/NICA Experiment on the HybriLIT Cluster

NASA Astrophysics Data System (ADS)

Gertsenberger, Konstantin; Rogachevsky, Oleg

2018-02-01

Simulation of data processing before receiving first experimental data is an important issue in high-energy physics experiments. This article presents the current Event Data Model and the Mock Data Challenge for the MPD experiment at the NICA accelerator complex which uses ongoing simulation studies to exercise in a stress-testing the distributed computing infrastructure and experiment software in the full production environment from simulated data through the physical analysis.

Deforestation Induced Climate Change: Effects of Spatial Scale.

PubMed

Longobardi, Patrick; Montenegro, Alvaro; Beltrami, Hugo; Eby, Michael

2016-01-01

Deforestation is associated with increased atmospheric CO2 and alterations to the surface energy and mass balances that can lead to local and global climate changes. Previous modelling studies show that the global surface air temperature (SAT) response to deforestation depends on latitude, with most simulations showing that high latitude deforestation results in cooling, low latitude deforestation causes warming and that the mid latitude response is mixed. These earlier conclusions are based on simulated large scal land cover change, with complete removal of trees from whole latitude bands. Using a global climate model we examine the effects of removing fractions of 5% to 100% of forested areas in the high, mid and low latitudes. All high latitude deforestation scenarios reduce mean global SAT, the opposite occurring for low latitude deforestation, although a decrease in SAT is simulated over low latitude deforested areas. Mid latitude SAT response is mixed. In all simulations deforested areas tend to become drier and have lower SAT, although soil temperatures increase over deforested mid and low latitude grid cells. For high latitude deforestation fractions of 45% and above, larger net primary productivity, in conjunction with colder and drier conditions after deforestation cause an increase in soil carbon large enough to produce a net decrease of atmospheric CO2. Our results reveal the complex interactions between soil carbon dynamics and other climate subsystems in the energy partition responses to land cover change.

Uniform rovibrational collisional N2 bin model for DSMC, with application to atmospheric entry flows

NASA Astrophysics Data System (ADS)

Torres, E.; Bondar, Ye. A.; Magin, T. E.

2016-11-01

A state-to-state model for internal energy exchange and molecular dissociation allows for high-fidelity DSMC simulations. Elementary reaction cross sections for the N2 (v, J)+ N system were previously extracted from a quantum-chemical database, originally compiled at NASA Ames Research Center. Due to the high computational cost of simulating the full range of inelastic collision processes (approx. 23 million reactions), a coarse-grain model, called the Uniform RoVibrational Collisional (URVC) bin model can be used instead. This allows to reduce the original 9390 rovibrational levels of N2 to 10 energy bins. In the present work, this reduced model is used to simulate a 2D flow configuration, which more closely reproduces the conditions of high-speed entry into Earth's atmosphere. For this purpose, the URVC bin model had to be adapted for integration into the "Rarefied Gas Dynamics Analysis System" (RGDAS), a separate high-performance DSMC code capable of handling complex geometries and parallel computations. RGDAS was developed at the Institute of Theoretical and Applied Mechanics in Novosibirsk, Russia for use by the European Space Agency (ESA) and shares many features with the well-known SMILE code developed by the same group. We show that the reduced mechanism developed previously can be implemented in RGDAS, and the results exhibit nonequilibrium effects consistent with those observed in previous 1D-simulations.

Deforestation Induced Climate Change: Effects of Spatial Scale

PubMed Central

Longobardi, Patrick; Montenegro, Alvaro; Beltrami, Hugo; Eby, Michael

2016-01-01

Deforestation is associated with increased atmospheric CO2 and alterations to the surface energy and mass balances that can lead to local and global climate changes. Previous modelling studies show that the global surface air temperature (SAT) response to deforestation depends on latitude, with most simulations showing that high latitude deforestation results in cooling, low latitude deforestation causes warming and that the mid latitude response is mixed. These earlier conclusions are based on simulated large scal land cover change, with complete removal of trees from whole latitude bands. Using a global climate model we examine the effects of removing fractions of 5% to 100% of forested areas in the high, mid and low latitudes. All high latitude deforestation scenarios reduce mean global SAT, the opposite occurring for low latitude deforestation, although a decrease in SAT is simulated over low latitude deforested areas. Mid latitude SAT response is mixed. In all simulations deforested areas tend to become drier and have lower SAT, although soil temperatures increase over deforested mid and low latitude grid cells. For high latitude deforestation fractions of 45% and above, larger net primary productivity, in conjunction with colder and drier conditions after deforestation cause an increase in soil carbon large enough to produce a net decrease of atmospheric CO2. Our results reveal the complex interactions between soil carbon dynamics and other climate subsystems in the energy partition responses to land cover change. PMID:27100667

SciDAC GSEP: Gyrokinetic Simulation of Energetic Particle Turbulence and Transport

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

Lin, Zhihong

Energetic particle (EP) confinement is a key physics issue for burning plasma experiment ITER, the crucial next step in the quest for clean and abundant energy, since ignition relies on self-heating by energetic fusion products (α-particles). Due to the strong coupling of EP with burning thermal plasmas, plasma confinement property in the ignition regime is one of the most uncertain factors when extrapolating from existing fusion devices to the ITER tokamak. EP population in current tokamaks are mostly produced by auxiliary heating such as neutral beam injection (NBI) and radio frequency (RF) heating. Remarkable progress in developing comprehensive EP simulationmore » codes and understanding basic EP physics has been made by two concurrent SciDAC EP projects GSEP funded by the Department of Energy (DOE) Office of Fusion Energy Science (OFES), which have successfully established gyrokinetic turbulence simulation as a necessary paradigm shift for studying the EP confinement in burning plasmas. Verification and validation have rapidly advanced through close collaborations between simulation, theory, and experiment. Furthermore, productive collaborations with computational scientists have enabled EP simulation codes to effectively utilize current petascale computers and emerging exascale computers. We review here key physics progress in the GSEP projects regarding verification and validation of gyrokinetic simulations, nonlinear EP physics, EP coupling with thermal plasmas, and reduced EP transport models. Advances in high performance computing through collaborations with computational scientists that enable these large scale electromagnetic simulations are also highlighted. These results have been widely disseminated in numerous peer-reviewed publications including many Phys. Rev. Lett. papers and many invited presentations at prominent fusion conferences such as the biennial International Atomic Energy Agency (IAEA) Fusion Energy Conference and the annual meeting of the American Physics Society, Division of Plasma Physics (APS-DPP).« less

Simulation of the Acoustic Pulse Expected from the Interaction of Ultra-High Energy Neutrinos and Seawater

DTIC Science & Technology

2006-03-01

the diameter. This equation is given by Sulak et. al. [1979] as: Eq 3 2 2 sin 8 o p EK cP C r d x ≅ x ’ Where sinLx π θ λ ⎛ ⎞= ⎜ ⎟ ⎝ ⎠ , L is...and others, "Sensitivity of an Underwater Acoustic Array to Ultra-High Energy Neutrinos", Astroparticle Physics, n.17, 2002. Sulak , L., Armstrong

SU-F-T-84: Measurement and Monte-Carlo Simulation of Electron Phase Spaces Using a Wide Angle Magnetic Electron Spectrometer

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

Englbrecht, F; Lindner, F; Bin, J

2016-06-15

Purpose: To measure and simulate well-defined electron spectra using a linear accelerator and a permanent-magnetic wide-angle spectrometer to test the performance of a novel reconstruction algorithm for retrieval of unknown electron-sources, in view of application to diagnostics of laser-driven particle acceleration. Methods: Six electron energies (6, 9, 12, 15, 18 and 21 MeV, 40cm × 40cm field-size) delivered by a Siemens Oncor linear accelerator were recorded using a permanent-magnetic wide-angle electron spectrometer (150mT) with a one dimensional slit (0.2mm × 5cm). Two dimensional maps representing beam-energy and entrance-position along the slit were measured using different scintillating screens, read by anmore » online CMOS detector of high resolution (0.048mm × 0.048mm pixels) and large field of view (5cm × 10cm). Measured energy-slit position maps were compared to forward FLUKA simulations of electron transport through the spectrometer, starting from IAEA phase-spaces of the accelerator. The latter ones were validated against measured depth-dose and lateral profiles in water. Agreement of forward simulation and measurement was quantified in terms of position and shape of the signal distribution on the detector. Results: Measured depth-dose distributions and lateral profiles in the water phantom showed good agreement with forward simulations of IAEA phase-spaces, thus supporting usage of this simulation source in the study. Measured energy-slit position maps and those obtained by forward Monte-Carlo simulations showed satisfactory agreement in shape and position. Conclusion: Well-defined electron beams of known energy and shape will provide an ideal scenario to study the performance of a novel reconstruction algorithm using measured and simulated signal. Future work will increase the stability and convergence of the reconstruction-algorithm for unknown electron sources, towards final application to the electrons which drive the interaction of TW-class laser pulses with nanometer thin target foils to accelerate protons and ions to multi-MeV kinetic energy. Cluster of Excellence of the German Research Foundation (DFG) “Munich-Centre for Advanced Photonics”.« less