Numerical Modeling of Active Flow Control in a Boundary Layer Ingesting Offset Inlet

NASA Technical Reports Server (NTRS)

Allan, Brian G.; Owens, Lewis R.; Berrier, Bobby L.

2004-01-01

This investigation evaluates the numerical prediction of flow distortion and pressure recovery for a boundary layer ingesting offset inlet with active flow control devices. The numerical simulations are computed using a Reynolds averaged Navier-Stokes code developed at NASA. The numerical results are validated by comparison to experimental wind tunnel tests conducted at NASA Langley Research Center at both low and high Mach numbers. Baseline comparisons showed good agreement between numerical and experimental results. Numerical simulations for the inlet with passive and active flow control also showed good agreement at low Mach numbers where experimental data has already been acquired. Numerical simulations of the inlet at high Mach numbers with flow control jets showed an improvement of the flow distortion. Studies on the location of the jet actuators, for the high Mach number case, were conducted to provide guidance for the design of a future experimental wind tunnel test.

Measurement and simulation of deformation and stresses in steel casting

NASA Astrophysics Data System (ADS)

Galles, D.; Monroe, C. A.; Beckermann, C.

2012-07-01

Experiments are conducted to measure displacements and forces during casting of a steel bar in a sand mold. In some experiments the bar is allowed to contract freely, while in others the bar is manually strained using embedded rods connected to a frame. Solidification and cooling of the experimental castings are simulated using a commercial code, and good agreement between measured and predicted temperatures is obtained. The deformations and stresses in the experiments are simulated using an elasto-viscoplastic finite-element model. The high temperature mechanical properties are estimated from data available in the literature. The mush is modeled using porous metal plasticity theory, where the coherency and coalescence solid fraction are taken into account. Good agreement is obtained between measured and predicted displacements and forces. The results shed considerable light on the modeling of stresses in steel casting and help in developing more accurate models for predicting hot tears and casting distortions.

Numerical simulation of miscible viscous fingering with viscosity change in a displacing fluid by chemical reaction

NASA Astrophysics Data System (ADS)

Omori, Keiichiro; Nagatsu, Yuichiro

2017-11-01

Viscous fingering (VF) with viscosity changes by chemical reactions in case of miscible systems have been investigated both experimentally and theoretically in the recent years. Nagatsu et al. investigated experimentally miscible VF in which viscosity of the displaced fluid or the displacing one is changed by fast chemical reaction They showed that VF was more dense by the viscosity increase whereas less dense by the viscosity increase regardless of whether the viscosity change occurs in the displaced fluid or displacing one. From a theoretical viewpoint, numerical simulation performed on the reactive VF where viscosity of the displaced fluid is changed by instantaneously fast chemical reaction. The results had a good agreement with those in the corresponding experiment. In this work, we have conducted numerical simulation on such reactive VF where viscosity of the displacing fluid is changed. We have found the results have a good agreement with the corresponding experimental ones.

Modeling the effect of control on the wake of a utility-scale turbine via large-eddy simulation

NASA Astrophysics Data System (ADS)

Yang, Xiaolei; Annoni, Jennifer; Seiler, Pete; Sotiropoulos, Fotis

2014-06-01

A model of the University of Minnesota EOLOS research turbine (Clipper Liberty C96) is developed, integrating the C96 torque control law with a high fidelity actuator line large- eddy simulation (LES) model. Good agreement with the blade element momentum theory is obtained for the power coefficient curve under uniform inflow. Three different cases, fixed rotor rotational speed ω, fixed tip-speed ratio (TSR) and generator torque control, have been simulated for turbulent inflow. With approximately the same time-averaged ω, the time- averaged power is in good agreement with measurements for all three cases. Although the time-averaged aerodynamic torque is nearly the same for the three cases, the root-mean-square (rms) of the aerodynamic torque fluctuations is significantly larger for the case with fixed ω. No significant differences have been observed for the time-averaged flow fields behind the turbine for these three cases.

TEMPEST code simulations of hydrogen distribution in reactor containment structures. Final report

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

Trent, D.S.; Eyler, L.L.

The mass transport version of the TEMPEST computer code was used to simulate hydrogen distribution in geometric configurations relevant to reactor containment structures. Predicted results of Battelle-Frankfurt hydrogen distribution tests 1 to 6, and 12 are presented. Agreement between predictions and experimental data is good. Best agreement is obtained using the k-epsilon turbulence model in TEMPEST in flow cases where turbulent diffusion and stable stratification are dominant mechanisms affecting transport. The code's general analysis capabilities are summarized.

A precise mass function in the excursion set approach

NASA Astrophysics Data System (ADS)

Del Popolo, Antonino

2017-04-01

In the present paper, using previous results from Del Popolo papers, we show how the mass function evolution can be obtained in the framework of a spherical collapse model, which has been modified to take account of dynamical friction, the cosmological constant, and angular momentum which proto-structures acquire through tidal interaction with neighbouring ones. We found an improved barrier which is in excellent agreement with simulations. The quoted barrier is used to calculated the mass function. In the case of the ΛCDM paradigm, our mass function is in good agreement (within some %) with the mass function of Klypin's Bolshoi simulation for the virial mass range 5 × 109 - 5 × 1014h-1M⊙, and 0 ≾ z ≿ 10. Similar agreement is obtained with Tinker's mass function, and Castorina's simulations.

Polar Ozone Loss Rates: Comparison Of Match Observations With Simulations Of 3-D Chemical Transport Model And Box Model

NASA Astrophysics Data System (ADS)

Tripathi, O. P.; Godin-Beekmann, S.; Lefevre, F.; Marchand, M.; Pazmino, A.; Hauchecorne, A.

2005-12-01

Model simulations of ozone loss rates during recent arctic and Antarctic winters are compared with the observed ozone loss rates from the match technique. Arctic winters 1994/1995, 1999/2000, 2002/2003 and the Antarctic winter 2003 were considered for the analysis. We use a high resolution chemical transport model MIMOSA-CHIM and REPROBUS box model for the calculation of ozone loss rates. Trajectory model calculations show that the ozone loss rates are dependent on the initialization fields. On the one hand when chemical fields are initialized by UCAM (University of Cambridge SLIMCAT model simulated fields) the loss rates were underestimated by a factor of two whereas on the other hand when it is initialized by UL (University of Leeds) fields the model loss rates are in a very good agreement with match loss rates at lower levels. The study shows a very good agreement between MIMOSA-CHIM simulation and match observation in 1999/2000 winter at both levels, 450 and 500 K, except slight underestimation in March at 500 K. But in January we have a very good agreement. This is also true for 1994/1995 when we consider simulated ozone loss rate in view of the ECMWF wind deficiency assuming that match observations were not made on isolated trajectories. Sensitivity tests, by changing JCl2O2 value, particle number density and heating rates, performed for the arctic winter 1999/2000 shows that we need to improve our understanding of particle number density and heating rate calculation mechanism. Burkholder JCl2O2 has improved the comparison of MIMOSA-CHIM model results with observations (Tripathi et al., 2005). In the same study the comparison results were shown to improved by changing heating rates and number density through NAT particle sedimentation.

Atomistic simulations of the optical absorption of type-II CdSe/ZnTe superlattices

PubMed Central

2012-01-01

We perform accurate tight binding simulations to design type-II short-period CdSe/ZnTe superlattices suited for photovoltaic applications. Absorption calculations demonstrate a very good agreement with optical results with threshold strongly depending on the chemical species near interfaces. PMID:23031315

Consider a non-spherical elephant: computational fluid dynamics simulations of heat transfer coefficients and drag verified using wind tunnel experiments.

PubMed

Dudley, Peter N; Bonazza, Riccardo; Porter, Warren P

2013-07-01

Animal momentum and heat transfer analysis has historically used direct animal measurements or approximations to calculate drag and heat transfer coefficients. Research can now use modern 3D rendering and computational fluid dynamics software to simulate animal-fluid interactions. Key questions are the level of agreement between simulations and experiments and how superior they are to classical approximations. In this paper we compared experimental and simulated heat transfer and drag calculations on a scale model solid aluminum African elephant casting. We found good agreement between experimental and simulated data and large differences from classical approximations. We used the simulation results to calculate coefficients for heat transfer and drag of the elephant geometry. Copyright © 2013 Wiley Periodicals, Inc.

Computation of large-scale statistics in decaying isotropic turbulence

NASA Technical Reports Server (NTRS)

Chasnov, Jeffrey R.

1993-01-01

We have performed large-eddy simulations of decaying isotropic turbulence to test the prediction of self-similar decay of the energy spectrum and to compute the decay exponents of the kinetic energy. In general, good agreement between the simulation results and the assumption of self-similarity were obtained. However, the statistics of the simulations were insufficient to compute the value of gamma which corrects the decay exponent when the spectrum follows a k(exp 4) wave number behavior near k = 0. To obtain good statistics, it was found necessary to average over a large ensemble of turbulent flows.

Accretional evolution of a planetesimal swarm. I - A new simulation

NASA Technical Reports Server (NTRS)

Spaute, Dominique; Weidenschilling, Stuart J.; Davis, Donald R.; Marzari, Francesco

1991-01-01

This novel simulation of planetary accretion simultaneously treats many interacting heliocentric distance zones and characterizes planetesimals via Keplerian elements. The numerical code employed, in addition to following the size distribution and the orbit-element distribution of a planetesimal swarm from arbitrary size and orbit distributions, treats a small number of the largest bodies as discrete objects with individual orbits. The accretion algorithm used yields good agreement with the analytic solutions; agreement is also obtained with the results of Weatherill and Stewart (1989) for gravitational accretion of planetesimals having equivalent initial conditions.

Monte Carlo simulation for Neptun 10 PC medical linear accelerator and calculations of output factor for electron beam

PubMed Central

Bahreyni Toossi, Mohammad Taghi; Momennezhad, Mehdi; Hashemi, Seyed Mohammad

2012-01-01

Aim Exact knowledge of dosimetric parameters is an essential pre-requisite of an effective treatment in radiotherapy. In order to fulfill this consideration, different techniques have been used, one of which is Monte Carlo simulation. Materials and methods This study used the MCNP-4Cb to simulate electron beams from Neptun 10 PC medical linear accelerator. Output factors for 6, 8 and 10 MeV electrons applied to eleven different conventional fields were both measured and calculated. Results The measurements were carried out by a Wellhofler-Scanditronix dose scanning system. Our findings revealed that output factors acquired by MCNP-4C simulation and the corresponding values obtained by direct measurements are in a very good agreement. Conclusion In general, very good consistency of simulated and measured results is a good proof that the goal of this work has been accomplished. PMID:24377010

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Direct folding simulation of helical proteins using an effective polarizable bond force field.

PubMed

Duan, Lili; Zhu, Tong; Ji, Changge; Zhang, Qinggang; Zhang, John Z H

2017-06-14

We report a direct folding study of seven helical proteins (, Trpcage, , C34, N36, , ) ranging from 17 to 53 amino acids through standard molecular dynamics simulations using a recently developed polarizable force field-Effective Polarizable Bond (EPB) method. The backbone RMSDs, radius of gyrations, native contacts and native helix content are in good agreement with the experimental results. Cluster analysis has also verified that these folded structures with the highest population are in good agreement with their corresponding native structures for these proteins. In addition, the free energy landscape of seven proteins in the two dimensional space comprised of RMSD and radius of gyration proved that these folded structures are indeed of the lowest energy conformations. However, when the corresponding simulations were performed using the standard (nonpolarizable) AMBER force fields, no stable folded structures were observed for these proteins. Comparison of the simulation results based on a polarizable EPB force field and a nonpolarizable AMBER force field clearly demonstrates the importance of polarization in the folding of stable helical structures.

Computational Modelling of Patella Femoral Kinematics During Gait Cycle and Experimental Validation

NASA Astrophysics Data System (ADS)

Maiti, Raman

2016-06-01

The effect of loading and boundary conditions on patellar mechanics is significant due to the complications arising in patella femoral joints during total knee replacements. To understand the patellar mechanics with respect to loading and motion, a computational model representing the patella femoral joint was developed and validated against experimental results. The computational model was created in IDEAS NX and simulated in MSC ADAMS/VIEW software. The results obtained in the form of internal external rotations and anterior posterior displacements for a new and experimentally simulated specimen for patella femoral joint under standard gait condition were compared with experimental measurements performed on the Leeds ProSim knee simulator. A good overall agreement between the computational prediction and the experimental data was obtained for patella femoral kinematics. Good agreement between the model and the past studies was observed when the ligament load was removed and the medial lateral displacement was constrained. The model is sensitive to ±5 % change in kinematics, frictional, force and stiffness coefficients and insensitive to time step.

Einsatz hydrogeochemischer Modelle in der Wasseraufbereitung

NASA Astrophysics Data System (ADS)

Wisotzky, Frank

2012-09-01

As part of a model-data investigation project, results of several water treatment studies were compared with hydrochemical models. The models used comparable hydrogeological reaction types that occur within aquifers and water treatment processes. They were tested on 3 different examples of water softening, de-nitrification and iron removal. Comparison of simulated and measured water chemical dynamics showed good agreement. In addition to mixing and formation of complexes, de-acidification and de-carbonisation processes were reproduced in the first example. The second example investigated de-nitrification in a straw filter and in a water plant filter with subsequent aeration. The third example showed iron removal where reactions with partially combusted dolomite were simulated with a computer model. All simulations showed good agreement with the observed data. The models have the advantage of yielding parameter results that are difficult to measure. This includes nitrogen gas release and the content of reacted and degradable organic substances. These tools may help to provide better insights into water treatment reactions.

Computational Modelling of Patella Femoral Kinematics During Gait Cycle and Experimental Validation

NASA Astrophysics Data System (ADS)

Maiti, Raman

2018-06-01

The effect of loading and boundary conditions on patellar mechanics is significant due to the complications arising in patella femoral joints during total knee replacements. To understand the patellar mechanics with respect to loading and motion, a computational model representing the patella femoral joint was developed and validated against experimental results. The computational model was created in IDEAS NX and simulated in MSC ADAMS/VIEW software. The results obtained in the form of internal external rotations and anterior posterior displacements for a new and experimentally simulated specimen for patella femoral joint under standard gait condition were compared with experimental measurements performed on the Leeds ProSim knee simulator. A good overall agreement between the computational prediction and the experimental data was obtained for patella femoral kinematics. Good agreement between the model and the past studies was observed when the ligament load was removed and the medial lateral displacement was constrained. The model is sensitive to ±5 % change in kinematics, frictional, force and stiffness coefficients and insensitive to time step.

Simulation and characterization of silicon-based 0.5-MHz ultrasonic nozzles

NASA Astrophysics Data System (ADS)

Song, Y. L.; Tsai, S. C.; Chen, W. J.; Chou, Y. F.; Tseng, T. K.; Tsai, C. S.

2004-01-01

This paper compares the simulation results with the experimental results of impedance analysis and longitudinal vibration measurement of micro-fabricated 0.5 MHz silicon-based ultrasonic nozzles. Impedance analysis serves as a good diagnostic tool for evaluation of longitudinal vibration of the nozzles. Each nozzle is made of a piezoelectric drive section and a silicon-resonator consisting of multiple Fourier horns each with half wavelength design and twice amplitude magnification. The experimental results verified the simulation prediction of one pure longitudinal vibration mode at the resonant frequency in excellent agreement with the design value. Furthermore, at the resonant frequency, the measured longitudinal vibration amplitude gain at the nozzle tip increases as the number of Fourier horns (n) increases in good agreement with the theoretical value of 2n. Using this design, very high vibration amplitude at the nozzle tip can be achieved with no reduction in the tip cross sectional area. Therefore, the required electric drive power should be drastically reduced, decreasing the likelihood of transducer failure in ultrasonic atomization.

Simulation of gamma-initiated showers

NASA Technical Reports Server (NTRS)

Stamenov, Y.; Vancov, K.; Vodenicharova, T.

1985-01-01

The main average characteristics of muon, electron and hadron components of extensive air showers were calculate using a standard model of nuclear interaction. The obtained results are in good agreement with Tien Shan experimental data.

A Numerical Analysis of Heat Transfer and Effectiveness on Film Cooled Turbine Blade Tip Models

NASA Technical Reports Server (NTRS)

Ameri, A. A.; Rigby, D. L.

1999-01-01

A computational study has been performed to predict the distribution of convective heat transfer coefficient on a simulated blade tip with cooling holes. The purpose of the examination was to assess the ability of a three-dimensional Reynolds-averaged Navier-Stokes solver to predict the rate of tip heat transfer and the distribution of cooling effectiveness. To this end, the simulation of tip clearance flow with blowing of Kim and Metzger was used. The agreement of the computed effectiveness with the data was quite good. The agreement with the heat transfer coefficient was not as good but improved away from the cooling holes. Numerical flow visualization showed that the uniformity of wetting of the surface by the film cooling jet is helped by the reverse flow due to edge separation of the main flow.

Simulation of the Tornado Event of 22 March, 2013 over Brahmanbaria, Bangladesh using WRF Model with 3DVar DA techniques

NASA Astrophysics Data System (ADS)

Ahasan, M. N.; Alam, M. M.; Debsarma, S. K.

2015-02-01

A severe thunderstorm produced a tornado (F2 on the enhanced Fujita-Pearson scale), which affected the Brahmanbaria district of Bangladesh during 1100-1130 UTC of 22 March, 2013. The tornado consumed 38, injured 388 and caused a huge loss of property. The total length travelled by the tornado was about 12-15 km and about 1728 households were affected. An attempt has been made to simulate this rare event using the Weather Research and Forecasting (WRF) model. The model was run in a single domain at 9 km resolution for a period of 24 hrs, starting at 0000 UTC on 22 March, 2013. The meteorological conditions that led to form this tornado have been analyzed. The model simulated meteorological conditions are compared with that of a `no severe thunderstorm observed day' on 22 March, 2012. Thus, the model also ran in the same domain at same resolution for 24 hrs, starting at 0000 UTC on 22 March, 2012. The model simulated meteorological parameters are consistent with each other, and all are in good agreement with the observation in terms of the region of occurrence of the tornado activity. The model has efficiently captured the common favourable synoptic conditions for the occurrence of severe tornadoes though there are some spatial and temporal biases in the simulation. The wind speed is not in good agreement with the observation as it has shown the strongest wind of only 15-20 ms-1, against the estimated wind speed of about 55 ms-1. The spatial distributions as well as intensity of rainfall are also in good agreement with the observation. The results of these analyses demonstrated the capability of high-resolution WRF model with 3DVar Data Assimilation (DA) techniques in simulation of tornado over Brahmanbaria, Bangladesh.

Modeling and simulation of multi-physics multi-scale transport phenomenain bio-medical applications

NASA Astrophysics Data System (ADS)

Kenjereš, Saša

2014-08-01

We present a short overview of some of our most recent work that combines the mathematical modeling, advanced computer simulations and state-of-the-art experimental techniques of physical transport phenomena in various bio-medical applications. In the first example, we tackle predictions of complex blood flow patterns in the patient-specific vascular system (carotid artery bifurcation) and transfer of the so-called "bad" cholesterol (low-density lipoprotein, LDL) within the multi-layered artery wall. This two-way coupling between the blood flow and corresponding mass transfer of LDL within the artery wall is essential for predictions of regions where atherosclerosis can develop. It is demonstrated that a recently developed mathematical model, which takes into account the complex multi-layer arterial-wall structure, produced LDL profiles within the artery wall in good agreement with in-vivo experiments in rabbits, and it can be used for predictions of locations where the initial stage of development of atherosclerosis may take place. The second example includes a combination of pulsating blood flow and medical drug delivery and deposition controlled by external magnetic field gradients in the patient specific carotid artery bifurcation. The results of numerical simulations are compared with own PIV (Particle Image Velocimetry) and MRI (Magnetic Resonance Imaging) in the PDMS (silicon-based organic polymer) phantom. A very good agreement between simulations and experiments is obtained for different stages of the pulsating cycle. Application of the magnetic drug targeting resulted in an increase of up to ten fold in the efficiency of local deposition of the medical drug at desired locations. Finally, the LES (Large Eddy Simulation) of the aerosol distribution within the human respiratory system that includes up to eight bronchial generations is performed. A very good agreement between simulations and MRV (Magnetic Resonance Velocimetry) measurements is obtained. Magnetic steering of aerosols towards the left or right part of lungs proved to be possible, which can open new strategies for medical treatment of respiratory diseases.

An adaptive bias - hybrid MD/kMC algorithm for protein folding and aggregation.

PubMed

Peter, Emanuel K; Shea, Joan-Emma

2017-07-05

In this paper, we present a novel hybrid Molecular Dynamics/kinetic Monte Carlo (MD/kMC) algorithm and apply it to protein folding and aggregation in explicit solvent. The new algorithm uses a dynamical definition of biases throughout the MD component of the simulation, normalized in relation to the unbiased forces. The algorithm guarantees sampling of the underlying ensemble in dependency of one average linear coupling factor 〈α〉 τ . We test the validity of the kinetics in simulations of dialanine and compare dihedral transition kinetics with long-time MD-simulations. We find that for low 〈α〉 τ values, kinetics are in good quantitative agreement. In folding simulations of TrpCage and TrpZip4 in explicit solvent, we also find good quantitative agreement with experimental results and prior MD/kMC simulations. Finally, we apply our algorithm to study growth of the Alzheimer Amyloid Aβ 16-22 fibril by monomer addition. We observe two possible binding modes, one at the extremity of the fibril (elongation) and one on the surface of the fibril (lateral growth), on timescales ranging from ns to 8 μs.

A quasi two-dimensional model for sound attenuation by the sonic crystals.

PubMed

Gupta, A; Lim, K M; Chew, C H

2012-10-01

Sound propagation in the sonic crystal (SC) along the symmetry direction is modeled by sound propagation through a variable cross-sectional area waveguide. A one-dimensional (1D) model based on the Webster horn equation is used to obtain sound attenuation through the SC. This model is compared with two-dimensional (2D) finite element simulation and experiment. The 1D model prediction of frequency band for sound attenuation is found to be shifted by around 500 Hz with respect to the finite element simulation. The reason for this shift is due to the assumption involved in the 1D model. A quasi 2D model is developed for sound propagation through the waveguide. Sound pressure profiles from the quasi 2D model are compared with the finite element simulation and the 1D model. The result shows significant improvement over the 1D model and is in good agreement with the 2D finite element simulation. Finally, sound attenuation through the SC is computed based on the quasi 2D model and is found to be in good agreement with the finite element simulation. The quasi 2D model provides an improved method to calculate sound attenuation through the SC.

Validation of three-dimensional incompressible spatial direct numerical simulation code: A comparison with linear stability and parabolic stability equation theories for boundary-layer transition on a flat plate

NASA Technical Reports Server (NTRS)

Joslin, Ronald D.; Streett, Craig L.; Chang, Chau-Lyan

1992-01-01

Spatially evolving instabilities in a boundary layer on a flat plate are computed by direct numerical simulation (DNS) of the incompressible Navier-Stokes equations. In a truncated physical domain, a nonstaggered mesh is used for the grid. A Chebyshev-collocation method is used normal to the wall; finite difference and compact difference methods are used in the streamwise direction; and a Fourier series is used in the spanwise direction. For time stepping, implicit Crank-Nicolson and explicit Runge-Kutta schemes are used to the time-splitting method. The influence-matrix technique is used to solve the pressure equation. At the outflow boundary, the buffer-domain technique is used to prevent convective wave reflection or upstream propagation of information from the boundary. Results of the DNS are compared with those from both linear stability theory (LST) and parabolized stability equation (PSE) theory. Computed disturbance amplitudes and phases are in very good agreement with those of LST (for small inflow disturbance amplitudes). A measure of the sensitivity of the inflow condition is demonstrated with both LST and PSE theory used to approximate inflows. Although the DNS numerics are very different than those of PSE theory, the results are in good agreement. A small discrepancy in the results that does occur is likely a result of the variation in PSE boundary condition treatment in the far field. Finally, a small-amplitude wave triad is forced at the inflow, and simulation results are compared with those of LST. Again, very good agreement is found between DNS and LST results for the 3-D simulations, the implication being that the disturbance amplitudes are sufficiently small that nonlinear interactions are negligible.

The use of normoxic polymer gel for measuring dose distributions of 1, 4 and 30 mm cones

NASA Astrophysics Data System (ADS)

Lee, C. C.; Wu, J. F.; Chang, K. P.; Chu, C. H.; Wey, S. P.; Liu, H. L.; Tung, C. J.; Wu, S. W.; Chao, T. C.

2014-11-01

This study demonstrates the use of normoxic polymer gel for measuring dose distributions of small fields that lack lateral electronic equilibrium. Two different types of normoxic polymer gel, MAGAT and PAGAT, are studied in a larger field (10 cm×10 cm) and 1, 4 and 30 mm cones to obtain cone factors, dose profiles and percentage depth doses. These results were then compared to KODAK XV film measurements and BEAMnrc Monte Carlo simulations. The results show that the sensitivity of PAGAT gel is 0.090±0.074 s-1 Gy-1, which may not be suitable for small-field dosimetry with a 0.3 mm resolution scanned using a 3 T MR imager in a dose range lower than 2.5 Gy. There are good agreements between cone factors estimated using KODAK XV film and MAGAT gel. In a dose profile comparison, good dose agreement among MAGAT gel, XV film and MC simulation can be seen in the central area for a 30 mm cone. In penumbra, the distance to agreement is at most 1.2 mm (4 pixel), and less than 0.3 mm (1 pixel) for 4 and 1 mm cones. In a percentage depth dose comparison, there were good agreements between MAGAT and MC up to a depth of 8 cm. Possible factors for gel uncertainty such as MRI magnetic field inhomogeneity and temperature were also investigated.

Aeroacoustics Computation for Nearly Fully Expanded Supersonic Jets Using the CE/SE Method

NASA Technical Reports Server (NTRS)

Loh, Ching Y.; Hultgren, Lennart S.; Wang, Xiao Y.; Chang, Sin-Chung; Jorgenson, Philip C. E.

2000-01-01

In this paper, the space-time conservation element solution element (CE/SE) method is tested in the classical axisymmetric jet instability problem, rendering good agreement with the linear theory. The CE/SE method is then applied to numerical simulations of several nearly fully expanded axisymmetric jet flows and their noise fields and qualitative agreement with available experimental and theoretical results is demonstrated.

Multi-dimensional free-electron laser simulation codes : a comparison study.

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

Biedron, S. G.; Chae, Y. C.; Dejus, R. J.

A self-amplified spontaneous emission (SASE) free-electron laser (FEL) is under construction at the Advanced Photon Source (APS). Five FEL simulation codes were used in the design phase: GENESIS, GINGER, MEDUSA, RON, and TDA3D. Initial comparisons between each of these independent formulations show good agreement for the parameters of the APS SASE FEL.

Multi-Dimensional Free-Electron Laser Simulation Codes: A Comparison Study

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

Nuhn, Heinz-Dieter

A self-amplified spontaneous emission (SASE) free-electron laser (FEL) is under construction at the Advanced Photon Source (APS). Five FEL simulation codes were used in the design phase: GENESIS, GINGER, MEDUSA, RON, and TDA3D. Initial comparisons between each of these independent formulations show good agreement for the parameters of the APS SASE FEL.

Micro Blowing Simulations Using a Coupled Finite-Volume Lattice-Boltzman n L ES Approach

NASA Technical Reports Server (NTRS)

Menon, S.; Feiz, H.

1990-01-01

Three dimensional large-eddy simulations (LES) of single and multiple jet-in-cross-flow (JICF) are conducted using the 19-bit Lattice Boltzmann Equation (LBE) method coupled with a conventional finite-volume (FV) scheme. In this coupled LBE-FV approach, the LBE-LES is employed to simulate the flow inside the jet nozzles while the FV-LES is used to simulate the crossflow. The key application area is the use of this technique is to study the micro blowing technique (MBT) for drag control similar to the recent experiments at NASA/GRC. It is necessary to resolve the flow inside the micro-blowing and suction holes with high resolution without being restricted by the FV time-step restriction. The coupled LBE-FV-LES approach achieves this objectives in a computationally efficient manner. A single jet in crossflow case is used for validation purpose and the results are compared with experimental data and full LBE-LES simulation. Good agreement with data is obtained. Subsequently, MBT over a flat plate with porosity of 25% is simulated using 9 jets in a compressible cross flow at a Mach number of 0.4. It is shown that MBT suppresses the near-wall vortices and reduces the skin friction by up to 50 percent. This is in good agreement with experimental data.

High-pressure melting of molybdenum.

PubMed

Belonoshko, A B; Simak, S I; Kochetov, A E; Johansson, B; Burakovsky, L; Preston, D L

2004-05-14

The melting curve of the body-centered cubic (bcc) phase of Mo has been determined for a wide pressure range using both direct ab initio molecular dynamics simulations of melting as well as a phenomenological theory of melting. These two methods show very good agreement. The simulations are based on density functional theory within the generalized gradient approximation. Our calculated equation of state of bcc Mo is in excellent agreement with experimental data. However, our melting curve is substantially higher than the one determined in diamond anvil cell experiments up to a pressure of 100 GPa. An explanation is suggested for this discrepancy.

System analysis for the Huntsville Operational Support Center distributed computer system

NASA Technical Reports Server (NTRS)

Ingels, E. M.

1983-01-01

A simulation model was developed and programmed in three languages BASIC, PASCAL, and SLAM. Two of the programs are included in this report, the BASIC and the PASCAL language programs. SLAM is not supported by NASA/MSFC facilities and hence was not included. The statistical comparison of simulations of the same HOSC system configurations are in good agreement and are in agreement with the operational statistics of HOSC that were obtained. Three variations of the most recent HOSC configuration was run and some conclusions drawn as to the system performance under these variations.

Detailed high-resolution three-dimensional simulations of OMEGA separated reactants inertial confinement fusion experiments

DOE PAGES

Haines, Brian Michael; Grim, Gary P.; Fincke, James R.; ...

2016-07-29

Here, we present results from the comparison of high-resolution three-dimensional (3D) simulations with data from the implosions of inertial confinement fusion capsules with separated reactants performed on the OMEGA laser facility. Each capsule, referred to as a “CD Mixcap,” is filled with tritium and has a polystyrene (CH) shell with a deuterated polystyrene (CD) layer whose burial depth is varied. In these implosions, fusion reactions between deuterium and tritium ions can occur only in the presence of atomic mix between the gas fill and shell material. The simulations feature accurate models for all known experimental asymmetries and do not employmore » any adjustable parameters to improve agreement with experimental data. Simulations are performed with the RAGE radiation-hydrodynamics code using an Implicit Large Eddy Simulation (ILES) strategy for the hydrodynamics. We obtain good agreement with the experimental data, including the DT/TT neutron yield ratios used to diagnose mix, for all burial depths of the deuterated shell layer. Additionally, simulations demonstrate good agreement with converged simulations employing explicit models for plasma diffusion and viscosity, suggesting that the implicit sub-grid model used in ILES is sufficient to model these processes in these experiments. In our simulations, mixing is driven by short-wavelength asymmetries and longer-wavelength features are responsible for developing flows that transport mixed material towards the center of the hot spot. Mix material transported by this process is responsible for most of the mix (DT) yield even for the capsule with a CD layer adjacent to the tritium fuel. Consistent with our previous results, mix does not play a significant role in TT neutron yield degradation; instead, this is dominated by the displacement of fuel from the center of the implosion due to the development of turbulent instabilities seeded by long-wavelength asymmetries. Through these processes, the long-wavelength asymmetries degrade TT yield more than the DT yield and thus bring DT/TT neutron yield ratios into agreement with experiment. Finally, we present a detailed comparison of the flows in 2D and 3D simulations.« less

Detailed high-resolution three-dimensional simulations of OMEGA separated reactants inertial confinement fusion experiments

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

Haines, Brian M., E-mail: bmhaines@lanl.gov; Fincke, James R.; Shah, Rahul C.

We present results from the comparison of high-resolution three-dimensional (3D) simulations with data from the implosions of inertial confinement fusion capsules with separated reactants performed on the OMEGA laser facility. Each capsule, referred to as a “CD Mixcap,” is filled with tritium and has a polystyrene (CH) shell with a deuterated polystyrene (CD) layer whose burial depth is varied. In these implosions, fusion reactions between deuterium and tritium ions can occur only in the presence of atomic mix between the gas fill and shell material. The simulations feature accurate models for all known experimental asymmetries and do not employ anymore » adjustable parameters to improve agreement with experimental data. Simulations are performed with the RAGE radiation-hydrodynamics code using an Implicit Large Eddy Simulation (ILES) strategy for the hydrodynamics. We obtain good agreement with the experimental data, including the DT/TT neutron yield ratios used to diagnose mix, for all burial depths of the deuterated shell layer. Additionally, simulations demonstrate good agreement with converged simulations employing explicit models for plasma diffusion and viscosity, suggesting that the implicit sub-grid model used in ILES is sufficient to model these processes in these experiments. In our simulations, mixing is driven by short-wavelength asymmetries and longer-wavelength features are responsible for developing flows that transport mixed material towards the center of the hot spot. Mix material transported by this process is responsible for most of the mix (DT) yield even for the capsule with a CD layer adjacent to the tritium fuel. Consistent with our previous results, mix does not play a significant role in TT neutron yield degradation; instead, this is dominated by the displacement of fuel from the center of the implosion due to the development of turbulent instabilities seeded by long-wavelength asymmetries. Through these processes, the long-wavelength asymmetries degrade TT yield more than the DT yield and thus bring DT/TT neutron yield ratios into agreement with experiment. Finally, we present a detailed comparison of the flows in 2D and 3D simulations.« less

Detailed high-resolution three-dimensional simulations of OMEGA separated reactants inertial confinement fusion experiments

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

Haines, Brian Michael; Grim, Gary P.; Fincke, James R.

Here, we present results from the comparison of high-resolution three-dimensional (3D) simulations with data from the implosions of inertial confinement fusion capsules with separated reactants performed on the OMEGA laser facility. Each capsule, referred to as a “CD Mixcap,” is filled with tritium and has a polystyrene (CH) shell with a deuterated polystyrene (CD) layer whose burial depth is varied. In these implosions, fusion reactions between deuterium and tritium ions can occur only in the presence of atomic mix between the gas fill and shell material. The simulations feature accurate models for all known experimental asymmetries and do not employmore » any adjustable parameters to improve agreement with experimental data. Simulations are performed with the RAGE radiation-hydrodynamics code using an Implicit Large Eddy Simulation (ILES) strategy for the hydrodynamics. We obtain good agreement with the experimental data, including the DT/TT neutron yield ratios used to diagnose mix, for all burial depths of the deuterated shell layer. Additionally, simulations demonstrate good agreement with converged simulations employing explicit models for plasma diffusion and viscosity, suggesting that the implicit sub-grid model used in ILES is sufficient to model these processes in these experiments. In our simulations, mixing is driven by short-wavelength asymmetries and longer-wavelength features are responsible for developing flows that transport mixed material towards the center of the hot spot. Mix material transported by this process is responsible for most of the mix (DT) yield even for the capsule with a CD layer adjacent to the tritium fuel. Consistent with our previous results, mix does not play a significant role in TT neutron yield degradation; instead, this is dominated by the displacement of fuel from the center of the implosion due to the development of turbulent instabilities seeded by long-wavelength asymmetries. Through these processes, the long-wavelength asymmetries degrade TT yield more than the DT yield and thus bring DT/TT neutron yield ratios into agreement with experiment. Finally, we present a detailed comparison of the flows in 2D and 3D simulations.« less

Detailed high-resolution three-dimensional simulations of OMEGA separated reactants inertial confinement fusion experiments

NASA Astrophysics Data System (ADS)

Haines, Brian M.; Grim, Gary P.; Fincke, James R.; Shah, Rahul C.; Forrest, Chad J.; Silverstein, Kevin; Marshall, Frederic J.; Boswell, Melissa; Fowler, Malcolm M.; Gore, Robert A.; Hayes-Sterbenz, Anna C.; Jungman, Gerard; Klein, Andreas; Rundberg, Robert S.; Steinkamp, Michael J.; Wilhelmy, Jerry B.

2016-07-01

We present results from the comparison of high-resolution three-dimensional (3D) simulations with data from the implosions of inertial confinement fusion capsules with separated reactants performed on the OMEGA laser facility. Each capsule, referred to as a "CD Mixcap," is filled with tritium and has a polystyrene (CH) shell with a deuterated polystyrene (CD) layer whose burial depth is varied. In these implosions, fusion reactions between deuterium and tritium ions can occur only in the presence of atomic mix between the gas fill and shell material. The simulations feature accurate models for all known experimental asymmetries and do not employ any adjustable parameters to improve agreement with experimental data. Simulations are performed with the RAGE radiation-hydrodynamics code using an Implicit Large Eddy Simulation (ILES) strategy for the hydrodynamics. We obtain good agreement with the experimental data, including the DT/TT neutron yield ratios used to diagnose mix, for all burial depths of the deuterated shell layer. Additionally, simulations demonstrate good agreement with converged simulations employing explicit models for plasma diffusion and viscosity, suggesting that the implicit sub-grid model used in ILES is sufficient to model these processes in these experiments. In our simulations, mixing is driven by short-wavelength asymmetries and longer-wavelength features are responsible for developing flows that transport mixed material towards the center of the hot spot. Mix material transported by this process is responsible for most of the mix (DT) yield even for the capsule with a CD layer adjacent to the tritium fuel. Consistent with our previous results, mix does not play a significant role in TT neutron yield degradation; instead, this is dominated by the displacement of fuel from the center of the implosion due to the development of turbulent instabilities seeded by long-wavelength asymmetries. Through these processes, the long-wavelength asymmetries degrade TT yield more than the DT yield and thus bring DT/TT neutron yield ratios into agreement with experiment. Finally, we present a detailed comparison of the flows in 2D and 3D simulations.

Improvements in simulation of multiple scattering effects in ATLAS fast simulation

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

Basalaev, A. E., E-mail: artem.basalaev@cern.ch

Fast ATLAS Tracking Simulation (Fatras) package was verified on single layer geometry with respect to full simulation with GEANT4. Fatras hadronic interactions and multiple scattering simulation were studied in comparison with GEANT4. Disagreement was found in multiple scattering distributions of primary charged particles (μ, π, e). A new model for multiple scattering simulation was implemented in Fatras. The model was based on R. Frühwirth’s mixture models. New model was tested on single layer geometry and a good agreement with GEANT4 was achieved. Also a comparison of reconstructed tracks’ parameters was performed for Inner Detector geometry, and Fatras with new multiplemore » scattering model proved to have better agreement with GEANT4. New model of multiple scattering was added as a part of Fatras package in the development release of ATLAS software—ATHENA.« less

A Model for Simulating the Response of Aluminum Honeycomb Structure to Transverse Loading

NASA Technical Reports Server (NTRS)

Ratcliffe, James G.; Czabaj, Michael W.; Jackson, Wade C.

2012-01-01

A 1-dimensional material model was developed for simulating the transverse (thickness-direction) loading and unloading response of aluminum honeycomb structure. The model was implemented as a user-defined material subroutine (UMAT) in the commercial finite element analysis code, ABAQUS(Registered TradeMark)/Standard. The UMAT has been applied to analyses for simulating quasi-static indentation tests on aluminum honeycomb-based sandwich plates. Comparison of analysis results with data from these experiments shows overall good agreement. Specifically, analyses of quasi-static indentation tests yielded accurate global specimen responses. Predicted residual indentation was also in reasonable agreement with measured values. Overall, this simple model does not involve a significant computational burden, which makes it more tractable to simulate other damage mechanisms in the same analysis.

Accelerated convergence for synchronous approximate agreement

NASA Technical Reports Server (NTRS)

Kearns, J. P.; Park, S. K.; Sjogren, J. A.

1988-01-01

The protocol for synchronous approximate agreement presented by Dolev et. al. exhibits the undesirable property that a faulty processor, by the dissemination of a value arbitrarily far removed from the values held by good processors, may delay the termination of the protocol by an arbitrary amount of time. Such behavior is clearly undesirable in a fault tolerant dynamic system subject to hard real-time constraints. A mechanism is presented by which editing data suspected of being from Byzantine-failed processors can lead to quicker, predictable, convergence to an agreement value. Under specific assumptions about the nature of values transmitted by failed processors relative to those transmitted by good processors, a Monte Carlo simulation is presented whose qualitative results illustrate the trade-off between accelerated convergence and the accuracy of the value agreed upon.

Element analysis and calculation of the attenuation coefficients for gold, bronze and water matrixes using MCNP, WinXCom and experimental data

NASA Astrophysics Data System (ADS)

Esfandiari, M.; Shirmardi, S. P.; Medhat, M. E.

2014-06-01

In this study, element analysis and the mass attenuation coefficient for matrixes of gold, bronze and water with various impurities and the concentrations of heavy metals (Cu, Mn, Pb and Zn) are evaluated and calculated by the MCNP simulation code for photons emitted from Barium-133, Americium-241 and sources with energies between 1 and 100 keV. The MCNP data are compared with the experimental data and WinXCom code simulated results by Medhat. The results showed that the obtained results of bronze and gold matrix are in good agreement with the other methods for energies above 40 and 60 keV, respectively. However for water matrixes with various impurities, there is a good agreement between the three methods MCNP, WinXCom and the experimental one in low and high energies.

A new OLED SPICE model for pixel circuit simulation in OLED-on-silicon microdisplay design

NASA Astrophysics Data System (ADS)

Bohua, Zhao; Ran, Huang; Jianhui, Bu; Yinxue, Lü; Yiqi, Wang; Fei, Ma; Guohua, Xie; Zhensong, Zhang; Huan, Du; Jiajun, Luo; Zhengsheng, Han; Yi, Zhao

2012-07-01

A new equivalent circuit model of organic-light-emitting-diode (OLED) is proposed. As the single-diode model is able to approximate OLED behavior as well as the multiple-diode model, the new model will be built based on it. In order to make sure that the experimental and simulated data are in good agreement, the constant resistor is exchanged for an exponential resistor in the new model. Compared with the measured data and the results of the other two OLED SPICE models, the simulated I—V characteristics of the new model match the measured data much better. This new model can be directly incorporated into an SPICE circuit simulator and presents good accuracy over the whole operating voltage.

Development of a reactive-dispersive plume model

NASA Astrophysics Data System (ADS)

Kim, Hyun S.; Kim, Yong H.; Song, Chul H.

2017-04-01

A reactive-dispersive plume model (RDPM) was developed in this study. The RDPM can consider two main components of large-scale point source plume: i) turbulent dispersion and ii) photochemical reactions. In order to evaluate the simulation performance of newly developed RDPM, the comparisons between the model-predicted and observed mixing ratios were made using the TexAQS II 2006 (Texas Air Quality Study II 2006) power-plant experiment data. Statistical analyses show good correlation (0.61≤R≤0.92), and good agreement with the Index of Agreement (0.70≤R≤0.95). The chemical NOx lifetimes for two power-plant plumes (Monticello and Welsh power plants) were also estimated.

Radial density distribution of a warm dense plasma formed by underwater electrical explosion of a copper wire

NASA Astrophysics Data System (ADS)

Nitishinskiy, M.; Yanuka, D.; Virozub, A.; Krasik, Ya. E.

2017-12-01

Time- and space-resolved evolution of the density (down to 0.07 of solid state density) of a copper wire during its microsecond timescale electrical explosion in water was obtained by X-ray backlighting. In the present research, a flash X-ray source of 20 ns pulse-width and >60 keV photon energy was used. The conductivity of copper was evaluated for a temperature of 10 kK and found to be in good agreement with the data obtained in earlier experiments [DeSilva and Katsouros, Phys. Rev. E 57, 5945 (1998) and Sheftman and Krasik, Phys. Plasmas 18, 092704 (2011)] where only electrical and optical diagnostics were applied. Magneto-hydrodynamic simulation shows a good agreement between the simulated and experimental waveforms of the current and voltage and measured the radial expansion of the exploding wire. Also, the radial density distribution obtained by an inverse Abel transform analysis agrees with the results of these simulations. Thus, the validity of the equations of state for copper and the conductivity model used in the simulations was confirmed for the parameters of the exploding wire realized in the present research.

The importance of plume rise on the concentrations and atmospheric impacts of biomass burning aerosol

NASA Astrophysics Data System (ADS)

Walter, Carolin; Freitas, Saulo R.; Kottmeier, Christoph; Kraut, Isabel; Rieger, Daniel; Vogel, Heike; Vogel, Bernhard

2016-07-01

We quantified the effects of the plume rise of biomass burning aerosol and gases for the forest fires that occurred in Saskatchewan, Canada, in July 2010. For this purpose, simulations with different assumptions regarding the plume rise and the vertical distribution of the emissions were conducted. Based on comparisons with observations, applying a one-dimensional plume rise model to predict the injection layer in combination with a parametrization of the vertical distribution of the emissions outperforms approaches in which the plume heights are initially predefined. Approximately 30 % of the fires exceed the height of 2 km with a maximum height of 8.6 km. Using this plume rise model, comparisons with satellite images in the visible spectral range show a very good agreement between the simulated and observed spatial distributions of the biomass burning plume. The simulated aerosol optical depth (AOD) with data of an AERONET station is in good agreement with respect to the absolute values and the timing of the maximum. Comparison of the vertical distribution of the biomass burning aerosol with CALIPSO (Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observation) retrievals also showed the best agreement when the plume rise model was applied. We found that downwelling surface short-wave radiation below the forest fire plume is reduced by up to 50 % and that the 2 m temperature is decreased by up to 6 K. In addition, we simulated a strong change in atmospheric stability within the biomass burning plume.

Accuracy of volumetric measurement of simulated root resorption lacunas based on cone beam computed tomography.

PubMed

Wang, Y; He, S; Guo, Y; Wang, S; Chen, S

2013-08-01

To evaluate the accuracy of volumetric measurement of simulated root resorption cavities based on cone beam computed tomography (CBCT), in comparison with that of Micro-computed tomography (Micro-CT) which served as the reference. The State Key Laboratory of Oral Diseases at Sichuan University. Thirty-two bovine teeth were included for standardized CBCT scanning and Micro-CT scanning before and after the simulation of different degrees of root resorption. The teeth were divided into three groups according to the depths of the root resorption cavity (group 1: 0.15, 0.2, 0.3 mm; group 2: 0.6, 1.0 mm; group 3: 1.5, 2.0, 3.0 mm). Each depth included four specimens. Differences in tooth volume before and after simulated root resorption were then calculated from CBCT and Micro-CT scans, respectively. The overall between-method agreement of the measurements was evaluated using the concordance correlation coefficient (CCC). For the first group, the average volume of resorption cavity was 1.07 mm(3) , and the between-method agreement of measurement for the volume changes was low (CCC = 0.098). For the second and third groups, the average volumes of resorption cavities were 3.47 and 6.73 mm(3) respectively, and the between-method agreements were good (CCC = 0.828 and 0.895, respectively). The accuracy of 3-D quantitative volumetric measurement of simulated root resorption based on CBCT was fairly good in detecting simulated resorption cavities larger than 3.47 mm(3), while it was not sufficient for measuring resorption cavities smaller than 1.07 mm(3) . This method could be applied in future studies of root resorption although further studies are required to improve its accuracy. © 2013 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Advances in Rotor Performance and Turbulent Wake Simulation Using DES and Adaptive Mesh Refinement

NASA Technical Reports Server (NTRS)

Chaderjian, Neal M.

2012-01-01

Time-dependent Navier-Stokes simulations have been carried out for a rigid V22 rotor in hover, and a flexible UH-60A rotor in forward flight. Emphasis is placed on understanding and characterizing the effects of high-order spatial differencing, grid resolution, and Spalart-Allmaras (SA) detached eddy simulation (DES) in predicting the rotor figure of merit (FM) and resolving the turbulent rotor wake. The FM was accurately predicted within experimental error using SA-DES. Moreover, a new adaptive mesh refinement (AMR) procedure revealed a complex and more realistic turbulent rotor wake, including the formation of turbulent structures resembling vortical worms. Time-dependent flow visualization played a crucial role in understanding the physical mechanisms involved in these complex viscous flows. The predicted vortex core growth with wake age was in good agreement with experiment. High-resolution wakes for the UH-60A in forward flight exhibited complex turbulent interactions and turbulent worms, similar to the V22. The normal force and pitching moment coefficients were in good agreement with flight-test data.

Cochlear Modeling Using Time-Averaged Lagrangian" Method:. Comparison with VBM, PST, and ZC Measurements

NASA Astrophysics Data System (ADS)

Yoon, Y.; Kim, N.; Puria, S.; Steele, C. R.

2009-02-01

In this work, basilar membrane velocity (VBM), scala tympani intracochlear pressure (PST), and cochlear input impedances (Zc) for gerbil and chinchilla are implemented using a three-dimensional hydro-dynamic cochlear model using 1) time-averaged Lagrangian, 2) push-pull mechanism in active case, and 3) the complex anatomy of cochlear scalae by micro computed tomography (μCT) scanning and 3-D reconstructions of gerbil and chinchilla temporal bones. The objective of this work is to compare the calculations and the physiological measurements of gerbil and chinchilla cochlear such as VBM (Ren and Nuttall [1]), PST (Olson [2]), and ZC (Decraemer et al. [3], Songer and Rosowski [4], Ruggero et al. [5]) with present model. A WKB asymptotic method combined with Fourier series expansions is used to provide an efficient simulation. VBM and PST simulation results for the gerbil cochlea show good agreement both in the magnitude and the phase for the physiological measurements without larger phase excursion. ZC simulation from the gerbil and chinchilla model show reasonably good agreement with measurement.

A Computational Study of the Flow Physics of Acoustic Liners

NASA Technical Reports Server (NTRS)

Tam, Christopher

2006-01-01

The present investigation is a continuation of a previous joint project between the Florida State University and the NASA Langley Research Center Liner Physics Team. In the previous project, a study of acoustic liners, in two dimensions, inside a normal incidence impedance tube was carried out. The study consisted of two parts. The NASA team was responsible for the experimental part of the project. This involved performing measurements in an impedance tube with a large aspect ratio slit resonator. The FSU team was responsible for the computation part of the project. This involved performing direct numerical simulation (DNS) of the NASA experiment in two dimensions using CAA methodology. It was agreed that upon completion of numerical simulation, the computed values of the liner impedance were to be sent to NASA for validation with experimental results. On following this procedure good agreements were found between numerical results and experimental measurements over a wide range of frequencies and sound-pressure-level. Broadband incident sound waves were also simulated numerically and measured experimentally. Overall, good agreements were also found.

The Illustris simulation: supermassive black hole-galaxy connection beyond the bulge

NASA Astrophysics Data System (ADS)

Mutlu-Pakdil, Burçin; Seigar, Marc S.; Hewitt, Ian B.; Treuthardt, Patrick; Berrier, Joel C.; Koval, Lauren E.

2018-02-01

We study the spiral arm morphology of a sample of the local spiral galaxies in the Illustris simulation and explore the supermassive black hole-galaxy connection beyond the bulge (e.g. spiral arm pitch angle, total stellar mass, dark matter mass, and total halo mass), finding good agreement with other theoretical studies and observational constraints. It is important to study the properties of supermassive black holes and their host galaxies through both observations and simulations and compare their results in order to understand their physics and formative histories. We find that Illustris prediction for supermassive black hole mass relative to pitch angle is in rather good agreement with observations and that barred and non-barred galaxies follow similar scaling relations. Our work shows that Illustris presents very tight correlations between supermassive black hole mass and large-scale properties of the host galaxy, not only for early-type galaxies but also for low-mass, blue and star-forming galaxies. These tight relations beyond the bulge suggest that halo properties determine those of a disc galaxy and its supermassive black hole.

Low-Density Nozzle Flow by the Direct Simulation Monte Carlo and Continuum Methods

NASA Technical Reports Server (NTRS)

Chung, Chang-Hong; Kim, Sku C.; Stubbs, Robert M.; Dewitt, Kenneth J.

1994-01-01

Two different approaches, the direct simulation Monte Carlo (DSMC) method based on molecular gasdynamics, and a finite-volume approximation of the Navier-Stokes equations, which are based on continuum gasdynamics, are employed in the analysis of a low-density gas flow in a small converging-diverging nozzle. The fluid experiences various kinds of flow regimes including continuum, slip, transition, and free-molecular. Results from the two numerical methods are compared with Rothe's experimental data, in which density and rotational temperature variations along the centerline and at various locations inside a low-density nozzle were measured by the electron-beam fluorescence technique. The continuum approach showed good agreement with the experimental data as far as density is concerned. The results from the DSMC method showed good agreement with the experimental data, both in the density and the rotational temperature. It is also shown that the simulation parameters, such as the gas/surface interaction model, the energy exchange model between rotational and translational modes, and the viscosity-temperature exponent, have substantial effects on the results of the DSMC method.

Interfacing VPSC with finite element codes. Demonstration of irradiation growth simulation in a cladding tube

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

Patra, Anirban; Tome, Carlos

This Milestone report shows good progress in interfacing VPSC with the FE codes ABAQUS and MOOSE, to perform component-level simulations of irradiation-induced deformation in Zirconium alloys. In this preliminary application, we have performed an irradiation growth simulation in the quarter geometry of a cladding tube. We have benchmarked VPSC-ABAQUS and VPSC-MOOSE predictions with VPSC-SA predictions to verify the accuracy of the VPSCFE interface. Predictions from the FE simulations are in general agreement with VPSC-SA simulations and also with experimental trends.

A sextuple-band ultra-thin metamaterial absorber with perfect absorption

NASA Astrophysics Data System (ADS)

Yu, Dingwang; Liu, Peiguo; Dong, Yanfei; Zhou, Dongming; Zhou, Qihui

2017-08-01

This paper presents the design, simulation and measurement of a sextuple-band ultra-thin metamaterial absorber (MA). The unit cell of this proposed structure is composed of triangular spiral-shaped complementary structures imprinted on the dielectric substrate backed by a metal ground. The measured results are in good agreement with simulations with high absorptivities of more than 90% at all six absorption frequencies. In addition, this proposed absorber has good performances of ultra-thin, polarization insensitivity and a wide-angle oblique incidence, which can easily be used in many potential applications such as detection, imaging and sensing.

Global two-fluid simulations of geodesic acoustic modes in strongly shaped tight aspect ratio tokamak plasmas

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

Robinson, J. R.; Hnat, B.; Thyagaraja, A.

2013-05-15

Following recent observations suggesting the presence of the geodesic acoustic mode (GAM) in ohmically heated discharges in the Mega Amp Spherical Tokamak (MAST) [J. R. Robinson et al., Plasma Phys. Controlled Fusion 54, 105007 (2012)], the behaviour of the GAM is studied numerically using the two fluid, global code CENTORI [P. J. Knight et al. Comput. Phys. Commun. 183, 2346 (2012)]. We examine mode localisation and effects of magnetic geometry, given by aspect ratio, elongation, and safety factor, on the observed frequency of the mode. An excellent agreement between simulations and experimental data is found for simulation plasma parameters matchedmore » to those of MAST. Increasing aspect ratio yields good agreement between the GAM frequency found in the simulations and an analytical result obtained for elongated large aspect ratio plasmas.« less

Experimental demonstration of laser to x-ray conversion enhancements with low density gold targets

DOE PAGES

Shang, Wanli; Yang, Jiamin; Zhang, Wenhai; ...

2016-02-12

The enhancement of laser to x-ray conversion efficiencies using low density gold targets [W. L. Shang, J. M. Yang, and Y. S. Dong, Appl. Phys. Lett. 102, 094105 (2013)] is demonstrated. Laser to x-ray conversion efficiencies with 6.3% and 12% increases are achieved with target densities of 1 and 0.25 g/cm 3, when compared with that of a solid gold target (19.3 g/cm 3). Experimental data and numerical simulations are in good agreement. Lastly, the enhancement is caused by larger x-ray emission zone lengths formed in low density targets, which is in agreement with the simulation results.

Statistical analysis of atmospheric turbulence about a simulated block building

NASA Technical Reports Server (NTRS)

Steely, S. L., Jr.

1981-01-01

An array of towers instrumented to measure the three components of wind speed was used to study atmospheric flow about a simulated block building. Two-point spacetime correlations of the longitudinal velocity component were computed along with two-point spatial correlations. These correlations are in good agreement with fundamental concepts of fluid mechanics. The two-point spatial correlations computed directly were compared with correlations predicted by Taylor's hypothesis and excellent agreement was obtained at the higher levels which were out of the building influence. The correlations fall off significantly in the building wake but recover beyond the wake to essentially the same values in the undisturbed, higher regions.

Experimental demonstration of laser to x-ray conversion enhancements with low density gold targets

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

Shang, Wanli; Yang, Jiamin; Zhang, Wenhai

The enhancement of laser to x-ray conversion efficiencies using low density gold targets [W. L. Shang, J. M. Yang, and Y. S. Dong, Appl. Phys. Lett. 102, 094105 (2013)] is demonstrated. Laser to x-ray conversion efficiencies with 6.3% and 12% increases are achieved with target densities of 1 and 0.25 g/cm 3, when compared with that of a solid gold target (19.3 g/cm 3). Experimental data and numerical simulations are in good agreement. Lastly, the enhancement is caused by larger x-ray emission zone lengths formed in low density targets, which is in agreement with the simulation results.

Simulation of Hypervelocity Impact on Aluminum-Nextel-Kevlar Orbital Debris Shields

NASA Technical Reports Server (NTRS)

Fahrenthold, Eric P.

2000-01-01

An improved hybrid particle-finite element method has been developed for hypervelocity impact simulation. The method combines the general contact-impact capabilities of particle codes with the true Lagrangian kinematics of large strain finite element formulations. Unlike some alternative schemes which couple Lagrangian finite element models with smooth particle hydrodynamics, the present formulation makes no use of slidelines or penalty forces. The method has been implemented in a parallel, three dimensional computer code. Simulations of three dimensional orbital debris impact problems using this parallel hybrid particle-finite element code, show good agreement with experiment and good speedup in parallel computation. The simulations included single and multi-plate shields as well as aluminum and composite shielding materials. at an impact velocity of eleven kilometers per second.

Lattice Thermal Conductivity of Ultra High Temperature Ceramics ZrB2 and HfB2 from Atomistic Simulations

NASA Technical Reports Server (NTRS)

Lawson, John W.; Murray, Daw S.; Bauschlicher, Charles W., Jr.

2011-01-01

Atomistic Green-Kubo simulations are performed to evaluate the lattice thermal conductivity for single crystals of the ultra high temperature ceramics ZrB2 and HfB2 for a range of temperatures. Recently developed interatomic potentials are used for these simulations. Heat current correlation functions show rapid oscillations which can be identified with mixed metal-Boron optical phonon modes. Agreement with available experimental data is good.

The application of the integral equation theory to study the hydrophobic interaction

PubMed Central

Mohorič, Tomaž; Urbic, Tomaz; Hribar-Lee, Barbara

2014-01-01

The Wertheim's integral equation theory was tested against newly obtained Monte Carlo computer simulations to describe the potential of mean force between two hydrophobic particles. An excellent agreement was obtained between the theoretical and simulation results. Further, the Wertheim's integral equation theory with polymer Percus-Yevick closure qualitatively correctly (with respect to the experimental data) describes the solvation structure under conditions where the simulation results are difficult to obtain with good enough accuracy. PMID:24437891

Monte Carlo simulation of aorta autofluorescence

NASA Astrophysics Data System (ADS)

Kuznetsova, A. A.; Pushkareva, A. E.

2016-08-01

Results of numerical simulation of autofluorescence of the aorta by the method of Monte Carlo are reported. Two states of the aorta, normal and with atherosclerotic lesions, are studied. A model of the studied tissue is developed on the basis of information about optical, morphological, and physico-chemical properties. It is shown that the data obtained by numerical Monte Carlo simulation are in good agreement with experimental results indicating adequacy of the developed model of the aorta autofluorescence.

Long-range temporal correlations in the Kardar-Parisi-Zhang growth: numerical simulations

NASA Astrophysics Data System (ADS)

Song, Tianshu; Xia, Hui

2016-11-01

To analyze long-range temporal correlations in surface growth, we study numerically the (1  +  1)-dimensional Kardar-Parisi-Zhang (KPZ) equation driven by temporally correlated noise, and obtain the scaling exponents based on two different numerical methods. Our simulations show that the numerical results are in good agreement with the dynamic renormalization group (DRG) predictions, and are also consistent with the simulation results of the ballistic deposition (BD) model.

Structure and Dynamics of End-to-End Loop Formation of the Penta-Peptide Cys-Ala-Gly-Gln-Trp in Implicit Solvents

DTIC Science & Technology

2009-01-01

implicit solvents on peptide structure and dynamics , we performed extensive molecular dynamics simulations on the penta-peptide Cys-Ala-Gly-Gln-Trp. Two...end-to-end distances and dihedral angles obtained from molecular dynamics simulations with implicit solvent models were in a good agreement with those...to maintain the temperature of the systems. Introduction Molecular dynamics (MD) simulation techniques are widely used to study structure and

Simulation and measurement of a Ka-band HTS MMIC Josephson junction mixer

NASA Astrophysics Data System (ADS)

Zhang, Ting; Pegrum, Colin; Du, Jia; Guo, Yingjie Jay

2017-01-01

We report modeling and simulation results for a Ka band high-temperature superconducting (HTS) monolithic microwave integrated circuit (MMIC) Josephson junction mixer. A Verilog-A model of a Josephson junction is established and imported into the system simulator to realize a full HTS MMIC circuit simulation containing the HTS passive circuit models. Impedance matching optimization between the junction and passive devices is investigated. Junction DC I-V characteristics, current and local oscillator bias conditions and mixing performance are simulated and compared with the experimental results. Good agreement is obtained between the simulation and measurement results.

Numerical simulations of island-scale airflow over Maui and the Maui vortex under summer trade wind conditions

Treesearch

DaNa L. Carlis; Yi-Leng Chen; Vernon R. Morris

2010-01-01

The fifth-generation Pennsylvania State University–NCAR Mesoscale Model (MM5) coupled with the Noah land surface model (LSM) is employed to simulate island-scale airflow and circulations over Maui County, Hawaii, under summer trade wind conditions, during July–August 2005. The model forecasts are validated by surface observations with good agreement.

Continuum simulation of the discharge of the granular silo: a validation test for the μ(I) visco-plastic flow law.

PubMed

Staron, L; Lagrée, P-Y; Popinet, S

2014-01-01

Using a continuum Navier-Stokes solver with the μ(I) flow law implemented to model the viscous behavior, and the discrete Contact Dynamics algorithm, the discharge of granular silos is simulated in two dimensions from the early stages of the discharge until complete release of the material. In both cases, the Beverloo scaling is recovered. We first do not attempt a quantitative comparison, but focus on the qualitative behavior of velocity and pressure at different locations in the flow. A good agreement for the velocity is obtained in the regions of rapid flows, while areas of slow creep are not entirely captured by the continuum model. The pressure field shows a general good agreement, while bulk deformations are found to be similar in both approaches. The influence of the parameters of the μ(I) flow law is systematically investigated, showing the importance of the dependence on the inertial number I to achieve quantitative agreement between continuum and discrete discharge. However, potential problems involving the systems size, the configuration and "non-local" effects, are suggested. Yet the general ability of the continuum model to reproduce qualitatively the granular behavior is found to be very encouraging.

Renormalized Polyakov loop in the deconfined phase of SU(N) gauge theory and gauge-string duality.

PubMed

Andreev, Oleg

2009-05-29

We use gauge-string duality to analytically evaluate the renormalized Polyakov loop in pure Yang-Mills theories. For SU(3), the result is in quite good agreement with lattice simulations for a broad temperature range.

Fluctuation theorem for the effusion of an ideal gas.

PubMed

Cleuren, B; Van den Broeck, C; Kawai, R

2006-08-01

The probability distribution of the entropy production for the effusion of an ideal gas between two compartments is calculated explicitly. The fluctuation theorem is verified. The analytic results are in good agreement with numerical data from hard disk molecular dynamics simulations.

Study on zigzag maneuver characteristics of V-U very large crude oil (VLCC) tankers

NASA Astrophysics Data System (ADS)

Jaswar, Maimun, A.; Wahid, M. A.; Priyanto, A.; Zamani, Pauzi, Saman

2012-06-01

The Department of Marine Technology at the Faculty of Mechanical Engineering, University Teknologi Malaysia has recently developed an Ship Maneuverability tool which intends to upgrade student's level understanding the application of fluid dynamic on interaction between hull, propeller, and rudder during maneuvering. This paper discusses zigzag maneuver for conventional Very Large Crude Oil (VLCC) ships with the same principal dimensions but different stern flame shape. 10/10 zigzag maneuver characteristics of U and V types of VLCC ships are investigated. Simulation results for U-type show a good agreement with the experimental data, but V-type not good agreement with experimental one. Further study on zigzag maneuver characteristics are required.

Thermal performance of complex fenestration systems

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

Carpenter, S.C.; Elmahdy, A.H.

1994-12-31

The thermal performance (i.e., U-factor) of four complex fenestration systems is examined using computer simulation tools and guarded hot box testing. The systems include a flat glazed skylight, a domed or bubble skylight, a greenhouse window, and a curtain wall. The extra care required in performing simulation and testing of these complex products is described. There was good agreement (within 10%) between test and simulation for two of the four products. The agreement was slightly poorer (maximum difference of 16%) for the two high-heat-transfer products: the domed skylight and the greenhouse window. Possible causes for the larger discrepancy in thesemore » projecting window products are uncertainties in the inside and outside film coefficients and lower warm-side air temperatures because of stagnant airflow.« less

Review of Monte Carlo simulations for backgrounds from radioactivity

NASA Astrophysics Data System (ADS)

Selvi, Marco

2013-08-01

For all experiments dealing with the rare event searches (neutrino, dark matter, neutrino-less double-beta decay), the reduction of the radioactive background is one of the most important and difficult tasks. There are basically two types of background, electron recoils and nuclear recoils. The electron recoil background is mostly from the gamma rays through the radioactive decay. The nuclear recoil background is from neutrons from spontaneous fission, (α, n) reactions and muoninduced interactions (spallations, photo-nuclear and hadronic interaction). The external gammas and neutrons from the muons and laboratory environment, can be reduced by operating the detector at deep underground laboratories and by placing active or passive shield materials around the detector. The radioactivity of the detector materials also contributes to the background; in order to reduce it a careful screening campaign is mandatory to select highly radio-pure materials. In this review I present the status of current Monte Carlo simulations aimed to estimate and reproduce the background induced by gamma and neutron radioactivity of the materials and the shield of rare event search experiment. For the electromagnetic background a good level of agreement between the data and the MC simulation has been reached by the XENON100 and EDELWEISS experiments, using the GEANT4 toolkit. For the neutron background, a comparison between the yield of neutrons from spontaneous fission and (α, n) obtained with two dedicated softwares, SOURCES-4A and the one developed by Mei-Zhang-Hime, show a good overall agreement, with total yields within a factor 2 difference. The energy spectra from SOURCES-4A are in general smoother, while those from MZH presents sharp peaks. The neutron propagation through various materials has been studied with two MC codes, GEANT4 and MCNPX, showing a reasonably good agreement, inside 50% discrepancy.

Numerical Simulation of Sintering Process in Ceramic Powder Injection Moulded Components

NASA Astrophysics Data System (ADS)

Song, J.; Barriere, T.; Liu, B.; Gelin, J. C.

2007-05-01

A phenomenological model based on viscoplastic constitutive law is presented to describe the sintering process of ceramic components obtained by powder injection moulding. The parameters entering in the model are identified through sintering experiments in dilatometer with the proposed optimization method. The finite element simulations are carried out to predict the density variations and dimensional changes of the components during sintering. A simulation example on the sintering process of hip implant in alumina has been conducted. The simulation results have been compared with the experimental ones. A good agreement is obtained.

A large eddy lattice Boltzmann simulation of magnetohydrodynamic turbulence

NASA Astrophysics Data System (ADS)

Flint, Christopher; Vahala, George

2018-02-01

Large eddy simulations (LES) of a lattice Boltzmann magnetohydrodynamic (LB-MHD) model are performed for the unstable magnetized Kelvin-Helmholtz jet instability. This algorithm is an extension of Ansumali et al. [1] to MHD in which one performs first an expansion in the filter width on the kinetic equations followed by the usual low Knudsen number expansion. These two perturbation operations do not commute. Closure is achieved by invoking the physical constraint that subgrid effects occur at transport time scales. The simulations are in very good agreement with direct numerical simulations.

Global Water Cycle Agreement in the Climate Models Assessed in the IPCC AR4

NASA Technical Reports Server (NTRS)

Waliser, D.; Seo, K. -W.; Schubert, S.; Njoku, E.

2007-01-01

This study examines the fidelity of the global water cycle in the climate model simulations assessed in the IPCC Fourth Assessment Report. The results demonstrate good model agreement in quantities that have had a robust global observational basis and that are physically unambiguous. The worst agreement occurs for quantities that have both poor observational constraints and whose model representations can be physically ambiguous. In addition, components involving water vapor (frozen water) typically exhibit the best (worst) agreement, and fluxes typically exhibit better agreement than reservoirs. These results are discussed in relation to the importance of obtaining accurate model representation of the water cycle and its role in climate change. Recommendations are also given for facilitating the needed model improvements.

Historical (1850-2000) gridded anthropogenic and biomass burning emissions of reactive gases and aerosols:methodology and application

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

Lamarque, J. F.; Bond, Tami C.; Eyring, Veronika

2010-08-11

We present and discuss a new dataset of gridded emissions covering the historical period (1850-2000) in decadal increments at a horizontal resolution of 0.5° in latitude and longitude. The primary purpose of this inventory is to provide consistent gridded emissions of reactive gases and aerosols for use in chemistry model simulations needed by climate models for the Climate Model Intercomparison Program #5 (CMIP5) in support of the Intergovernmental Panel on Climate Change (IPCC) Fifth Assessment report. Our best estimate for the year 2000 inventory represents a combination of existing regional and global inventories to capture the best information available atmore » this point; 40 regions and 12 sectors were used to combine the various sources. The historical reconstruction of each emitted compound, for each region and sector, was then forced to agree with our 2000 estimate, ensuring continuity between past and 2000 emissions. Application of these emissions into two chemistry-climate models is used to test their ability to capture long-term changes in atmospheric ozone, carbon monoxide and aerosols distributions. The simulated long-term change in the Northern mid-latitudes surface and mid-troposphere ozone is not quite as rapid as observed. However, stations outside this latitude band show much better agreement in both present-day and long-term trend. The model simulations consistently underestimate the carbon monoxide trend, while capturing the long-term trend at the Mace Head station. The simulated sulfate and black carbon deposition over Greenland is in very good agreement with the ice-core observations spanning the simulation period. Finally, aerosol optical depth and additional aerosol diagnostics are shown to be in good agreement with previously published estimates.« less

Characterizing a partially ordered miniprotein through folding molecular dynamics simulations: Comparison with the experimental data.

PubMed

Baltzis, Athanasios S; Glykos, Nicholas M

2016-03-01

The villin headpiece helical subdomain (HP36) is one of the best known model systems for computational studies of fast-folding all-α miniproteins. HP21 is a peptide fragment-derived from HP36-comprising only the first and second helices of the full domain. Experimental studies showed that although HP21 is mostly unfolded in solution, it does maintain some persistent native-like structure as indicated by the analysis of NMR-derived chemical shifts. Here we compare the experimental data for HP21 with the results obtained from a 15-μs long folding molecular dynamics simulation performed in explicit water and with full electrostatics. We find that the simulation is in good agreement with the experiment and faithfully reproduces the major experimental findings, namely that (a) HP21 is disordered in solution with <10% of the trajectory corresponding to transiently stable structures, (b) the most highly populated conformer is a native-like structure with an RMSD from the corresponding portion of the HP36 crystal structure of <1 Å, (c) the simulation-derived chemical shifts-over the whole length of the trajectory-are in reasonable agreement with the experiment giving reduced χ(2) values of 1.6, 1.4, and 0.8 for the Δδ(13) C(α) , Δδ(13) CO, and Δδ(13) C(β) secondary shifts, respectively (becoming 0.8, 0.7, and 0.3 when only the major peptide conformer is considered), and finally, (d) the secondary structure propensity scores are in very good agreement with the experiment and clearly indicate the higher stability of the first helix. We conclude that folding molecular dynamics simulations can be a useful tool for the structural characterization of even marginally stable peptides. © 2015 The Protein Society.

Simulation and performance of brushless dc motor actuators

NASA Astrophysics Data System (ADS)

Gerba, A., Jr.

1985-12-01

The simulation model for a Brushless D.C. Motor and the associated commutation power conditioner transistor model are presented. The necessary conditions for maximum power output while operating at steady-state speed and sinusoidally distributed air-gap flux are developed. Comparison of simulated model with the measured performance of a typical motor are done both on time response waveforms and on average performance characteristics. These preliminary results indicate good agreement. Plans for model improvement and testing of a motor-driven positioning device for model evaluation are outlined.

FLUKA simulation studies on in-phantom dosimetric parameters of a LINAC-based BNCT

NASA Astrophysics Data System (ADS)

Ghal-Eh, N.; Goudarzi, H.; Rahmani, F.

2017-12-01

The Monte Carlo simulation code, FLUKA version 2011.2c.5, has been used to estimate the in-phantom dosimetric parameters for use in BNCT studies. The in-phantom parameters of a typical Snyder head, which are necessary information prior to any clinical treatment, have been calculated with both FLUKA and MCNPX codes, which exhibit a promising agreement. The results confirm that FLUKA can be regarded as a good alternative for the MCNPX in BNCT dosimetry simulations.

Simulation of EAST vertical displacement events by tokamak simulation code

NASA Astrophysics Data System (ADS)

Qiu, Qinglai; Xiao, Bingjia; Guo, Yong; Liu, Lei; Xing, Zhe; Humphreys, D. A.

2016-10-01

Vertical instability is a potentially serious hazard for elongated plasma. In this paper, the tokamak simulation code (TSC) is used to simulate vertical displacement events (VDE) on the experimental advanced superconducting tokamak (EAST). Key parameters from simulations, including plasma current, plasma shape and position, flux contours and magnetic measurements match experimental data well. The growth rates simulated by TSC are in good agreement with TokSys results. In addition to modeling the free drift, an EAST fast vertical control model enables TSC to simulate the course of VDE recovery. The trajectories of the plasma current center and control currents on internal coils (IC) fit experimental data well.

Simulation of a 7.7 MW onshore wind farm with the Actuator Line Model

NASA Astrophysics Data System (ADS)

Guggeri, A.; Draper, M.; Usera, G.

2017-05-01

Recently, the Actuator Line Model (ALM) has been evaluated with coarser resolution and larger time steps than what is generally recommended, taking into account an atmospheric sheared and turbulent inflow condition. The aim of the present paper is to continue these studies, assessing the capability of the ALM to represent the wind turbines’ interactions in an onshore wind farm. The ‘Libertad’ wind farm, which consists of four 1.9MW Vestas V100 wind turbines, was simulated considering different wind directions, and the results were compared with the wind farm SCADA data, finding good agreement between them. A sensitivity analysis was performed to evaluate the influence of the spatial resolution, finding acceptable agreement, although some differences were found. It is believed that these differences are due to the characteristics of the different Atmospheric Boundary Layer (ABL) simulations taken as inflow condition (precursor simulations).

Near-Field Noise Computation for a Supersonic Circular Jet

NASA Technical Reports Server (NTRS)

Loh, Ching Y.; Hultgren, Lennart S.

2005-01-01

A fully expanded, high-Reynolds-number, supersonic circular jet of Mach number 1.4 is simulated, using a 3-D finite-volume Navier-Stokes solver, with emphasis on the near field noise. The numerical results are generally in good agreement with existing experimental findings.

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

Barbante, Paolo; Frezzotti, Aldo; Gibelli, Livio

The unsteady evaporation of a thin planar liquid film is studied by molecular dynamics simulations of Lennard-Jones fluid. The obtained results are compared with the predictions of a diffuse interface model in which capillary Korteweg contributions are added to hydrodynamic equations, in order to obtain a unified description of the liquid bulk, liquid-vapor interface and vapor region. Particular care has been taken in constructing a diffuse interface model matching the thermodynamic and transport properties of the Lennard-Jones fluid. The comparison of diffuse interface model and molecular dynamics results shows that, although good agreement is obtained in equilibrium conditions, remarkable deviationsmore » of diffuse interface model predictions from the reference molecular dynamics results are observed in the simulation of liquid film evaporation. It is also observed that molecular dynamics results are in good agreement with preliminary results obtained from a composite model which describes the liquid film by a standard hydrodynamic model and the vapor by the Boltzmann equation. The two mathematical model models are connected by kinetic boundary conditions assuming unit evaporation coefficient.« less

A phenomenological intra-laminar plasticity model for FRP composite materials

NASA Astrophysics Data System (ADS)

Zhou, Yinhua; Hou, Chi; Wang, Wenzhi; Zhao, Meiying; Wan, Xiaopeng

2015-07-01

The nonlinearity of fibre-reinforced polymer (FRP) composites have significant effects on the analysis of composite structures. This article proposes a phenomenological intralaminar plasticity model to represent the nonlinearity of FRP composite materials. Based on the model presented by Ladeveze et al., the plastic potential and hardening functions are improved to give a more rational description of phenomenological nonlinearity behavior. A four-parameter hardening model is built to capture important features of the hardening curve and consequently gives the good matching of the experiments. Within the frame of plasticity theory, the detailed constitutive model, the numerical algorithm and the derivation of the tangent stiffness matrix are presented in this study to improve model robustness. This phenomenological model achieved excellent agreement between the experimental and simulation results in element scale respectively for glass fibre-reinforced polymer (GFRP) and carbon fibre-reinforced polymer (CFRP). Moreover, the model is capable of simulating the nonlinear phenomenon of laminates, and good agreement is achieved in nearly all cases.

Flowfield Analysis of a Small Entry Probe (SPRITE) Tested in an Arc Jet

NASA Technical Reports Server (NTRS)

Prabhu, Dinesh K.

2011-01-01

Results of simulations of flow of an arc-heated stream around a 14-inch diameter 45 sphere-cone configuration are presented. Computations are first benchmarked against pressure and heat flux measurements made using copper slug calorimeters of different shapes and sizes. The influence of catalycity of copper on computed results is investigated. Good agreements between predictions and measurements are obtained by assuming the copper slug to be partially catalytic to atomic recombination. With total enthalpy estimates obtained from these preliminary computations, calculations are then performed for the test article, with the nozzle and test article considered as an integrated whole the same procedure adopted for calorimeter simulations. The resulting heat fluxes at select points on the test article (points at which fully instrumented plugs were placed) are used in material thermal response code calculations. Predicted time histories of temperature are compared against thermocouple data from the instrumented plugs, and recession determined. Good agreement is obtained for in-depth thermocouples.

Measurement and analysis of a small nozzle plume in vacuum

NASA Technical Reports Server (NTRS)

Penko, P. F.; Boyd, I. D.; Meissner, D. L.; Dewitt, K. J.

1993-01-01

Pitot pressures and flow angles are measured in the plume of a nozzle flowing nitrogen and exhausting to a vacuum. Total pressures are measured with Pitot tubes sized for specific regions of the plume and flow angles measured with a conical probe. The measurement area for total pressure extends 480 mm (16 exit diameters) downstream of the nozzle exit plane and radially to 60 mm (1.9 exit diameters) off the plume axis. The measurement area for flow angle extends to 160 mm (5 exit diameters) downstream and radially to 60 mm. The measurements are compared to results from a numerical simulation of the flow that is based on kinetic theory and uses the direct-simulation Monte Carlo (DSMC) method. Comparisons of computed results from the DSMC method with measurements of flow angle display good agreement in the far-field of the plume and improve with increasing distance from the exit plane. Pitot pressures computed from the DSMC method are in reasonably good agreement with experimental results over the entire measurement area.

Deriving realistic source boundary conditions for a CFD simulation of concentrations in workroom air.

PubMed

Feigley, Charles E; Do, Thanh H; Khan, Jamil; Lee, Emily; Schnaufer, Nicholas D; Salzberg, Deborah C

2011-05-01

Computational fluid dynamics (CFD) is used increasingly to simulate the distribution of airborne contaminants in enclosed spaces for exposure assessment and control, but the importance of realistic boundary conditions is often not fully appreciated. In a workroom for manufacturing capacitors, full-shift samples for isoamyl acetate (IAA) were collected for 3 days at 16 locations, and velocities were measured at supply grills and at various points near the source. Then, velocity and concentration fields were simulated by 3-dimensional steady-state CFD using 295K tetrahedral cells, the k-ε turbulence model, standard wall function, and convergence criteria of 10(-6) for all scalars. Here, we demonstrate the need to represent boundary conditions accurately, especially emission characteristics at the contaminant source, and to obtain good agreement between observations and CFD results. Emission rates for each day were determined from six concentrations measured in the near field and one upwind using an IAA mass balance. The emission was initially represented as undiluted IAA vapor, but the concentrations estimated using CFD differed greatly from the measured concentrations. A second set of simulations was performed using the same IAA emission rates but a more realistic representation of the source. This yielded good agreement with measured values. Paying particular attention to the region with highest worker exposure potential-within 1.3 m of the source center-the air speed and IAA concentrations estimated by CFD were not significantly different from the measured values (P = 0.92 and P = 0.67, respectively). Thus, careful consideration of source boundary conditions greatly improved agreement with the measured values.

The Moneron Tsunami of September 5, 1971, and Its Manifestation on the Sakhalin Island Coast: Numerical Simulation Results

NASA Astrophysics Data System (ADS)

Kostenko, I. S.; Zaytsev, A. I.; Minaev, D. D.; Kurkin, A. A.; Pelinovsky, E. N.; Oshmarina, O. E.

2018-01-01

Observation data on the September 5, 1971, earthquake that occurred near the Moneron Island (Sakhalin) have been analyzed and a numerical simulation of the tsunami induced by this earthquake is conducted. The tsunami source identified in this study indicates that the observational data are in good agreement with the results of calculations performed on the basis of shallow-water equations.

Midwest Structural Sciences Center 2009 Annual Report

DTIC Science & Technology

2010-08-01

simulations. Numerical simulations were carried with a single edge notch beam using an ABAQUS user-element subroutine in conjunction with bilinear and...this effort Digital Image Correlation (DIC) has been applied to measure the coefficient of thermal expansion of the nickel-based super alloy...between 30 and 650°C, the thermal expansion coefficient of Hastelloy X was measured over this entire range and found to be in good agreement with

Computational Simulation of High-Speed Projectiles in Air, Water, and Sand

DTIC Science & Technology

2007-12-03

Supercavitating projectiles can be used for underwater mine neutralization, beach and surf zone mine clearance, littoral ASW, and neutralizing combat...swimmer systems. The water entry phase of flight is interesting and challenging due to projectile transitioning from flight in air to supercavitating ...is formed. Neaves and Edwards [1] simulated this case using a supercavitation code developed at NSWC-PC. The results presented are in good agreement

On the Use of Linearized Euler Equations in the Prediction of Jet Noise

NASA Technical Reports Server (NTRS)

Mankbadi, Reda R.; Hixon, R.; Shih, S.-H.; Povinelli, L. A.

1995-01-01

Linearized Euler equations are used to simulate supersonic jet noise generation and propagation. Special attention is given to boundary treatment. The resulting solution is stable and nearly free from boundary reflections without the need for artificial dissipation, filtering, or a sponge layer. The computed solution is in good agreement with theory and observation and is much less CPU-intensive as compared to large-eddy simulations.

A discrete dislocation dynamics model of creeping single crystals

NASA Astrophysics Data System (ADS)

Rajaguru, M.; Keralavarma, S. M.

2018-04-01

Failure by creep is a design limiting issue for metallic materials used in several high temperature applications. Current theoretical models of creep are phenomenological with little connection to the underlying microscopic mechanisms. In this paper, a bottom-up simulation framework based on the discrete dislocation dynamics method is presented for dislocation creep aided by the diffusion of vacancies, known to be the rate controlling mechanism at high temperature and stress levels. The time evolution of the creep strain and the dislocation microstructure in a periodic unit cell of a nominally infinite single crystal is simulated using the kinetic Monte Carlo method, together with approximate constitutive laws formulated for the rates of thermal activation of dislocations over local pinning obstacles. The deformation of the crystal due to dislocation glide between individual thermal activation events is simulated using a standard dislocation dynamics algorithm, extended to account for constant stress periodic boundary conditions. Steady state creep conditions are obtained in the simulations with the predicted creep rates as a function of stress and temperature in good agreement with experimentally reported values. Arrhenius scaling of the creep rates as a function of temperature and power-law scaling with the applied stress are also reproduced, with the values of the power-law exponents in the high stress regime in good agreement with experiments.

Analysis of Composite Skin-Stiffener Debond Specimens Using a Shell/3D Modeling Technique and Submodeling

NASA Technical Reports Server (NTRS)

OBrien, T. Kevin (Technical Monitor); Krueger, Ronald; Minguet, Pierre J.

2004-01-01

The application of a shell/3D modeling technique for the simulation of skin/stringer debond in a specimen subjected to tension and three-point bending was studied. The global structure was modeled with shell elements. A local three-dimensional model, extending to about three specimen thicknesses on either side of the delamination front was used to model the details of the damaged section. Computed total strain energy release rates and mixed-mode ratios obtained from shell/3D simulations were in good agreement with results obtained from full solid models. The good correlation of the results demonstrated the effectiveness of the shell/3D modeling technique for the investigation of skin/stiffener separation due to delamination in the adherents. In addition, the application of the submodeling technique for the simulation of skin/stringer debond was also studied. Global models made of shell elements and solid elements were studied. Solid elements were used for local submodels, which extended between three and six specimen thicknesses on either side of the delamination front to model the details of the damaged section. Computed total strain energy release rates and mixed-mode ratios obtained from the simulations using the submodeling technique were not in agreement with results obtained from full solid models.

Study on the CFD simulation of refrigerated container

NASA Astrophysics Data System (ADS)

Arif Budiyanto, Muhammad; Shinoda, Takeshi; Nasruddin

2017-10-01

The objective this study is to performed Computational Fluid Dynamic (CFD) simulation of refrigerated container in the container port. Refrigerated container is a thermal cargo container constructed from an insulation wall to carry kind of perishable goods. CFD simulation was carried out use cross sectional of container walls to predict surface temperatures of refrigerated container and to estimate its cooling load. The simulation model is based on the solution of the partial differential equations governing the fluid flow and heat transfer processes. The physical model of heat-transfer processes considered in this simulation are consist of solar radiation from the sun, heat conduction on the container walls, heat convection on the container surfaces and thermal radiation among the solid surfaces. The validation of simulation model was assessed uses surface temperatures at center points on each container walls obtained from the measurement experimentation in the previous study. The results shows the surface temperatures of simulation model has good agreement with the measurement data on all container walls.

Large-scale three-dimensional phase-field simulations for phase coarsening at ultrahigh volume fraction on high-performance architectures

NASA Astrophysics Data System (ADS)

Yan, Hui; Wang, K. G.; Jones, Jim E.

2016-06-01

A parallel algorithm for large-scale three-dimensional phase-field simulations of phase coarsening is developed and implemented on high-performance architectures. From the large-scale simulations, a new kinetics in phase coarsening in the region of ultrahigh volume fraction is found. The parallel implementation is capable of harnessing the greater computer power available from high-performance architectures. The parallelized code enables increase in three-dimensional simulation system size up to a 5123 grid cube. Through the parallelized code, practical runtime can be achieved for three-dimensional large-scale simulations, and the statistical significance of the results from these high resolution parallel simulations are greatly improved over those obtainable from serial simulations. A detailed performance analysis on speed-up and scalability is presented, showing good scalability which improves with increasing problem size. In addition, a model for prediction of runtime is developed, which shows a good agreement with actual run time from numerical tests.

Simulation of Long Lived Tracers Using an Improved Empirically Based Two-Dimensional Model Transport Algorithm

NASA Technical Reports Server (NTRS)

Fleming, E. L.; Jackman, C. H.; Stolarski, R. S.; Considine, D. B.

1998-01-01

We have developed a new empirically-based transport algorithm for use in our GSFC two-dimensional transport and chemistry model. The new algorithm contains planetary wave statistics, and parameterizations to account for the effects due to gravity waves and equatorial Kelvin waves. As such, this scheme utilizes significantly more information compared to our previous algorithm which was based only on zonal mean temperatures and heating rates. The new model transport captures much of the qualitative structure and seasonal variability observed in long lived tracers, such as: isolation of the tropics and the southern hemisphere winter polar vortex; the well mixed surf-zone region of the winter sub-tropics and mid-latitudes; the latitudinal and seasonal variations of total ozone; and the seasonal variations of mesospheric H2O. The model also indicates a double peaked structure in methane associated with the semiannual oscillation in the tropical upper stratosphere. This feature is similar in phase but is significantly weaker in amplitude compared to the observations. The model simulations of carbon-14 and strontium-90 are in good agreement with observations, both in simulating the peak in mixing ratio at 20-25 km, and the decrease with altitude in mixing ratio above 25 km. We also find mostly good agreement between modeled and observed age of air determined from SF6 outside of the northern hemisphere polar vortex. However, observations inside the vortex reveal significantly older air compared to the model. This is consistent with the model deficiencies in simulating CH4 in the northern hemisphere winter high latitudes and illustrates the limitations of the current climatological zonal mean model formulation. The propagation of seasonal signals in water vapor and CO2 in the lower stratosphere showed general agreement in phase, and the model qualitatively captured the observed amplitude decrease in CO2 from the tropics to midlatitudes. However, the simulated seasonal amplitudes were attenuated too rapidly with altitude in the tropics. Overall, the simulations with the new transport formulation are in substantially better agreement with observations compared with our previous model transport.

A molecular dynamics simulation study of chloroform

NASA Astrophysics Data System (ADS)

Tironi, Ilario G.; van Gunsteren, Wilfred F.

Three different chloroform models have been investigated using molecular dynamics computer simulation. The thermodynamic, structural and dynamic properties of the various models were investigated in detail. In particular, the potential energies, diffusion coefficients and rotational correlation times obtained for each model are compared with experiment. It is found that the theory of rotational Brownian motion fails in describing the rotational diffusion of chloroform. The force field of Dietz and Heinzinger was found to give good overall agreement with experiment. An extended investigation of this chloroform model has been performed. Values are reported for the isothermal compressibility, the thermal expansion coefficient and the constant volume heat capacity. The values agree well with experiment. The static and frequency dependent dielectric permittivity were computed from a 1·2 ns simulation conducted under reaction field boundary conditions. Considering the fact that the model is rigid with fixed partial charges, the static dielectric constant and Debye relaxation time compare well with experiment. From the same simulation the shear viscosity was computed using the off-diagonal elements of the pressure tensor, both via an Einstein type relation and via a Green-Kubo equation. The calculated viscosities show good agreement with experimental values. The excess Helmholtz energy is calculated using the thermodynamic integration technique and simulations of 50 and 80 ps. The value obtained for the excess Helmholtz energy matches the theoretical value within a few per cent.

Wave optics simulation of atmospheric turbulence and reflective speckle effects in carbon dioxide lidar

NASA Astrophysics Data System (ADS)

Nelson, Douglas Harold

Laser speckle can influence lidar measurements from a diffuse hard target. Atmospheric optical turbulence will also affect the lidar return signal. This investigation develops a numerical simulation that models the propagation of a lidar beam and accounts for both reflective speckle and atmospheric turbulence effects. The simulation, previously utilized to simulate the effects of atmospheric optical turbulence alone, is based on implementing a Huygens-Fresnel approximation to laser propagation. A series of phase screens, with the appropriate atmospheric statistical characteristics, is used to simulate the effect of atmospheric optical turbulence. A single random phase screen is used to simulate scattering of the entire beam from a rough surface. These investigations compare the output of the numerical model with separate CO2 lidar measurements of atmospheric turbulence and reflective speckle. This work also compares the output of the model with separate analytical predictions for atmospheric turbulence and reflective speckle. Good agreement is found between the model and the experimental data. Good agreement is also found with analytical predictions. Additionally, results of simulation of the combined effects on a finite aperture lidar system show agreement with experimental observations of increasing RMS noise with increasing turbulence level and the behavior of the experimental integrated intensity probability distribution. Simulation studies are included that demonstrate the usefulness of the model, examine its limitations and provide greater insight into the process of combined atmospheric optical turbulence and reflective speckle. One highlight of these studies is examination of the limitations of the simulation that shows, in general, precision increases with increasing grid size. The study of the backscatter intensity enhancement predicted by analytical theory show it to behave as a multi-path effect, like scintillation, with the highest contributions from atmospheric optical turbulence weighted at the middle of the propagation path. Aperture geometry also affects the signal-to-noise ratio with thin annular apertures exhibiting lower RMS noise than circular apertures of the same active area. The simulation is capable of studying a variety of lidar schemes including varying atmospheric optical turbulence along the propagation path as well as diverse transmitter and receiver geometries.

Simultaneous velocity and concentration measurements in the near field of a turbulent low-pressure jet by digital particle image velocimetry-planar laser-induced fluorescence

NASA Astrophysics Data System (ADS)

Borg, A.; Bolinder, J.; Fuchs, L.

The main purpose of this work is to develop a method for simultaneous measurement of velocity and passive scalar concentration by means of digital particle image velocimetry and planar laser-induced fluorescence. Details of the implementation of the method are given, and the technique is applied to measurements of concentration and velocity in the centre-plane of a liquid jet with a Reynolds number of 6,000. The measurements are compared with large eddy simulations. Mean velocities and concentrations, fluctuating velocities and concentrations, and correlation between fluctuating velocities and concentrations are analysed for the first six diameters downstream of the jet exit. The general agreement between measured and simulated results was found to be good, in particular for mean quantities. Mean profiles are also found to be in good agreement with other experimental work on jets reported in the literature. The ``whole-plane'' measurement method was found to be very useful for detailed comparisons of turbulent statistics with simulated data. The inadequacy of models for turbulent mass transport based on the standard gradient diffusion concept is demonstrated through the experimental data.

HERMES: Hadamard Encoding and Reconstruction of MEGA-Edited Spectroscopy

PubMed Central

Chan, Kimberly L.; Puts, Nicolaas A. J.; Schär, Michael; Barker, Peter B.; Edden, Richard A. E.

2017-01-01

Purpose To investigate a novel Hadamard-encoded spectral editing scheme and evaluate its performance in simultaneously quantifying N-acetyl aspartate (NAA) and N-acetyl aspartyl glutamate (NAAG) at 3 Tesla. Methods Editing pulses applied according to a Hadamard encoding scheme allow the simultaneous acquisition of multiple metabolites. The method, called HERMES (Hadamard Encoding and Reconstruction of MEGA-Edited Spectroscopy), was optimized to detect NAA and NAAG simultaneously using density-matrix simulations and validated in phantoms at 3T. In vivo data were acquired in the centrum semiovale of 12 normal subjects. The NAA:NAAG concentration ratio was determined by modeling in vivo data using simulated basis functions. Simulations were also performed for potentially coedited molecules with signals within the detected NAA/NAAG region. Results Simulations and phantom experiments show excellent segregation of NAA and NAAG signals into the intended spectra, with minimal crosstalk. Multiplet patterns show good agreement between simulations and phantom and in vivo data. In vivo measurements show that the relative peak intensities of the NAA and NAAG spectra are consistent with a NAA:NAAG concentration ratio of 4.22:1 in good agreement with literature. Simulations indicate some coediting of aspartate and glutathione near the detected region (editing efficiency: 4.5% and 78.2%, respectively, for the NAAG reconstruction and 5.1% and 19.5%, respectively, for the NAA reconstruction). Conclusion The simultaneous and separable detection of two otherwise overlapping metabolites using HERMES is possible at 3T. PMID:27089868

Assessment of different gridded weather data for soybean yield simulations in Brazil

NASA Astrophysics Data System (ADS)

Battisti, R.; Bender, F. D.; Sentelhas, P. C.

2018-01-01

A high-density, well-distributed, and consistent historical weather data series is of major importance for agricultural planning and climatic risk evaluation. A possible option for regions where weather station network is irregular is the use of gridded weather data (GWD), which can be downloaded online from different sources. Based on that, the aim of this study was to assess the suitability of two GWD, AgMERRA and XAVIER, by comparing them with measured weather data (MWD) for estimating soybean yield in Brazil. The GWD and MWD were obtained for 24 locations across Brazil, considering the period between 1980 and 2010. These data were used to estimate soybean yield with DSSAT-CROPGRO-Soybean model. The comparison of MWD with GWD resulted in a good agreement between climate variables, except for solar radiation. The crop simulations with GWD and MWD resulted in a good agreement for vegetative and reproductive phases. Soybean potential yield (Yp) simulated with AgMERRA and XAVIER had a high correlation (r > 0.88) when compared to the estimates with MWD, with the RMSE of about 400 kg ha-1. For attainable yield (Ya), estimates with XAVIER resulted in a RMSE of 700 kg ha-1 against 864 kg ha-1 from AgMERRA, both compared to the simulations using MWD. Even with these differences in Ya simulations, both GWD can be considered suitable for simulating soybean growth, development, and yield in Brazil; however, with XAVIER GWD presenting a better performance for weather and crop variables assessed.

Monte Carlo simulation of x-ray spectra in diagnostic radiology and mammography using MCNP4C

NASA Astrophysics Data System (ADS)

Ay, M. R.; Shahriari, M.; Sarkar, S.; Adib, M.; Zaidi, H.

2004-11-01

The general purpose Monte Carlo N-particle radiation transport computer code (MCNP4C) was used for the simulation of x-ray spectra in diagnostic radiology and mammography. The electrons were transported until they slow down and stop in the target. Both bremsstrahlung and characteristic x-ray production were considered in this work. We focus on the simulation of various target/filter combinations to investigate the effect of tube voltage, target material and filter thickness on x-ray spectra in the diagnostic radiology and mammography energy ranges. The simulated x-ray spectra were compared with experimental measurements and spectra calculated by IPEM report number 78. In addition, the anode heel effect and off-axis x-ray spectra were assessed for different anode angles and target materials and the results were compared with EGS4-based Monte Carlo simulations and measured data. Quantitative evaluation of the differences between our Monte Carlo simulated and comparison spectra was performed using student's t-test statistical analysis. Generally, there is a good agreement between the simulated x-ray and comparison spectra, although there are systematic differences between the simulated and reference spectra especially in the K-characteristic x-rays intensity. Nevertheless, no statistically significant differences have been observed between IPEM spectra and the simulated spectra. It has been shown that the difference between MCNP simulated spectra and IPEM spectra in the low energy range is the result of the overestimation of characteristic photons following the normalization procedure. The transmission curves produced by MCNP4C have good agreement with the IPEM report especially for tube voltages of 50 kV and 80 kV. The systematic discrepancy for higher tube voltages is the result of systematic differences between the corresponding spectra.

An improved thermodynamic perturbation theory for Mercedes-Benz water

NASA Astrophysics Data System (ADS)

Urbic, T.; Vlachy, V.; Kalyuzhnyi, Yu. V.; Dill, K. A.

2007-11-01

We previously applied Wertheim's thermodynamic perturbation theory for associative fluids to the simple Mercedes-Benz model of water. We found that the theory reproduced well the physical properties of hot water, but was less successful in capturing the more structured hydrogen bonding that occurs in cold water. Here, we propose an improved version of the thermodynamic perturbation theory in which the effective density of the reference system is calculated self-consistently. The new theory is a significant improvement, giving good agreement with Monte Carlo simulations of the model, and predicting key anomalies of cold water, such as minima in the molar volume and large heat capacity, in addition to giving good agreement with the isothermal compressibility and thermal expansion coefficient.

The meteorology of Gale crater as determined from rover environmental monitoring station observations and numerical modeling. Part I: Comparison of model simulations with observations

NASA Astrophysics Data System (ADS)

Pla-Garcia, Jorge; Rafkin, Scot C. R.; Kahre, Melinda; Gomez-Elvira, Javier; Hamilton, Victoria E.; Navarro, Sara; Torres, Josefina; Marín, Mercedes; Vasavada, Ashwin R.

2016-12-01

Air temperature, ground temperature, pressure, and wind speed and direction data obtained from the Rover Environmental Monitoring Station onboard the Mars Science Laboratory rover Curiosity are compared to data from the Mars Regional Atmospheric Modeling System. A full diurnal cycle at four different seasons (Ls 0, 90, 180 and 270) is investigated at the rover location within Gale crater, Mars. Model results are shown to be in good agreement with observations when considering the uncertainties in the observational data set. The good agreement provides justification for utilizing the model results to investigate the broader meteorological environment of the Gale crater region, which is described in the second, companion paper.

An improved thermodynamic perturbation theory for Mercedes-Benz water.

PubMed

Urbic, T; Vlachy, V; Kalyuzhnyi, Yu V; Dill, K A

2007-11-07

We previously applied Wertheim's thermodynamic perturbation theory for associative fluids to the simple Mercedes-Benz model of water. We found that the theory reproduced well the physical properties of hot water, but was less successful in capturing the more structured hydrogen bonding that occurs in cold water. Here, we propose an improved version of the thermodynamic perturbation theory in which the effective density of the reference system is calculated self-consistently. The new theory is a significant improvement, giving good agreement with Monte Carlo simulations of the model, and predicting key anomalies of cold water, such as minima in the molar volume and large heat capacity, in addition to giving good agreement with the isothermal compressibility and thermal expansion coefficient.

Dynamics of Protonated Peptide Ion Collisions with Organic Surfaces: Consonance of Simulation and Experiment

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

Pratihar, Subha; Barnes, George L.; Laskin, Julia

In this Perspective mass spectrometry experiments and chemical dynamics simulations are described which have explored the atomistic dynamics of protonated peptide ions, peptide-H+, colliding with organic surfaces. These studies have investigated surface-induced dissociation (SID) for which peptide-H+ fragments upon collision with the surface, peptide-H+ physisorption on the surface, soft landing (SL), and peptide-H+ reaction with the surface, reactive landing (RL). The simulations include QM+MM and QM/MM direct dynamics. For collisions with self-assembled monolayer (SAM) surfaces there is quite good agreement between experiment and simulation in the efficiency of energy transfer to the peptide-H+ ion’s internal degrees of freedom. Both themore » experiments and simulations show two mechanisms for peptide-H+ fragmentation, i.e. shattering and statistical, RRKM dynamics. Mechanisms for SL are probed in simulations of collisions of protonated dialanine with a perfluorinated SAM surface. RL has been studied experimentally for a number of peptide-H+ + surface systems, and qualitative agreement between simulation and experiment is found for two similar systems.« less

Simulation of a Wall-Bounded Flow using a Hybrid LES/RAS Approach with Turbulence Recycling

NASA Technical Reports Server (NTRS)

Quinlan, Jesse R.; Mcdaniel, James; Baurle, Robert A.

2012-01-01

Simulations of a supersonic recessed-cavity flow are performed using a hybrid large-eddy/ Reynolds-averaged simulation approach utilizing an inflow turbulence recycling procedure and hybridized inviscid flux scheme. Calorically perfect air enters the three-dimensional domain at a free stream Mach number of 2.92. Simulations are performed to assess grid sensitivity of the solution, efficacy of the turbulence recycling, and effect of the shock sensor used with the hybridized inviscid flux scheme. Analysis of the turbulent boundary layer upstream of the rearward-facing step for each case indicates excellent agreement with theoretical predictions. Mean velocity and pressure results are compared to Reynolds-averaged simulations and experimental data for each case, and these comparisons indicate good agreement on the finest grid. Simulations are repeated on a coarsened grid, and results indicate strong grid density sensitivity. The effect of turbulence recycling on the solution is illustrated by performing coarse grid simulations with and without inflow turbulence recycling. Two shock sensors, one of Ducros and one of Larsson, are assessed for use with the hybridized inviscid flux reconstruction scheme.

Hybrid Large-Eddy/Reynolds-Averaged Simulation of a Supersonic Cavity Using VULCAN

NASA Technical Reports Server (NTRS)

Quinlan, Jesse; McDaniel, James; Baurle, Robert A.

2013-01-01

Simulations of a supersonic recessed-cavity flow are performed using a hybrid large-eddy/Reynolds-averaged simulation approach utilizing an inflow turbulence recycling procedure and hybridized inviscid flux scheme. Calorically perfect air enters a three-dimensional domain at a free stream Mach number of 2.92. Simulations are performed to assess grid sensitivity of the solution, efficacy of the turbulence recycling, and the effect of the shock sensor used with the hybridized inviscid flux scheme. Analysis of the turbulent boundary layer upstream of the rearward-facing step for each case indicates excellent agreement with theoretical predictions. Mean velocity and pressure results are compared to Reynolds-averaged simulations and experimental data for each case and indicate good agreement on the finest grid. Simulations are repeated on a coarsened grid, and results indicate strong grid density sensitivity. Simulations are performed with and without inflow turbulence recycling on the coarse grid to isolate the effect of the recycling procedure, which is demonstrably critical to capturing the relevant shear layer dynamics. Shock sensor formulations of Ducros and Larsson are found to predict mean flow statistics equally well.

Direct simulations of chemically reacting turbulent mixing layers, part 2

NASA Technical Reports Server (NTRS)

Metcalfe, Ralph W.; Mcmurtry, Patrick A.; Jou, Wen-Huei; Riley, James J.; Givi, Peyman

1988-01-01

The results of direct numerical simulations of chemically reacting turbulent mixing layers are presented. This is an extension of earlier work to a more detailed study of previous three dimensional simulations of cold reacting flows plus the development, validation, and use of codes to simulate chemically reacting shear layers with heat release. Additional analysis of earlier simulations showed good agreement with self similarity theory and laboratory data. Simulations with a two dimensional code including the effects of heat release showed that the rate of chemical product formation, the thickness of the mixing layer, and the amount of mass entrained into the layer all decrease with increasing rates of heat release. Subsequent three dimensional simulations showed similar behavior, in agreement with laboratory observations. Baroclinic torques and thermal expansion in the mixing layer were found to produce changes in the flame vortex structure that act to diffuse the pairing vortices, resulting in a net reduction in vorticity. Previously unexplained anomalies observed in the mean velocity profiles of reacting jets and mixing layers were shown to result from vorticity generation by baroclinic torques.

CFD Approaches for Simulation of Wing-Body Stage Separation

NASA Technical Reports Server (NTRS)

Buning, Pieter G.; Gomez, Reynaldo J.; Scallion, William I.

2004-01-01

A collection of computational fluid dynamics tools and techniques are being developed and tested for application to stage separation and abort simulation for next-generation launch vehicles. In this work, an overset grid Navier-Stokes flow solver has been enhanced and demonstrated on a matrix of proximity cases and on a dynamic separation simulation of a belly-to-belly wing-body configuration. Steady cases show excellent agreement between Navier-Stokes results, Cartesian grid Euler solutions, and wind tunnel data at Mach 3. Good agreement has been obtained between Navier-Stokes, Euler, and wind tunnel results at Mach 6. An analysis of a dynamic separation at Mach 3 demonstrates that unsteady aerodynamic effects are not important for this scenario. Results provide an illustration of the relative applicability of Euler and Navier-Stokes methods to these types of problems.

Kubo–Greenwood approach to conductivity in dense plasmas with average atom models

DOE PAGES

Starrett, C. E.

2016-04-13

In this study, a new formulation of the Kubo–Greenwood conductivity for average atom models is given. The new formulation improves upon previous treatments by explicitly including the ionic-structure factor. Calculations based on this new expression lead to much improved agreement with ab initio results for DC conductivity of warm dense hydrogen and beryllium, and for thermal conductivity of hydrogen. We also give and test a slightly modified Ziman–Evans formula for the resistivity that includes a non-free electron density of states, thus removing an ambiguity in the original Ziman–Evans formula. Again, results based on this expression are in good agreement withmore » ab initio simulations for warm dense beryllium and hydrogen. However, for both these expressions, calculations of the electrical conductivity of warm dense aluminum lead to poor agreement at low temperatures compared to ab initio simulations.« less

Monte Carlo simulation of ionizing radiation induced DNA strand breaks utilizing coarse grained high-order chromatin structures.

PubMed

Liang, Ying; Yang, Gen; Liu, Feng; Wang, Yugang

2016-01-07

Ionizing radiation threatens genome integrity by causing DNA damage. Monte Carlo simulation of the interaction of a radiation track structure with DNA provides a powerful tool for investigating the mechanisms of the biological effects. However, the more or less oversimplification of the indirect effect and the inadequate consideration of high-order chromatin structures in current models usually results in discrepancies between simulations and experiments, which undermine the predictive role of the models. Here we present a biophysical model taking into consideration factors that influence indirect effect to simulate radiation-induced DNA strand breaks in eukaryotic cells with high-order chromatin structures. The calculated yields of single-strand breaks and double-strand breaks (DSBs) for photons are in good agreement with the experimental measurements. The calculated yields of DSB for protons and α particles are consistent with simulations by the PARTRAC code, whereas an overestimation is seen compared with the experimental results. The simulated fragment size distributions for (60)Co γ irradiation and α particle irradiation are compared with the measurements accordingly. The excellent agreement with (60)Co irradiation validates our model in simulating photon irradiation. The general agreement found in α particle irradiation encourages model applicability in the high linear energy transfer range. Moreover, we demonstrate the importance of chromatin high-order structures in shaping the spectrum of initial damage.

Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach

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

Sun, Yang; Song, Huajing; Zhang, Feng

The crystal nucleation from liquid in most cases is too rare to be accessed within the limited time scales of the conventional molecular dynamics (MD) simulation. Here, we developed a “persistent embryo” method to facilitate crystal nucleation in MD simulations by preventing small crystal embryos from melting using external spring forces. We applied this method to the pure Ni case for a moderate undercooling where no nucleation can be observed in the conventional MD simulation, and obtained nucleation rate in good agreement with the experimental data. Moreover, the method is applied to simulate an even more sluggish event: the nucleationmore » of the B2 phase in a strong glass-forming Cu-Zr alloy. The nucleation rate was found to be 8 orders of magnitude smaller than Ni at the same undercooling, which well explains the good glass formability of the alloy. In conclusion, our work opens a new avenue to study solidification under realistic experimental conditions via atomistic computer simulation.« less

Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach

DOE PAGES

Sun, Yang; Song, Huajing; Zhang, Feng; ...

2018-02-23

The crystal nucleation from liquid in most cases is too rare to be accessed within the limited time scales of the conventional molecular dynamics (MD) simulation. Here, we developed a “persistent embryo” method to facilitate crystal nucleation in MD simulations by preventing small crystal embryos from melting using external spring forces. We applied this method to the pure Ni case for a moderate undercooling where no nucleation can be observed in the conventional MD simulation, and obtained nucleation rate in good agreement with the experimental data. Moreover, the method is applied to simulate an even more sluggish event: the nucleationmore » of the B2 phase in a strong glass-forming Cu-Zr alloy. The nucleation rate was found to be 8 orders of magnitude smaller than Ni at the same undercooling, which well explains the good glass formability of the alloy. In conclusion, our work opens a new avenue to study solidification under realistic experimental conditions via atomistic computer simulation.« less

Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach

NASA Astrophysics Data System (ADS)

Sun, Yang; Song, Huajing; Zhang, Feng; Yang, Lin; Ye, Zhuo; Mendelev, Mikhail I.; Wang, Cai-Zhuang; Ho, Kai-Ming

2018-02-01

The crystal nucleation from liquid in most cases is too rare to be accessed within the limited time scales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal nucleation in MD simulations by preventing small crystal embryos from melting using external spring forces. We applied this method to the pure Ni case for a moderate undercooling where no nucleation can be observed in the conventional MD simulation, and obtained nucleation rate in good agreement with the experimental data. Moreover, the method is applied to simulate an even more sluggish event: the nucleation of the B 2 phase in a strong glass-forming Cu-Zr alloy. The nucleation rate was found to be 8 orders of magnitude smaller than Ni at the same undercooling, which well explains the good glass formability of the alloy. Thus, our work opens a new avenue to study solidification under realistic experimental conditions via atomistic computer simulation.

Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach.

PubMed

Sun, Yang; Song, Huajing; Zhang, Feng; Yang, Lin; Ye, Zhuo; Mendelev, Mikhail I; Wang, Cai-Zhuang; Ho, Kai-Ming

2018-02-23

The crystal nucleation from liquid in most cases is too rare to be accessed within the limited time scales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal nucleation in MD simulations by preventing small crystal embryos from melting using external spring forces. We applied this method to the pure Ni case for a moderate undercooling where no nucleation can be observed in the conventional MD simulation, and obtained nucleation rate in good agreement with the experimental data. Moreover, the method is applied to simulate an even more sluggish event: the nucleation of the B2 phase in a strong glass-forming Cu-Zr alloy. The nucleation rate was found to be 8 orders of magnitude smaller than Ni at the same undercooling, which well explains the good glass formability of the alloy. Thus, our work opens a new avenue to study solidification under realistic experimental conditions via atomistic computer simulation.

Multi-scale modelling of supercapacitors: From molecular simulations to a transmission line model

NASA Astrophysics Data System (ADS)

Pean, C.; Rotenberg, B.; Simon, P.; Salanne, M.

2016-09-01

We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitor. The organic electrolyte consists in 1-ethyl-3-methylimidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at equilibrium, for various applied voltages. This allows us to determine the relevant thermodynamic (capacitance) and transport (in-pore resistivities) properties. These quantities are then injected in a transmission line model for testing its ability to predict the charging properties of the device. The results from this macroscopic model are in good agreement with non-equilibrium molecular dynamics simulations, which validates its use for interpreting electrochemical impedance experiments.

On simulations of rarefied vapor flows with condensation

NASA Astrophysics Data System (ADS)

Bykov, Nikolay; Gorbachev, Yuriy; Fyodorov, Stanislav

2018-05-01

Results of the direct simulation Monte Carlo of 1D spherical and 2D axisymmetric expansions into vacuum of condens-ing water vapor are presented. Two models based on the kinetic approach and the size-corrected classical nucleation theory are employed for simulations. The difference in obtained results is discussed and advantages of the kinetic approach in comparison with the modified classical theory are demonstrated. The impact of clusterization on flow parameters is observed when volume fraction of clusters in the expansion region exceeds 5%. Comparison of the simulation data with the experimental results demonstrates good agreement.

Comparison of Analysis, Simulation, and Measurement of Wire-to-Wire Crosstalk. Part 1

NASA Technical Reports Server (NTRS)

Bradley, Arthur T.; Yavoich, Brian James; Hodson, Shame M.; Godley, Richard Franklin

2010-01-01

In this investigation, we compare crosstalk analysis, simulation, and measurement results for electrically short configurations. Methods include hand calculations, PSPICE simulations, Microstripes transient field solver, and empirical measurement. In total, four representative physical configurations are examined, including a single wire over a ground plane, a twisted pair over a ground plane, generator plus receptor wires inside a cylindrical conduit, and a single receptor wire inside a cylindrical conduit. Part 1 addresses the first two cases, and Part 2 addresses the final two. Agreement between the analysis, simulation, and test data is shown to be very good.

Simulating and Synthesizing Substructures Using Neural Network and Genetic Algorithms

NASA Technical Reports Server (NTRS)

Liu, Youhua; Kapania, Rakesh K.; VanLandingham, Hugh F.

1997-01-01

The feasibility of simulating and synthesizing substructures by computational neural network models is illustrated by investigating a statically indeterminate beam, using both a 1-D and a 2-D plane stress modelling. The beam can be decomposed into two cantilevers with free-end loads. By training neural networks to simulate the cantilever responses to different loads, the original beam problem can be solved as a match-up between two subsystems under compatible interface conditions. The genetic algorithms are successfully used to solve the match-up problem. Simulated results are found in good agreement with the analytical or FEM solutions.

Pulse contour analysis of arterial waveform in a high fidelity human patient simulator.

PubMed

Persona, Paolo; Saraceni, Elisabetta; Facchin, Francesca; Petranzan, Enrico; Parotto, Matteo; Baratto, Fabio; Ori, Carlo; Rossi, Sandra

2017-10-03

The measurement of cardiac output (CO) may be useful to improve the assessment of hemodynamics during simulated scenarios. The purpose of this study was to evaluate the feasibility of introducing an uncalibrated pulse contour device (MostCare, Vytech, Vygon, Padova, Italy) into the simulation environment. MostCare device was plugged to a clinical monitor and connected to the METI human patient simulator (HPS) to obtain a continuous arterial waveform analysis and CO calculation. In six different simulated clinical scenarios (baseline, ventricular failure, vasoplegic shock, hypertensive crisis, hypovolemic shock and aortic stenosis), the HPS-CO and the MostCare-CO were simultaneously recorded. The level of concordance between the two methods was assessed by the Bland and Altman analysis. 150-paired CO values were obtained. The HPS-CO values ranged from 2.3 to 6.6 L min -1 and the MostCare-CO values from 2.8 to 6.4 L min -1 . The mean difference between HPS-CO and MostCare-CO was - 0.3 L min -1 and the limits of agreement were - 1.5 and 0.9 L min -1 . The percentage of error was 23%. A good correlation between HPS-CO and MostCare-CO was observed in each scenario of the study (r = 0.88). Although MostCare-CO tended to underestimate the CO over the study period, good agreements were found between the two methods. Therefore, a pulse contour device can be integrated into the simulation environment, offering the opportunity to create new simulated clinical settings.

Optical and infrared properties of glancing angle-deposited nanostructured tungsten films.

PubMed

Ungaro, Craig; Shah, Ankit; Kravchenko, Ivan; Hensley, Dale K; Gray, Stephen K; Gupta, Mool C

2015-02-15

Nanotextured tungsten thin films were obtained on a stainless steel (SS) substrate using the glancing-angle-deposition (GLAD) method. It was found that the optical absorption and thermal emittance of the SS substrate can be controlled by varying the parameters used during deposition. Finite-difference time-domain (FDTD) simulations were used to predict the optical absorption and infrared (IR) reflectance spectra of the fabricated samples, and good agreement was found between simulated and measured data. FDTD simulations were also used to predict the effect of changes in the height and periodicity of the nanotextures. These simulations show that good control over the absorption can be achieved by altering the height and periodicity of the nanostructure. These nanostructures were shown to be temperature stable up to 500°C with the addition of a protective HfO2 layer. Applications for this structure are explored, including a promising application for solar thermal energy systems.

Low-loss negative index metamaterials for X, Ku, and K microwave bands

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

Lee, David A.; Vedral, L. James; Smith, David A.

2015-04-15

Low-loss, negative-index of refraction metamaterials were designed and tested for X, Ku, and K microwave frequency bands. An S-shaped, split-ring resonator was used as a unit cell to design homogeneous slabs of negative-index metamaterials. Then, the slabs of metamaterials were cut unto prisms to measure experimentally the negative index of refraction of a plane electromagnetic wave. Theoretical simulations using High-Frequency Structural Simulator, a finite element equation solver, were in good agreement with experimental measurements. The negative index of refraction was retrieved from the angle- and frequency-dependence of the transmitted intensity of the microwave beam through the metamaterial prism and comparedmore » well to simulations; in addition, near-field electromagnetic intensity mapping was conducted with an infrared camera, and there was also a good match with the simulations for expected frequency ranges for the negative index of refraction.« less

Performance of Geant4 in simulating semiconductor particle detector response in the energy range below 1 MeV

NASA Astrophysics Data System (ADS)

Soti, G.; Wauters, F.; Breitenfeldt, M.; Finlay, P.; Kraev, I. S.; Knecht, A.; Porobić, T.; Zákoucký, D.; Severijns, N.

2013-11-01

Geant4 simulations play a crucial role in the analysis and interpretation of experiments providing low energy precision tests of the Standard Model. This paper focuses on the accuracy of the description of the electron processes in the energy range between 100 and 1000 keV. The effect of the different simulation parameters and multiple scattering models on the backscattering coefficients is investigated. Simulations of the response of HPGe and passivated implanted planar Si detectors to β particles are compared to experimental results. An overall good agreement is found between Geant4 simulations and experimental data.

Design of a CO2 Twin Rotary Compressor for a Heat Pump Water Heater

NASA Astrophysics Data System (ADS)

Ahn, Jong Min; Kim, Woo Young; Kim, Hyun Jin; Cho, Sung Oug; Seo, Jong Cheun

2010-06-01

For a CO2 heat pump water heater, one-stage twin rotary compressor has been designed. As a design tool, computer simulation program for the compressor performance has been made. Validation of the simulation program has been carried out for a bench model compressor in a compressor calorimeter. Cooling capacity and the compressor input power were reasonably well compared between the simulation and the calorimeter test. Good agreement on P-V diagram between the simulation and the test was also obtained. With this validated compressor simulation program, parametric study has been performed to arrive at optimum dimensions for the compression chamber.

A Numerical Simulation of a Normal Sonic Jet into a Hypersonic Cross-Flow

NASA Technical Reports Server (NTRS)

Jeffries, Damon K.; Krishnamurthy, Ramesh; Chandra, Suresh

1997-01-01

This study involves numerical modeling of a normal sonic jet injection into a hypersonic cross-flow. The numerical code used for simulation is GASP (General Aerodynamic Simulation Program.) First the numerical predictions are compared with well established solutions for compressible laminar flow. Then comparisons are made with non-injection test case measurements of surface pressure distributions. Good agreement with the measurements is observed. Currently comparisons are underway with the injection case. All the experimental data were generated at the Southampton University Light Piston Isentropic Compression Tube.

An integrated algorithm for hypersonic fluid-thermal-structural numerical simulation

NASA Astrophysics Data System (ADS)

Li, Jia-Wei; Wang, Jiang-Feng

2018-05-01

In this paper, a fluid-structural-thermal integrated method is presented based on finite volume method. A unified integral equations system is developed as the control equations for physical process of aero-heating and structural heat transfer. The whole physical field is discretized by using an up-wind finite volume method. To demonstrate its capability, the numerical simulation of Mach 6.47 flow over stainless steel cylinder shows a good agreement with measured values, and this method dynamically simulates the objective physical processes. Thus, the integrated algorithm proves to be efficient and reliable.

RCWA and FDTD modeling of light emission from internally structured OLEDs.

PubMed

Callens, Michiel Koen; Marsman, Herman; Penninck, Lieven; Peeters, Patrick; de Groot, Harry; ter Meulen, Jan Matthijs; Neyts, Kristiaan

2014-05-05

We report on the fabrication and simulation of a green OLED with an Internal Light Extraction (ILE) layer. The optical behavior of these devices is simulated using both Rigorous Coupled Wave Analysis (RCWA) and Finite Difference Time-Domain (FDTD) methods. Results obtained using these two different techniques show excellent agreement and predict the experimental results with good precision. By verifying the validity of both simulation methods on the internal light extraction structure we pave the way to optimization of ILE layers using either of these methods.

Fast analytical scatter estimation using graphics processing units.

PubMed

Ingleby, Harry; Lippuner, Jonas; Rickey, Daniel W; Li, Yue; Elbakri, Idris

2015-01-01

To develop a fast patient-specific analytical estimator of first-order Compton and Rayleigh scatter in cone-beam computed tomography, implemented using graphics processing units. The authors developed an analytical estimator for first-order Compton and Rayleigh scatter in a cone-beam computed tomography geometry. The estimator was coded using NVIDIA's CUDA environment for execution on an NVIDIA graphics processing unit. Performance of the analytical estimator was validated by comparison with high-count Monte Carlo simulations for two different numerical phantoms. Monoenergetic analytical simulations were compared with monoenergetic and polyenergetic Monte Carlo simulations. Analytical and Monte Carlo scatter estimates were compared both qualitatively, from visual inspection of images and profiles, and quantitatively, using a scaled root-mean-square difference metric. Reconstruction of simulated cone-beam projection data of an anthropomorphic breast phantom illustrated the potential of this method as a component of a scatter correction algorithm. The monoenergetic analytical and Monte Carlo scatter estimates showed very good agreement. The monoenergetic analytical estimates showed good agreement for Compton single scatter and reasonable agreement for Rayleigh single scatter when compared with polyenergetic Monte Carlo estimates. For a voxelized phantom with dimensions 128 × 128 × 128 voxels and a detector with 256 × 256 pixels, the analytical estimator required 669 seconds for a single projection, using a single NVIDIA 9800 GX2 video card. Accounting for first order scatter in cone-beam image reconstruction improves the contrast to noise ratio of the reconstructed images. The analytical scatter estimator, implemented using graphics processing units, provides rapid and accurate estimates of single scatter and with further acceleration and a method to account for multiple scatter may be useful for practical scatter correction schemes.

On the first crossing distributions in fractional Brownian motion and the mass function of dark matter haloes

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

Hiotelis, Nicos; Popolo, Antonino Del, E-mail: adelpopolo@oact.inaf.it, E-mail: hiotelis@ipta.demokritos.gr

We construct an integral equation for the first crossing distributions for fractional Brownian motion in the case of a constant barrier and we present an exact analytical solution. Additionally we present first crossing distributions derived by simulating paths from fractional Brownian motion. We compare the results of the analytical solutions with both those of simulations and those of some approximated solutions which have been used in the literature. Finally, we present multiplicity functions for dark matter structures resulting from our analytical approach and we compare with those resulting from N-body simulations. We show that the results of analytical solutions aremore » in good agreement with those of path simulations but differ significantly from those derived from approximated solutions. Additionally, multiplicity functions derived from fractional Brownian motion are poor fits of the those which result from N-body simulations. We also present comparisons with other models which are exist in the literature and we discuss different ways of improving the agreement between analytical results and N-body simulations.« less

A comprehensive cold gas performance study of the Pocket Rocket radiofrequency electrothermal microthruster

NASA Astrophysics Data System (ADS)

Ho, Teck Seng; Charles, Christine; Boswell, Roderick W.

2016-12-01

This paper presents computational fluid dynamics simulations of the cold gas operation of Pocket Rocket and Mini Pocket Rocket radiofrequency electrothermal microthrusters, replicating experiments performed in both sub-Torr and vacuum environments. This work takes advantage of flow velocity choking to circumvent the invalidity of modelling vacuum regions within a CFD simulation, while still preserving the accuracy of the desired results in the internal regions of the microthrusters. Simulated results of the plenum stagnation pressure is in precise agreement with experimental measurements when slip boundary conditions with the correct tangential momentum accommodation coefficients for each gas are used. Thrust and specific impulse is calculated by integrating the flow profiles at the exit of the microthrusters, and are in good agreement with experimental pendulum thrust balance measurements and theoretical expectations. For low thrust conditions where experimental instruments are not sufficiently sensitive, these cold gas simulations provide additional data points against which experimental results can be verified and extrapolated. The cold gas simulations presented in this paper will be used as a benchmark to compare with future plasma simulations of the Pocket Rocket microthruster.

Validation and Continued Development of Methods for Spheromak Simulation

NASA Astrophysics Data System (ADS)

Benedett, Thomas

2016-10-01

The HIT-SI experiment has demonstrated stable sustainment of spheromaks. Determining how the underlying physics extrapolate to larger, higher-temperature regimes is of prime importance in determining the viability of the inductively-driven spheromak. It is thus prudent to develop and validate a computational model that can be used to study current results and study the effect of possible design choices on plasma behavior. A zero-beta Hall-MHD model has shown good agreement with experimental data at 14.5 kHz injector operation. Experimental observations at higher frequency, where the best performance is achieved, indicate pressure effects are important and likely required to attain quantitative agreement with simulations. Efforts to extend the existing validation to high frequency (36-68 kHz) using an extended MHD model implemented in the PSI-TET arbitrary-geometry 3D MHD code will be presented. An implementation of anisotropic viscosity, a feature observed to improve agreement between NIMROD simulations and experiment, will also be presented, along with investigations of flux conserver features and their impact on density control for future SIHI experiments. Work supported by DoE.

Analysis of biomolecular solvation sites by 3D-RISM theory.

PubMed

Sindhikara, Daniel J; Hirata, Fumio

2013-06-06

We derive, implement, and apply equilibrium solvation site analysis for biomolecules. Our method utilizes 3D-RISM calculations to quickly obtain equilibrium solvent distributions without either necessity of simulation or limits of solvent sampling. Our analysis of these distributions extracts highest likelihood poses of solvent as well as localized entropies, enthalpies, and solvation free energies. We demonstrate our method on a structure of HIV-1 protease where excellent structural and thermodynamic data are available for comparison. Our results, obtained within minutes, show systematic agreement with available experimental data. Further, our results are in good agreement with established simulation-based solvent analysis methods. This method can be used not only for visual analysis of active site solvation but also for virtual screening methods and experimental refinement.

A neural-network-based model for the dynamic simulation of the tire/suspension system while traversing road irregularities.

PubMed

Guarneri, Paolo; Rocca, Gianpiero; Gobbi, Massimiliano

2008-09-01

This paper deals with the simulation of the tire/suspension dynamics by using recurrent neural networks (RNNs). RNNs are derived from the multilayer feedforward neural networks, by adding feedback connections between output and input layers. The optimal network architecture derives from a parametric analysis based on the optimal tradeoff between network accuracy and size. The neural network can be trained with experimental data obtained in the laboratory from simulated road profiles (cleats). The results obtained from the neural network demonstrate good agreement with the experimental results over a wide range of operation conditions. The NN model can be effectively applied as a part of vehicle system model to accurately predict elastic bushings and tire dynamics behavior. Although the neural network model, as a black-box model, does not provide a good insight of the physical behavior of the tire/suspension system, it is a useful tool for assessing vehicle ride and noise, vibration, harshness (NVH) performance due to its good computational efficiency and accuracy.

Atomistic simulations of dislocation dynamics in δ-Pu-Ga alloys

NASA Astrophysics Data System (ADS)

Karavaev, A. V.; Dremov, V. V.; Ionov, G. V.

2017-12-01

Molecular dynamics with the modified embedded atom model (MEAM) for interatomic interaction is applied to direct simulations of dislocation dynamics in fcc δ-phase Pu-Ga alloys. First, parameters of the MEAM potential are fitted to accurately reproduce experimental phonon dispersion curves and phonon density of states at ambient conditions. Then the stress-velocity dependence for edge dislocations as well as Pierls stress are obtained in direct MD modeling of dislocation motion using the shear stress relaxation technique. The simulations are performed for different gallium concentrations and the dependence of static yield stress on Ga concentration derived demonstrates good agreement with experimental data. Finally, the influence of radiation defects (primary radiation defects, nano-pores, and radiogenic helium bubbles) on dislocation dynamics is investigated. It is demonstrated that uniformly distributed vacancies and nano-pores have little effect on dislocation dynamics in comparison with that of helium bubbles. The results of the MD simulations evidence that the accumulation of the radiogenic helium in the form of nanometer-sized bubbles is the main factor affecting strength properties during long-term storage. The calculated dependence of static yield stress on helium bubbles concentration for fcc Pu 1 wt .% Ga is in good agreement with that obtained in experiments on accelerated aging. The developed technique of static yield stress evaluation is applicable to δ-phase Pu-Ga alloys with arbitrary Ga concentrations.

Parsing partial molar volumes of small molecules: a molecular dynamics study.

PubMed

Patel, Nisha; Dubins, David N; Pomès, Régis; Chalikian, Tigran V

2011-04-28

We used molecular dynamics (MD) simulations in conjunction with the Kirkwood-Buff theory to compute the partial molar volumes for a number of small solutes of various chemical natures. We repeated our computations using modified pair potentials, first, in the absence of the Coulombic term and, second, in the absence of the Coulombic and the attractive Lennard-Jones terms. Comparison of our results with experimental data and the volumetric results of Monte Carlo simulation with hard sphere potentials and scaled particle theory-based computations led us to conclude that, for small solutes, the partial molar volume computed with the Lennard-Jones potential in the absence of the Coulombic term nearly coincides with the cavity volume. On the other hand, MD simulations carried out with the pair interaction potentials containing only the repulsive Lennard-Jones term produce unrealistically large partial molar volumes of solutes that are close to their excluded volumes. Our simulation results are in good agreement with the reported schemes for parsing partial molar volume data on small solutes. In particular, our determined interaction volumes() and the thickness of the thermal volume for individual compounds are in good agreement with empirical estimates. This work is the first computational study that supports and lends credence to the practical algorithms of parsing partial molar volume data that are currently in use for molecular interpretations of volumetric data.

Axisymmetric Plume Simulations with NASA's DSMC Analysis Code

NASA Technical Reports Server (NTRS)

Stewart, B. D.; Lumpkin, F. E., III

2012-01-01

A comparison of axisymmetric Direct Simulation Monte Carlo (DSMC) Analysis Code (DAC) results to analytic and Computational Fluid Dynamics (CFD) solutions in the near continuum regime and to 3D DAC solutions in the rarefied regime for expansion plumes into a vacuum is performed to investigate the validity of the newest DAC axisymmetric implementation. This new implementation, based on the standard DSMC axisymmetric approach where the representative molecules are allowed to move in all three dimensions but are rotated back to the plane of symmetry by the end of the move step, has been fully integrated into the 3D-based DAC code and therefore retains all of DAC s features, such as being able to compute flow over complex geometries and to model chemistry. Axisymmetric DAC results for a spherically symmetric isentropic expansion are in very good agreement with a source flow analytic solution in the continuum regime and show departure from equilibrium downstream of the estimated breakdown location. Axisymmetric density contours also compare favorably against CFD results for the R1E thruster while temperature contours depart from equilibrium very rapidly away from the estimated breakdown surface. Finally, axisymmetric and 3D DAC results are in very good agreement over the entire plume region and, as expected, this new axisymmetric implementation shows a significant reduction in computer resources required to achieve accurate simulations for this problem over the 3D simulations.

Characterization of hypersonic roughness-induced boundary-layer transition

NASA Astrophysics Data System (ADS)

Tirtey, S. C.; Chazot, O.; Walpot, L.

2011-02-01

The flow-field structure in the vicinity and in the wake of an isolated 3D roughness element has been studied. Different experimental techniques have been coupled and supported by CFD simulation for a good understanding of the flow-field topology. The results have shown strong flow-field similarities for different roughness elements. A model describing the flow structure and interaction mechanisms has been proposed. This model is in good agreement with experimental and CFD results as well as the literature.

Variable Entry Biased Paracentric Hemispherical Deflector: Experimental results on energy resolution for different entry positions

NASA Astrophysics Data System (ADS)

Dogan, Mevlut; Ulu, Melike; Gennerakis, Giannis; Zouros, Theo J. M.

2014-04-01

A new hemispherical deflector analyzer (HDA) which is designed for electron energy analysis in atomic collisions has been constructed and tested. Using the crossed beam technique at the electron spectrometer, test measurements were performed for electron beam (200 eV) - Helium atoms interactions. These first experimental results show that the paracentric entries give almost twice as good resolution as that for the conventional entry. Supporting simulations of the entire lens+HDA spectrometer are found in relatively good agreement with experiment.

Comparison of self, physician, and simulated patient ratings of pharmacist performance in a family practice simulator.

PubMed

Lau, Elaine; Dolovich, Lisa; Austin, Zubin

2007-03-01

The Family Practice Simulator (FPS) was piloted as a teaching, learning, and assessment opportunity for pharmacists making the transition into primary care practice. During this one-day simulation of a typical day in a family physician's office, nine pharmacists rotated through a series of 13 OSCE stations where they interacted with physicians, patients, nurses and office staff while completing primary care activities and receiving performance evaluations. Pharmacists' performance ratings from self, physician, and standardized patient evaluations were compared using Global Rating Scales (GRS) scores and station-specific key points checklists. The mean (SD) overall GRS scores obtained by pharmacists across all stations in the FPS were 4.56 (SD = 0.60) from standardized patients, 3.95 (SD = 0.63) from physicians, and 3.60 (SD = 0.63) from self-assessment (out of a maximum score of 5). Agreement between pharmacists' and patients' GRS ratings ranged from moderate to good (generalizability coefficient (G) = 0.45 to 0.72) for all except one station. Agreement in GRS scores between pharmacists and physicians was at most fair for every station (G = 0.02 - 0.26). There was fair agreement on key points scores between pharmacists and patients (weighted kappa = 27%; 95% CI 7%, 47%) and moderate agreement between pharmacists and physicians (weighted kappa = 45%; 95% CI 21%, 70%). Although there was at best moderate agreement in rating scores between pharmacists, standardized patients, and physicians, the FPS provided an important opportunity to measure expectations regarding the professional role, responsibilities, and performance of pharmacists from a multi-professional perspective, thus better preparing pharmacists for integration into primary care practice. Differences in agreement may have been due to different preconceptions and expectations among raters.

Binary black hole merger dynamics and waveforms

NASA Technical Reports Server (NTRS)

Baker, John G.; Centrella, Joan; Choi, Dae-II; Koppitz, Michael; vanMeter, James

2006-01-01

We apply recently developed techniques for simulations of moving black holes to study dynamics and radiation generation in the last few orbits and merger of a binary black hole system. Our analysis produces a consistent picture from the gravitational wave forms and dynamical black hole trajectories for a set of simulations with black holes beginning on circular-orbit trajectories at a variety of initial separations. We find profound agreement at the level of 1% among the simulations for the last orbit, merger and ringdown, resulting in a final black hole with spin parameter a/m = 0.69. Consequently, we are confident that this part of our waveform result accurately represents the predictions from Einstein's General Relativity for the final burst of gravitational radiation resulting from the merger of an astrophysical system of equal-mass non-spinning black holes. We also find good agreement at a level of roughly 10% for the radiation generated in the preceding few orbits.

Reassessing Pliocene temperature gradients

NASA Astrophysics Data System (ADS)

Tierney, J. E.

2017-12-01

With CO2 levels similar to present, the Pliocene Warm Period (PWP) is one of our best analogs for climate change in the near future. Temperature proxy data from the PWP describe dramatically reduced zonal and meridional temperature gradients that have proved difficult to reproduce with climate model simulations. Recently, debate has emerged regarding the interpretation of the proxies used to infer Pliocene temperature gradients; these interpretations affect the magnitude of inferred change and the degree of inconsistency with existing climate model simulations of the PWP. Here, I revisit the issue using Bayesian proxy forward modeling and prediction that propagates known uncertainties in the Mg/Ca, UK'37, and TEX86 proxy systems. These new spatiotemporal predictions are quantitatively compared to PWP simulations to assess probabilistic agreement. Results show generally good agreement between existing Pliocene simulations from the PlioMIP ensemble and SST proxy data, suggesting that exotic changes in the ocean-atmosphere are not needed to explain the Pliocene climate state. Rather, the spatial changes in SST during the Pliocene are largely consistent with elevated CO2 forcing.

Comparative Study of Antenna Elements for TDRSS Enhanced Multiple Access System

NASA Technical Reports Server (NTRS)

Kory, Carol L.; Lambert, Kevin; Acosta, Roberto; Nessel, James

2006-01-01

We compare three antennas, which are candidates for the TDRSS-Continuation enhanced MA array antenna elements. Measured and simulated data show very good agreement for all antenna elements. All of the antennas meet the specifications with the exception of the SBA isolation. However, improvements can likely be made with further design efforts.

Applications of AMC-based impedance surfaces

NASA Astrophysics Data System (ADS)

Balanis, Constantine A.; Amiri, Mikal Askarian; Modi, Anuj Y.; Pandi, Sivaseetharaman; Birtcher, Craig R.

2018-03-01

The recent and major enhancements of artificial magnetic conductor (AMC) and their applications namely RCS reduction, low-profile antennas and holographic leaky wave antennas are reviewed. Full-wave simulations are compared to measurements of fabricated models, and a good agreement is attained. All of the measurement were conducted in the Arizona State University electromagnetic anechoic chamber (EMAC).

Flying mirror model for interaction of a super-intense laser pulse with a thin plasma layer: Transparency and shaping of linearly polarized laser pulses

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

Kulagin, Victor V.; Cherepenin, Vladimir A.; Hur, Min Sup

2007-11-15

A self-consistent one-dimensional (1D) flying mirror model is developed for description of an interaction of an ultra-intense laser pulse with a thin plasma layer (foil). In this model, electrons of the foil can have large longitudinal displacements and relativistic longitudinal momenta. An approximate analytical solution for a transmitted field is derived. Transmittance of the foil shows not only a nonlinear dependence on the amplitude of the incident laser pulse, but also time dependence and shape dependence in the high-transparency regime. The results are compared with particle-in-cell (PIC) simulations and a good agreement is ascertained. Shaping of incident laser pulses usingmore » the flying mirror model is also considered. It can be used either for removing a prepulse or for reducing the length of a short laser pulse. The parameters of the system for effective shaping are specified. Predictions of the flying mirror model for shaping are compared with the 1D PIC simulations, showing good agreement.« less

Ab initio study of the structure and dynamics of bulk liquid Fe

NASA Astrophysics Data System (ADS)

Marqués, M.; González, L. E.; González, D. J.

2015-10-01

Several static and dynamic properties of bulk liquid Fe at a thermodynamic state near its triple point have been evaluated by ab initio molecular dynamics simulations. The calculated static structure shows very good agreement with the available experimental data, including an asymmetric second peak in the structure factor which underlines a substantial local icosahedral short-range order in the liquid. The dynamical structure reveals propagating density fluctuations, with an associated dispersion relation which closely follows the experimental data. The dynamic structure factors S (q ,ω ) show a good agreement with their experimental counterparts which have been recently measured by an inelastic x-ray scattering experiment. The dynamical processes behind the S (q ,ω ) have been analyzed by using a model with two decay channels (a fast and a slow) associated with the relaxations of the collective excitations. The recent finding of transverselike excitation modes in the IXS data is analyzed by using the present ab initio simulation results. Several transport coefficients have been evaluated and the results are compared with the available experimental data.

Evaluation of nonequilibrium boundary conditions for hypersonic rarefied gas flows

NASA Astrophysics Data System (ADS)

Le, N. T. P.; Greenshields, Ch. J.; Reese, J. M.

2012-01-01

A new Computational Fluid Dynamics (CFD) solver for high-speed viscous §ows in the OpenFOAM code is validated against published experimental data and Direct Simulation Monte Carlo (DSMC) results. The laminar §at plate and circular cylinder cases are studied for Mach numbers, Ma, ranging from 6 to 12.7, and with argon and nitrogen as working gases. Simulation results for the laminar §at plate cases show that the combination of accommodation coefficient values σu = 0.7 and σT = 1.0 in the Maxwell/Smoluchowski conditions, and the coefficient values A1 = 1.5 and A2 = 1.0 in the second-order velocity slip condition, give best agreement with experimental data of surface pressure. The values σu = 0.7 and σT = 1.0 also give good agreement with DSMC data of surface pressure at the stagnation point in the circular cylinder case at Kn = 0.25. The Langmuir surface adsorption condition is also tested for the laminar §at plate case, but initial results were not as good as the Maxwell/Smoluchowski boundary conditions.

Diffraction catastrophes and semiclassical quantum mechanics for Veselago lensing in graphene

NASA Astrophysics Data System (ADS)

Reijnders, K. J. A.; Katsnelson, M. I.

2017-07-01

We study the effect of trigonal warping on the focusing of electrons by n-p junctions in graphene. We find that perfect focusing, which was predicted for massless Dirac fermions, is only preserved for one specific lattice orientation. In the general case, trigonal warping leads to the formation of cusp caustics, with a different position of the focus for graphene's two valleys. We develop a semiclassical theory to compute these positions and find very good agreement with tight-binding simulations. Considering the transmission as a function of potential strength, we find that trigonal warping splits the single Dirac peak into two distinct peaks, leading to valley polarization. We obtain the transmission curves from tight-binding simulations and find that they are in very good agreement with the results of a billiard model that incorporates trigonal warping. Furthermore, the positions of the transmission maxima and the scaling of the peak width are accurately predicted by our semiclassical theory. Our semiclassical analysis can easily be carried over to other Dirac materials, which generally have different Fermi surface distortions.

Entropic multiple-relaxation-time multirange pseudopotential lattice Boltzmann model for two-phase flow

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

Qin, Feifei; Mazloomi Moqaddam, Ali; Kang, Qinjun

Here, an entropic multiple-relaxation-time lattice Boltzmann approach is coupled to a multirange Shan-Chen pseudopotential model to study the two-phase flow. Compared with previous multiple-relaxation-time multiphase models, this model is stable and accurate for the simulation of a two-phase flow in a much wider range of viscosity and surface tension at a high liquid-vapor density ratio. A stationary droplet surrounded by equilibrium vapor is first simulated to validate this model using the coexistence curve and Laplace’s law. Then, two series of droplet impact behavior, on a liquid film and a flat surface, are simulated in comparison with theoretical or experimental results.more » Droplet impact on a liquid film is simulated for different Reynolds numbers at high Weber numbers. With the increase of the Sommerfeld parameter, onset of splashing is observed and multiple secondary droplets occur. The droplet spreading ratio agrees well with the square root of time law and is found to be independent of Reynolds number. Moreover, shapes of simulated droplets impacting hydrophilic and superhydrophobic flat surfaces show good agreement with experimental observations through the entire dynamic process. The maximum spreading ratio of a droplet impacting the superhydrophobic flat surface is studied for a large range of Weber numbers. Results show that the rescaled maximum spreading ratios are in good agreement with a universal scaling law. This series of simulations demonstrates that the proposed model accurately captures the complex fluid-fluid and fluid-solid interfacial physical processes for a wide range of Reynolds and Weber numbers at high density ratios.« less

Entropic multiple-relaxation-time multirange pseudopotential lattice Boltzmann model for two-phase flow

NASA Astrophysics Data System (ADS)

Qin, Feifei; Mazloomi Moqaddam, Ali; Kang, Qinjun; Derome, Dominique; Carmeliet, Jan

2018-03-01

An entropic multiple-relaxation-time lattice Boltzmann approach is coupled to a multirange Shan-Chen pseudopotential model to study the two-phase flow. Compared with previous multiple-relaxation-time multiphase models, this model is stable and accurate for the simulation of a two-phase flow in a much wider range of viscosity and surface tension at a high liquid-vapor density ratio. A stationary droplet surrounded by equilibrium vapor is first simulated to validate this model using the coexistence curve and Laplace's law. Then, two series of droplet impact behavior, on a liquid film and a flat surface, are simulated in comparison with theoretical or experimental results. Droplet impact on a liquid film is simulated for different Reynolds numbers at high Weber numbers. With the increase of the Sommerfeld parameter, onset of splashing is observed and multiple secondary droplets occur. The droplet spreading ratio agrees well with the square root of time law and is found to be independent of Reynolds number. Moreover, shapes of simulated droplets impacting hydrophilic and superhydrophobic flat surfaces show good agreement with experimental observations through the entire dynamic process. The maximum spreading ratio of a droplet impacting the superhydrophobic flat surface is studied for a large range of Weber numbers. Results show that the rescaled maximum spreading ratios are in good agreement with a universal scaling law. This series of simulations demonstrates that the proposed model accurately captures the complex fluid-fluid and fluid-solid interfacial physical processes for a wide range of Reynolds and Weber numbers at high density ratios.

Entropic multiple-relaxation-time multirange pseudopotential lattice Boltzmann model for two-phase flow

DOE PAGES

Qin, Feifei; Mazloomi Moqaddam, Ali; Kang, Qinjun; ...

2018-03-22

Here, an entropic multiple-relaxation-time lattice Boltzmann approach is coupled to a multirange Shan-Chen pseudopotential model to study the two-phase flow. Compared with previous multiple-relaxation-time multiphase models, this model is stable and accurate for the simulation of a two-phase flow in a much wider range of viscosity and surface tension at a high liquid-vapor density ratio. A stationary droplet surrounded by equilibrium vapor is first simulated to validate this model using the coexistence curve and Laplace’s law. Then, two series of droplet impact behavior, on a liquid film and a flat surface, are simulated in comparison with theoretical or experimental results.more » Droplet impact on a liquid film is simulated for different Reynolds numbers at high Weber numbers. With the increase of the Sommerfeld parameter, onset of splashing is observed and multiple secondary droplets occur. The droplet spreading ratio agrees well with the square root of time law and is found to be independent of Reynolds number. Moreover, shapes of simulated droplets impacting hydrophilic and superhydrophobic flat surfaces show good agreement with experimental observations through the entire dynamic process. The maximum spreading ratio of a droplet impacting the superhydrophobic flat surface is studied for a large range of Weber numbers. Results show that the rescaled maximum spreading ratios are in good agreement with a universal scaling law. This series of simulations demonstrates that the proposed model accurately captures the complex fluid-fluid and fluid-solid interfacial physical processes for a wide range of Reynolds and Weber numbers at high density ratios.« less

LBflow: An extensible lattice Boltzmann framework for the simulation of geophysical flows. Part II: usage and validation

NASA Astrophysics Data System (ADS)

Llewellin, E. W.

2010-02-01

LBflow is a flexible, extensible implementation of the lattice Boltzmann method, developed with geophysical applications in mind. The theoretical basis for LBflow, and its implementation, are presented in the companion paper, 'Part I'. This article covers the practical usage of LBflow and presents guidelines for obtaining optimal results from available computing power. The relationships among simulation resolution, accuracy, runtime and memory requirements are investigated in detail. Particular attention is paid to the origin, quantification and minimization of errors. LBflow is validated against analytical, numerical and experimental results for a range of three-dimensional flow geometries. The fluid conductance of prismatic pipes with various cross sections is calculated with LBflow and found to be in excellent agreement with published results. Simulated flow along sinusoidally constricted pipes gives good agreement with experimental data for a wide range of Reynolds number. The permeability of packs of spheres is determined and shown to be in excellent agreement with analytical results. The accuracy of internal flow patterns within the investigated geometries is also in excellent quantitative agreement with published data. The development of vortices within a sinusoidally constricted pipe with increasing Reynolds number is shown, demonstrating the insight that LBflow can offer as a 'virtual laboratory' for fluid flow.

Broadband Polarization Conversion Metasurface Based on Metal Cut-Wire Structure for Radar Cross Section Reduction.

PubMed

Yang, Jia Ji; Cheng, Yong Zhi; Ge, Chen Chen; Gong, Rong Zhou

2018-04-19

A class of linear polarization conversion coding metasurfaces (MSs) based on a metal cut-wire structure is proposed, which can be applied to the reduction properties of radar cross section (RCS). We firstly present a hypothesis based on the principle of planar array theory, and then verify the RCS reduction characteristics using linear polarization conversion coding MSs by simulations and experiments. The simulated results show that in the frequency range of 6⁻14 GHz, the linear polarization conversion ratio reaches a maximum value of 90%, which is in good agreement with the theoretical predictions. For normal incident x - and y -polarized waves, RCS reduction of designed coding MSs 01/01 and 01/10 is essentially more than 10 dB in the above-mentioned frequency range. We prepare and measure the 01/10 coding MS sample, and find that the experimental results in terms of reflectance and RCS reduction are in good agreement with the simulated ones under normal incidence. In addition, under oblique incidence, RCS reduction is suppressed as the angle of incidence increases, but still exhibits RCS reduction effects in a certain frequency range. The designed MS is expected to have valuable potential in applications for stealth field technology.

Computationally Guided Design of Polymer Electrolytes for Battery Applications

NASA Astrophysics Data System (ADS)

Wang, Zhen-Gang; Webb, Michael; Savoie, Brett; Miller, Thomas

We develop an efficient computational framework for guiding the design of polymer electrolytes for Li battery applications. Short-times molecular dynamics (MD) simulations are employed to identify key structural and dynamic features in the solvation and motion of Li ions, such as the structure of the solvation shells, the spatial distribution of solvation sites, and the polymer segmental mobility. Comparative studies on six polyester-based polymers and polyethylene oxide (PEO) yield good agreement with experimental data on the ion conductivities, and reveal significant differences in the ion diffusion mechanism between PEO and the polyesters. The molecular insights from the MD simulations are used to build a chemically specific coarse-grained model in the spirit of the dynamic bond percolation model of Druger, Ratner and Nitzan. We apply this coarse-grained model to characterize Li ion diffusion in several existing and yet-to-be synthesized polyethers that differ by oxygen content and backbone stiffness. Good agreement is obtained between the predictions of the coarse-grained model and long-timescale atomistic MD simulations, thus providing validation of the model. Our study predicts higher Li ion diffusivity in poly(trimethylene oxide-alt-ethylene oxide) than in PEO. These results demonstrate the potential of this computational framework for rapid screening of new polymer electrolytes based on ion diffusivity.

A three-dimensional dual potential procedure with applications to wind tunnel inlets and interacting boundary layers

NASA Technical Reports Server (NTRS)

Rao, K. V.; Pletcher, R. H.; Steger, J. L.; Vandalsem, W. R.

1987-01-01

A dual potential decomposition of the velocity field into a scalar and a vector potential function is extended to three dimensions and used in the finite-difference simulation of steady three-dimensional inviscid rotational flows and viscous flow. The finite-difference procedure was used to simulate the flow through the 80 by 120 ft wind tunnel at NASA Ames Research Center. Rotational flow produced by the stagnation pressure drop across vanes and screens which are located at the entrance of the inlet is modeled using actuator disk theory. Results are presented for two different inlet vane and screen configurations. The numerical predictions are in good agreement with experimental data. The dual potential procedure was also applied to calculate the viscous flow along two and three dimensional troughs. Viscous effects are simulated by injecting vorticity which is computed from a boundary layer algorithm. For attached flow over a three dimensional trough, the present calculations are in good agreement with other numerical predictions. For separated flow, it is shown from a two dimensional analysis that the boundary layer approximation provides an accurate measure of the vorticity in regions close to the wall; whereas further away from the wall, caution has to be exercised in using the boundary-layer equations to supply vorticity to the dual potential formulation.

Computer simulation of the linear and nonlinear optical susceptibilities of p-nitroaniline in cyclohexane, 1,4-dioxane, and tetrahydrofuran in quadrupolar approximation. II. Local field effects and optical susceptibilitities.

PubMed

Reis, H; Papadopoulos, M G; Grzybowski, A

2006-09-21

This is the second part of a study to elucidate the local field effects on the nonlinear optical properties of p-nitroaniline (pNA) in three solvents of different multipolar character, that is, cyclohexane (CH), 1,4-dioxane (DI), and tetrahydrofuran (THF), employing a discrete description of the solutions. By the use of liquid structure information from molecular dynamics simulations and molecular properties computed by high-level ab initio methods, the local field and local field gradients on p-nitroaniline and the solvent molecules are computed in quadrupolar approximation. To validate the simulations and the induction model, static and dynamic (non)linear properties of the pure solvents are also computed. With the exception of the static dielectric constant of pure THF, a good agreement between computed and experimental refractive indices, dielectric constants, and third harmonic generation signals is obtained for the solvents. For the solutions, it is found that multipole moments up to two orders higher than quadrupole have a negligible influence on the local fields on pNA, if a simple distribution model is employed for the electric properties of pNA. Quadrupole effects are found to be nonnegligible in all three solvents but are especially pronounced in the 1,4-dioxane solvent, in which the local fields are similar to those in THF, although the dielectric constant of DI is 2.2 and that of the simulated THF is 5.4. The electric-field-induced second harmonic generation (EFISH) signal and the hyper-Rayleigh scattering signal of pNA in the solutions computed with the local field are in good to fair agreement with available experimental results. This confirms the effect of the "dioxane anomaly" also on nonlinear optical properties. Predictions based on an ellipsoidal Onsager model as applied by experimentalists are in very good agreement with the discrete model predictions. This is in contrast to a recent discrete reaction field calculation of pNA in 1,4-dioxane, which found that the predicted first hyperpolarizability of pNA deviated strongly from the predictions obtained using Onsager-Lorentz local field factors.

Microscopic approaches to liquid nitromethane detonation properties.

PubMed

Hervouët, Anaïs; Desbiens, Nicolas; Bourasseau, Emeric; Maillet, Jean-Bernard

2008-04-24

In this paper, thermodynamic and chemical properties of nitromethane are investigated using microscopic simulations. The Hugoniot curve of the inert explosive is computed using Monte Carlo simulations with a modified version of the adaptative Erpenbeck equation of state and a recently developed intermolecular potential. Molecular dynamic simulations of nitromethane decomposition have been performed using a reactive potential, allowing the calculation of kinetic rate constants and activation energies. Finally, the Crussard curve of detonation products as well as thermodynamic properties at the Chapman-Jouguet (CJ) point are computed using reactive ensemble Monte Carlo simulations. Results are in good agreement with both thermochemical calculations and experimental measurements.

[Dosimetric evaluation of eye lense shieldings in computed tomography examination--measurements and Monte Carlo simulations].

PubMed

Wulff, Jorg; Keil, Boris; Auvanis, Diyala; Heverhagen, Johannes T; Klose, Klaus Jochen; Zink, Klemens

2008-01-01

The present study aims at the investigation of eye lens shielding of different composition for the use in computed tomography examinations. Measurements with thermo-luminescent dosimeters and a simple cylindrical waterfilled phantom were performed as well as Monte Carlo simulations with an equivalent geometry. Besides conventional shielding made of Bismuth coated latex, a new shielding with a mixture of metallic components was analyzed. This new material leads to an increased dose reduction compared to the Bismuth shielding. Measured and Monte Carlo simulated dose reductions are in good agreement and amount to 34% for the Bismuth shielding and 46% for the new material. For simulations the EGSnrc code system was used and a new application CTDOSPP was developed for the simulation of the computed tomography examination. The investigations show that a satisfying agreement between simulation and measurement with the chosen geometries of this study could only be achieved, when transport of secondary electrons was accounted for in the simulation. The amount of scattered radiation due to the protector by fluorescent photons was analyzed and is larger for the new material due to the smaller atomic number of the metallic components.

3-D velocity structure model for long-period ground motion simulation of the hypothetical Nankai Earthquake

NASA Astrophysics Data System (ADS)

Kagawa, T.; Petukhin, A.; Koketsu, K.; Miyake, H.; Murotani, S.; Tsurugi, M.

2010-12-01

Three dimensional velocity structure model of southwest Japan is provided to simulate long-period ground motions due to the hypothetical subduction earthquakes. The model is constructed from numerous physical explorations conducted in land and offshore areas and observational study of natural earthquakes. Any available information is involved to explain crustal structure and sedimentary structure. Figure 1 shows an example of cross section with P wave velocities. The model has been revised through numbers of simulations of small to middle earthquakes as to have good agreement with observed arrival times, amplitudes, and also waveforms including surface waves. Figure 2 shows a comparison between Observed (dash line) and simulated (solid line) waveforms. Low velocity layers have added on seismological basement to reproduce observed records. The thickness of the layer has been adjusted through iterative analysis. The final result is found to have good agreement with the results from other physical explorations; e.g. gravity anomaly. We are planning to make long-period (about 2 to 10 sec or longer) simulations of ground motion due to the hypothetical Nankai Earthquake with the 3-D velocity structure model. As the first step, we will simulate the observed ground motions of the latest event occurred in 1946 to check the source model and newly developed velocity structure model. This project is partly supported by Integrated Research Project for Long-Period Ground Motion Hazard Maps by Ministry of Education, Culture, Sports, Science and Technology (MEXT). The ground motion data used in this study were provided by National Research Institute for Earth Science and Disaster Prevention Disaster (NIED). Figure 1 An example of cross section with P wave velocities Figure 2 Observed (dash line) and simulated (solid line) waveforms due to a small earthquake

Three dimensional nonlinear simulations of edge localized modes on the EAST tokamak using BOUT++ code

NASA Astrophysics Data System (ADS)

Liu, Z. X.; Xu, X. Q.; Gao, X.; Xia, T. Y.; Joseph, I.; Meyer, W. H.; Liu, S. C.; Xu, G. S.; Shao, L. M.; Ding, S. Y.; Li, G. Q.; Li, J. G.

2014-09-01

Experimental measurements of edge localized modes (ELMs) observed on the EAST experiment are compared to linear and nonlinear theoretical simulations of peeling-ballooning modes using the BOUT++ code. Simulations predict that the dominant toroidal mode number of the ELM instability becomes larger for lower current, which is consistent with the mode structure captured with visible light using an optical CCD camera. The poloidal mode number of the simulated pressure perturbation shows good agreement with the filamentary structure observed by the camera. The nonlinear simulation is also consistent with the experimentally measured energy loss during an ELM crash and with the radial speed of ELM effluxes measured using a gas puffing imaging diagnostic.

Modelling irradiation-induced softening in BCC iron by crystal plasticity approach

NASA Astrophysics Data System (ADS)

Xiao, Xiazi; Terentyev, Dmitry; Yu, Long; Song, Dingkun; Bakaev, A.; Duan, Huiling

2015-11-01

Crystal plasticity model (CPM) for BCC iron to account for radiation-induced strain softening is proposed. CPM is based on the plastically-driven and thermally-activated removal of dislocation loops. Atomistic simulations are applied to parameterize dislocation-defect interactions. Combining experimental microstructures, defect-hardening/absorption rules from atomistic simulations, and CPM fitted to properties of non-irradiated iron, the model achieves a good agreement with experimental data regarding radiation-induced strain softening and flow stress increase under neutron irradiation.

∆ E /∆ E Measurements of Energetic Ions Using CVD Diamond Detectors

DOE PAGES

Alghamdi, Ahmed; Heilbronn, Lawrence; Castellanos, Luis A.; ...

2018-06-20

Experimental and computational results of a Δ E /Δ E diamond detection system are presented. The Δ E /Δ E detection system was evaluated using energetic proton and iron beams striking thick polyethylene targets at the NASA Space Radiation Laboratory (NSRL) at Brookhaven National Laboratory (BNL). The measured data for diamond sensor A show good agreement with the Geant4 simulation. In addition, simulations have demonstrated the ability to identify hydrogen isotopes using a diamond detection system.

∆ E /∆ E Measurements of Energetic Ions Using CVD Diamond Detectors

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

Alghamdi, Ahmed; Heilbronn, Lawrence; Castellanos, Luis A.

Experimental and computational results of a Δ E /Δ E diamond detection system are presented. The Δ E /Δ E detection system was evaluated using energetic proton and iron beams striking thick polyethylene targets at the NASA Space Radiation Laboratory (NSRL) at Brookhaven National Laboratory (BNL). The measured data for diamond sensor A show good agreement with the Geant4 simulation. In addition, simulations have demonstrated the ability to identify hydrogen isotopes using a diamond detection system.

Orientation influence on grain size-effects in ultrafine-grained magnesium

DOE PAGES

Fan, Haidong; Aubry, Sylvie; Arsenlis, A.; ...

2014-11-08

The mechanical behavior of ultrafine-grained magnesium was studied by discrete dislocation dynamics (DDD) simulations. Our results show basal slip yields a strong size effect, while prismatic and pyramidal slips produce a weak one. We developed a new size-strength model that considers dislocation transmission across grain boundaries. Good agreement between this model, current DDD simulations and previous experiments is observed. These results reveal that the grain size effect depends on 3 factors: Peierls stress, dislocation source strength and grain boundary strength.

Improvement on a simplified model for protein folding simulation.

PubMed

Zhang, Ming; Chen, Changjun; He, Yi; Xiao, Yi

2005-11-01

Improvements were made on a simplified protein model--the Ramachandran model-to achieve better computer simulation of protein folding. To check the validity of such improvements, we chose the ultrafast folding protein Engrailed Homeodomain as an example and explored several aspects of its folding. The engrailed homeodomain is a mainly alpha-helical protein of 61 residues from Drosophila melanogaster. We found that the simplified model of Engrailed Homeodomain can fold into a global minimum state with a tertiary structure in good agreement with its native structure.

Terahertz spectral characteristics of two kinds of important functional oligosaccharides

NASA Astrophysics Data System (ADS)

Li, Ge; Liu, Wei; Wang, Wenai

2018-01-01

The absorption spectra of two kinds of important functional oligosaccharides were firstly acquired based on Fourier transform infrared spectroscopy in the range of 0.15-10THz. The simulation results of their infrared spectra were given based on Gaussian software, which were in good agreement with the experiment results. The rotation spectra and some perssad vibration spectra of these molecules were analyzed, and their absorption peaks were exactly identified. The components information was obtained by comparing the simulation results of different molecules.

The control of flexible structure vibrations using a cantilevered adaptive truss

NASA Technical Reports Server (NTRS)

Wynn, Robert H., Jr.; Robertshaw, Harry H.

1991-01-01

Analytical and experimental procedures and design tools are presented for the control of flexible structure vibrations using a cantilevered adaptive truss. Simulated and experimental data are examined for three types of structures: a slender beam, a single curved beam, and two curved beams. The adaptive truss is shown to produce a 6,000-percent increase in damping, demonstrating its potential in vibration control. Good agreement is obtained between the simulated and experimental data, thus validating the modeling methods.

EFFECTS OF LASER RADIATION ON MATTER: Simulation of photon acceleration upon irradiation of a mylar target by femtosecond laser pulses

NASA Astrophysics Data System (ADS)

Andreev, Stepan N.; Rukhadze, Anri A.; Tarakanov, V. P.; Yakutov, B. P.

2010-01-01

Acceleration of protons is simulated by the particle-in-cell (PIC) method upon irradiation of mylar targets of different thicknesses by femtosecond plane-polarised pulsed laser radiation and at different angles of radiation incidence on the target. The comparison of the results of calculations with the experimental data obtained in recent experiments shows their good agreement. The optimal angle of incidence (458) at which the proton energy achieves its absolute maximum is obtained.

Simulation and modeling of the temporal performance of path-based restoration schemes in planar mesh networks

NASA Astrophysics Data System (ADS)

Bhardwaj, Manish; McCaughan, Leon; Olkhovets, Anatoli; Korotky, Steven K.

2006-12-01

We formulate an analytic framework for the restoration performance of path-based restoration schemes in planar mesh networks. We analyze various switch architectures and signaling schemes and model their total restoration interval. We also evaluate the network global expectation value of the time to restore a demand as a function of network parameters. We analyze a wide range of nominally capacity-optimal planar mesh networks and find our analytic model to be in good agreement with numerical simulation data.

Application of the Shell/3D Modeling Technique for the Analysis of Skin-Stiffener Debond Specimens

NASA Technical Reports Server (NTRS)

Krueger, Ronald; O'Brien, T. Kevin; Minguet, Pierre J.

2002-01-01

The application of a shell/3D modeling technique for the simulation of skin/stringer debond in a specimen subjected to three-point bending is demonstrated. The global structure was modeled with shell elements. A local three-dimensional model, extending to about three specimen thicknesses on either side of the delamination front was used to capture the details of the damaged section. Computed total strain energy release rates and mixed-mode ratios obtained from shell/13D simulations were in good agreement with results obtained from full solid models. The good correlations of the results demonstrated the effectiveness of the shell/3D modeling technique for the investigation of skin/stiffener separation due to delamination in the adherents.

Evaporative cooling of microscopic water droplets in vacuo: Molecular dynamics simulations and kinetic gas theory

DOE PAGES

Schlesinger, Daniel; Sellberg, Jonas A.; Nilsson, Anders; ...

2016-03-22

In the present study, we investigate the process of evaporative cooling of nanometer-sized droplets in vacuum using molecular dynamics simulations with the TIP4P/2005 water model. The results are compared to the temperature evolution calculated from the Knudsen theory of evaporation which is derived from kinetic gas theory. The calculated and simulation results are found to be in very good agreement for an evaporation coefficient equal to unity. Lastly, our results are of interest to experiments utilizing droplet dispensers as well as to cloud micro-physics.

Hard-sphere-like dynamics in highly concentrated alpha-crystallin suspensions

DOE PAGES

Vodnala, Preeti; Karunaratne, Nuwan; Lurio, Laurence; ...

2018-02-02

The dynamics of concentrated suspensions of the eye-lens protein alpha crystallin have been measured using x-ray photon correlation spectroscopy. Measurements were made at wave vectors corresponding to the first peak in the hard-sphere structure factor and volume fractions close to the critical volume fraction for the glass transition. Langevin dynamics simulations were also performed in parallel to the experiments. The intermediate scattering function f(q,τ) could be fit using a stretched exponential decay for both experiments and numerical simulations. The measured relaxation times show good agreement with simulations for polydisperse hard-sphere colloids.

Hard-sphere-like dynamics in highly concentrated alpha-crystallin suspensions

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

Vodnala, Preeti; Karunaratne, Nuwan; Lurio, Laurence

The dynamics of concentrated suspensions of the eye-lens protein alpha crystallin have been measured using x-ray photon correlation spectroscopy. Measurements were made at wave vectors corresponding to the first peak in the hard-sphere structure factor and volume fractions close to the critical volume fraction for the glass transition. Langevin dynamics simulations were also performed in parallel to the experiments. The intermediate scattering function f(q,τ) could be fit using a stretched exponential decay for both experiments and numerical simulations. The measured relaxation times show good agreement with simulations for polydisperse hard-sphere colloids.

Comparing CTH Simulations and Experiments on Explosively Loaded Rings

NASA Astrophysics Data System (ADS)

Braithwaite, C. H.; Aydelotte, B.; Thadhani, N. N.; Williamson, D. M.

2011-06-01

A series of experiments were conducted on explosively loaded rings for the purpose of studying fragmentation. In addition to the collection of fragments for analysis, the radial velocity of the expanding ring was measured with PDV and the arrangement was imaged using a high speed camera. Both the ring material and the material used as the explosive container were altered and the results compared with simulations performed in CTH. Good agreement was found between the simulations and the experiments. The maximum radial velocity attained was approximately 450 m/s, which was achieved through loading with a 5g PETN based charge.

The Eighth Industrial Fluids Properties Simulation Challenge

PubMed Central

Schultz, Nathan E.; Ahmad, Riaz; Brennan, John K.; Frankel, Kevin A.; Moore, Jonathan D.; Moore, Joshua D.; Mountain, Raymond D.; Ross, Richard B.; Thommes, Matthias; Shen, Vincent K.; Siderius, Daniel W.; Smith, Kenneth D.

2016-01-01

The goal of the eighth industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in activated carbon materials. In particular, the eighth challenge focused on the adsorption of perfluorohexane in the activated carbon BAM-109. Entrants were challenged to predict the adsorption in the carbon at 273 K and relative pressures of 0.1, 0.3, and 0.6. The predictions were judged by comparison to a benchmark set of experimentally determined values. Overall good agreement and consistency were found between the predictions of most entrants. PMID:27840542

Wealth distribution on complex networks

NASA Astrophysics Data System (ADS)

Ichinomiya, Takashi

2012-12-01

We study the wealth distribution of the Bouchaud-Mézard model on complex networks. It is known from numerical simulations that this distribution depends on the topology of the network; however, no one has succeeded in explaining it. Using “adiabatic” and “independent” assumptions along with the central-limit theorem, we derive equations that determine the probability distribution function. The results are compared to those of simulations for various networks. We find good agreement between our theory and the simulations, except for the case of Watts-Strogatz networks with a low rewiring rate due to the breakdown of independent assumption.

The application of the thermodynamic perturbation theory to study the hydrophobic hydration.

PubMed

Mohoric, Tomaz; Urbic, Tomaz; Hribar-Lee, Barbara

2013-07-14

The thermodynamic perturbation theory was tested against newly obtained Monte Carlo computer simulations to describe the major features of the hydrophobic effect in a simple 3D-Mercedes-Benz water model: the temperature and hydrophobe size dependence on entropy, enthalpy, and free energy of transfer of a simple hydrophobic solute into water. An excellent agreement was obtained between the theoretical and simulation results. Further, the thermodynamic perturbation theory qualitatively correctly (with respect to the experimental data) describes the solvation thermodynamics under conditions where the simulation results are difficult to obtain with good enough accuracy, e.g., at high pressures.

Hard-sphere-like dynamics in highly concentrated alpha-crystallin suspensions

NASA Astrophysics Data System (ADS)

Vodnala, Preeti; Karunaratne, Nuwan; Lurio, Laurence; Thurston, George M.; Vega, Michael; Gaillard, Elizabeth; Narayanan, Suresh; Sandy, Alec; Zhang, Qingteng; Dufresne, Eric M.; Foffi, Giuseppe; Grybos, Pawel; Kmon, Piotr; Maj, Piotr; Szczygiel, Robert

2018-02-01

The dynamics of concentrated suspensions of the eye-lens protein alpha crystallin have been measured using x-ray photon correlation spectroscopy. Measurements were made at wave vectors corresponding to the first peak in the hard-sphere structure factor and volume fractions close to the critical volume fraction for the glass transition. Langevin dynamics simulations were also performed in parallel to the experiments. The intermediate scattering function f (q ,τ ) could be fit using a stretched exponential decay for both experiments and numerical simulations. The measured relaxation times show good agreement with simulations for polydisperse hard-sphere colloids.

Numerical study of magnetic nanofluids flow in the round channel located in the constant magnetic field

NASA Astrophysics Data System (ADS)

Pryazhnikov, Maxim; Guzei, Dmitriy; Minakov, Andrey; Rodionova, Tatyana

2017-10-01

In this paper, the study of ferromagnetic nanoparticles behaviour in the constant magnetic field is carried out. For numerical simulation we have used Euler-Lagrange two-component approach. Using numerical simulation we have studied the growth of deposition of nanoparticles on the channel walls depending on the Reynolds number and the position of the magnet. The flow pattern, the concentration field and the trajectory of nanoparticles as a function of the Reynolds number were obtained. The good qualitative and quantitative agreement between numerical simulation and experiments was shown.

Comparison study of photon attenuation characteristics of Lead-Boron Polyethylene by MCNP code, XCOM and experimental data

NASA Astrophysics Data System (ADS)

Zhang, Lei; Jia, Mingchun; Gong, Junjun; Xia, Wenming

2017-08-01

The linear attenuation coefficient, mass attenuation coefficient and mean free path of various Lead-Boron Polyethylene (PbBPE) samples which can be used as the photon shielding materials in marine reactor have been simulated using the Monte Carlo N-Particle (MCNP)-5 code. The MCNP simulation results are in good agreement with the XCOM values and the reported experimental data for source Cesium-137 and Cobalt-60. Thus, this method based on MCNP can be used to simulate the photon attenuation characteristics of various types of PbBPE materials.

The application of the thermodynamic perturbation theory to study the hydrophobic hydration

NASA Astrophysics Data System (ADS)

Mohorič, Tomaž; Urbic, Tomaz; Hribar-Lee, Barbara

2013-07-01

The thermodynamic perturbation theory was tested against newly obtained Monte Carlo computer simulations to describe the major features of the hydrophobic effect in a simple 3D-Mercedes-Benz water model: the temperature and hydrophobe size dependence on entropy, enthalpy, and free energy of transfer of a simple hydrophobic solute into water. An excellent agreement was obtained between the theoretical and simulation results. Further, the thermodynamic perturbation theory qualitatively correctly (with respect to the experimental data) describes the solvation thermodynamics under conditions where the simulation results are difficult to obtain with good enough accuracy, e.g., at high pressures.

Gryphon: A Hybrid Agent-Based Modeling and Simulation Platform for Infectious Diseases

NASA Astrophysics Data System (ADS)

Yu, Bin; Wang, Jijun; McGowan, Michael; Vaidyanathan, Ganesh; Younger, Kristofer

In this paper we present Gryphon, a hybrid agent-based stochastic modeling and simulation platform developed for characterizing the geographic spread of infectious diseases and the effects of interventions. We study both local and non-local transmission dynamics of stochastic simulations based on the published parameters and data for SARS. The results suggest that the expected numbers of infections and the timeline of control strategies predicted by our stochastic model are in reasonably good agreement with previous studies. These preliminary results indicate that Gryphon is able to characterize other future infectious diseases and identify endangered regions in advance.

Comparison of Analysis, Simulation, and Measurement of Wire-to-Wire Crosstalk. Part 2

NASA Technical Reports Server (NTRS)

Bradley, Arthur T.; Yavoich, Brian James; Hodson, Shane M.; Godley, Franklin

2010-01-01

In this investigation, we compare crosstalk analysis, simulation, and measurement results for electrically short configurations. Methods include hand calculations, PSPICE simulations, Microstripes transient field solver, and empirical measurement. In total, four representative physical configurations are examined, including a single wire over a ground plane, a twisted pair over a ground plane, generator plus receptor wires inside a cylindrical conduit, and a single receptor wire inside a cylindrical conduit. Part 1 addresses the first two cases, and Part 2 addresses the final two. Agreement between the analysis methods and test data is shown to be very good.

CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Analysis and finite element simulation of electromagnetic heating in the nitride MOCVD reactor

NASA Astrophysics Data System (ADS)

Li, Zhi-Ming; Hao, Yue; Zhang, Jin-Cheng; Xu, Sheng-Rui; Ni, Jin-Yu; Zhou, Xiao-Wei

2009-11-01

Electromagnetic field distribution in the vertical metal organic chemical vapour deposition (MOCVD) reactor is simulated by using the finite element method (FEM). The effects of alternating current frequency, intensity, coil turn number and the distance between the coil turns on the distribution of the Joule heat are analysed separately, and their relations to the value of Joule heat are also investigated. The temperature distribution on the susceptor is also obtained. It is observed that the results of the simulation are in good agreement with previous measurements.

Optimization of submerged depth of surface aerators for a carrousel oxidation ditch based on large eddy simulation with Smagorinsky model.

PubMed

Wei, Wenli; Bai, Yu; Liu, Yuling

2016-01-01

This paper is concerned with the simulation and experimental study of hydraulic characteristics in a pilot Carrousel oxidation ditch for the optimization of submerged depth ratio of surface aerators. The simulation was based on the large eddy simulation with the Smagorinsky model, and the velocity was monitored in the ditches with an acoustic Doppler velocimeter method. Comparisons of the simulated velocities and experimental ones show a good agreement, which validates that the accuracy of this simulation is good. The best submerged depth ratio of 2/3 for surface aerators was obtained according to the analysis of the flow field structure, the ratio of gas and liquid in the bottom layer of a ditch, the average velocity of mixture and the flow region with a velocity easily causing sludge deposition under the four operation conditions with submerged depth ratios of 1/3, 1/2, 2/3 and 3/4 for surface aerators. The research result can provide a reference for the design of Carrousel oxidation ditches.

RNA and Its Ionic Cloud: Solution Scattering Experiments and Atomically Detailed Simulations

PubMed Central

Kirmizialtin, Serdal; Pabit, Suzette A.; Meisburger, Steve P.; Pollack, Lois; Elber, Ron

2012-01-01

RNA molecules play critical roles in many cellular processes. Traditionally viewed as genetic messengers, RNA molecules were recently discovered to have diverse functions related to gene regulation and expression. RNA also has great potential as a therapeutic and a tool for further investigation of gene regulation. Metal ions are an integral part of RNA structure and should be considered in any experimental or theoretical study of RNA. Here, we report a multidisciplinary approach that combines anomalous small-angle x-ray scattering and molecular-dynamics (MD) simulations with explicit solvent and ions around RNA. From experiment and simulation results, we find excellent agreement in the number and distribution of excess monovalent and divalent ions around a short RNA duplex. Although similar agreement can be obtained from a continuum description of the solvent and mobile ions (by solving the Poisson-Boltzmann equation and accounting for finite ion size), the use of MD is easily extended to flexible RNA systems with thermal fluctuations. Therefore, we also model a short RNA pseudoknot and find good agreement between the MD results and the experimentally derived solution structures. Surprisingly, both deviate from crystal structure predictions. These favorable comparisons of experiment and simulations encourage work on RNA in all-atom dynamic models. PMID:22385853

Trace Gases and Aerosols Simulated Over the Indian Domain: Evaluation of the Model Wrf-Chem

NASA Astrophysics Data System (ADS)

Michael, M.; Yadav, A.; Tripathi, S. N.; Venkataraman, C.; Kanawade, V. P.

2012-12-01

As the anthropogenic emissions from the Asian countries contribute substantially to the global aerosol loading, the study of the distribution of trace gases and aerosols over this region has received increasing attention in recent years. In the present work, the aerosol properties over the Indian domain during the pre-monsoon season has been addressed. The "online" meteorological and chemical transport Weather Research and Forecasting-Chemistry (WRF-Chem) model has been implemented over Indian subcontinent for three consecutive summers in 2008, 2009 and 2010.The initial and boundary conditions are obtained from NCAR reanalysis data. The global emission inventories (REanalysis of the TROpospheric chemical composition (RETRO) and Emissions Database for Global Atmospheric Research (EDGAR)) have been used and are projected for the period of study using the method provided in Ohara et al. (2007). The emission rates of sulfur dioxide, black carbon, organic carbon and PM2.5 available in the global inventory are replaced with the high resolution emission inventory developed over India for the present study. The model simulates meteorological parameters, trace gases and particulate matter. Simulated mixing ratios of trace gases (Ozone, carbon monoxide, nitrogen oxides, and SO2) are compared with ground based as well as satellite observations over India with specific focus on Indo-Gangetic Plain. Simulated aerosol optical depth are in good agreement with those observed by Aerosol Robotic Network (AERONET). The vertical profiles of extinction coefficient have been compared with the Micro Pulse Lidar Network (MPLnet) data. The simulated mass concentration of BC shows very good agreement with those observed at a few ground stations. The vertical profiles of BC have also been compared with aircraft observations carried out during summer of 2008 and 2009, resulting in good agreement. This study shows that WRF-Chem model captures many important features of the observations and therefore can be used for understanding and forecasting regional weather patterns over Indian subcontinent. Acknowledgements: The author MM was supported by the DST-Fast Track fellowship. References: Ohara, T., H. Akimoto, J. Kurokawa, N. Horii, K. Yamaji, X. Yan, and T. Hayasaka, An Asian emission inventory of anthropogenic emission sources for the period 1980-2020, Atmos. Chem. Phys., 7, 4419, doi:10.5194/acp744192007, 2007.

Comparison between simulations and lab results on the ASSIST test-bench

NASA Astrophysics Data System (ADS)

Le Louarn, Miska; Madec, Pierre-Yves; Kolb, Johann; Paufique, Jerome; Oberti, Sylvain; La Penna, Paolo; Arsenault, Robin

2016-07-01

We present the latest comparison results between laboratory tests carried out on the ASSIST test bench and Octopus end-to end simulations. We simulated, as closely to the lab conditions as possible, the different AOF modes (Maintenance and commissioning mode (SCAO), GRAAL (GLAO in the near IR), Galacsi Wide Field mode (GLAO in the visible) and Galacsi narrow field mode (LTAO in the visible)). We then compared the simulation results to the ones obtained on the lab bench. Several aspects were investigated, like number of corrected modes, turbulence wind speeds, LGS photon flux etc. The agreement between simulations and lab is remarkably good for all investigated parameters, giving great confidence in both simulation tool and performance of the AO system in the lab.

Ion velocity distribution functions in argon and helium discharges: detailed comparison of numerical simulation results and experimental data

NASA Astrophysics Data System (ADS)

Wang, Huihui; Sukhomlinov, Vladimir S.; Kaganovich, Igor D.; Mustafaev, Alexander S.

2017-02-01

Using the Monte Carlo collision method, we have performed simulations of ion velocity distribution functions (IVDF) taking into account both elastic collisions and charge exchange collisions of ions with atoms in uniform electric fields for argon and helium background gases. The simulation results are verified by comparison with the experiment data of the ion mobilities and the ion transverse diffusion coefficients in argon and helium. The recently published experimental data for the first seven coefficients of the Legendre polynomial expansion of the ion energy and angular distribution functions are used to validate simulation results for IVDF. Good agreement between measured and simulated IVDFs shows that the developed simulation model can be used for accurate calculations of IVDFs.

CFD simulation of liquid-liquid dispersions in a stirred tank bioreactor

NASA Astrophysics Data System (ADS)

Gelves, R.

2013-10-01

In this paper simulations were developed in order to allow the examinations of drop sizes in liquid-liquid dispersions (oil-water) in a stirred tank bioreactor using CFD simulations (Computational Fluid Dynamics). The effects of turbulence, rotating flow, drop breakage were simulated by using the k-e, MRF (Multiple Reference Frame) and PBM (Population Balance Model), respectively. The numerical results from different operational conditions are compared with experimental data obtained from an endoscope technique and good agreement is achieved. Motivated by these simulated and experimental results CFD simulations are qualified as a very promising tool for predicting hydrodynamics and drop sizes especially useful for liquid-liquid applications which are characterized by the challenging problem of emulsion stability due to undesired drop sizes.

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

Bemporad, G.A.; Rubin, H.

The development of internal waves and instabilities of the Kelvin Helmholtz-type may prevent the density gradient maintenance which allows the proper functioning of the Advanced Solar Pond (ASP). The properties and characteristics of internal waves, of constant and growing amplitude, are quantitatively described in this paper. The numerical simulations made in this study are in good agreement with previous theoretical and experimental results.

The APS SASE FEL : modeling and code comparison.

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

Biedron, S. G.

A self-amplified spontaneous emission (SASE) free-electron laser (FEL) is under construction at the Advanced Photon Source (APS). Five FEL simulation codes were used in the design phase: GENESIS, GINGER, MEDUSA, RON, and TDA3D. Initial comparisons between each of these independent formulations show good agreement for the parameters of the APS SASE FEL.

Development of New Transferable Coarse-Grained Models of Hydrocarbons.

PubMed

An, Yaxin; Bejagam, Karteek K; Deshmukh, Sanket A

2018-06-21

We have utilized an approach that integrates molecular dynamics (MD) simulations with particle swarm optimization (PSO) to accelerate the development of coarse-grained (CG) models of hydrocarbons. Specifically, we have developed new transferable CG beads, which can be used to model the hydrocarbons (C5 to C17) and reproduce their experimental properties with good accuracy. Firstly, the PSO method was used to develop the CG beads of the decane model represented with 2:1 (2-2-2-2-2) mapping scheme. This was followed by the development of the nonane model described with hybrid 2-2-3-2, and 3:1 (3-3-3) mapping schemes. The force-field (FF) parameters for these three CG models were optimized to reproduce four experimentally observed properties including density, enthalpy of vaporization, surface tension, and self-diffusion coefficient at 300 K. The CG MD simulations conducted with these new CG models of decane and nonane, at different timesteps, for various system sizes, and at a range of different temperatures, were able to predict their density, enthalpy of vaporization, surface tension, self-diffusion coefficient, expansibility, and isothermal compressibility with a good accuracy. Moreover, comparison of structural features obtained from the CG MD simulations and the CG beads of mapped all-atom (AA) trajectories of decane and nonane showed very good agreement. To test the chemical transferability of these models, we have constructed the models for hydrocarbons ranging from pentane to heptadecane, by using different combination of the CG beads of decane and nonane. The properties of pentane to heptadecane predicted by these new CG models showed an excellent agreement with the experimental data.

Development of Viscoelastic Multi-Body Simulation and Impact Response Analysis of a Ballasted Railway Track under Cyclic Loading

PubMed Central

Nishiura, Daisuke; Sakaguchi, Hide; Aikawa, Akira

2017-01-01

Simulation of a large number of deformable bodies is often difficult because complex high-level modeling is required to address both multi-body contact and viscoelastic deformation. This necessitates the combined use of a discrete element method (DEM) and a finite element method (FEM). In this study, a quadruple discrete element method (QDEM) was developed for dynamic analysis of viscoelastic materials using a simpler algorithm compared to the standard FEM. QDEM easily incorporates the contact algorithm used in DEM. As the first step toward multi-body simulation, the fundamental performance of QDEM was investigated for viscoelastic analysis. The amplitude and frequency of cantilever elastic vibration were nearly equal to those obtained by the standard FEM. A comparison of creep recovery tests with an analytical solution showed good agreement between them. In addition, good correlation between the attenuation degree and the real physical viscosity was confirmed for viscoelastic vibration analysis. Therefore, the high accuracy of QDEM in the fundamental analysis of infinitesimal viscoelastic deformations was verified. Finally, the impact response of a ballast and sleeper under cyclic loading on a railway track was analyzed using QDEM as an application of deformable multi-body dynamics. The results showed that the vibration of the ballasted track was qualitatively in good agreement with the actual measurements. Moreover, the ballast layer with high friction reduced the ballasted track deterioration. This study suggests that QDEM, as an alternative to DEM and FEM, can provide deeper insights into the contact dynamics of a large number of deformable bodies. PMID:28772974

Development of Viscoelastic Multi-Body Simulation and Impact Response Analysis of a Ballasted Railway Track under Cyclic Loading.

PubMed

Nishiura, Daisuke; Sakaguchi, Hide; Aikawa, Akira

2017-06-03

Simulation of a large number of deformable bodies is often difficult because complex high-level modeling is required to address both multi-body contact and viscoelastic deformation. This necessitates the combined use of a discrete element method (DEM) and a finite element method (FEM). In this study, a quadruple discrete element method (QDEM) was developed for dynamic analysis of viscoelastic materials using a simpler algorithm compared to the standard FEM. QDEM easily incorporates the contact algorithm used in DEM. As the first step toward multi-body simulation, the fundamental performance of QDEM was investigated for viscoelastic analysis. The amplitude and frequency of cantilever elastic vibration were nearly equal to those obtained by the standard FEM. A comparison of creep recovery tests with an analytical solution showed good agreement between them. In addition, good correlation between the attenuation degree and the real physical viscosity was confirmed for viscoelastic vibration analysis. Therefore, the high accuracy of QDEM in the fundamental analysis of infinitesimal viscoelastic deformations was verified. Finally, the impact response of a ballast and sleeper under cyclic loading on a railway track was analyzed using QDEM as an application of deformable multi-body dynamics. The results showed that the vibration of the ballasted track was qualitatively in good agreement with the actual measurements. Moreover, the ballast layer with high friction reduced the ballasted track deterioration. This study suggests that QDEM, as an alternative to DEM and FEM, can provide deeper insights into the contact dynamics of a large number of deformable bodies.

Modeling Macrosegregation in Directionally Solidified Aluminum Alloys under Gravitational and Microgravitational Conditions.

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

Lauer, Mark A.; Poirier, David R.; Erdmann, Robert G.

2014-09-01

This report covers the modeling of seven directionally solidified samples, five under normal gravitational conditions and two in microgravity. A model is presented to predict macrosegregation during the melting phases of samples solidified under microgravitational conditions. The results of this model are compared against two samples processed in microgravity and good agreement is found. A second model is presented that captures thermosolutal convection during directional solidification. Results for this model are compared across several experiments and quantitative comparisons are made between the model and the experimentally obtained radial macrosegregation profiles with good agreement being found. Changes in cross section weremore » present in some samples and micrographs of these are qualitatively compared with the results of the simulations. It is found that macrosegregation patterns can be affected by changing the mold material.« less

Molecular Simulations of Adsorption and Diffusion in Silicalite.

NASA Astrophysics Data System (ADS)

Snurr, Randall Quentin

The adsorption and diffusion of hydrocarbons in the zeolite silicalite have been studied using molecular simulations. The simulations use an atomistic description of zeolite/sorbate interactions and are based on principles of statistical mechanics. Emphasis was placed on developing new simulation techniques to allow complex systems relevant to industrial applications in catalysis and separations processes to be studied. Adsorption isotherms and heats of sorption for methane in silicalite were calculated from grand canonical Monte Carlo (GCMC) simulations and also from molecular dynamics (MD) simulations accompanied by Widom test particle insertions. Good agreement with experimental data from the literature was found. The adsorption thermodynamics of aromatic species in silicalite at low loading was predicted by direct evaluation of the configurational integrals. Good agreement with experiment was obtained for the Henry's constants and the heats of adsorption. Molecules were predicted to be localized in the channel intersections at low loading. At higher loading, conventional GCMC simulations were found to be infeasible. Several variations of the GCMC technique were developed incorporating biased insertion moves. These new techniques are much more efficient than conventional GCMC and allow for the prediction of adsorption isotherms of tightly-fitting aromatic molecules in silicalite. Our simulations when combined with experimental evidence of a phase change in the zeolite structure at intermediate loading provide an explanation of the characteristic steps seen in the experimental isotherms. A hierarchical atomistic/lattice model for studying these systems was also developed. The hierarchical model is more than an order of magnitude more efficient computationally than direct atomistic simulation. Diffusion of benzene in silicalite was studied using transition-state theory (TST). Such an approach overcomes the time-scale limitations of using MD simulations for studying sorbate dynamics. Predicted diffusion coefficients were found to be too low compared to experiment. This was attributed to the assumption of a rigid zeolite structure in the calculations and the use of a harmonic approximation for calculating the TST rate constants. Details of sorbate motion were also investigated.

Verification on spray simulation of a pintle injector for liquid rocket engine

NASA Astrophysics Data System (ADS)

Son, Min; Yu, Kijeong; Radhakrishnan, Kanmaniraja; Shin, Bongchul; Koo, Jaye

2016-02-01

The pintle injector used for a liquid rocket engine is a newly re-attracted injection system famous for its wide throttle ability with high efficiency. The pintle injector has many variations with complex inner structures due to its moving parts. In order to study the rotating flow near the injector tip, which was observed from the cold flow experiment using water and air, a numerical simulation was adopted and a verification of the numerical model was later conducted. For the verification process, three types of experimental data including velocity distributions of gas flows, spray angles and liquid distribution were all compared using simulated results. The numerical simulation was performed using a commercial simulation program with the Eulerian multiphase model and axisymmetric two dimensional grids. The maximum and minimum velocities of gas were within the acceptable range of agreement, however, the spray angles experienced up to 25% error when the momentum ratios were increased. The spray density distributions were quantitatively measured and had good agreement. As a result of this study, it was concluded that the simulation method was properly constructed to study specific flow characteristics of the pintle injector despite having the limitations of two dimensional and coarse grids.

Optical and infrared properties of glancing angle-deposited nanostructured tungsten films

DOE PAGES

Ungaro, Craig; Shah, Ankit; Kravchenko, Ivan; ...

2015-02-06

For this study, nanotextured tungsten thin films were obtained on a stainless steel (SS) substrate using the glancing-angle-deposition (GLAD) method. It was found that the optical absorption and thermal emittance of the SS substrate can be controlled by varying the parameters used during deposition. Finite-difference time-domain (FDTD) simulations were used to predict the optical absorption and infrared (IR) reflectance spectra of the fabricated samples, and good agreement was found between simulated and measured data. FDTD simulations were also used to predict the effect of changes in the height and periodicity of the nanotextures. These simulations show that good control overmore » the absorption can be achieved by altering the height and periodicity of the nanostructure. These nanostructures were shown to be temperature stable up to 500°C with the addition of a protective HfO 2 layer. Finally, applications for this structure are explored, including a promising application for solar thermal energy systems.« less

Numerical simulations of the flow in the HYPULSE expansion tube

NASA Technical Reports Server (NTRS)

Wilson, Gregory J.; Sussman, Myles A.; Bakos, Robert J.

1995-01-01

Axisymmetric numerical simulations with finite-rate chemistry are presented for two operating conditions in the HYPULSE expansion tube. The operating gas for these two cases is nitrogen and the computations are compared to experimental data. One test condition is at a total enthalpy of 15.2 MJ/Kg and a relatively low static pressure of 2 kPa. This case is characterized by a laminar boundary layer and significant chemical nonequilibrium in the acceleration gas. The second test condition is at a total enthalpy of 10.2 MJ/Kg and a static pressure of 38 kPa and is characterized by a turbulent boundary layer. For both cases, the time-varying test gas pressure predicted by the simulations is in good agreement with experimental data. The computations are also found to be in good agreement with Mirels' correlations for shock tube flow. It is shown that the nonuniformity of the test gas observed in the HYPULSE expansion tube is strongly linked to the boundary layer thickness. The turbulent flow investigated has a larger boundary layer and greater test gas nonuniformity. In order to investigate possibilities of improving expansion tube flow quality by reducing the boundary layer thickness, parametric studies showing the effect of density and turbulent transition point on the test conditions are also presented. Although an increase in the expansion tube operating pressure level would reduce the boundary layer thickness, the simulations indicate that the reduction would be less than what is predicted by flat plate boundary layer correlations.

Circuit models and three-dimensional electromagnetic simulations of a 1-MA linear transformer driver stage

NASA Astrophysics Data System (ADS)

Rose, D. V.; Miller, C. L.; Welch, D. R.; Clark, R. E.; Madrid, E. A.; Mostrom, C. B.; Stygar, W. A.; Lechien, K. R.; Mazarakis, M. A.; Langston, W. L.; Porter, J. L.; Woodworth, J. R.

2010-09-01

A 3D fully electromagnetic (EM) model of the principal pulsed-power components of a high-current linear transformer driver (LTD) has been developed. LTD systems are a relatively new modular and compact pulsed-power technology based on high-energy density capacitors and low-inductance switches located within a linear-induction cavity. We model 1-MA, 100-kV, 100-ns rise-time LTD cavities [A. A. Kim , Phys. Rev. ST Accel. Beams 12, 050402 (2009)PRABFM1098-440210.1103/PhysRevSTAB.12.050402] which can be used to drive z-pinch and material dynamics experiments. The model simulates the generation and propagation of electromagnetic power from individual capacitors and triggered gas switches to a radially symmetric output line. Multiple cavities, combined to provide voltage addition, drive a water-filled coaxial transmission line. A 3D fully EM model of a single 1-MA 100-kV LTD cavity driving a simple resistive load is presented and compared to electrical measurements. A new model of the current loss through the ferromagnetic cores is developed for use both in circuit representations of an LTD cavity and in the 3D EM simulations. Good agreement between the measured core current, a simple circuit model, and the 3D simulation model is obtained. A 3D EM model of an idealized ten-cavity LTD accelerator is also developed. The model results demonstrate efficient voltage addition when driving a matched impedance load, in good agreement with an idealized circuit model.

The water hexamer: three-body interactions, structures, energetics, and OH-stretch spectroscopy at finite temperature.

PubMed

Tainter, C J; Skinner, J L

2012-09-14

Using a newly developed and recently parameterized classical empirical simulation model for water that involves explicit three-body interactions, we determine the eleven most stable isomers of the water hexamer. We find that the lowest energy isomer is one of the cage structures, in agreement with far-IR and microwave experiments. The energy ordering for the binding energies is cage > glove > book > bag > chair > boat > chaise, and energies relative to the cage are in good agreement with CCSD(T) calculations. The three-body contributions to the cage, book, and chair are also in reasonable agreement with CCSD(T) results. The energy of each isomer results from a delicate balance involving the number of hydrogen bonds, the strain of these hydrogen bonds, and cooperative and anti-cooperative three-body interactions, whose contribution we can understand simply from the form of the three-body interactions in the simulation model. Oxygen-oxygen distances in the cage and book isomers are in good agreement with microwave experiments. Hydrogen-bond distances depend on both donor and acceptor, which can again be understood from the three-body model. Fully anharmonic OH-stretch spectra are calculated for these low-energy structures, and compared with shifted harmonic results from ab initio and density functional theory calculations. Replica-exchange molecular dynamics simulations were performed from 40 to 194 K, which show that the cage isomer has the lowest free energy from 0 to 70 K, and the book isomer has the lowest free energy from 70 to 194 K. OH-stretch spectra were calculated between 40 and 194 K, and results at 40, 63, and 79 K were compared to recent experiments, leading to re-assignment of the peaks in the experimental spectra. We calculate local OH-stretch cumulative spectral densities for different donor-acceptor types and compare to analogous results for liquid water.

Reflection spectra of etched FBGs under the influence of axial contraction and stress-induced index change.

PubMed

Yang, Hang-Zhou; Lim, Kok-Sing; Qiao, Xue-Guang; Chong, Wu-Yi; Cheong, Yew-Ken; Lim, Weng-Hong; Lim, Wei-Sin; Ahmad, Harith

2013-06-17

We present a new theoretical model for the broadband reflection spectra of etched FBGs which includes the effects of axial contraction and stress-induced index change. The reflection spectra of the etched FBGs with several different taper profiles are simulated based on the proposed model. In our observation, decaying exponential profile produces a broadband reflection spectrum with good uniformity over the range of 1540-1560 nm. An etched FBG with similar taper profile is fabricated and the experimental result shows good agreement with the theoretical model.

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

Selvi, Marco

For all experiments dealing with the rare event searches (neutrino, dark matter, neutrino-less double-beta decay), the reduction of the radioactive background is one of the most important and difficult tasks. There are basically two types of background, electron recoils and nuclear recoils. The electron recoil background is mostly from the gamma rays through the radioactive decay. The nuclear recoil background is from neutrons from spontaneous fission, (α, n) reactions and muoninduced interactions (spallations, photo-nuclear and hadronic interaction). The external gammas and neutrons from the muons and laboratory environment, can be reduced by operating the detector at deep underground laboratories andmore » by placing active or passive shield materials around the detector. The radioactivity of the detector materials also contributes to the background; in order to reduce it a careful screening campaign is mandatory to select highly radio-pure materials. In this review I present the status of current Monte Carlo simulations aimed to estimate and reproduce the background induced by gamma and neutron radioactivity of the materials and the shield of rare event search experiment. For the electromagnetic background a good level of agreement between the data and the MC simulation has been reached by the XENON100 and EDELWEISS experiments, using the GEANT4 toolkit. For the neutron background, a comparison between the yield of neutrons from spontaneous fission and (α, n) obtained with two dedicated softwares, SOURCES-4A and the one developed by Mei-Zhang-Hime, show a good overall agreement, with total yields within a factor 2 difference. The energy spectra from SOURCES-4A are in general smoother, while those from MZH presents sharp peaks. The neutron propagation through various materials has been studied with two MC codes, GEANT4 and MCNPX, showing a reasonably good agreement, inside 50% discrepancy.« less

Emissions of PCDD and PCDF from combustion of forest fuels and sugarcane: a comparison between field measurements and simulations in a laboratory burn facility.

PubMed

Black, R R; Meyer, C P; Touati, A; Gullett, B K; Fiedler, H; Mueller, J F

2011-05-01

Release of PCDD and PCDF from biomass combustion such as forest and agricultural crop fires has been nominated as an important source for these chemicals despite minimal characterisation. Available emission factors that have been experimentally determined in laboratory and field experiments vary by several orders of magnitude from <0.5 μg TEQ (t fuel consumed)(-1) to >100 μg TEQ (t fuel consumed)(-1). The aim of this study was to evaluate the effect of experimental methods on the emission factor. A portable field sampler was used to measure PCDD/PCDF emissions from forest fires and the same fuel when burnt over a brick hearth to eliminate potential soil effects. A laboratory burn facility was used to sample emissions from the same fuels. There was very good agreement in emission factors to air (EF(Air)) for forest fuel (Duke Forest, NC) of 0.52 (range: 0.40-0.79), 0.59 (range: 0.18-1.2) and 0.75 (range: 0.27-1.2) μg TEQ(WHO2005) (t fuel consumed)(-1) for the in-field, over a brick hearth, and burn facility experiments, respectively. Similarly, experiments with sugarcane showed very good agreement with EF(Air) of 1.1 (range: 0.40-2.2), 1.5 (range: 0.84-2.2) and 1.7 (range: 0.34-4.4) μg TEQ (t fuel consumed)(-1) for in-field, over a brick hearth, open field and burn facility experiments respectively. Field sampling and laboratory simulations were in good agreement, and no significant changes in emissions of PCDD/PCDF could be attributed to fuel storage and transport to laboratory test facilities. Copyright © 2011 Elsevier Ltd. All rights reserved.

Validation of SWEEP for creep, saltation, and suspension in a desert-oasis ecotone

NASA Astrophysics Data System (ADS)

Pi, H.; Sharratt, B.; Feng, G.; Lei, J.; Li, X.; Zheng, Z.

2016-03-01

Wind erosion in the desert-oasis ecotone can accelerate desertification, but little is known about the susceptibility of the ecotone to wind erosion in the Tarim Basin despite being a major source of windblown dust in China. The objective of this study was to test the performance of the Single-event Wind Erosion Evaluation Program (SWEEP) in simulating soil loss as creep, saltation, and suspension in a desert-oasis ecotone. Creep, saltation, and suspension were measured and simulated in a desert-oasis ecotone of the Tarim Basin during discrete periods of high winds in spring 2012 and 2013. The model appeared to adequately simulate total soil loss (ranged from 23 to 2272 g m-2 across sample periods) according to the high index of agreement (d = 0.76). The adequate agreement of the SWEEP in simulating total soil loss was due to the good performance of the model (d = 0.71) in simulating creep plus saltation. The SWEEP model, however, inadequately simulated suspension based upon a low d (⩽0.43). The slope estimates of the regression between simulated and measured suspension and difference of mean suggested that the SWEEP underestimated suspension. The adequate simulation of creep plus saltation thus provides reasonable estimates of total soil loss using SWEEP in a desert-oasis environment.

Convection in a Very Compressible Fluid: Comparison of Simulations With Experiments

NASA Technical Reports Server (NTRS)

Meyer, H.; Furukawa, A.; Onuki, A.; Kogan, A. B.

2003-01-01

The time profile (Delta)T(t) of the temperature difference, measured across a very compressible fluid layer of supercritical He-3 after the start of a heat flow, shows a damped oscillatory behavior before steady state convection is reached. The results for (Delta)T(t) obtained from numerical simulations and from laboratory experiments are compared over a temperature range where the compressibility varies by a factor of approx. = 40. First the steady-state convective heat current j(sup conv) as a function of the Rayleigh number R(alpha) is presented, and the agreement is found to be good. Second, the shape of the time profile and two characteristic times in the transient part of (Delta)T(t) from simulations and experiments are compared, namely: 1) t(sub osc), the oscillatory period and 2) t(sub p), the time of the first peak after starting the heat flow. These times, scaled by the diffusive time tau(sub D) versus R(alpha), are presented. The agreement is good for t(sup osc)/tau(sub D), where the results collapse on a single curve showing a powerlaw behavior. The simulation hence confirms the universal scaling behavior found experimentally. However for t(sub p)/tau(sub D), where the experimental data also collapse on a single curve, the simulation results show systematic departures from such a behavior. A possible reason for some of the disagreements, both in the time profile and in t(sub p) is discussed. In the Appendix a third characteristic time, t(sub m), between the first peak and the first oscillation minimum is plotted and a comparison between the results of experiments and simulations is made.

Nanoscale structure of the oil-water interface

DOE PAGES

Fukuto, M.; Ocko, B. M.; Bonthuis, D. J.; ...

2016-12-15

X-ray reflectivity (XR) and atomistic molecular dynamics (MD) simulations, carried out to determine the structure of the oil-water interface, provide new insight into the simplest liquid-liquid interface. For several oils (hexane, dodecane, and hexadecane) the XR shows very good agreement with a monotonic interface-normal electron density profile (EDP) broadened only by capillary waves. Similar agreement is also found for an EDP including a sub-Å thick electron depletion layer separating the oil and the water. As a result, the XR and MD derived depletions are much smaller than reported for the interface between solid-supported hydrophobic monolayers and water.

Wavefront control performance modeling with WFIRST shaped pupil coronagraph testbed

NASA Astrophysics Data System (ADS)

Zhou, Hanying; Nemati, Bijian; Krist, John; Cady, Eric; Kern, Brian; Poberezhskiy, Ilya

2017-09-01

NASA's WFIRST mission includes a coronagraph instrument (CGI) for direct imaging of exoplanets. Significant improvement in CGI model fidelity has been made recently, alongside a testbed high contrast demonstration in a simulated dynamic environment at JPL. We present our modeling method and results of comparisons to testbed's high order wavefront correction performance for the shaped pupil coronagraph. Agreement between model prediction and testbed result at better than a factor of 2 has been consistently achieved in raw contrast (contrast floor, chromaticity, and convergence), and with that comes good agreement in contrast sensitivity to wavefront perturbations and mask lateral shear.

Arm retraction dynamics of entangled star polymers: A forward flux sampling method study

NASA Astrophysics Data System (ADS)

Zhu, Jian; Likhtman, Alexei E.; Wang, Zuowei

2017-07-01

The study of dynamics and rheology of well-entangled branched polymers remains a challenge for computer simulations due to the exponentially growing terminal relaxation times of these polymers with increasing molecular weights. We present an efficient simulation algorithm for studying the arm retraction dynamics of entangled star polymers by combining the coarse-grained slip-spring (SS) model with the forward flux sampling (FFS) method. This algorithm is first applied to simulate symmetric star polymers in the absence of constraint release (CR). The reaction coordinate for the FFS method is determined by finding good agreement of the simulation results on the terminal relaxation times of mildly entangled stars with those obtained from direct shooting SS model simulations with the relative difference between them less than 5%. The FFS simulations are then carried out for strongly entangled stars with arm lengths up to 16 entanglements that are far beyond the accessibility of brute force simulations in the non-CR condition. Apart from the terminal relaxation times, the same method can also be applied to generate the relaxation spectra of all entanglements along the arms which are desired for the development of quantitative theories of entangled branched polymers. Furthermore, we propose a numerical route to construct the experimentally measurable relaxation correlation functions by effectively linking the data stored at each interface during the FFS runs. The obtained star arm end-to-end vector relaxation functions Φ (t ) and the stress relaxation function G(t) are found to be in reasonably good agreement with standard SS simulation results in the terminal regime. Finally, we demonstrate that this simulation method can be conveniently extended to study the arm-retraction problem in entangled star polymer melts with CR by modifying the definition of the reaction coordinate, while the computational efficiency will depend on the particular slip-spring or slip-link model employed.

A gold cyano complex in nitromethane: MD simulation and X-ray diffraction.

PubMed

Probst, Michael; Injan, Natcha; Megyes, Tünde; Bako, Imre; Balint, Szabolcz; Limtrakul, Jumras; Nazmutdinov, Renat; Mitev, Pavlin D; Hermansson, Kersti

2012-06-29

The solvation structure around the dicyanoaurate(I) anion (Au(CN) 2 - ) in a dilute nitromethane (CH 3 NO 2 ) solution is presented from X-ray diffraction measurements and molecular dynamics simulation (NVT ensemble, 460 nitromethane molecules at room temperature). The simulations are based on a new solute-solvent force-field fitted to a training set of quantum-chemically derived interaction energies. Radial distribution functions from experiment and simulation are in good agreement. The solvation structure has been further elucidated from MD data. Several shells can be identified. We obtain a solvation number of 13-17 nitromethane molecules with a strong preference to be oriented with their methyl groups towards the solute.

A gold cyano complex in nitromethane: MD simulation and X-ray diffraction

PubMed Central

Probst, Michael; Injan, Natcha; Megyes, Tünde; Bako, Imre; Balint, Szabolcz; Limtrakul, Jumras; Nazmutdinov, Renat; Mitev, Pavlin D.; Hermansson, Kersti

2012-01-01

The solvation structure around the dicyanoaurate(I) anion (Au(CN)2−) in a dilute nitromethane (CH3NO2) solution is presented from X-ray diffraction measurements and molecular dynamics simulation (NVT ensemble, 460 nitromethane molecules at room temperature). The simulations are based on a new solute–solvent force-field fitted to a training set of quantum-chemically derived interaction energies. Radial distribution functions from experiment and simulation are in good agreement. The solvation structure has been further elucidated from MD data. Several shells can be identified. We obtain a solvation number of 13–17 nitromethane molecules with a strong preference to be oriented with their methyl groups towards the solute. PMID:25540462

Experimental Study and CFD Simulation of a 2D Circulating Fluidized Bed

NASA Astrophysics Data System (ADS)

Kallio, S.; Guldén, M.; Hermanson, A.

Computational fluid dynamics (CFD) gains popularity in fluidized bed modeling. For model validation, there is a need of detailed measurements under well-defined conditions. In the present study, experiments were carried out in a 40 em wide and 3 m high 2D circulating fluidized bed. Two experiments were simulated by means of the Eulerian multiphase models of the Fluent CFD software. The vertical pressure and solids volume fraction profiles and the solids circulation rate obtained from the simulation were compared to the experimental results. In addition, lateral volume fraction profiles could be compared. The simulated CFB flow patterns and the profiles obtained from simulations were in general in a good agreement with the experimental results.

Design of orbital debris shields for oblique hypervelocity impact

NASA Technical Reports Server (NTRS)

Fahrenthold, Eric P.

1994-01-01

A new impact debris propagation code was written to link CTH simulations of space debris shield perforation to the Lagrangian finite element code DYNA3D, for space structure wall impact simulations. This software (DC3D) simulates debris cloud evolution using a nonlinear elastic-plastic deformable particle dynamics model, and renders computationally tractable the supercomputer simulation of oblique impacts on Whipple shield protected structures. Comparison of three dimensional, oblique impact simulations with experimental data shows good agreement over a range of velocities of interest in the design of orbital debris shielding. Source code developed during this research is provided on the enclosed floppy disk. An abstract based on the work described was submitted to the 1994 Hypervelocity Impact Symposium.

Compression Behavior and Energy Absorption of Aluminum Alloy AA6061 Tubes with Multiple Holes

NASA Astrophysics Data System (ADS)

Simhachalam, Bade; Lakshmana Rao, C.; Srinivas, Krishna

2014-05-01

In this article, compression behavior and energy absorption of aluminum alloy AA6061 tubes are investigated both experimentally and numerically. Static and dynamic simulations are done using LS-Dyna Software for AA6061 tubes. True stress-plastic strain curves from the tensile test are used in the static and dynamic simulations of AA6061 tubes. The energy absorption values between experimental compression results and numeral simulation are found to be in good agreement. Dynamic simulations are done with drop velocity of up to 10 m/s to understand the inertia effects on energy absorption. The deformed modes from the numerical simulation are compared between tubes with and without holes in static and dynamic conditions.

KC-135 wing and winglet flight pressure distributions, loads, and wing deflection results with some wind tunnel comparisons

NASA Technical Reports Server (NTRS)

Montoya, L. C.; Jacobs, P.; Flechner, S.; Sims, R.

1982-01-01

A full-scale winglet flight test on a KC-135 airplane with an upper winglet was conducted. Data were taken at Mach numbers from 0.70 to 0.82 at altitudes from 34,000 feet to 39,000 feet at stabilized flight conditions for wing/winglet configurations of basic wing tip, 15/-4 deg, 15/-2 deg, and 0/-4 deg winglet cant/incidence. An analysis of selected pressure distribution and data showed that with the basic wing tip, the flight and wind tunnel wing pressure distribution data showed good agreement. With winglets installed, the effects on the wing pressure distribution were mainly near the tip. Also, the flight and wind tunnel winglet pressure distributions had some significant differences primarily due to the oilcanning in flight. However, in general, the agreement was good. For the winglet cant and incidence configuration presented, the incidence had the largest effect on the winglet pressure distributions. The incremental flight wing deflection data showed that the semispan wind tunnel model did a reasonable job of simulating the aeroelastic effects at the wing tip. The flight loads data showed good agreement with predictions at the design point and also substantiated the predicted structural penalty (load increase) of the 15 deg cant/-2 deg incidence winglet configuration.

A laboratory study of subjective annoyance response to sonic booms and aircraft flyovers

NASA Technical Reports Server (NTRS)

Leatherwood, Jack D.; Sullivan, Brenda M.

1994-01-01

Three experiments were conducted to determine subjective equivalence of aircraft subsonic flyover noise and sonic booms. Two of the experiments were conducted in a loudspeaker-driven sonic boom simulator, and the third in a large room containing conventional loudspeakers. The sound generation system of the boom simulator had a frequency response extending to very low frequencies (about 1 Hz) whereas the large room loudspeakers were limited to about 20 Hz. Subjective equivalence between booms and flyovers was quantified in terms of the difference between the noise level of a boom and that of a flyover when the two were judged equally annoying. Noise levels were quantified in terms of the following noise descriptors: Perceived Level (PL), Perceived Noise Level (PNL), C-weighted sound exposure level (SELC), and A-weighted sound exposure level (SELA). Results from the present study were compared, where possible, to similar results obtained in other studies. Results showed that noise level differences depended upon the descriptor used, specific boom and aircraft noise events being compared and, except for the PNL descriptor, varied between the simulator and large room. Comparison of noise level differences obtained in the present study with those of other studies indicated good agreement across studies only for the PNL and SELA descriptors. Comparison of the present results with assessments of community response to high-energy impulsive sounds made by Working Group 84 of the National Research Council's Committee on Hearing, Bioacoustics, and Biomechanics (CHABA) showed good agreement when boom/flyover noise level differences were based on SELA. However, noise level differences obtained by CHABA using SELA for aircraft flyovers and SELC for booms were not in agreement with results obtained in the present study.

Benchmarking and validation of a Geant4-SHADOW Monte Carlo simulation for dose calculations in microbeam radiation therapy.

PubMed

Cornelius, Iwan; Guatelli, Susanna; Fournier, Pauline; Crosbie, Jeffrey C; Sanchez Del Rio, Manuel; Bräuer-Krisch, Elke; Rosenfeld, Anatoly; Lerch, Michael

2014-05-01

Microbeam radiation therapy (MRT) is a synchrotron-based radiotherapy modality that uses high-intensity beams of spatially fractionated radiation to treat tumours. The rapid evolution of MRT towards clinical trials demands accurate treatment planning systems (TPS), as well as independent tools for the verification of TPS calculated dose distributions in order to ensure patient safety and treatment efficacy. Monte Carlo computer simulation represents the most accurate method of dose calculation in patient geometries and is best suited for the purpose of TPS verification. A Monte Carlo model of the ID17 biomedical beamline at the European Synchrotron Radiation Facility has been developed, including recent modifications, using the Geant4 Monte Carlo toolkit interfaced with the SHADOW X-ray optics and ray-tracing libraries. The code was benchmarked by simulating dose profiles in water-equivalent phantoms subject to irradiation by broad-beam (without spatial fractionation) and microbeam (with spatial fractionation) fields, and comparing against those calculated with a previous model of the beamline developed using the PENELOPE code. Validation against additional experimental dose profiles in water-equivalent phantoms subject to broad-beam irradiation was also performed. Good agreement between codes was observed, with the exception of out-of-field doses and toward the field edge for larger field sizes. Microbeam results showed good agreement between both codes and experimental results within uncertainties. Results of the experimental validation showed agreement for different beamline configurations. The asymmetry in the out-of-field dose profiles due to polarization effects was also investigated, yielding important information for the treatment planning process in MRT. This work represents an important step in the development of a Monte Carlo-based independent verification tool for treatment planning in MRT.

Modeling of Nonacoustic Combustion Instability in Simulations of Hybrid Motor Tests

NASA Technical Reports Server (NTRS)

Rocker, M.

2000-01-01

A transient model of a hybrid motor was formulated to study the cause and elimination of nonacoustic combustion instability. The transient model was used to simulate four key tests out of a series of seventeen hybrid motor tests conducted by Thiokol, Rocketdyne, and Martin Marietta at NASA Marshall Space Flight Center (MSFC). These tests were performed under the Hybrid Propulsion Technology for Launch Vehicle Boosters (HPTLVB) program. The first test resulted in stable combustion. The second test resulted in large-amplitude, 6.5-Hz chamber pressure oscillations that gradually damped away by the end of the test. The third test resulted in large-amplitude, 7.5-Hz chamber pressure oscillations that were sustained throughout the test. The seventh test resulted in elimination of combustion instability with the installation of an orifice immediately upstream of the injector. Formulation and implementation of the model are the scope of this presentation. The current model is an independent continuation of modeling presented previously by joint Thiokol-Rocketdyne collaborators Boardman, Hawkins, Wassom. and Claflin. The previous model simulated an unstable independent research and development (IR&D) hybrid motor test performed by Thiokol. There was very good agreement between the model and test data. Like the previous model, the current model was developed using Matrix-x simulation software. However, tests performed at MSFC under the HPTLVB program were actually simulated. ln the current model, the hybrid motor, consisting of the liquid oxygen (lox) injector, the multiport solid fuel grain, and nozzle, was simulated. The lox feedsystem, consisting of the tank, venturi. valve, and feed lines, was also simulated in the model. All components of the hybrid motor and lox feedsystem are treated by a lumped-parameter approach. Agreement between the results of the transient model and actual test data was very good. This agreement between simulated and actual test data indicated that the combustion instability in the hybrid motor was due to two causes: 1. a lox feed system of insufficient stiffness, and 2. a lox injector with an impedance (it pressure drop that was too low to provide damping against the feed system oscillations. Also, it was discovered that testing with a new grain of solid fuel sustained the combustion instability. However, testing with a used grain of solid fuel caused the combustion instability to gradually decay.

Simulation of Non-Acoustic Combustion Instability in a Hybrid Rocket Motor

NASA Technical Reports Server (NTRS)

Rocker, Marvin

1999-01-01

A transient model of a hybrid motor was formulated to study the cause and elimination of non-acoustic combustion instability. The transient model was used to simulate four key tests out of a series of seventeen hybrid motor tests conducted by Thiokol, Rocketdyne and Martin Marietta at NASA/Marshall Space Flight Center (NASAIMSFC). These tests were performed under the Hybrid Propulsion Technology for Launch Vehicle Boosters (HPTLVB) program. The first test resulted in stable combustion. The second test resulted in large-amplitude, 6.5 Hz chamber pressure oscillations that gradually damped away by the end of the test. The third test resulted in large-amplitude, 7.5 Hz chamber pressure oscillations that were sustained throughout the test. The seventh test resulted in the elimination of combustion instability with the installation of an orifice immediately upstream of the injector. The formulation and implementation of the model are the scope of this presentation. The current model is an independent continuation of modeling presented previously by joint Thiokol-Rocketdyne collaborators Boardman, Hawkins, Wassom, and Claflin. The previous model simulated an unstable IR&D hybrid motor test performed by Thiokol. There was very good agreement between the model and the test data. Like the previous model, the current model was developed using Matrix-x simulation software. However, the tests performed at NASA/MSFC under the HPTLVB program were actually simulated. In the current model, the hybrid motor consisting of the liquid oxygen (LOX) injector, the multi-port solid fuel grain and the nozzle was simulated. Also, simulated in the model was the LOX feed system consisting of the tank, venturi, valve and feed lines. All components of the hybrid motor and LOX feed system are treated by a lumped-parameter approach. Agreement between the results of the transient model and the actual test data was very good. This agreement between simulated and actual test data indicated that the combustion instability in the hybrid motor was due to two causes. The first cause was a LOX feed system of insufficient stiffness. The second cause was a LOX injector with an impedance or pressure drop that was too low to provide damping against the feed system oscillations. Also, it was discovered that testing with a new grain of solid fuel sustained the combustion instability. However, testing with a used grain of solid fuel caused the combustion instability to gradually decay.

Simulation of Non-Acoustic Combustion Instability in a Hybrid Rocket Motor

NASA Technical Reports Server (NTRS)

Rocker, Marvin

1999-01-01

A transient model of a hybrid motor was formulated to study the cause and elimination of non-acoustic combustion instability. The transient model was used to simulate four key tests out of a series of seventeen hybrid motor tests conducted by Thiokol, Rocketdyne and Martin Marietta at NASA/Marshall Space Flight Center (NASA/MSFC). These tests were performed under the Hybrid Propulsion Technology for Launch Vehicle Boosters (HPTLVB) program. The first test resulted in stable combustion. The second test resulted in large-amplitude, 6.5 Hz chamber pressure oscillations that gradually damped away by the end of the test. The third test resulted in large-amplitude, 7.5 Hz chamber pressure oscillations that were sustained throughout the test. The seventh test resulted in the elimination of combustion instability with the installation of an orifice immediately upstream of the injector. The formulation and implementation of the model are the scope of this presentation. The current model is an independent continuation of modeling presented previously by joint Thiokol-Rocketdyne collaborators Boardman, Hawkins, Wassom, and Claflin. The previous model simulated an unstable IR&D hybrid motor test performed by Thiokol. There was very good agreement between the model and the test data. Like the previous model, the current model was developed using Matrix-x simulation software. However, the tests performed at NASA/MSFC under the HPTLVB program were actually simulated. In the current model, the hybrid motor consisting of the liquid oxygen (LOX) injector, the multi-port solid fuel grain and the nozzle was simulated. Also, simulated in the model was the LOX feed system consisting of the tank, venturi, valve and feed lines. All components of the hybrid motor and LOX feed system are treated by a lumped-parameter approach. Agreement between the results of the transient model and the actual test data was very good. This agreement between simulated and actual test data indicated that the combustion instability in the hybrid motor was due to two causes. The first cause was a LOX feed system of insufficient stiffness. The second cause was a LOX injector with an impedance or pressure drop that was too low to provide damping against the feed system oscillations. Also, it was discovered that testing with a new grain of solid fuel sustained the combustion instability. However, testing with a used grain of solid fuel caused the combustion instability to gradually decay.

The distribution of density in supersonic turbulence

NASA Astrophysics Data System (ADS)

Squire, Jonathan; Hopkins, Philip F.

2017-11-01

We propose a model for the statistics of the mass density in supersonic turbulence, which plays a crucial role in star formation and the physics of the interstellar medium (ISM). The model is derived by considering the density to be arranged as a collection of strong shocks of width ˜ M^{-2}, where M is the turbulent Mach number. With two physically motivated parameters, the model predicts all density statistics for M>1 turbulence: the density probability distribution and its intermittency (deviation from lognormality), the density variance-Mach number relation, power spectra and structure functions. For the proposed model parameters, reasonable agreement is seen between model predictions and numerical simulations, albeit within the large uncertainties associated with current simulation results. More generally, the model could provide a useful framework for more detailed analysis of future simulations and observational data. Due to the simple physical motivations for the model in terms of shocks, it is straightforward to generalize to more complex physical processes, which will be helpful in future more detailed applications to the ISM. We see good qualitative agreement between such extensions and recent simulations of non-isothermal turbulence.

Simulation of IR and Raman spectra of p-hydroxyanisole and p-nitroanisole based on scaled DFT force fields and their vibrational assignments.

PubMed

Krishnakumar, V; Prabavathi, N

2009-09-15

This work deals with the vibrational spectroscopy of p-hydroxyanisole (PHA) and p-nitroanisole (PNA) by means of quantum chemical calculations. The mid and far FT-IR and FT-Raman spectra were recorded in the condensed state. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-31G* method and basis set combination and were scaled using various scale factors which yield a good agreement between observed and calculated frequencies. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The results of the calculations were applied to simulate infrared and Raman spectra of the title compounds, which showed excellent agreement with the observed spectra.

Monte Carlo simulation of the full energy peak efficiency of an HPGe detector.

PubMed

Khan, Waseem; Zhang, Qingmin; He, Chaohui; Saleh, Muhammad

2018-01-01

This paper presents a Monte Carlo method to obtain the full energy peak efficiency (FEPE) curve for a High Purity Germanium (HPGe) detector, as it is difficult and time-consuming to measure the FEPE curve experimentally. The Geant4 simulation toolkit was adopted to establish a detector model since detector specifications provided by the nominal manufacturer are usually insufficient to calculate the accurate efficiency of a detector. Several detector parameters were optimized. FEPE curves for a given HPGe detectors over the energy range of 59.50-1836keV were obtained and showed good agreements with those measured experimentally. FEPE dependences on detector parameters and source-detector distances were investigated. A best agreement with experimental result was achieved for a certain detector geometry and source-detector distance. Copyright © 2017 Elsevier Ltd. All rights reserved.

Vacuum Gap Microstrip Microwave Resonators for 2.5-D Integration in Quantum Computing

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

Lewis, Rupert M.; Henry, Michael David; Schroeder, Katlin

We demonstrate vacuum gap λ/2 microwave resonators as a route toward higher integration in superconducting qubit circuits. The resonators are fabricated from pieces on two silicon chips bonded together with an In-Sb bond. Measurements of the devices yield resonant frequencies in good agreement with simulations. Furthermore, we discuss creating low loss circuits in this geometry.

Vacuum Gap Microstrip Microwave Resonators for 2.5-D Integration in Quantum Computing

DOE PAGES

Lewis, Rupert M.; Henry, Michael David; Schroeder, Katlin

2017-02-22

We demonstrate vacuum gap λ/2 microwave resonators as a route toward higher integration in superconducting qubit circuits. The resonators are fabricated from pieces on two silicon chips bonded together with an In-Sb bond. Measurements of the devices yield resonant frequencies in good agreement with simulations. Furthermore, we discuss creating low loss circuits in this geometry.

Study of the effect of short ranged ordering on the magnetism in FeCr alloys

NASA Astrophysics Data System (ADS)

Jena, Ambika Prasad; Sanyal, Biplab; Mookerjee, Abhijit

2014-01-01

For the study of magnetism in systems where the local environment plays an important role, we propose a marriage between the Monte Carlo simulation and Zunger's special quasi-random structures. We apply this technique on disordered FeCr alloys and show that our estimates of the transition temperature is in good agreement with earlier experiments.

Shock-Compressed Hydrogen

NASA Astrophysics Data System (ADS)

Bickham, S. R.; Collins, L. A.; Kress, J. D.; Lenosky, T. J.

1999-06-01

To investigate recent gas-gun and laser experiments on hydrogen at elevated temperatures and high densities, we have performed quantum molecular dynamics simulations using a variety of sophisticated models, ranging from tight-binding(TB) to density functional(DF)(T.J. Lenosky, J.D. Kress, L.A. Collins, and I. Kwon Phys. Rev. B 55), R11907(1997) and references therein.. The TB models have been especially tailored to reproduce experimental findings, such as Diamond-Anvil Cell data, and ab initio calculations, such as H_2, H_3, and H4 potential energy surfaces. The DF calculations have employed the local-density approximation(LDA) as well as generalized gradient corrections(GGA) with large numbers of plane-waves ( ~10^5) that represent a very broad range of excited and continuum electronic states. Good agreement obtains among all these models. The simulations exhibit a rapidly rising electrical conductivity at low temperatures and high pressures in good agreement with the gas-gun results. This conduction property stems from a mobility of the electrons provided principally by the dissociated monomers. The Hugoniot for the conditions of the laser experiment, generated from the TB Equation-of-State, shows a maximum compression of around four instead of the observed six. We also report optical properties of the hydrogen media.

Dispersive shock waves in the Kadomtsev-Petviashvili and two dimensional Benjamin-Ono equations

NASA Astrophysics Data System (ADS)

Ablowitz, Mark J.; Demirci, Ali; Ma, Yi-Ping

2016-10-01

Dispersive shock waves (DSWs) in the Kadomtsev-Petviashvili (KP) equation and two dimensional Benjamin-Ono (2DBO) equation are considered using step like initial data along a parabolic front. Employing a parabolic similarity reduction exactly reduces the study of such DSWs in two space one time (2 + 1) dimensions to finding DSW solutions of (1 + 1) dimensional equations. With this ansatz, the KP and 2DBO equations can be exactly reduced to the cylindrical Korteweg-de Vries (cKdV) and cylindrical Benjamin-Ono (cBO) equations, respectively. Whitham modulation equations which describe DSW evolution in the cKdV and cBO equations are derived and Riemann type variables are introduced. DSWs obtained from the numerical solutions of the corresponding Whitham systems and direct numerical simulations of the cKdV and cBO equations are compared with very good agreement obtained. In turn, DSWs obtained from direct numerical simulations of the KP and 2DBO equations are compared with the cKdV and cBO equations, again with good agreement. It is concluded that the (2 + 1) DSW behavior along self similar parabolic fronts can be effectively described by the DSW solutions of the reduced (1 + 1) dimensional equations.

The MONET code for the evaluation of the dose in hadrontherapy

NASA Astrophysics Data System (ADS)

Embriaco, A.

2018-01-01

The MONET is a code for the computation of the 3D dose distribution for protons in water. For the lateral profile, MONET is based on the Molière theory of multiple Coulomb scattering. To take into account also the nuclear interactions, we add to this theory a Cauchy-Lorentz function, where the two parameters are obtained by a fit to a FLUKA simulation. We have implemented the Papoulis algorithm for the passage from the projected to a 2D lateral distribution. For the longitudinal profile, we have implemented a new calculation of the energy loss that is in good agreement with simulations. The inclusion of the straggling is based on the convolution of energy loss with a Gaussian function. In order to complete the longitudinal profile, also the nuclear contributions are included using a linear parametrization. The total dose profile is calculated in a 3D mesh by evaluating at each depth the 2D lateral distributions and by scaling them at the value of the energy deposition. We have compared MONET with FLUKA in two cases: a single Gaussian beam and a lateral scan. In both cases, we have obtained a good agreement for different energies of protons in water.

Study of the effect of loop inductance on the RF transmission line to cavity coupling coefficient

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

Lal, Shankar, E-mail: shankar@rrcat.gov.in; Pant, K. K.

2016-08-15

Coupling of RF power is an important aspect in the design and development of RF accelerating structures. RF power coupling employing coupler loops has the advantage of tunability of β, the transmission line to cavity coupling coefficient. Analytical expressions available in literature for determination of size of the coupler loop using Faraday’s law of induction show reasonably good agreement with experimentally measured values of β below critical coupling (β ≤ 1) but show large deviation with experimentally measured values and predictions by simulations for higher values of β. In actual accelerator application, many RF cavities need to be over-coupled withmore » β > 1 for reasons of beam loading compensation, reduction of cavity filling time, etc. This paper discusses a modified analytical formulation by including the effect of loop inductance in the determination of loop size for any desired coupling coefficient. The analytical formulation shows good agreement with 3D simulations and with experimentally measured values. It has been successfully qualified by the design and development of power coupler loops for two 476 MHz pre-buncher RF cavities, which have successfully been conditioned at rated power levels using these coupler loops.« less

Using an effective dimensionality to map the force-extension relation for a semi-flexible polymer in a nanoslit

NASA Astrophysics Data System (ADS)

de Haan, Hendrick

2015-03-01

The force-extension relation for a semi-flexible polymer is well described by the Marko-Siggia equation in both two and three dimensions. However, while of interest for experimental systems such as DNA in nanopits, the behaviour between these limiting dimensionalities is less understood. I will present results from simulations of a polymer subject to a stretching force F confined in nanoslits of varying heights h. Going from the 3D case to the 2D case, both the coefficients of the equation and the relevant persistence length are shown to change. This observation leads to the definition of an effective dimensionality, deff, to characterize the system. At low F, using deff in a generalized form of the Marko-Siggia relation provides good agreement with the simulation curves. However, at high F, deff drifts back towards d = 3 . 0 . The reason behind this F dependence is discussed. Semi-empirical forms for strong and weak confinement regimes will be presented and shown to give good agreement across all slit heights and stretching forces. deff is thus dependent on h and F and provides a cohesive physical picture for all regimes.

Study of the effect of loop inductance on the RF transmission line to cavity coupling coefficient

NASA Astrophysics Data System (ADS)

Lal, Shankar; Pant, K. K.

2016-08-01

Coupling of RF power is an important aspect in the design and development of RF accelerating structures. RF power coupling employing coupler loops has the advantage of tunability of β, the transmission line to cavity coupling coefficient. Analytical expressions available in literature for determination of size of the coupler loop using Faraday's law of induction show reasonably good agreement with experimentally measured values of β below critical coupling (β ≤ 1) but show large deviation with experimentally measured values and predictions by simulations for higher values of β. In actual accelerator application, many RF cavities need to be over-coupled with β > 1 for reasons of beam loading compensation, reduction of cavity filling time, etc. This paper discusses a modified analytical formulation by including the effect of loop inductance in the determination of loop size for any desired coupling coefficient. The analytical formulation shows good agreement with 3D simulations and with experimentally measured values. It has been successfully qualified by the design and development of power coupler loops for two 476 MHz pre-buncher RF cavities, which have successfully been conditioned at rated power levels using these coupler loops.

An Euler-Lagrange method considering bubble radial dynamics for modeling sonochemical reactors.

PubMed

Jamshidi, Rashid; Brenner, Gunther

2014-01-01

Unsteady numerical computations are performed to investigate the flow field, wave propagation and the structure of bubbles in sonochemical reactors. The turbulent flow field is simulated using a two-equation Reynolds-Averaged Navier-Stokes (RANS) model. The distribution of the acoustic pressure is solved based on the Helmholtz equation using a finite volume method (FVM). The radial dynamics of a single bubble are considered by applying the Keller-Miksis equation to consider the compressibility of the liquid to the first order of acoustical Mach number. To investigate the structure of bubbles, a one-way coupling Euler-Lagrange approach is used to simulate the bulk medium and the bubbles as the dispersed phase. Drag, gravity, buoyancy, added mass, volume change and first Bjerknes forces are considered and their orders of magnitude are compared. To verify the implemented numerical algorithms, results for one- and two-dimensional simplified test cases are compared with analytical solutions. The results show good agreement with experimental results for the relationship between the acoustic pressure amplitude and the volume fraction of the bubbles. The two-dimensional axi-symmetric results are in good agreement with experimentally observed structure of bubbles close to sonotrode. Copyright © 2013 Elsevier B.V. All rights reserved.

A True Metasurface Antenna.

PubMed

El Badawe, Mohamed; Almoneef, Thamer S; Ramahi, Omar M

2016-01-13

We present a true metasurface antenna based on electrically-small resonators. The resonators are placed on a flat surface and connected to one feed point using corporate feed. Unlike conventional array antennas where the distance between adjacent antennas is half wavelength to reduce mutual coupling between adjacent antennas, here the distance between the radiating elements is electrically very small to affect good impedance matching of each resonator to its feed. A metasurface antenna measuring 1.2λ × 1.2λ and designed to operate at 3 GHz achieved a gain of 12 dBi. A prototype was fabricated and tested showing good agreement between numerical simulations and experimental results. Through numerical simulation, we show that the metasurface antenna has the ability to provide beam steering by phasing all the resonators appropriately.

Growth and instability of the liquid rim in the crown splash regime

NASA Astrophysics Data System (ADS)

Agbaglah, G.; Deegan, R. D.

2014-08-01

We study the formation, growth, and disintegration of jets following impact of a drop on a thin film of the same liquid for We < 1000 and Re < 2000 using a combination of numerical simulations and linear stability theory (Agbaglah et al. 2013). Our simulations faithfully capture this phenomena and are in good agreement with experimental profiles obtained from high-speed X-ray imaging.We obtain scaling relations from our simulations and use these as inputs to our stability analysis. The resulting prediction for the most unstable wavelength are in excellent agreement with experimental data. Our calculations show that the dominant destabilizing mechanism is a competition between capillarity and inertia but that deceleration of the rim provides an additional boost to growth. We also predict over the entire parameter range of our study the number and timescale for formation of secondary droplets formed during a splash, based on the assumption that the most unstable mode sets the droplet number.

Multi-group Fokker-Planck proton transport in MCNP{trademark}

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

Adams, K.J.

1997-11-01

MCNP has been enhanced to perform proton transport using a multigroup Fokker Planck (MGFP) algorithm with primary emphasis on proton radiography simulations. The new method solves the Fokker Planck approximation to the Boltzmann transport equation for the small angle multiple scattering portion of proton transport. Energy loss is accounted for by applying a group averaged stopping power over each transport step. Large angle scatter and non-inelastic events are treated as extinction. Comparisons with the more rigorous LAHET code show agreement to a few per cent for the total transmitted currents. The angular distributions through copper and low Z compounds showmore » good agreement between LAHET and MGFP with the MGFP method being slightly less forward peaked and without the large angle tails apparent in the LAHET simulation. Suitability of this method for proton radiography simulations is shown for a simple problem of a hole in a copper slab. LAHET and MGFP calculations of position, angle and energy through more complex objects are presented.« less

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

De La Pierre, Marco, E-mail: cedric.carteret@univ-lorraine.fr, E-mail: marco.delapierre@unito.it; Maschio, Lorenzo; Orlando, Roberto

Powder and single crystal Raman spectra of the two most common phases of calcium carbonate are calculated with ab initio techniques (using a “hybrid” functional and a Gaussian-type basis set) and measured both at 80 K and room temperature. Frequencies of the Raman modes are in very good agreement between calculations and experiments: the mean absolute deviation at 80 K is 4 and 8 cm{sup −1} for calcite and aragonite, respectively. As regards intensities, the agreement is in general good, although the computed values overestimate the measured ones in many cases. The combined analysis permits to identify almost all themore » fundamental experimental Raman peaks of the two compounds, with the exception of either modes with zero computed intensity or modes overlapping with more intense peaks. Additional peaks have been identified in both calcite and aragonite, which have been assigned to {sup 18}O satellite modes or overtones. The agreement between the computed and measured spectra is quite satisfactory; in particular, simulation permits to clearly distinguish between calcite and aragonite in the case of powder spectra, and among different polarization directions of each compound in the case of single crystal spectra.« less

Measured and Simulated Dark J-V Characteristics of a-Si:H Single Junction p-i-n Solar Cells Irradiated with 40 keV Electrons

NASA Technical Reports Server (NTRS)

Lord, Kenneth; Woodyard, James R.

2002-01-01

The effect of 40 keV electron irradiation on a-Si:H p-i-n single-junction solar cells was investigated using measured and simulated dark J-V characteristics. EPRI-AMPS and PC-1D simulators were explored for use in the studies. The EPRI-AMPS simulator was employed and simulator parameters selected to produce agreement with measured J-V characteristics. Three current mechanisms were evident in the measured dark J-V characteristics after electron irradiation, namely, injection, shunting and a term of the form CV(sup m). Using a single discrete defect state level at the center of the band gap, good agreement was achieved between measured and simulated J-V characteristics in the forward-bias voltage region where the dark current density was dominated by injection. The current mechanism of the form CV(sup m) was removed by annealing for two hours at 140 C. Subsequent irradiation restored the CV(sup m) current mechanism and it was removed by a second anneal. Some evidence of the CV(sup m) term is present in device simulations with a higher level of discrete density of states located at the center of the bandgap.

Modeling and Simulation of Quenching and Tempering Process in steels

NASA Astrophysics Data System (ADS)

Deng, Xiaohu; Ju, Dongying

Quenching and tempering (Q&T) is a combined heat treatment process to achieve maximum toughness and ductility at a specified hardness and strength. It is important to develop a mathematical model for quenching and tempering process for satisfy requirement of mechanical properties with low cost. This paper presents a modified model to predict structural evolution and hardness distribution during quenching and tempering process of steels. The model takes into account tempering parameters, carbon content, isothermal and non-isothermal transformations. Moreover, precipitation of transition carbides, decomposition of retained austenite and precipitation of cementite can be simulated respectively. Hardness distributions of quenched and tempered workpiece are predicted by experimental regression equation. In order to validate the model, it is employed to predict the tempering of 80MnCr5 steel. The predicted precipitation dynamics of transition carbides and cementite is consistent with the previous experimental and simulated results from literature. Then the model is implemented within the framework of the developed simulation code COSMAP to simulate microstructure, stress and distortion in the heat treated component. It is applied to simulate Q&T process of J55 steel. The calculated results show a good agreement with the experimental ones. This agreement indicates that the model is effective for simulation of Q&T process of steels.

Trajectory control of robot manipulators with closed-kinematic chain mechanism

NASA Technical Reports Server (NTRS)

Nguyen, Charles C.; Pooran, Farhad J.; Premack, Timothy

1987-01-01

The problem of Cartesian trajectory control of a closed-kinematic chain mechanism robot manipulator, recently built at CAIR to study the assembly of NASA hardware for the future Space Station, is considered. The study is performed by both computer simulation and experimentation for tracking of three different paths: a straight line, a sinusoid, and a circle. Linearization and pole placement methods are employed to design controller gains. Results show that the controllers are robust and there are good agreements between simulation and experimentation. The results also show excellent tracking quality and small overshoots.

First principles simulation of amorphous InSb

NASA Astrophysics Data System (ADS)

Los, Jan H.; Kühne, Thomas D.; Gabardi, Silvia; Bernasconi, Marco

2013-05-01

Ab initio molecular dynamics simulations based on density functional theory have been performed to generate a model of amorphous InSb by quenching from the melt. The resulting network is mostly tetrahedral with a minor fraction (10%) of atoms in a fivefold coordination. The structural properties are in good agreement with available x-ray diffraction and extended x-ray-absorption fine structure data and confirm the proposed presence of a sizable fraction of homopolar In-In and Sb-Sb bonds whose concentration in our model amounts to about 20% of the total number of bonds.

FIBER ORIENTATION IN INJECTION MOLDED LONG CARBON FIBER THERMOPLASTIC COMPOSITES

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

Wang, Jin; Nguyen, Ba Nghiep; Mathur, Raj N.

2015-03-23

A set of edge-gated and center-gated plaques were injection molded with long carbon fiber-reinforced thermoplastic composites, and the fiber orientation was measured at different locations of the plaques. Autodesk Simulation Moldflow Insight (ASMI) software was used to simulate the injection molding of these plaques and to predict the fiber orientation, using the anisotropic rotary diffusion and the reduced strain closure models. The phenomenological parameters of the orientation models were carefully identified by fitting to the measured orientation data. The fiber orientation predictions show very good agreement with the experimental data.

Modeling laser-driven electron acceleration using WARP with Fourier decomposition

DOE PAGES

Lee, P.; Audet, T. L.; Lehe, R.; ...

2015-12-31

WARP is used with the recent implementation of the Fourier decomposition algorithm to model laser-driven electron acceleration in plasmas. Simulations were carried out to analyze the experimental results obtained on ionization-induced injection in a gas cell. The simulated results are in good agreement with the experimental ones, confirming the ability of the code to take into account the physics of electron injection and reduce calculation time. We present a detailed analysis of the laser propagation, the plasma wave generation and the electron beam dynamics.

Modeling laser-driven electron acceleration using WARP with Fourier decomposition

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

Lee, P.; Audet, T. L.; Lehe, R.

WARP is used with the recent implementation of the Fourier decomposition algorithm to model laser-driven electron acceleration in plasmas. Simulations were carried out to analyze the experimental results obtained on ionization-induced injection in a gas cell. The simulated results are in good agreement with the experimental ones, confirming the ability of the code to take into account the physics of electron injection and reduce calculation time. We present a detailed analysis of the laser propagation, the plasma wave generation and the electron beam dynamics.

Simulating the moderating effect of a lake on downwind temperatures

NASA Technical Reports Server (NTRS)

Bill, R. G., Jr.; Chen, E.; Sutherland, R. A.; Bartholic, J. F.

1979-01-01

A steady-state, two-dimensional numerical model is used to simulate air temperatures and humidity downwind of a lake at night. Thermal effects of the lake were modelled for the case of moderate and low surface winds under the cold-air advective conditions that occur following the passage of a cold front. Surface temperatures were found to be in good agreement with observations. A comparison of model results with thermal imagery indicated the model successfully predicts the downwind distance for which thermal effects due to the lake are significant.

A model for a continuous-wave iodine laser

NASA Technical Reports Server (NTRS)

Hwang, In H.; Tabibi, Bagher M.

1990-01-01

A model for a continuous-wave (CW) iodine laser has been developed and compared with the experimental results obtained from a solar-simulator-pumped CW iodine laser. The agreement between the calculated laser power output and the experimental results is generally good for various laser parameters even when the model includes only prominent rate coefficients. The flow velocity dependence of the output power shows that the CW iodine laser cannot be achieved with a flow velocity below 1 m/s for the present solar-simulator-pumped CW iodine laser system.

Evaluation of mesoporous silicon thermal conductivity by electrothermal finite element simulation

PubMed Central

2012-01-01

The aim of this work is to determine the thermal conductivity of mesoporous silicon (PoSi) by fitting the experimental results with simulated ones. The electrothermal response (resistance versus applied current) of differently designed test lines integrated onto PoSi/silicon substrates and the bulk were compared to the simulations. The PoSi thermal conductivity was the single parameter used to fit the experimental results. The obtained thermal conductivity values were compared with those determined from Raman scattering measurements, and a good agreement between both methods was found. This methodology can be used to easily determine the thermal conductivity value for various porous silicon morphologies. PMID:22849851

Comparing CTH simulations and experiments on explosively loaded rings

NASA Astrophysics Data System (ADS)

Braithwaite, C. H.; Aydelotte, Brady; Collins, Adam; Thadhani, Naresh; Williamson, David Martin

2012-03-01

A series of experiments were conducted on explosively loaded metallic rings for the purpose of studying fragmentation. In addition to the collection of fragments for analysis, the radial velocity of the expanding ring was measured with photon Doppler velocimetry (PDV) and the arrangement was imaged using high speed photography. Both the ring material and the material used as the explosive container were altered and the results compared with simulations performed in CTH. Good agreement was found between the simulations and the experiments. The maximum radial velocity attained was approximately 380 m/s, which was achieved through loading with a 5g PETN based charge.

Mercedes-Benz water molecules near hydrophobic wall: Integral equation theories vs Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Urbic, T.; Holovko, M. F.

2011-10-01

Associative version of Henderson-Abraham-Barker theory is applied for the study of Mercedes-Benz model of water near hydrophobic surface. We calculated density profiles and adsorption coefficients using Percus-Yevick and soft mean spherical associative approximations. The results are compared with Monte Carlo simulation data. It is shown that at higher temperatures both approximations satisfactory reproduce the simulation data. For lower temperatures, soft mean spherical approximation gives good agreement at low and at high densities while in at mid range densities, the prediction is only qualitative. The formation of a depletion layer between water and hydrophobic surface was also demonstrated and studied.

Mercedes–Benz water molecules near hydrophobic wall: Integral equation theories vs Monte Carlo simulations

PubMed Central

Urbic, T.; Holovko, M. F.

2011-01-01

Associative version of Henderson-Abraham-Barker theory is applied for the study of Mercedes–Benz model of water near hydrophobic surface. We calculated density profiles and adsorption coefficients using Percus-Yevick and soft mean spherical associative approximations. The results are compared with Monte Carlo simulation data. It is shown that at higher temperatures both approximations satisfactory reproduce the simulation data. For lower temperatures, soft mean spherical approximation gives good agreement at low and at high densities while in at mid range densities, the prediction is only qualitative. The formation of a depletion layer between water and hydrophobic surface was also demonstrated and studied. PMID:21992334

The application of the thermodynamic perturbation theory to study the hydrophobic hydration

PubMed Central

Mohorič, Tomaž; Urbic, Tomaz; Hribar-Lee, Barbara

2013-01-01

The thermodynamic perturbation theory was tested against newly obtained Monte Carlo computer simulations to describe the major features of the hydrophobic effect in a simple 3D-Mercedes-Benz water model: the temperature and hydrophobe size dependence on entropy, enthalpy, and free energy of transfer of a simple hydrophobic solute into water. An excellent agreement was obtained between the theoretical and simulation results. Further, the thermodynamic perturbation theory qualitatively correctly (with respect to the experimental data) describes the solvation thermodynamics under conditions where the simulation results are difficult to obtain with good enough accuracy, e.g., at high pressures. PMID:23862923

Experimental verification and simulation of negative index of refraction using Snell's law.

PubMed

Parazzoli, C G; Greegor, R B; Li, K; Koltenbah, B E C; Tanielian, M

2003-03-14

We report the results of a Snell's law experiment on a negative index of refraction material in free space from 12.6 to 13.2 GHz. Numerical simulations using Maxwell's equations solvers show good agreement with the experimental results, confirming the existence of negative index of refraction materials. The index of refraction is a function of frequency. At 12.6 GHz we measure and compute the real part of the index of refraction to be -1.05. The measurements and simulations of the electromagnetic field profiles were performed at distances of 14lambda and 28lambda from the sample; the fields were also computed at 100lambda.

Numerical simulation of dark envelope soliton in plasma

NASA Astrophysics Data System (ADS)

Wang, Fang-Ping; Han, Juan-fang; Zhang, Jie; Gao, Dong-Ning; Li, Zhong-Zheng; Duan, Wen-Shan; Zhang, Heng

2018-03-01

One-dimensional (1-D) particle-in-cell simulation is used to study the propagation of dark envelop solitons described by the nonlinear Schrödinger equation (NLSE) in electron-ion plasmas. The rational solution of the NLSE is presented, which is proposed as an effective tool for studying the dark envelope soliton in plasma. It is demonstrated by our numerical simulation that there is dark envelope soliton in electron-ion plasmas. The numerical results are in good agreements with the analytical ones from the NLSE which is obtained from the reductive perturbation method. The limitation of the amplitude of dark envelop solitons in plasma is noticed.

Simulation of air admission in a propeller hydroturbine during transient events

NASA Astrophysics Data System (ADS)

Nicolle, J.; Morissette, J.-F.

2016-11-01

In this study, multiphysic simulations are carried out in order to model fluid loading and structural stresses on propeller blades during startup and runaway. It is found that air admission plays an important role during these transient events and that biphasic simulations are therefore required. At the speed no load regime, a large air pocket with vertical free surface forms in the centre of the runner displacing the water flow near the shroud. This significantly affects the torque developed on the blades and thus structural loading. The resulting pressures are applied to a quasi-static structural model and good agreement is obtained with experimental strain gauge data.

Finite element simulation of thunderstorm electrodynamics in the proximity of the storm

NASA Technical Reports Server (NTRS)

Baginski, Michael Edward

1988-01-01

Observations of electric fields, Maxwell current density, and air conductivity over thunderstorms were presented. The measurements were obtained using electric field mils and conductivity probes installed on a U2 aircraft as the aircraft passed approximately directly over an active thunderstorm at an altitude of 18 to 20 km. Accurate electrical observations of this type are rare and provide important information to those involved in numerically modeling a thunderstorm. A preliminary set of computer simulations based on this data were conducted and are described. The simulations show good agreement with measurements and are used to infer the thundercloud's charging current and amount of charge exchanged per flash.

A Wsbnd Ne interatomic potential for simulation of neon implantation in tungsten

NASA Astrophysics Data System (ADS)

Backman, Marie; Juslin, Niklas; Huang, Guiyang; Wirth, Brian D.

2016-08-01

An interatomic pair potential for Wsbnd Ne is developed for atomistic molecular dynamics simulations of neon implantation in tungsten. The new potential predicts point defect energies and binding energies of small clusters that are in good agreement with electronic structure calculations. Molecular dynamics simulations of small neon clusters in tungsten show that trap mutation, in which an interstitial neon cluster displaces a tungsten atom from its lattice site, occurs for clusters of three or more neon atoms. However, near a free surface, trap mutation can occur at smaller sizes, including even a single neon interstitial in close proximity to a (100) or (110) surface.

Solubility of methane in water: the significance of the methane-water interaction potential.

PubMed

Konrad, Oliver; Lankau, Timm

2005-12-15

The influence of the methane-water interaction potential on the value of the Henry constant obtained from molecular dynamics simulations was investigated. The SPC, SPC/E, MSPC/E, and TIP3P potentials were used to describe water and the OPLS-UA and TraPPE potentials for methane. Nonbonding interactions between unlike atoms were calculated both with one of four mixing rules and with our new methane-water interaction potential. The Henry constants obtained from simulations using any of the mixing rules differed significantly from the experimental ones. Good agreement between simulation and experiment was achieved with the new potential over the whole temperature range.

Simulation of transverse modes with their intrinsic Landau damping for bunched beams in the presence of space charge

DOE PAGES

Macridin, Alexandru; Burov, Alexey; Stern, Eric; ...

2015-07-22

Transverse dipole modes in bunches with space charge are simulated using the synergia accelerator modeling package and analyzed with dynamic mode decomposition. The properties of the first three space charge modes, including their shape, damping rates, and tune shifts are described over the entire range of space charge strength. As a result, the intrinsic Landau damping predicted and estimated in 2009 by one of the authors is confirmed with a reasonable scaling factor of ≃2.4. For the KV distribution, very good agreement with PATRIC simulations performed by Kornilov and Boine-Frankenheim is obtained.

Comparison of a 3-D DEM simulation with MRI data

NASA Astrophysics Data System (ADS)

Ng, Tang-Tat; Wang, Changming

2001-04-01

This paper presents a comparison of a granular material studied experimentally and numerically. Simple shear tests were performed inside the magnetic core of magnetic resonance imaging (MRI) equipment. Spherical pharmaceutical pills were used as the granular material, with each pill's centre location determined by MRI. These centre locations in the initial assembly were then used as the initial configuration in the numerical simulation using the discrete element method. The contact properties between pharmaceutical pills used in the numerical simulation were obtained experimentally. The numerical predication was compared with experimental data at both macroscopic and microscopic levels. Good agreement was found at both levels.

Experimental demonstration of a quantum annealing algorithm for the traveling salesman problem in a nuclear-magnetic-resonance quantum simulator

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

Chen Hongwei; High Magnetic Field Laboratory, Hefei Institutes of Physical Science, Chinese Academy of Sciences, Hefei 230031; Kong Xi

The method of quantum annealing (QA) is a promising way for solving many optimization problems in both classical and quantum information theory. The main advantage of this approach, compared with the gate model, is the robustness of the operations against errors originated from both external controls and the environment. In this work, we succeed in demonstrating experimentally an application of the method of QA to a simplified version of the traveling salesman problem by simulating the corresponding Schroedinger evolution with a NMR quantum simulator. The experimental results unambiguously yielded the optimal traveling route, in good agreement with the theoretical prediction.

FDTD method for laser absorption in metals for large scale problems.

PubMed

Deng, Chun; Ki, Hyungson

2013-10-21

The FDTD method has been successfully used for many electromagnetic problems, but its application to laser material processing has been limited because even a several-millimeter domain requires a prohibitively large number of grids. In this article, we present a novel FDTD method for simulating large-scale laser beam absorption problems, especially for metals, by enlarging laser wavelength while maintaining the material's reflection characteristics. For validation purposes, the proposed method has been tested with in-house FDTD codes to simulate p-, s-, and circularly polarized 1.06 μm irradiation on Fe and Sn targets, and the simulation results are in good agreement with theoretical predictions.

Optimum Design of Anti-Siphon Device used to Prevent Cerebrospinal Fluid from Overdraining

NASA Astrophysics Data System (ADS)

Jang, Jong Yun; Lee, Chong Sun; Suh, Chang Min

The present study investigated design parameters of an anti-siphon device used with shunt valves to treat patients with hydrocephalus. Structural analyses were performed to understand roles of design variables and optimize performance of the diaphragm-type anti-siphon device (hereafter referred to as the ASD). Experiments were performed on the lab-made product and showed good agreements with the numerical simulations. Using the simulations, we were able to design a more physiological ASD which gave equal opening pressures in both supine and upright postures. Tissue encapsulization phenomenon was also simulated and the results indicated underdrainage of CSF in the upright position of the patient.

A diabatic circulation two-dimensional model with photochemistry - Simulations of ozone and long-lived tracers with surface sources

NASA Technical Reports Server (NTRS)

Stordal, F.; Isaksen, I. S. A.; Horntveth, K.

1985-01-01

Numerous studies have been concerned with the possibility of a reduction of the stratospheric ozone layer. Such a reduction could lead to an enhanced penetration of ultraviolet (UV) radiation to the ground, and, as a result, to damage in the case of several biological processes. It is pointed out that the distributions of many trace gases, such as ozone, are governed in part by transport processes. The present investigation presents a two-dimensional photochemistry-transport model using the residual circulation. The global distribution of both ozone and components with ground sources computed in this model is in good agreement with the observations even though slow diffusion is adopted. The agreement is particularly good in the Northern Hemisphere. The results provide additional support for the idea that tracer transport in the stratosphere is mainly of advective nature.

Finite element modeling of mitral leaflet tissue using a layered shell approximation

PubMed Central

Ratcliffe, Mark B.; Guccione, Julius M.

2012-01-01

The current study presents a finite element model of mitral leaflet tissue, which incorporates the anisotropic material response and approximates the layered structure. First, continuum mechanics and the theory of layered composites are used to develop an analytical representation of membrane stress in the leaflet material. This is done with an existing anisotropic constitutive law from literature. Then, the concept is implemented in a finite element (FE) model by overlapping and merging two layers of transversely isotropic membrane elements in LS-DYNA, which homogenizes the response. The FE model is then used to simulate various biaxial extension tests and out-of-plane pressure loading. Both the analytical and FE model show good agreement with experimental biaxial extension data, and show good mutual agreement. This confirms that the layered composite approximation presented in the current study is able to capture the exponential stiffening seen in both the circumferential and radial directions of mitral leaflets. PMID:22971896

THE AB INITIO CALCULATION OF THE DYNAMICAL AND THE THERMODYNAMIC PROPERTIES OF THE ZINC-BLENDE GaX (X=N, P, As AND Sb)

NASA Astrophysics Data System (ADS)

Bouhadda, Y.; Bentabet, A.; Fenineche, N. E.; Boudouma, Y.

2012-12-01

By this work, we aim to study the dynamical and the thermodynamic properties of the zinc-blende GaX (X = N, P, As and Sb) using the Ab initio simulation method. Indeed, we studied the lattice dynamics, the constant-volume specific heat (Cv), the internal energy (U), the entropy (S) and the free energy (F). The observed differences between the properties of GaX elements were discussed. Our results and the available literature data (theoretical and experimental) seems to be in good agreement. Moreover, Cv, U, F and S were calculated by using the harmonic approximation in the calculation of the dynamic lattice vibration. The good agreement between our results of both the phonon frequency, the constant-volume specific heat and the experimental data allows us to conclude that our results of S, U and F of GaX were well predicted.

New Equation of State Models for Hydrodynamic Applications

NASA Astrophysics Data System (ADS)

Young, David A.; Barbee, Troy W., III; Rogers, Forrest J.

1997-07-01

Accurate models of the equation of state of matter at high pressures and temperatures are increasingly required for hydrodynamic simulations. We have developed two new approaches to accurate EOS modeling: 1) ab initio phonons from electron band structure theory for condensed matter and 2) the ACTEX dense plasma model for ultrahigh pressure shocks. We have studied the diamond and high pressure phases of carbon with the ab initio model and find good agreement between theory and experiment for shock Hugoniots, isotherms, and isobars. The theory also predicts a comprehensive phase diagram for carbon. For ultrahigh pressure shock states, we have studied the comparison of ACTEX theory with experiments for deuterium, beryllium, polystyrene, water, aluminum, and silicon dioxide. The agreement is good, showing that complex multispecies plasmas are treated adequately by the theory. These models will be useful in improving the numerical EOS tables used by hydrodynamic codes.

A Comparison of Carbon Dioxide Elimination Measurements Between a Portable Indirect Calorimeter and Volumetric Capnography Monitor: An In Vitro Simulation.

PubMed

Smallwood, Craig D; Martinez, Enid E; Mehta, Nilesh M

2016-03-01

Gas exchange measurements for carbon dioxide elimination (V̇CO2 ) and oxygen consumption (V̇O2 ) have been used to derive resting energy expenditure and guide energy prescription. Volumetric capnography is used in intensive care units and provides V̇CO2 measurements that could be used for titrating respiratory and nutritional support. We have recently suggested that measuring V̇CO2 may be sufficient to obtain a reasonable estimate of energy expenditure. However, data describing the accuracy of gas exchange measurement devices are limited. We used an in vitro simulation model to test the accuracy of gas exchange measurements by 2 devices: the CCM Express indirect calorimeter and the NM3, a volumetric capnography monitor. A Huszczuk gas injection system combined with a high-fidelity lung simulator was used to simulate V̇O2 and V̇CO2 values in the pediatric and adult range. Bland-Altman analysis was used to examine the agreement between the measured and simulated values across a range of tidal volumes and gas exchange values. Additionally, agreement between the 2 devices was examined. During the adult simulation with the CCM Express, the mean bias (95% CI) for V̇CO2 values was -12.6% (-16.4 to -8.8%) and -17.5% (-19.9 to -15.1%) for V̇O2 values. For the pediatric simulation with the CCM Express, mean bias for V̇O2 was -14.7% (-16.4 to -13.0%) and V̇CO2 was -10.9% (-13.5 to -8.3%). For the adult and pediatric simulations with the NM3, the bias for V̇CO2 was -8.2% (-15.7 to -0.7%) and -8.3% (-19.4 to -2.8%), respectively. Between the 2 devices, the mean bias was -4.4% (-10.2 to 1.3%) and -2.3% (-11.4 to 6.8%) for the adult and pediatric V̇CO2 simulations, respectively. Currently available portable gas exchange monitors demonstrated acceptable agreement with reference V̇O2 and V̇CO2 values in an in vitro simulation. The devices demonstrated good agreement with each other. Copyright © 2016 by Daedalus Enterprises.

Distribution of aerosolized particles in healthy and emphysematous rat lungs: comparison between experimental and numerical studies.

PubMed

Oakes, Jessica M; Marsden, Alison L; Grandmont, Céline; Darquenne, Chantal; Vignon-Clementel, Irene E

2015-04-13

In silico models of airflow and particle deposition in the lungs are increasingly used to determine the therapeutic or toxic effects of inhaled aerosols. While computational methods have advanced significantly, relatively few studies have directly compared model predictions to experimental data. Furthermore, few prior studies have examined the influence of emphysema on particle deposition. In this work we performed airflow and particle simulations to compare numerical predictions to data from our previous aerosol exposure experiments. Employing an image-based 3D rat airway geometry, we first compared steady flow simulations to coupled 3D-0D unsteady simulations in the healthy rat lung. Then, in 3D-0D simulations, the influence of emphysema was investigated by matching disease location to the experimental study. In both the healthy unsteady and steady simulations, good agreement was found between numerical predictions of aerosol delivery and experimental deposition data. However, deposition patterns in the 3D geometry differed between the unsteady and steady cases. On the contrary, satisfactory agreement was not found between the numerical predictions and experimental data for the emphysematous lungs. This indicates that the deposition rate downstream of the 3D geometry is likely proportional to airflow delivery in the healthy lungs, but not in the emphysematous lungs. Including small airway collapse, variations in downstream airway size and tissue properties, and tracking particles throughout expiration may result in a more favorable agreement in future studies. Copyright © 2015 Elsevier Ltd. All rights reserved.

Blinded evaluation of interrater reliability of an operative competency assessment tool for direct laryngoscopy and rigid bronchoscopy.

PubMed

Ishman, Stacey L; Benke, James R; Johnson, Kaalan Erik; Zur, Karen B; Jacobs, Ian N; Thorne, Marc C; Brown, David J; Lin, Sandra Y; Bhatti, Nasir; Deutsch, Ellen S

2012-10-01

OBJECTIVES To confirm interrater reliability using blinded evaluation of a skills-assessment instrument to assess the surgical performance of resident and fellow trainees performing pediatric direct laryngoscopy and rigid bronchoscopy in simulated models. DESIGN Prospective, paired, blinded observational validation study. SUBJECTS Paired observers from multiple institutions simultaneously evaluated residents and fellows who were performing surgery in an animal laboratory or using high-fidelity manikins. The evaluators had no previous affiliation with the residents and fellows and did not know their year of training. INTERVENTIONS One- and 2-page versions of an objective structured assessment of technical skills (OSATS) assessment instrument composed of global and a task-specific surgical items were used to evaluate surgical performance. RESULTS Fifty-two evaluations were completed by 17 attending evaluators. The instrument agreement for the 2-page assessment was 71.4% when measured as a binary variable (ie, competent vs not competent) (κ = 0.38; P = .08). Evaluation as a continuous variable revealed a 42.9% percentage agreement (κ = 0.18; P = .14). The intraclass correlation was 0.53, considered substantial/good interrater reliability (69% reliable). For the 1-page instrument, agreement was 77.4% when measured as a binary variable (κ = 0.53, P = .0015). Agreement when evaluated as a continuous measure was 71.0% (κ = 0.54, P < .001). The intraclass correlation was 0.73, considered high interrater reliability (85% reliable). CONCLUSIONS The OSATS assessment instrument is an effective tool for evaluating surgical performance among trainees with acceptable interrater reliability in a simulator setting. Reliability was good for both the 1- and 2-page OSATS checklists, and both serve as excellent tools to provide immediate formative feedback on operational competency.

Molecular dynamics simulation study of solvent effects on conformation and dynamics of polyethylene oxide and polypropylene oxide chains in water and in common organic solvents.

PubMed

Hezaveh, Samira; Samanta, Susruta; Milano, Giuseppe; Roccatano, Danilo

2012-03-28

In this paper, the conformation and dynamics properties of polyethylene oxide (PEO) and polypropylene oxide (PPO) polymer chains at 298 K have been studied in the melt and at infinite dilution condition in water, methanol, chloroform, carbon tetrachloride, and n-heptane using molecular dynamics simulations. The calculated density of PEO melt with chain lengths of n = 2, 3, 4, 5 and, for PPO, n = 7 are in good agreement with the available experimental data. The conformational properties of PEO and PPO show an increasing gauche preference for the O-C-C-O dihedral in the following order water>methanol>chloroform>carbon tetrachloride = n-heptane. On the contrary, the preference for trans conformation has a maximum in carbon tetrachloride and n-heptane followed in the order by chloroform, methanol, and water. The PEO conformational preferences are in qualitative agreement with results of NMR studies. PEO chains formed different types of hydrogen bonds with polar solvent molecules. In particular, the occurrence of bifurcated hydrogen bonding in chloroform was also observed. Radii of gyration of PEO chains of length larger than n = 9 monomers showed a good agreement with light scattering data in water and in methanol. For the shorter chains the observed deviations are probably due to the enhanced hydrophobic effects caused by the terminal methyl groups. For PEO the fitting of end-to-end distance distributions with the semi-flexible chain model at 298 K provided persistence lengths of 0.375 and 0.387 nm in water and methanol, respectively. Finally, the radius of gyration of Pluronic P85 turned out to be 2.25 ± 0.4 nm at 293 K in water in agreement with experimental data.

Molecular dynamics simulation study of solvent effects on conformation and dynamics of polyethylene oxide and polypropylene oxide chains in water and in common organic solvents

NASA Astrophysics Data System (ADS)

Hezaveh, Samira; Samanta, Susruta; Milano, Giuseppe; Roccatano, Danilo

2012-03-01

In this paper, the conformation and dynamics properties of polyethylene oxide (PEO) and polypropylene oxide (PPO) polymer chains at 298 K have been studied in the melt and at infinite dilution condition in water, methanol, chloroform, carbon tetrachloride, and n-heptane using molecular dynamics simulations. The calculated density of PEO melt with chain lengths of n = 2, 3, 4, 5 and, for PPO, n = 7 are in good agreement with the available experimental data. The conformational properties of PEO and PPO show an increasing gauche preference for the O-C-C-O dihedral in the following order water>methanol>chloroform>carbon tetrachloride = n-heptane. On the contrary, the preference for trans conformation has a maximum in carbon tetrachloride and n-heptane followed in the order by chloroform, methanol, and water. The PEO conformational preferences are in qualitative agreement with results of NMR studies. PEO chains formed different types of hydrogen bonds with polar solvent molecules. In particular, the occurrence of bifurcated hydrogen bonding in chloroform was also observed. Radii of gyration of PEO chains of length larger than n = 9 monomers showed a good agreement with light scattering data in water and in methanol. For the shorter chains the observed deviations are probably due to the enhanced hydrophobic effects caused by the terminal methyl groups. For PEO the fitting of end-to-end distance distributions with the semi-flexible chain model at 298 K provided persistence lengths of 0.375 and 0.387 nm in water and methanol, respectively. Finally, the radius of gyration of Pluronic P85 turned out to be 2.25 ± 0.4 nm at 293 K in water in agreement with experimental data.

Vertical Profiles of Latent Heat Release and Their Retrieval for TOGA COARE Convective Systems Using a Cloud Resolving Model, SSM/I, and Ship-borne Radar Data

NASA Technical Reports Server (NTRS)

Tao, Wei-Kuo; Lang, S.; Simpson, J.; Olson, W. S.; Johnson, D.; Ferrier, B.; Kummerow, C.; Adler, R.

1999-01-01

Latent heating profiles associated with three (TOGA COARE) Tropical Ocean and Global Atmosphere Coupled Ocean Atmosphere Response Experiment active convective episodes (December 10-17 1992; December 19-27 1992; and February 9-13 1993) are examined using the Goddard Cumulus Ensemble (GCE) Model and retrieved by using the Goddard Convective and Stratiform Heating (CSH) algorithm . The following sources of rainfall information are input into the CSH algorithm: Special Sensor Microwave Imager (SSM/1), Radar and the GCE model. Diagnostically determined latent heating profiles calculated using 6 hourly soundings are used for validation. The GCE model simulated rainfall and latent heating profiles are in excellent agreement with those estimated by soundings. In addition, the typical convective and stratiform heating structures (or shapes) are well captured by the GCE model. Radar measured rainfall is smaller than that both estimated by the GCE model and SSM/I in all three different COARE IFA periods. SSM/I derived rainfall is more than the GCE model simulated for the December 19-27 and February 9-13 periods, but is in excellent agreement with the GCE model for the December 10-17 period. The GCE model estimated stratiform amount is about 50% for December 19-27, 42% for December 11-17 and 56% for the February 9-13 case. These results are consistent with large-scale analyses. The accurate estimates of stratiform amount is needed for good latent heating retrieval. A higher (lower) percentage of stratiform rain can imply a maximum heating rate at a higher (lower) altitude. The GCE model always simulates more stratiform rain (10 to 20%) than the radar for all three convective episodes. SSM/I derived stratiform amount is about 37% for December 19-27, 48% for December 11-17 and 41% for the February 9-13 case. Temporal variability of CSH algorithm retrieved latent heating profiles using either GCE model simulated or radar estimated rainfall and stratiform amount is in good agreement with that diagnostically determined for all three periods. However, less rainfall and a smaller stratiform percentage estimated by radar resulted in a weaker (underestimated) latent heating profile and a lower maximum latent heating level compared to those determined diagnostically. Rainfall information from SSM/I can not retrieve individual convective events due to poor temporal sampling. Nevertheless, this study suggests that a good 4r, rainfall retrieval from SSM/I for a convective event always leads to a good latent heating retrieval. Sensitivity testing has been performed and the results indicate that the SSM/I derived time averaged stratiform amount may be underestimated for December 19-27. Time averaged heating profiles derived from SSM/I, however, are not in bad agreement with those derived by soundings for the December 10-17 convective period. The heating retrievals may be more accurate for longer time scales provided there is no bias in the sampling.

Modeling of optical mirror and electromechanical behavior

NASA Astrophysics Data System (ADS)

Wang, Fang; Lu, Chao; Liu, Zishun; Liu, Ai Q.; Zhang, Xu M.

2001-10-01

This paper presents finite element (FE) simulation and theoretical analysis of novel MEMS fiber-optical switches actuated by electrostatic attraction. FE simulation for the switches under static and dynamic loading are first carried out to reveal the mechanical characteristics of the minimum or critical switching voltages, the natural frequencies, mode shapes and response under different levels of electrostatic attraction load. To validate the FE simulation results, a theoretical (or analytical) model is then developed for one specific switch, i.e., Plate_40_104. Good agreement is found between the FE simulation and the analytical results. From both FE simulation and theoretical analysis, the critical switching voltage for Plate_40_104 is derived to be 238 V for the switching angel of 12 degree(s). The critical switching on and off times are 431 microsecond(s) and 67 microsecond(s) , respectively. The present study not only develops good FE and analytical models, but also demonstrates step by step a method to simplify a real optical switch structure with reference to the FE simulation results for analytical purpose. With the FE and analytical models, it is easy to obtain any information about the mechanical behaviors of the optical switches, which are helpful in yielding optimized design.

Franck-Condon Simulations including Anharmonicity of the Ã(1)A''-X̃(1)A' Absorption and Single Vibronic Level Emission Spectra of HSiCl and DSiCl.

PubMed

Mok, Daniel W K; Lee, Edmond P F; Chau, Foo-Tim; Dyke, John M

2009-03-10

RCCSD(T) and/or CASSCF/MRCI calculations have been carried out on the X̃(1)A' and Ã(1)A'' states of HSiCl employing basis sets of up to the aug-cc-pV5Z quality. Contributions from core correlation and extrapolation to the complete basis set limit were included in determining the computed equilibrium geometrical parameters and relative electronic energy of these two states of HSiCl. Franck-Condon factors which include allowance for anharmonicity and Duschinsky rotation between these two states of HSiCl and DSiCl were calculated employing RCCSD(T) and CASSCF/MRCI potential energy functions, and were used to simulate the Ã(1)A'' ← X̃(1)A' absorption and Ã(1)A'' → X̃(1)A' single vibronic level (SVL) emission spectra of HSiCl and DSiCl. Simulated absorption and experimental LIF spectra, and simulated and observed Ã(1)A''(0,0,0) → X̃(1)A' SVL emission spectra, of HSiCl and DSiCl are in very good agreement. However, agreement between simulated and observed Ã(1)A''(0,1,0) → X̃(1)A' and Ã(1)A''(0,2,1) → X̃(1)A' SVL emission spectra of DSiCl is not as good. Preliminary calculations on low-lying excited states of HSiCl suggest that vibronic interaction between low-lying vibrational levels of the Ã(1)A'' state and highly excited vibrational levels of the ã(3)A'' is possible. Such vibronic interaction may change the character of the low-lying vibrational levels of the Ã(1)A'' state, which would lead to perturbation in the SVL emission spectra from these vibrational levels.

Monte Carlo Simulation of X-Ray Spectra in Mammography and Contrast-Enhanced Digital Mammography Using the Code PENELOPE

NASA Astrophysics Data System (ADS)

Cunha, Diego M.; Tomal, Alessandra; Poletti, Martin E.

2013-04-01

In this work, the Monte Carlo (MC) code PENELOPE was employed for simulation of x-ray spectra in mammography and contrast-enhanced digital mammography (CEDM). Spectra for Mo, Rh and W anodes were obtained for tube potentials between 24-36 kV, for mammography, and between 45-49 kV, for CEDM. The spectra obtained from the simulations were analytically filtered to correspond to the anode/filter combinations usually employed in each technique (Mo/Mo, Rh/Rh and W/Rh for mammography and Mo/Cu, Rh/Cu and W/Cu for CEDM). For the Mo/Mo combination, the simulated spectra were compared with those obtained experimentally, and for spectra for the W anode, with experimental data from the literature, through comparison of distribution shape, average energies, half-value layers (HVL) and transmission curves. For all combinations evaluated, the simulated spectra were also compared with those provided by different models from the literature. Results showed that the code PENELOPE provides mammographic x-ray spectra in good agreement with those experimentally measured and those from the literature. The differences in the values of HVL ranged between 2-7%, for anode/filter combinations and tube potentials employed in mammography, and they were less than 5% for those employed in CEDM. The transmission curves for the spectra obtained also showed good agreement compared to those computed from reference spectra, with average relative differences less than 12% for mammography and CEDM. These results show that the code PENELOPE can be a useful tool to generate x-ray spectra for studies in mammography and CEDM, and also for evaluation of new x-ray tube designs and new anode materials.

Simulation of nonlinear propagation of biomedical ultrasound using PZFlex and the KZK Texas code

NASA Astrophysics Data System (ADS)

Qiao, Shan; Jackson, Edward; Coussios, Constantin-C.; Cleveland, Robin

2015-10-01

In biomedical ultrasound nonlinear acoustics can be important in both diagnostic and therapeutic applications and robust simulations tools are needed in the design process but also for day-to-day use such as treatment planning. For most biomedical application the ultrasound sources generate focused sound beams of finite amplitude. The KZK equation is a common model as it accounts for nonlinearity, absorption and paraxial diffraction and there are a number of solvers available, primarily developed by research groups. We compare the predictions of the KZK Texas code (a finite-difference time-domain algorithm) to an FEM-based commercial software, PZFlex. PZFlex solves the continuity equation and momentum conservation equation with a correction for nonlinearity in the equation of state incorporated using an incrementally linear, 2nd order accurate, explicit algorithm in time domain. Nonlinear ultrasound beams from two transducers driven at 1 MHz and 3.3 MHz respectively were simulated by both the KZK Texas code and PZFlex, and the pressure field was also measured by a fibre-optic hydrophone to validate the models. Further simulations were carried out a wide range of frequencies. The comparisons showed good agreement for the fundamental frequency for PZFlex, the KZK Texas code and the experiments. For the harmonic components, the KZK Texas code was in good agreement with measurements but PZFlex underestimated the amplitude: 32% for the 2nd harmonic and 66% for the 3rd harmonic. The underestimation of harmonics by PZFlex was more significant when the fundamental frequency increased. Furthermore non-physical oscillations in the axial profile of harmonics occurred in the PZFlex results when the amplitudes were relatively low. These results suggest that careful benchmarking of nonlinear simulations is important.

Simulation of nonlinear propagation of biomedical ultrasound using PZFlex and the KZK Texas code

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

Qiao, Shan, E-mail: shan.qiao@eng.ox.ac.uk; Jackson, Edward; Coussios, Constantin-C

In biomedical ultrasound nonlinear acoustics can be important in both diagnostic and therapeutic applications and robust simulations tools are needed in the design process but also for day-to-day use such as treatment planning. For most biomedical application the ultrasound sources generate focused sound beams of finite amplitude. The KZK equation is a common model as it accounts for nonlinearity, absorption and paraxial diffraction and there are a number of solvers available, primarily developed by research groups. We compare the predictions of the KZK Texas code (a finite-difference time-domain algorithm) to an FEM-based commercial software, PZFlex. PZFlex solves the continuity equationmore » and momentum conservation equation with a correction for nonlinearity in the equation of state incorporated using an incrementally linear, 2nd order accurate, explicit algorithm in time domain. Nonlinear ultrasound beams from two transducers driven at 1 MHz and 3.3 MHz respectively were simulated by both the KZK Texas code and PZFlex, and the pressure field was also measured by a fibre-optic hydrophone to validate the models. Further simulations were carried out a wide range of frequencies. The comparisons showed good agreement for the fundamental frequency for PZFlex, the KZK Texas code and the experiments. For the harmonic components, the KZK Texas code was in good agreement with measurements but PZFlex underestimated the amplitude: 32% for the 2nd harmonic and 66% for the 3rd harmonic. The underestimation of harmonics by PZFlex was more significant when the fundamental frequency increased. Furthermore non-physical oscillations in the axial profile of harmonics occurred in the PZFlex results when the amplitudes were relatively low. These results suggest that careful benchmarking of nonlinear simulations is important.« less

A new design of an S/X dual band circular slot antenna for radar applications.

PubMed

Ghnimi, Said; Wali, Rawia; Gharsallh, Ali; Razban, Tchanguiz

2013-01-01

A novel design of dual-band slot antenna with a circular patch for radar applications is presented and studied. It is fed by a micro-strip line and built on a FR-4 substrate with a whole size of 18 x 30 mm2. A dual band printed antenna is created by introducing slots on the radiating element. By this, two bandwidth, covering C and X band, are achieved. In order to obtain a good fundamental antenna design, the initial studies were carried out theoretically, using CST Microwave Studio simulation software. In this case, the frequency range at return loss < 10 dB is 5.24 - 6.16 GHz for low frequency and is 7.9 -11.7 GHz for high frequency. In addition, the proposed antenna has good radiation characteristics and stable gains over the whole operating bands. A prototype of antenna is fabricated and tested. Experimental data show good agreement between simulated and measured results.

An approximate inverse scattering technique for reconstructing blockage profiles in water pipelines using acoustic transients.

PubMed

Jing, Liwen; Li, Zhao; Wang, Wenjie; Dubey, Amartansh; Lee, Pedro; Meniconi, Silvia; Brunone, Bruno; Murch, Ross D

2018-05-01

An approximate inverse scattering technique is proposed for reconstructing cross-sectional area variation along water pipelines to deduce the size and position of blockages. The technique allows the reconstructed blockage profile to be written explicitly in terms of the measured acoustic reflectivity. It is based upon the Born approximation and provides good accuracy, low computational complexity, and insight into the reconstruction process. Numerical simulations and experimental results are provided for long pipelines with mild and severe blockages of different lengths. Good agreement is found between the inverse result and the actual pipe condition for mild blockages.

Integrated patch and slot array antenna for terahertz quantum cascade lasers at 4.7 THz

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

Bonzon, C., E-mail: bonzonc@phys.ethz.ch; Benea Chelmus, I. C.; Ohtani, K.

2014-04-21

Our work presents a slot and a patch array antenna at the front facet of a 4.7 THz quantum cascade laser as extractor, decreasing the facet reflectivity down to 2.6%. The resulting output power increases by a factor 2 and the slope efficiency by a factor 4. The simulated and the measured far-fields are in good agreement.

Variation in the Helical Structure of Native Collagen

DTIC Science & Technology

2014-02-24

unsampled molecular transform of the sample (non-crystalline diffraction arising from the helical symmetry), these patterns also contain Bragg peaks...tissues may be treated as analogous to that from a single macromolecular crystal. Except that it arises from many fibrils within the sample , giving rise...density maps, constructed from experimentally determined phases and observed amplitudes, showed good agreement. The observed diffraction and the simulated

LETTER TO THE EDITOR: Mixed population Minority Game with generalized strategies

NASA Astrophysics Data System (ADS)

Jefferies, P.; Hart, M.; Johnson, N. F.; Hui, P. M.

2000-11-01

We present a quantitative theory, based on crowd effects, for the market volatility in a Minority Game played by a mixed population. Below a critical concentration of generalized strategy players, we find that the volatility in the crowded regime remains above the random coin-toss value regardless of the `temperature' controlling strategy use. Our theory yields good agreement with numerical simulations.

Forward flight effects on broadband shock associated noise of supersonic jets

NASA Technical Reports Server (NTRS)

Tam, Christopher K. W.

1989-01-01

The stochastic model theory of TAM (1987, 1989) for broadband shock associated noise was extended to include the effects of forward flight. The theory was applied to the forward flight simulation experiments of Norum and Shearin (1984, 1986, and 1988). Good agreement is found between calculated and measured far-field noise spectra over the flight Mach number range of 0.0 to 0.4.

The lattice Boltzmann method and the problem of turbulence

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

Djenidi, L.

2015-03-10

This paper reports a brief review of numerical simulations of homogeneous isotopic turbulence (HIT) using the lattice Boltzmann method (LBM). The LBM results shows that the details of HIT are well captured and in agreement with existing data. This clearly indicates that the LBM is as good as current Navier-Stokes solvers and is very much adequate for investigating the problem of turbulence.

Simulation and experimental analysis of nanoindentation and mechanical properties of amorphous NiAl alloys.

PubMed

Wang, Chih-Hao; Fang, Te-Hua; Cheng, Po-Chien; Chiang, Chia-Chin; Chao, Kuan-Chi

2015-06-01

This paper used numerical and experimental methods to investigate the mechanical properties of amorphous NiAl alloys during the nanoindentation process. A simulation was performed using the many-body tight-binding potential method. Temperature, plastic deformation, elastic recovery, and hardness were evaluated. The experimental method was based on nanoindentation measurements, allowing a precise prediction of Young's modulus and hardness values for comparison with the simulation results. The indentation simulation results showed a significant increase of NiAl hardness and elastic recovery with increasing Ni content. Furthermore, the results showed that hardness and Young's modulus increase with increasing Ni content. The simulation results are in good agreement with the experimental results. Adhesion test of amorphous NiAl alloys at room temperature is also described in this study.

The Simulator Development for RDE Reactor

NASA Astrophysics Data System (ADS)

Subekti, Muhammad; Bakhri, Syaiful; Sunaryo, Geni Rina

2018-02-01

BATAN is proposing the construction of experimental power reactor (RDE reactor) for increasing the public acceptance on NPP development plan, proofing the safety level of the most advanced reactor by performing safety demonstration on the accidents such as Chernobyl and Fukushima, and owning the generation fourth (G4) reactor technology. For owning the reactor technology, the one of research activities is RDE’s simulator development that employing standard equation. The development utilizes standard point kinetic and thermal equation. The examination of the simulator carried out comparison in which the simulation’s calculation result has good agreement with assumed parameters and ChemCAD calculation results. The transient simulation describes the characteristic of the simulator to respond the variation of power increase of 1.5%/min, 2.5%/min, and 3.5%/min.

Validation of the CALSPAN gross-motion-simulation code with actually occurring injury patterns in aircraft accidents.

PubMed

Ballo, J M; Dunne, M J; McMeekin, R R

1978-01-01

Digital simulation of aircraft-accident kinematics has heretofore been used almost exclusively as a design tool to explore structural load limits, precalculate decelerative forces at various cabin stations, and describe the effect of protective devices in the crash environment. In an effort to determine the value of digital computer simulation of fatal aircraft accidents, a fatality involving an ejection-system failure (out-of-envelope ejection) was modeled, and the injuries actually incurred were compared to those predicted; good agreement was found. The simulation of fatal aircraft accidents is advantageous because of a well-defined endpoint (death), lack of therapeutic intervention, and a static anatomic situation that can be minutely investigated. Such simulation techniques are a useful tool in the study of experimental trauma.

Comparison of JET AVDE disruption data with M3D simulations and implications for ITER

DOE PAGES

Strauss, H.; Joffrin, E.; Riccardo, V.; ...

2017-10-02

Nonlinear 3D MHD asymmetric vertical displacement disruption simulations have been performed using JET equilibrium reconstruction initial data. There were several experimentally measured quantities compared with the simulation. These include vertical displacement, halo current, toroidal current asymmetry, and toroidal rotation. The experimental data and the simulations are in reasonable agreement. Also compared was the correlation of the toroidal current asymmetry and the vertical displacement asymmetry. The Noll relation between asymmetric wall force and vertical current moment is verified in the simulations. Also verified is the toroidal flux asymmetry. Though, JET is a good predictor of ITER disruption behavior, JET and ITERmore » can be in different parameter regimes, and extrapolating from JET data can overestimate the ITER wall force.« less

Comparison of JET AVDE disruption data with M3D simulations and implications for ITER

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

Strauss, H.; Joffrin, E.; Riccardo, V.

Nonlinear 3D MHD asymmetric vertical displacement disruption simulations have been performed using JET equilibrium reconstruction initial data. There were several experimentally measured quantities compared with the simulation. These include vertical displacement, halo current, toroidal current asymmetry, and toroidal rotation. The experimental data and the simulations are in reasonable agreement. Also compared was the correlation of the toroidal current asymmetry and the vertical displacement asymmetry. The Noll relation between asymmetric wall force and vertical current moment is verified in the simulations. Also verified is the toroidal flux asymmetry. Though, JET is a good predictor of ITER disruption behavior, JET and ITERmore » can be in different parameter regimes, and extrapolating from JET data can overestimate the ITER wall force.« less

Macroion solutions in the cell model studied by field theory and Monte Carlo simulations.

PubMed

Lue, Leo; Linse, Per

2011-12-14

Aqueous solutions of charged spherical macroions with variable dielectric permittivity and their associated counterions are examined within the cell model using a field theory and Monte Carlo simulations. The field theory is based on separation of fields into short- and long-wavelength terms, which are subjected to different statistical-mechanical treatments. The simulations were performed by using a new, accurate, and fast algorithm for numerical evaluation of the electrostatic polarization interaction. The field theory provides counterion distributions outside a macroion in good agreement with the simulation results over the full range from weak to strong electrostatic coupling. A low-dielectric macroion leads to a displacement of the counterions away from the macroion. © 2011 American Institute of Physics

Efficient simulation of intensity profile of light through subpixel-matched lenticular lens array for two- and four-view auto-stereoscopic liquid-crystal display.

PubMed

Chang, Yia-Chung; Tang, Li-Chuan; Yin, Chun-Yi

2013-01-01

Both an analytical formula and an efficient numerical method for simulation of the accumulated intensity profile of light that is refracted through a lenticular lens array placed on top of a liquid-crystal display (LCD) are presented. The influence due to light refracted through adjacent lens is examined in the two-view and four-view systems. Our simulation results are in good agreement with those obtained by a piece of commercial software, ASAP, but our method is much more efficient. This proposed method allows one to adjust the design parameters and carry out simulation for the performance of a subpixel-matched auto-stereoscopic LCD more efficiently and easily.

Flowfield analysis of helicopter rotor in hover and forward flight based on CFD

NASA Astrophysics Data System (ADS)

Zhao, Qinghe; Li, Xiaodong

2018-05-01

The helicopter rotor field is simulated in hover and forward flight based on Computational Fluid Dynamics(CFD). In hover case only one rotor is simulated with the periodic boundary condition in the rotational coordinate system and the grid is fixed. In the non-lift forward flight case, the total rotor is simulated in inertia coordinate system and the whole grid moves rigidly. The dual-time implicit scheme is applied to simulate the unsteady flowfield on the movement grids. The k – ω turbulence model is employed in order to capture the effects of turbulence. To verify the solver, the flowfield around the Caradonna-Tung rotor is computed. The comparison shows a good agreement between the numerical results and the experimental data.

A Hydrogen Peroxide Hot-Jet Simulator for Wind-Tunnel Tests of Turbojet-Exit Models

NASA Technical Reports Server (NTRS)

Runckel, Jack F.; Swihart, John M.

1959-01-01

A turbojet-engine-exhaust simulator which utilizes a hydrogen peroxide gas generator has been developed for powered-model testing in wind tunnels with air exchange. Catalytic decomposition of concentrated hydrogen peroxide provides a convenient and easily controlled method of providing a hot jet with characteristics that correspond closely to the jet of a gas turbine engine. The problems associated with simulation of jet exhausts in a transonic wind tunnel which led to the selection of a liquid monopropellant are discussed. The operation of the jet simulator consisting of a thrust balance, gas generator, exit nozzle, and auxiliary control system is described. Static-test data obtained with convergent nozzles are presented and shown to be in good agreement with ideal calculated values.

Thermal–hydraulic–mechanical modeling of a large-scale heater test to investigate rock salt and crushed salt behavior under repository conditions for heat-generating nuclear waste

DOE PAGES

Blanco-Martín, Laura; Wolters, Ralf; Rutqvist, Jonny; ...

2016-04-28

The Thermal Simulation for Drift Emplacement heater test is modeled with two simulators for coupled thermal-hydraulic-mechanical processes. Results from the two simulators are in very good agreement. The comparison between measurements and numerical results is also very satisfactory, regarding temperature, drift closure and rock deformation. Concerning backfill compaction, a parameter calibration through inverse modeling was performed due to insufficient data on crushed salt reconsolidation, particularly at high temperatures. We conclude that the two simulators investigated have the capabilities to reproduce the data available, which increases confidence in their use to reliably investigate disposal of heat-generating nuclear waste in saliferous geosystems.

On the Temporal Evolution of Red Sprites, Runaway Theory Versus Data

NASA Technical Reports Server (NTRS)

Yukhimuk, V.; Roussel-Dupre, R. A.; Symbalisty, E. M. D.

1999-01-01

The results of numerical simulations of red sprite discharges, namely the temporal evolutions of optical emissions, are presented and compared with observations. The simulations are done using the recently recalculated runaway avalanche rates. The temporal evolution of these simulations is in good agreement with ground-based photometer and CCD TV camera observations of red sprites. Our model naturally explains the "hairline" of red sprites as a boundary between the region where the intensity of optical emissions associated with runaway breakdown has a maximum and the region where the intensity of optical emissions caused by conventional breakdown and ambient electron heating has a maximum. We also present for the first time simulations of red sprites with a daytime conductivity profile.

Computer Simulations of Resonant Coherent Excitation of Heavy Hydrogen-Like Ions Under Planar Channeling

NASA Astrophysics Data System (ADS)

Babaev, A. A.; Pivovarov, Yu L.

2010-04-01

Resonant coherent excitation (RCE) of relativistic hydrogen-like ions is investigated by computer simulations methods. The suggested theoretical model is applied to the simulations of recent experiments on RCE of 390 MeV/u Ar17+ ions under (220) planar channeling in a Si crystal performed by T.Azuma et al at HIMAC (Tokyo). Theoretical results are in a good agreement with these experimental data and clearly show the appearance of the doublet structure of RCE peaks. The simulations are also extended to greater ion energies in order to predict the new RCE features at the future accelerator facility FAIR OSI and as an example, RCE of II GeV/u U91+ ions is considered in detail.

Thermal–hydraulic–mechanical modeling of a large-scale heater test to investigate rock salt and crushed salt behavior under repository conditions for heat-generating nuclear waste

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

Blanco-Martín, Laura; Wolters, Ralf; Rutqvist, Jonny

The Thermal Simulation for Drift Emplacement heater test is modeled with two simulators for coupled thermal-hydraulic-mechanical processes. Results from the two simulators are in very good agreement. The comparison between measurements and numerical results is also very satisfactory, regarding temperature, drift closure and rock deformation. Concerning backfill compaction, a parameter calibration through inverse modeling was performed due to insufficient data on crushed salt reconsolidation, particularly at high temperatures. We conclude that the two simulators investigated have the capabilities to reproduce the data available, which increases confidence in their use to reliably investigate disposal of heat-generating nuclear waste in saliferous geosystems.

Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation.

PubMed

Paluch, Andrew S; Parameswaran, Sreeja; Liu, Shuai; Kolavennu, Anasuya; Mobley, David L

2015-01-28

We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular models. The present study used molecular dynamics with the General AMBER Force Field to predict the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol solvents. The simulations are able to predict the existence of solubility enhancement and the results are in good agreement with available experimental data. The accuracy of the predictions in addition to the generality of the method suggests that molecular simulations may be a valuable design tool for solvent selection in drug development processes.

Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation

NASA Astrophysics Data System (ADS)

Paluch, Andrew S.; Parameswaran, Sreeja; Liu, Shuai; Kolavennu, Anasuya; Mobley, David L.

2015-01-01

We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular models. The present study used molecular dynamics with the General AMBER Force Field to predict the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol solvents. The simulations are able to predict the existence of solubility enhancement and the results are in good agreement with available experimental data. The accuracy of the predictions in addition to the generality of the method suggests that molecular simulations may be a valuable design tool for solvent selection in drug development processes.

Reflectivity of the atmosphere-inhomogeneous surfaces system Laboratory simulation

NASA Technical Reports Server (NTRS)

Mekler, Y.; Kaufman, Y. J.; Fraser, R. S.

1984-01-01

Theoretical two- and three-dimensional solutions of the radiative transfer equation have been applied to the earth-atmosphere system. Such solutions have not been verified experimentally. A laboratory experiment simulates such a system to test the theory. The atmosphere was simulated by latex spheres suspended in water and the ground by a nonuniform surface, half white and half black. A stable radiation source provided uniform illumination over the hydrosol. The upward radiance along a line orthogonal to the boundary of the two-halves field was recorded for different amounts of the hydrosol. The simulation is a well-defined radiative transfer experiment to test radiative transfer models involving nonuniform surfaces. Good agreement is obtained between the measured and theoretical results.

Equivalent circuit model of Ge/Si separate absorption charge multiplication avalanche photodiode

NASA Astrophysics Data System (ADS)

Wang, Wei; Chen, Ting; Yan, Linshu; Bao, Xiaoyuan; Xu, Yuanyuan; Wang, Guang; Wang, Guanyu; Yuan, Jun; Li, Junfeng

2018-03-01

The equivalent circuit model of Ge/Si Separate Absorption Charge Multiplication Avalanche Photodiode (SACM-APD) is proposed. Starting from the carrier rate equations in different regions of device and considering the influences of non-uniform electric field, noise, parasitic effect and some other factors, the equivalent circuit model of SACM-APD device is established, in which the steady-state and transient current voltage characteristics can be described exactly. In addition, the proposed Ge/Si SACM APD equivalent circuit model is embedded in PSpice simulator. The important characteristics of Ge/Si SACM APD such as dark current, frequency response, shot noise are simulated, the simulation results show that the simulation with the proposed model are in good agreement with the experimental results.

Simulation of moving flat plate with unsteady translational motion using vortex method

NASA Astrophysics Data System (ADS)

Widodo, A. F.; Zuhal, L. R.

2013-10-01

This paper presents simulation of moving flate plate with unsteady translational motion using Lagrangianmeshless numerical simulation named vortex method. The method solves Navier-Stokes equations in term of vorticity. The solving strategy is splitting the equation into diffusion and convection term to be solved separately. The diffusion term is modeled by particles strength exchange(PSE) which is the most accurate of diffusion modeling in vortex method. The convection term that represents transport of particles is calculated by time step integration of velocity. Velocity of particles is natively calculated using Biot-Savart relation but for acceleration, fastmultiple method(FMM) is employed. The simulation is validated experimentally using digital particle image velocimetry(DPIV) and the results give good agreement.

Validation of gyrokinetic simulations with measurements of electron temperature fluctuations and density-temperature phase angles on ASDEX Upgrade

NASA Astrophysics Data System (ADS)

Freethy, S. J.; Görler, T.; Creely, A. J.; Conway, G. D.; Denk, S. S.; Happel, T.; Koenen, C.; Hennequin, P.; White, A. E.; ASDEX Upgrade Team

2018-05-01

Measurements of turbulent electron temperature fluctuation amplitudes, δTe ⊥/Te , frequency spectra, and radial correlation lengths, Lr(Te ⊥) , have been performed at ASDEX Upgrade using a newly upgraded Correlation ECE diagnostic in the range of scales k⊥<1.4 cm-1, kr<3.5 cm-1 ( k⊥ρs<0.28 and krρs<0.7 ). The phase angle between turbulent temperature and density fluctuations, αnT, has also been measured by using an ECE radiometer coupled to a reflectometer along the same line of sight. These quantities are used simultaneously to constrain a set of ion-scale non-linear gyrokinetic turbulence simulations of the outer core (ρtor = 0.75) of a low density, electron heated L-mode plasma, performed using the gyrokinetic simulation code, GENE. The ion and electron temperature gradients were scanned within uncertainties. It is found that gyrokinetic simulations are able to match simultaneously the electron and ion heat flux at this radius within the experimental uncertainties. The simulations were performed based on a reference discharge for which δTe ⊥/Te measurements were available, and Lr(Te ⊥) and αnT were then predicted using synthetic diagnostics prior to measurements in a repeat discharge. While temperature fluctuation amplitudes are overestimated by >50% for all simulations within the sensitivity scans performed, good quantitative agreement is found for Lr(Te ⊥) and αnT. A validation metric is used to quantify the level of agreement of individual simulations with experimental measurements, and the best agreement is found close to the experimental gradient values.

Multiple scattering of 13 and 20 MeV electrons by thin foils: a Monte Carlo study with GEANT, Geant4, and PENELOPE.

PubMed

Vilches, M; García-Pareja, S; Guerrero, R; Anguiano, M; Lallena, A M

2009-09-01

In this work, recent results from experiments and simulations (with EGSnrc) performed by Ross et al. [Med. Phys. 35, 4121-4131 (2008)] on electron scattering by foils of different materials and thicknesses are compared to those obtained using several Monte Carlo codes. Three codes have been used: GEANT (version 3.21), Geant4 (version 9.1, patch03), and PENELOPE (version 2006). In the case of PENELOPE, mixed and fully detailed simulations have been carried out. Transverse dose distributions in air have been obtained in order to compare with measurements. The detailed PENELOPE simulations show excellent agreement with experiment. The calculations performed with GEANT and PENELOPE (mixed) agree with experiment within 3% except for the Be foil. In the case of Geant4, the distributions are 5% narrower compared to the experimental ones, though the agreement is very good for the Be foil. Transverse dose distribution in water obtained with PENELOPE (mixed) is 4% wider than those calculated by Ross et al. using EGSnrc and is 1% narrower than the transverse dose distributions in air, as considered in the experiment. All the codes give a reasonable agreement (within 5%) with the experimental results for all the material and thicknesses studied.

Wall accumulation of bacteria with different motility patterns.

PubMed

Sartori, Paolo; Chiarello, Enrico; Jayaswal, Gaurav; Pierno, Matteo; Mistura, Giampaolo; Brun, Paola; Tiribocchi, Adriano; Orlandini, Enzo

2018-02-01

We systematically investigate the role of different swimming patterns on the concentration distribution of bacterial suspensions confined between two flat walls, by considering wild-type motility Escherichia coli and Pseudomonas aeruginosa, which perform Run and Tumble and Run and Reverse patterns, respectively. The experiments count motile bacteria at different distances from the bottom wall. In agreement with previous studies, an accumulation of motile bacteria close to the walls is observed. Different wall separations, ranging from 100 to 250μm, are tested. The concentration profiles result to be independent on the motility pattern and on the walls' separation. These results are confirmed by numerical simulations, based on a collection of self-propelled dumbbells-like particles interacting only through steric interactions. The good agreement with the simulations suggests that the behavior of the investigated bacterial suspensions is determined mainly by steric collisions and self-propulsion, as well as hydrodynamic interactions.

Electrical double layers and differential capacitance in molten salts from density functional theory

DOE PAGES

Frischknecht, Amalie L.; Halligan, Deaglan O.; Parks, Michael L.

2014-08-05

Classical density functional theory (DFT) is used to calculate the structure of the electrical double layer and the differential capacitance of model molten salts. The DFT is shown to give good qualitative agreement with Monte Carlo simulations in the molten salt regime. The DFT is then applied to three common molten salts, KCl, LiCl, and LiKCl, modeled as charged hard spheres near a planar charged surface. The DFT predicts strong layering of the ions near the surface, with the oscillatory density profiles extending to larger distances for larger electrostatic interactions resulting from either lower temperature or lower dielectric constant. Inmore » conclusion, overall the differential capacitance is found to be bell-shaped, in agreement with recent theories and simulations for ionic liquids and molten salts, but contrary to the results of the classical Gouy-Chapman theory.« less

Wall accumulation of bacteria with different motility patterns

NASA Astrophysics Data System (ADS)

Sartori, Paolo; Chiarello, Enrico; Jayaswal, Gaurav; Pierno, Matteo; Mistura, Giampaolo; Brun, Paola; Tiribocchi, Adriano; Orlandini, Enzo

2018-02-01

We systematically investigate the role of different swimming patterns on the concentration distribution of bacterial suspensions confined between two flat walls, by considering wild-type motility Escherichia coli and Pseudomonas aeruginosa, which perform Run and Tumble and Run and Reverse patterns, respectively. The experiments count motile bacteria at different distances from the bottom wall. In agreement with previous studies, an accumulation of motile bacteria close to the walls is observed. Different wall separations, ranging from 100 to 250 μ m , are tested. The concentration profiles result to be independent on the motility pattern and on the walls' separation. These results are confirmed by numerical simulations, based on a collection of self-propelled dumbbells-like particles interacting only through steric interactions. The good agreement with the simulations suggests that the behavior of the investigated bacterial suspensions is determined mainly by steric collisions and self-propulsion, as well as hydrodynamic interactions.

An experimentally-informed coarse-grained 3-site-per-nucleotide model of DNA: Structure, thermodynamics, and dynamics of hybridization

PubMed Central

Hinckley, Daniel M.; Freeman, Gordon S.; Whitmer, Jonathan K.; de Pablo, Juan J.

2013-01-01

A new 3-Site-Per-Nucleotide coarse-grained model for DNA is presented. The model includes anisotropic potentials between bases involved in base stacking and base pair interactions that enable the description of relevant structural properties, including the major and minor grooves. In an improvement over available coarse-grained models, the correct persistence length is recovered for both ssDNA and dsDNA, allowing for simulation of non-canonical structures such as hairpins. DNA melting temperatures, measured for duplexes and hairpins by integrating over free energy surfaces generated using metadynamics simulations, are shown to be in quantitative agreement with experiment for a variety of sequences and conditions. Hybridization rate constants, calculated using forward-flux sampling, are also shown to be in good agreement with experiment. The coarse-grained model presented here is suitable for use in biological and engineering applications, including nucleosome positioning and DNA-templated engineering. PMID:24116642

A comparison of models for supernova remnants including cosmic rays

NASA Astrophysics Data System (ADS)

Kang, Hyesung; Drury, L. O'C.

1992-11-01

A simplified model which can follow the dynamical evolution of a supernova remnant including the acceleration of cosmic rays without carrying out full numerical simulations has been proposed by Drury, Markiewicz, & Voelk in 1989. To explore the accuracy and the merits of using such a model, we have recalculated with the simplified code the evolution of the supernova remnants considered in Jones & Kang, in which more detailed and accurate numerical simulations were done using a full hydrodynamic code based on the two-fluid approximation. For the total energy transferred to cosmic rays the two codes are in good agreement, the acceleration efficiency being the same within a factor of 2 or so. The dependence of the results of the two codes on the closure parameters for the two-fluid approximation is also qualitatively similar. The agreement is somewhat degraded in those cases where the shock is smoothed out by the cosmic rays.

Fewer clouds in the Mediterranean: consistency of observations and climate simulations

PubMed Central

Sanchez-Lorenzo, Arturo; Enriquez-Alonso, Aaron; Calbó, Josep; González, Josep-Abel; Wild, Martin; Folini, Doris; Norris, Joel R.; Vicente-Serrano, Sergio M.

2017-01-01

Clouds play a major role in the climate system, but large uncertainties remain about their decadal variations. Here we report a widespread decrease in cloud cover since the 1970 s over the Mediterranean region, in particular during the 1970 s–1980 s, especially in the central and eastern areas and during springtime. Confidence in these findings is high due to the good agreement between the interannual variations of cloud cover provided by surface observations and several satellite-derived and reanalysis products, although some discrepancies exist in their trends. Climate model simulations of the historical experiment from the Coupled Model Intercomparison Project Phase 5 (CMIP5) also exhibit a decrease in cloud cover over the Mediterranean since the 1970 s, in agreement with surface observations, although the rate of decrease is slightly lower. The observed northward expansion of the Hadley cell is discussed as a possible cause of detected trends. PMID:28148960

Modified-hypernetted-chain determination of the phase diagram of rigid C60 molecules

NASA Astrophysics Data System (ADS)

Caccamo, C.

1995-02-01

The modified-hypernetted-chain theory is applied to the determination of the phase diagram of the Lennard-Jones (LJ) fluid, and of a model of C60 previously investigated [Phys. Rev. Lett. 71, 1200 (1993)] through molecular-dynamics (MD) simulation and a different theoretical approach. In the LJ case the agreement with available MD data is quantitative and superior to other theories. For C60, the phase diagram obtained is in quite good agreement with previous MD results: in particular, the theory confirms the existence of a liquid phase between 1600 and 1920 K, the estimated triple point and critical temperature, respectively.

Radiometry simulation within the end-to-end simulation tool SENSOR

NASA Astrophysics Data System (ADS)

Wiest, Lorenz; Boerner, Anko

2001-02-01

12 An end-to-end simulation is a valuable tool for sensor system design, development, optimization, testing, and calibration. This contribution describes the radiometry module of the end-to-end simulation tool SENSOR. It features MODTRAN 4.0-based look up tables in conjunction with a cache-based multilinear interpolation algorithm to speed up radiometry calculations. It employs a linear reflectance parameterization to reduce look up table size, considers effects due to the topology of a digital elevation model (surface slope, sky view factor) and uses a reflectance class feature map to assign Lambertian and BRDF reflectance properties to the digital elevation model. The overall consistency of the radiometry part is demonstrated by good agreement between ATCOR 4-retrieved reflectance spectra of a simulated digital image cube and the original reflectance spectra used to simulate this image data cube.

Molecular dynamics simulations of membrane proteins and their interactions: from nanoscale to mesoscale.

PubMed

Chavent, Matthieu; Duncan, Anna L; Sansom, Mark Sp

2016-10-01

Molecular dynamics simulations provide a computational tool to probe membrane proteins and systems at length scales ranging from nanometers to close to a micrometer, and on microsecond timescales. All atom and coarse-grained simulations may be used to explore in detail the interactions of membrane proteins and specific lipids, yielding predictions of lipid binding sites in good agreement with available structural data. Building on the success of protein-lipid interaction simulations, larger scale simulations reveal crowding and clustering of proteins, resulting in slow and anomalous diffusional dynamics, within realistic models of cell membranes. Current methods allow near atomic resolution simulations of small membrane organelles, and of enveloped viruses to be performed, revealing key aspects of their structure and functionally important dynamics. Copyright © 2016 The Author(s). Published by Elsevier Ltd.. All rights reserved.

Commentary on the MID3 Good Practices Paper.

PubMed

Manolis, Efthymios; Brogren, Jacob; Cole, Susan; Hay, Justin L; Nordmark, Anna; Karlsson, Kristin E; Lentz, Frederike; Benda, Norbert; Wangorsch, Gaby; Pons, Gerard; Zhao, Wei; Gigante, Valeria; Serone, Francesca; Standing, Joseph F; Dokoumetzidis, Aris; Vakkilainen, Juha; van den Heuvel, Michiel; Mangas Sanjuan, Victor; Taminiau, Johannes; Kerwash, Essam; Khan, David; Musuamba, Flora Tshinanu; Skottheim Rusten, Ine

2017-07-01

During the last 10 years the European Medicines Agency (EMA) organized a number of workshops on modeling and simulation, working towards greater integration of modeling and simulation (M&S) in the development and regulatory assessment of medicines. In the 2011 EMA - European Federation of Pharmaceutical Industries and Associations (EFPIA) Workshop on Modelling and Simulation, European regulators agreed to the necessity to build expertise to be able to review M&S data provided by companies in their dossier. This led to the establishment of the EMA Modelling and Simulation Working Group (MSWG). Also, there was agreement reached on the need for harmonization on good M&S practices and for continuing dialog across all parties. The MSWG acknowledges the initiative of the EFPIA Model-Informed Drug Discovery and Development (MID3) group in promoting greater consistency in practice, application, and documentation of M&S and considers the paper is an important contribution towards achieving this objective. © 2017 The Authors CPT: Pharmacometrics & Systems Pharmacology published by Wiley Periodicals, Inc. on behalf of American Society for Clinical Pharmacology and Therapeutics.

Crystal morphology optimization of thiamine hydrochloride in solvent system: Experimental and molecular dynamics simulation studies

NASA Astrophysics Data System (ADS)

Yang, Yang; Han, Dandan; Du, Shichao; Wu, Songgu; Gong, Junbo

2018-01-01

Thiamine hydrochloride (THCL) was produced in methanol accompanied with agglomeration in industry, the plate like morphology of THCL in methanol was not deserve to have a good quality. Selecting a suitable solvent should be considered because solvent could be one of the essential factors to impact morphology. Methanol and methanol/ethyl acetate solvent (0.2 vol fraction of methanol) was selected as the solvent system in reactive crystallization of THCL. The experiment results show the THCL crystal morphology in methanol/ethyl acetate solvent system was granular and more regular than that in methanol. In order to explicate the different crystal morphology in different solvents, molecular dynamics (MD) simulation was introduced to simulate crystal morphology in different solvents. The attachment energy (AE) model was employed to investigate the morphology of THCL under vacuum conditions, methanol and methanol/ethyl acetate solvent conditions, respectively. The simulation crystal morphology was in a good agreement with that of experimented. The particle of THCL in methanol/ethyl acetate solvent has less tendency to agglomeration, and then it is favorable to the downstream process, such as filtration, storage and transportation.

Single-stage three-phase boost power factor correction circuit for AC-DC converter

NASA Astrophysics Data System (ADS)

Azazi, Haitham Z.; Ahmed, Sayed M.; Lashine, Azza E.

2018-01-01

This article presents a single-stage three-phase power factor correction (PFC) circuit for AC-to-DC converter using a single-switch boost regulator, leading to improve the input power factor (PF), reducing the input current harmonics and decreasing the number of required active switches. A novel PFC control strategy which is characterised as a simple and low-cost control circuit was adopted, for achieving a good dynamic performance, unity input PF, and minimising the harmonic contents of the input current, at which it can be applied to low/medium power converters. A detailed analytical, simulation and experimental studies were therefore conducted. The effectiveness of the proposed controller algorithm is validated by the simulation results, which were carried out using MATLAB/SIMULINK environment. The proposed system is built and tested in the laboratory using DSP-DS1104 digital control board for an inductive load. The results revealed that the total harmonic distortion in the supply current was very low. Finally, a good agreement between simulation and experimental results was achieved.

Development of an acoustic filter for parametric loudspeaker using phononic crystals.

PubMed

Ji, Peifeng; Hu, Wenlin; Yang, Jun

2016-04-01

The spurious signal generated as a result of nonlinearity at the receiving system affects the measurement of the difference-frequency sound in the parametric loudspeaker, especially in the nearfield or near the beam axis. In this paper, an acoustic filter is designed using phononic crystals and its theoretical simulations are carried out by quasi-one- and two-dimensional models with Comsol Multiphysics. According to the simulated transmission loss (TL), an acoustic filter is prototyped consisting of 5×7 aluminum alloy cylinders and its performance is verified experimentally. There is good agreement with the simulation result for TL. After applying our proposed filter in the axial measurement of the parametric loudspeaker, a clear frequency dependence from parametric array effect is detected, which exhibits a good match with the well-known theory described by the Gaussian-beam expansion technique. During the directivity measurement for the parametric loudspeaker, the proposed filter has also proved to be effective and is only needed for small angles. Copyright © 2016 Elsevier B.V. All rights reserved.

Species and temperature predictions in a semi-industrial MILD furnace using a non-adiabatic conditional source-term estimation formulation

NASA Astrophysics Data System (ADS)

Labahn, Jeffrey William; Devaud, Cecile

2017-05-01

A Reynolds-Averaged Navier-Stokes (RANS) simulation of the semi-industrial International Flame Research Foundation (IFRF) furnace is performed using a non-adiabatic Conditional Source-term Estimation (CSE) formulation. This represents the first time that a CSE formulation, which accounts for the effect of radiation on the conditional reaction rates, has been applied to a large scale semi-industrial furnace. The objective of the current study is to assess the capabilities of CSE to accurately reproduce the velocity field, temperature, species concentration and nitrogen oxides (NOx) emission for the IFRF furnace. The flow field is solved using the standard k-ε turbulence model and detailed chemistry is included. NOx emissions are calculated using two different methods. Predicted velocity profiles are in good agreement with the experimental data. The predicted peak temperature occurs closer to the centreline, as compared to the experimental observations, suggesting that the mixing between the fuel jet and vitiated air jet may be overestimated. Good agreement between the species concentrations, including NOx, and the experimental data is observed near the burner exit. Farther downstream, the centreline oxygen concentration is found to be underpredicted. Predicted NOx concentrations are in good agreement with experimental data when calculated using the method of Peters and Weber. The current study indicates that RANS-CSE can accurately predict the main characteristics seen in a semi-industrial IFRF furnace.

Catalog of 174 Binary Black Hole Simulations for Gravitational Wave Astronomy

NASA Astrophysics Data System (ADS)

Mroué, Abdul H.; Scheel, Mark A.; Szilágyi, Béla; Pfeiffer, Harald P.; Boyle, Michael; Hemberger, Daniel A.; Kidder, Lawrence E.; Lovelace, Geoffrey; Ossokine, Serguei; Taylor, Nicholas W.; Zenginoğlu, Anıl; Buchman, Luisa T.; Chu, Tony; Foley, Evan; Giesler, Matthew; Owen, Robert; Teukolsky, Saul A.

2013-12-01

This Letter presents a publicly available catalog of 174 numerical binary black hole simulations following up to 35 orbits. The catalog includes 91 precessing binaries, mass ratios up to 8∶1, orbital eccentricities from a few percent to 10-5, black hole spins up to 98% of the theoretical maximum, and radiated energies up to 11.1% of the initial mass. We establish remarkably good agreement with post-Newtonian precession of orbital and spin directions for two new precessing simulations, and we discuss other applications of this catalog. Formidable challenges remain: e.g., precession complicates the connection of numerical and approximate analytical waveforms, and vast regions of the parameter space remain unexplored.

Temperature-dependent mechanical properties of single-layer molybdenum disulphide: Molecular dynamics nanoindentation simulations

NASA Astrophysics Data System (ADS)

Zhao, Junhua; Jiang, Jin-Wu; Rabczuk, Timon

2013-12-01

The temperature-dependent mechanical properties of single-layer molybdenum disulphide (MoS2) are obtained using molecular dynamics (MD) nanoindentation simulations. The Young's moduli, maximum load stress, and maximum loading strain decrease with increasing temperature from 4.2 K to 500 K. The obtained Young's moduli are in good agreement with those using our MD uniaxial tension simulations and the available experimental results. The tendency of maximum loading strain with different temperature is opposite with that of metal materials due to the short range Stillinger-Weber potentials in MoS2. Furthermore, the indenter tip radius and fitting strain effect on the mechanical properties are also discussed.

Mercedes-Benz water molecules near hydrophobic wall: integral equation theories vs Monte Carlo simulations.

PubMed

Urbic, T; Holovko, M F

2011-10-07

Associative version of Henderson-Abraham-Barker theory is applied for the study of Mercedes-Benz model of water near hydrophobic surface. We calculated density profiles and adsorption coefficients using Percus-Yevick and soft mean spherical associative approximations. The results are compared with Monte Carlo simulation data. It is shown that at higher temperatures both approximations satisfactory reproduce the simulation data. For lower temperatures, soft mean spherical approximation gives good agreement at low and at high densities while in at mid range densities, the prediction is only qualitative. The formation of a depletion layer between water and hydrophobic surface was also demonstrated and studied. © 2011 American Institute of Physics

Dissipative particle dynamics (DPD) simulations with fragment molecular orbital (FMO) based effective parameters for 1-Palmitoyl-2-oleoyl phosphatidyl choline (POPC) membrane

NASA Astrophysics Data System (ADS)

Doi, Hideo; Okuwaki, Koji; Mochizuki, Yuji; Ozawa, Taku; Yasuoka, Kenji

2017-09-01

In dissipative particle dynamics (DPD) simulations, it is necessary to use the so-called χ parameter set that express the effective interactions between particles. Recently, we have developed a new scheme to evaluate the χ parameters in a non-empirical way through a series of fragment molecular orbital (FMO) calculations. As a challenging test, we have performed the DPD simulations using the FMO-based χ parameters for a mixture of 1-Palmitoyl-2-oleoyl phosphatidyl choline (POPC) and water. The structures of both membrane and vesicle were formed successfully. The calculated structural parameters of membrane were in good agreement with experimental results.

Comprehensive Numerical Simulation of Filling and Solidification of Steel Ingots

PubMed Central

Pola, Annalisa; Gelfi, Marcello; La Vecchia, Giovina Marina

2016-01-01

In this paper, a complete three-dimensional numerical model of mold filling and solidification of steel ingots is presented. The risk of powder entrapment and defects formation during filling is analyzed in detail, demonstrating the importance of using a comprehensive geometry, with trumpet and runner, compared to conventional simplified models. By using a case study, it was shown that the simplified model significantly underestimates the defects sources, reducing the utility of simulations in supporting mold and process design. An experimental test was also performed on an instrumented mold and the measurements were compared to the calculation results. The good agreement between calculation and trial allowed validating the simulation. PMID:28773890

A model for including thermal conduction in molecular dynamics simulations

NASA Technical Reports Server (NTRS)

Wu, Yue; Friauf, Robert J.

1989-01-01

A technique is introduced for including thermal conduction in molecular dynamics simulations for solids. A model is developed to allow energy flow between the computational cell and the bulk of the solid when periodic boundary conditions cannot be used. Thermal conduction is achieved by scaling the velocities of atoms in a transitional boundary layer. The scaling factor is obtained from the thermal diffusivity, and the results show good agreement with the solution for a continuous medium at long times. The effects of different temperature and size of the system, and of variations in strength parameter, atomic mass, and thermal diffusivity were investigated. In all cases, no significant change in simulation results has been found.

Structure and rheology of star polymers in confined geometries: a mesoscopic simulation study.

PubMed

Zheng, Feiwo; Goujon, Florent; Mendonça, Ana C F; Malfreyt, Patrice; Tildesley, Dominic J

2015-11-28

Mesoscopic simulations of star polymer melts adsorbed onto solid surfaces are performed using the dissipative particle dynamics (DPD) method. A set of parameters is developed to study the low functionality star polymers under shear. The use of a new bond-angle potential between the arms of the star creates more rigid chains and discriminates between different functionalities at equilibrium, but still allows the polymers to deform appropriately under shear. The rheology of the polymer melts is studied by calculating the kinetic friction and viscosity and there is good agreement with experimental properties of these systems. The study is completed with predictive simulations of star polymer solutions in an athermal solvent.

Tropospheric ozone in the western Pacific Rim: Analysis of satellite and surface-based observations along with comprehensive 3-D model simulations

NASA Technical Reports Server (NTRS)

Young, Sun-Woo; Carmichael, Gregory R.

1994-01-01

Tropospheric ozone production and transport in mid-latitude eastern Asia is studied. Data analysis of surface-based ozone measurements in Japan and satellite-based tropospheric column measurements of the entire western Pacific Rim are combined with results from three-dimensional model simulations to investigate the diurnal, seasonal and long-term variations of ozone in this region. Surface ozone measurements from Japan show distinct seasonal variation with a spring peak and summer minimum. Satellite studies of the entire tropospheric column of ozone show high concentrations in both the spring and summer seasons. Finally, preliminary model simulation studies show good agreement with observed values.

Simulation of fatigue fracture of TiNi shape memory alloy samples at cyclic loading in pseudoelastic state

NASA Astrophysics Data System (ADS)

Belyaev, Fedor S.; Volkov, Aleksandr E.; Evard, Margarita E.; Khvorov, Aleksandr A.

2018-05-01

Microstructural simulation of mechanical behavior of shape memory alloy samples at cyclic loading in the pseudoelastic state has been carried out. Evolution of the oriented and scattered deformation defects leading to damage accumulation and resulting in the fatigue fracture has been taken into account. Simulations were performed for the regime of loading imitating that for endovascular stents: preliminary straining, unloading, deformation up to some mean level of the strain and subsequent mechanical cycling at specified strain amplitude. Dependence of the fatigue life on the loading parameters (pre-strain, mean and amplitude values of strain) has been obtained. The results show a good agreement with available experimental data.

Numerical Simulation of the Detonation of Condensed Explosives

NASA Astrophysics Data System (ADS)

Wang, Cheng; Ye, Ting; Ning, Jianguo

Detonation process of a condensed explosive was simulated using a finite difference method. Euler equations were applied to describe the detonation flow field, an ignition and growth model for the chemical reaction and Jones-Wilkins-Lee (JWL) equations of state for the state of explosives and detonation products. Based on the simple mixture rule that assumes the reacting explosives to be a mixture of the reactant and product components, 1D and 2D codes were developed to simulate the detonation process of high explosive PBX9404. The numerical results are in good agreement with the experimental results, which demonstrates that the finite difference method, mixture rule and chemical reaction proposed in this paper are adequate and feasible.

Direct numerical simulation of annular flows

NASA Astrophysics Data System (ADS)

Batchvarov, Assen; Kahouadji, Lyes; Chergui, Jalel; Juric, Damir; Shin, Seungwon; Craster, Richard V.; Matar, Omar K.

2017-11-01

Vertical counter-current two-phase flows are investigated using direct numerical simulations. The computations are carried out using Blue, a front-tracking-based CFD solver. Preliminary results show good qualitative agreement with experimental observations in terms of interfacial phenomena; these include three-dimensional, large-amplitude wave formation, the development of long ligaments, and droplet entrainment. The flooding phenomena in these counter current systems are closely investigated. The onset of flooding in our simulations is compared to existing empirical correlations such as Kutateladze-type and Wallis-type. The effect of varying tube diameter and fluid properties on the flooding phenomena is also investigated in this work. EPSRC, UK, MEMPHIS program Grant (EP/K003976/1), RAEng Research Chair (OKM).

Catalog of 174 binary black hole simulations for gravitational wave astronomy.

PubMed

Mroué, Abdul H; Scheel, Mark A; Szilágyi, Béla; Pfeiffer, Harald P; Boyle, Michael; Hemberger, Daniel A; Kidder, Lawrence E; Lovelace, Geoffrey; Ossokine, Serguei; Taylor, Nicholas W; Zenginoğlu, Anıl; Buchman, Luisa T; Chu, Tony; Foley, Evan; Giesler, Matthew; Owen, Robert; Teukolsky, Saul A

2013-12-13

This Letter presents a publicly available catalog of 174 numerical binary black hole simulations following up to 35 orbits. The catalog includes 91 precessing binaries, mass ratios up to 8∶1, orbital eccentricities from a few percent to 10(-5), black hole spins up to 98% of the theoretical maximum, and radiated energies up to 11.1% of the initial mass. We establish remarkably good agreement with post-Newtonian precession of orbital and spin directions for two new precessing simulations, and we discuss other applications of this catalog. Formidable challenges remain: e.g., precession complicates the connection of numerical and approximate analytical waveforms, and vast regions of the parameter space remain unexplored.

Comparative hybrid and digital simulation studies of the behaviour of a wind generator equipped with a static frequency converter

NASA Astrophysics Data System (ADS)

Dube, B.; Lefebvre, S.; Perocheau, A.; Nakra, H. L.

1988-01-01

This paper describes the comparative results obtained from digital and hybrid simulation studies on a variable speed wind generator interconnected to the utility grid. The wind generator is a vertical-axis Darrieus type coupled to a synchronous machine by a gear-box; the synchronous machine is connected to the AC utility grid through a static frequency converter. Digital simulation results have been obtained using CSMP software; these results are compared with those obtained from a real-time hybrid simulator that in turn uses a part of the IREQ HVDC simulator. The agreement between hybrid and digital simulation results is generally good. The results demonstrate that the digital simulation reproduces the dynamic behavior of the system in a satisfactory manner and thus constitutes a valid tool for the design of the control systems of the wind generator.

Fabrication and evaluation of novel rabbit model cardiovascular simulator with 3D printer

NASA Astrophysics Data System (ADS)

Jang, Min; Lee, Min-Woo; Seo, See-Yoon; Shin, Sang-Hoon

2017-03-01

Simulators allow researchers to study the hemodynamics of the cardiovascular system in a reproducible way without using complicated equations. Previous simulators focused on heart functions. However, a detailed model of the vessels is required to replicate the pulse wave of the arterial system. A computer simulation was used to simplify the arterial branch because producing every small artery is neither possible nor necessary. A 3D-printed zig was used to make a hand-made arterial tree. The simulator that was developed was evaluated by comparing its results to in-vivo data, in terms of the hemodynamic parameters (waveform, augmentation index, impedance, etc.) that were measured at three points: the ascending aorta, the thoracic aorta, and the brachiocephalic artery. The results from the simulator showed good agreement with the in-vivo data. Therefore, this simulator can be used as a research tool for the cardiovascular study of animal models, specifically rabbits.

Study of Structure and Deformation Pathways in Ti-7Al Using Atomistic Simulations, Experiments, and Characterization

NASA Astrophysics Data System (ADS)

Venkataraman, Ajey; Shade, Paul A.; Adebisi, R.; Sathish, S.; Pilchak, Adam L.; Viswanathan, G. Babu; Brandes, Matt C.; Mills, Michael J.; Sangid, Michael D.

2017-05-01

Ti-7Al is a good model material for mimicking the α phase response of near- α and α+ β phases of many widely used titanium-based engineering alloys, including Ti-6Al-4V. In this study, three model structures of Ti-7Al are investigated using atomistic simulations by varying the Ti and Al atom positions within the crystalline lattice. These atomic arrangements are based on transmission electron microscopy observations of short-range order. The elastic constants of the three model structures considered are calculated using molecular dynamics simulations. Resonant ultrasound spectroscopy experiments are conducted to obtain the elastic constants at room temperature and a good agreement is found between the simulation and experimental results, providing confidence that the model structures are reasonable. Additionally, energy barriers for crystalline slip are established for these structures by means of calculating the γ-surfaces for different slip systems. Finally, the positions of Al atoms in regards to solid solution strengthening are studied using density functional theory simulations, which demonstrate a higher energy barrier for slip when the Al solute atom is closer to (or at) the fault plane. These results provide quantitative insights into the deformation mechanisms of this alloy.

Tests of the module array of the ECAL0 electromagnetic calorimeter for the COMPASS experiment with the electron beam at ELSA

NASA Astrophysics Data System (ADS)

Anfimov, N.; Anosov, V.; Barth, J.; Chalyshev, V.; Chirikov-Zorin, I.; Dziewiecki, M.; Elsner, D.; Frolov, V.; Frommberger, F.; Guskov, A.; Hillert, W.; Klein, F.; Krumshteyn, Z.; Kurjata, R.; Marzec, J.; Nagaytsev, A.; Olchevski, A.; Orlov, I.; Rezinko, T.; Rybnikov, A.; Rychter, A.; Selyunin, A.; Zaremba, K.; Ziembicki, M.

2015-07-01

The array of 3 × 3 modules of the electromagnetic calorimeter ECAL0 of the COMPASS experiment at CERN has been tested with an electron beam of the ELSA (Germany) facility. The dependence of the response and the energy resolution of the calorimeter from the angle of incidence of the electron beam has been studied. A good agreement between the experimental data and the results of Monte Carlo simulation has been obtained. It will significantly expand the use of simulation to optimize event reconstruction algorithms.

Comprehensive ab initio calculation and simulation on the low-lying electronic states of TlX (X = F, Cl, Br, I, and At).

PubMed

Zou, Wenli; Liu, Wenjian

2009-03-01

The low-lying electronic states of TlX (X=F, Cl, Br, I, and At) are investigated using the configuration interaction based complete active space third-order perturbation theory [CASPT3(CI)] with spin-orbit coupling accounted for. The potential energy curves and the corresponding spectroscopic constants are reported. The results are grossly in good agreement with the available experimental data. The absorption spectra are simulated as well to reassign the experimental bands. The present results are also useful for guiding future experimental measurements.

Numerical simulation of evolutionary erodible bedforms using the particle finite element method

NASA Astrophysics Data System (ADS)

Bravo, Rafael; Becker, Pablo; Ortiz, Pablo

2017-07-01

This paper presents a numerical strategy for the simulation of flows with evolutionary erodible boundaries. The fluid equations are fully resolved in 3D, while the sediment transport is modelled using the Exner equation and solved with an explicit Lagrangian procedure based on a fixed 2D mesh. Flow and sediment are coupled in geometry by deforming the fluid mesh in the vertical direction and in velocities with the experimental sediment flux computed using the Meyer Peter Müller model. A comparison with real experiments on channels is performed, giving good agreement.

LIFS atomic hydrogen density measurements at the URAGAN-3M facility

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

Volkov, E.D.; Zhmurin, P.N.; Letuchii, A.N.

1994-12-31

Molecular and atomic hydrogen behavior within a plasma column of the URAGAN-3M facility was numerically simulated for a low density regime ({bar n}{sub e} {approx_equal} 2 x 10{sup 12} cm{sup {minus}3}). Local density of hydrogen atoms in the axial region was measured by Laser-Induced Fluorescence Spectroscopy technique. A good agreement of the measurements and simulations was observed. In the regime under investigation the results of hydrogen density spectroscopic measurements were found to be greatly affected by dissociative population of hydrogen atom excited states. 2 refs., 3 figs.

Monte Carlo simulation of particle-induced bit upsets

NASA Astrophysics Data System (ADS)

Wrobel, Frédéric; Touboul, Antoine; Vaillé, Jean-Roch; Boch, Jérôme; Saigné, Frédéric

2017-09-01

We investigate the issue of radiation-induced failures in electronic devices by developing a Monte Carlo tool called MC-Oracle. It is able to transport the particles in device, to calculate the energy deposited in the sensitive region of the device and to calculate the transient current induced by the primary particle and the secondary particles produced during nuclear reactions. We compare our simulation results with SRAM experiments irradiated with neutrons, protons and ions. The agreement is very good and shows that it is possible to predict the soft error rate (SER) for a given device in a given environment.

Propulsion system mathematical model for a lift/cruise fan V/STOL aircraft

NASA Technical Reports Server (NTRS)

Cole, G. L.; Sellers, J. F.; Tinling, B. E.

1980-01-01

A propulsion system mathematical model is documented that allows calculation of internal engine parameters during transient operation. A non-realtime digital computer simulation of the model is presented. It is used to investigate thrust response and modulation requirements as well as the impact of duty cycle on engine life and design criteria. Comparison of simulation results with steady-state cycle deck calculations showed good agreement. The model was developed for a specific 3-fan subsonic V/STOL aircraft application, but it can be adapted for use with any similar lift/cruise V/STOL configuration.

Finite Element Modelling and Analysis of Conventional Pultrusion Processes

NASA Astrophysics Data System (ADS)

Akishin, P.; Barkanov, E.; Bondarchuk, A.

2015-11-01

Pultrusion is one of many composite manufacturing techniques and one of the most efficient methods for producing fiber reinforced polymer composite parts with a constant cross-section. Numerical simulation is helpful for understanding the manufacturing process and developing scientific means for the pultrusion tooling design. Numerical technique based on the finite element method has been developed for the simulation of pultrusion processes. It uses the general purpose finite element software ANSYS Mechanical. It is shown that the developed technique predicts the temperature and cure profiles, which are in good agreement with those published in the open literature.

Comparison of heavy-ion- and electron-beam upset data for GaAS SRAMS. Technical report

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

Flesner, L.D.; Zuleeg, R.; Kolasinski, W.A.

1992-07-16

We report the results of experiments designed to evaluate the extent to which focused electron-beam pulses simulate energetic ion upset phenomena in GaAs memory circuits fabricated by the McDonnell Douglas Astronautics Company. The results of two experimental methods were compared, irradiation by heavy-ion particle beams, and upset mapping using focused electron pulses. Linear energy transfer (LET) thresholds and upset cross sections are derived from the data for both methods. A comparison of results shows good agreement, indicating that for these circuits electron-beam pulse mapping is a viable simulation technique.

Numerical Simulation of Tension Properties for Al-Cu Alloy Friction Stir-Welded Joints with GTN Damage Model

NASA Astrophysics Data System (ADS)

Sun, Guo-Qin; Sun, Feng-Yang; Cao, Fang-Li; Chen, Shu-Jun; Barkey, Mark E.

2015-11-01

The numerical simulation of tensile fracture behavior on Al-Cu alloy friction stir-welded joint was performed with the Gurson-Tvergaard-Needleman (GTN) damage model. The parameters of the GTN model were studied in each region of the friction stir-welded joint by means of inverse identification. Based on the obtained parameters, the finite element model of the welded joint was built to predict the fracture behavior and tension properties. Good agreement can be found between the numerical and experimental results in the location of the tensile fracture and the mechanical properties.

An adsorption of carbon dioxide on activated carbon controlled by temperature swing adsorption

NASA Astrophysics Data System (ADS)

Tomas, Korinek; Karel, Frana

2017-09-01

This work deals with a method of capturing carbon dioxide (CO2) in indoor air. Temperature Swing Adsorption (TSA) on solid adsorbent was chosen for CO2 capture. Commercial activated carbon (AC) in form of extruded pellets was used as a solid adsorbent. There was constructed a simple device to testing effectiveness of CO2 capture in a fixed bed with AC. The TSA cycle was also simulated using the open-source software OpenFOAM. There was a good agreement between results obtained from numerical simulations and experimental data for adsorption process.

A diagnostic model for studying daytime urban air quality trends

NASA Technical Reports Server (NTRS)

Brewer, D. A.; Remsberg, E. E.; Woodbury, G. E.

1981-01-01

A single cell Eulerian photochemical air quality simulation model was developed and validated for selected days of the 1976 St. Louis Regional Air Pollution Study (RAPS) data sets; parameterizations of variables in the model and validation studies using the model are discussed. Good agreement was obtained between measured and modeled concentrations of NO, CO, and NO2 for all days simulated. The maximum concentration of O3 was also predicted well. Predicted species concentrations were relatively insensitive to small variations in CO and NOx emissions and to the concentrations of species which are entrained as the mixed layer rises.

VHDL-AMS modelling and simulation of a planar electrostatic micromotor

NASA Astrophysics Data System (ADS)

Endemaño, A.; Fourniols, J. Y.; Camon, H.; Marchese, A.; Muratet, S.; Bony, F.; Dunnigan, M.; Desmulliez, M. P. Y.; Overton, G.

2003-09-01

System level simulation results of a planar electrostatic micromotor, based on analytical models of the static and dynamic torque behaviours, are presented. A planar variable capacitance (VC) electrostatic micromotor designed, fabricated and tested at LAAS (Toulouse) in 1995 is simulated using the high level language VHDL-AMS (VHSIC (very high speed integrated circuits) hardware description language-analog mixed signal). The analytical torque model is obtained by first calculating the overlaps and capacitances between different electrodes based on a conformal mapping transformation. Capacitance values in the order of 10-16 F and torque values in the order of 10-11 N m have been calculated in agreement with previous measurements and simulations from this type of motor. A dynamic model has been developed for the motor by calculating the inertia coefficient and estimating the friction-coefficient-based values calculated previously for other similar devices. Starting voltage results obtained from experimental measurement are in good agreement with our proposed simulation model. Simulation results of starting voltage values, step response, switching response and continuous operation of the micromotor, based on the dynamic model of the torque, are also presented. Four VHDL-AMS blocks were created, validated and simulated for power supply, excitation control, micromotor torque creation and micromotor dynamics. These blocks can be considered as the initial phase towards the creation of intellectual property (IP) blocks for microsystems in general and electrostatic micromotors in particular.

Computational Aerodynamic Simulations of an 840 ft/sec Tip Speed Advanced Ducted Propulsor Fan System Model for Acoustic Methods Assessment and Development

NASA Technical Reports Server (NTRS)

Tweedt, Daniel L.

2014-01-01

Computational Aerodynamic simulations of an 840 ft/sec tip speed, Advanced Ducted Propulsor fan system were performed at five different operating points on the fan operating line, in order to provide detailed internal flow field information for use with fan acoustic prediction methods presently being developed, assessed and validated. The fan system is a sub-scale, lownoise research fan/nacelle model that has undergone extensive experimental testing in the 9- by 15- foot Low Speed Wind Tunnel at the NASA Glenn Research Center, resulting in quality, detailed aerodynamic and acoustic measurement data. Details of the fan geometry, the computational fluid dynamics methods, the computational grids, and various computational parameters relevant to the numerical simulations are discussed. Flow field results for three of the five operating conditions simulated are presented in order to provide a representative look at the computed solutions. Each of the five fan aerodynamic simulations involved the entire fan system, excluding a long core duct section downstream of the core inlet guide vane. As a result, only fan rotational speed and system bypass ratio, set by specifying static pressure downstream of the core inlet guide vane row, were adjusted in order to set the fan operating point, leading to operating points that lie on a fan operating line and making mass flow rate a fully dependent parameter. The resulting mass flow rates are in good agreement with measurement values. The computed blade row flow fields for all five fan operating points are, in general, aerodynamically healthy. Rotor blade and fan exit guide vane flow characteristics are good, including incidence and deviation angles, chordwise static pressure distributions, blade surface boundary layers, secondary flow structures, and blade wakes. Examination of the computed flow fields reveals no excessive boundary layer separations or related secondary-flow problems. A few spanwise comparisons between computational and measurement data in the bypass duct show that they are in good agreement, thus providing a partial validation of the computational results.

Prospective Comparison of Live Evaluation and Video Review in the Evaluation of Operator Performance in a Pediatric Emergency Airway Simulation

PubMed Central

House, Joseph B.; Dooley-Hash, Suzanne; Kowalenko, Terry; Sikavitsas, Athina; Seeyave, Desiree M.; Younger, John G.; Hamstra, Stanley J.; Nypaver, Michele M.

2012-01-01

Introduction Real-time assessment of operator performance during procedural simulation is a common practice that requires undivided attention by 1 or more reviewers, potentially over many repetitions of the same case. Objective To determine whether reviewers display better interrater agreement of procedural competency when observing recorded, rather than live, performance; and to develop an assessment tool for pediatric rapid sequence intubation (pRSI). Methods A framework of a previously established Objective Structured Assessment of Technical Skills (OSATS) tool was modified for pRSI. Emergency medicine residents (postgraduate year 1–4) were prospectively enrolled in a pRSI simulation scenario and evaluated by 2 live raters using the modified tool. Sessions were videotaped and reviewed by the same raters at least 4 months later. Raters were blinded to their initial rating. Interrater agreement was determined by using the Krippendorff generalized concordance method. Results Overall interrater agreement for live review was 0.75 (95% confidence interval [CI], 0.72–0.78) and for video was 0.79 (95% CI, 0.73–0.82). Live review was significantly superior to video review in only 1 of the OSATS domains (Preparation) and was equivalent in the other domains. Intrarater agreement between the live and video evaluation was very good, greater than 0.75 for all raters, with a mean of 0.81 (95% CI, 0.76–0.85). Conclusion The modified OSATS assessment tool demonstrated some evidence of validity in discriminating among levels of resident experience and high interreviewer reliability. With this tool, intrareviewer reliability was high between live and 4-months' delayed video review of the simulated procedure, which supports feasibility of delayed video review in resident assessment. PMID:23997874

A 2D and 3D Code Comparison of Turbulent Mixing in Spherical Implosions

NASA Astrophysics Data System (ADS)

Flaig, Markus; Thornber, Ben; Grieves, Brian; Youngs, David; Williams, Robin; Clark, Dan; Weber, Chris

2016-10-01

Turbulent mixing due to Richtmyer-Meshkov and Rayleigh-Taylor instabilities has proven to be a major obstacle on the way to achieving ignition in inertial confinement fusion (ICF) implosions. Numerical simulations are an important tool for understanding the mixing process, however, the results of such simulations depend on the choice of grid geometry and the numerical scheme used. In order to clarify this issue, we compare the simulation codes FLASH, TURMOIL, HYDRA, MIRANDA and FLAMENCO for the problem of the growth of single- and multi-mode perturbations on the inner interface of a dense imploding shell. We consider two setups: A single-shock setup with a convergence ratio of 4, as well as a higher convergence multi-shock setup that mimics a typical NIF mixcap experiment. We employ both singlemode and ICF-like broadband perturbations. We find good agreement between all codes concerning the evolution of the mix layer width, however, the are differences in the small scale mixing. We also develop a Bell-Plesset model that is able to predict the mix layer width and find excellent agreement with the simulation results. This work was supported by resources provided by the Pawsey Supercomputing Centre with funding from the Australian Government.

Simulating shock-bubble interactions at water-gelatin interfaces

NASA Astrophysics Data System (ADS)

Adami, Stefan; Kaiser, Jakob; Bermejo-Moreno, Ivan; Adams, Nikolaus

2016-11-01

Biomedical problems are often driven by fluid dynamics, as in vivo organisms are usually composed of or filled with fluids that (strongly) affected their physics. Additionally, fluid dynamical effects can be used to enhance certain phenomena or destroy organisms. As examples, we highlight the benign potential of shockwave-driven kidney-stone lithotripsy or sonoporation (acoustic cavitation of microbubbles) to improve drug delivery into cells. During the CTR SummerProgram 2016 we have performed axisymmetric three-phase simulations of a shock hitting a gas bubble in water near a gelatin interface mimicking the fundamental process during sonoporation. We used our multi-resolution finite volume method with sharp interface representation (level-set), WENO-5 shock capturing and interface scale-separation and compared the results with a diffuse-interface method. Qualitatively our simulation results agree well with the reference. Due to the interface treatment the pressure profiles are sharper in our simulations and bubble collapse dynamics are predicted at shorter time-scales. Validation with free-field collapse (Rayleigh collapse) shows very good agreement. The project leading to this application has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No 667483).

Monte Carlo simulations for the free energies of C60 and C70 fullerene crystals by acceptance ratio method and expanded ensemble method

NASA Astrophysics Data System (ADS)

Kim, Minkyu; Chang, Jaeeon; Sandler, Stanley I.

2014-02-01

Accurate values of the free energies of C60 and C70 fullerene crystals are obtained using expanded ensemble method and acceptance ratio method combined with the Einstein-molecule approach. Both simulation methods, when tested for Lennard-Jones crystals, give accurate results of the free energy differing from each other in the fifth significant digit. The solid-solid phase transition temperature of C60 crystal is determined from free energy profiles, and found to be 260 K, which is in good agreement with experiment. For C70 crystal, using the potential model of Sprik et al. [Phys. Rev. Lett. 69, 1660 (1992)], low-temperature solid-solid phase transition temperature is found to be 160 K determined from the free energy profiles. Whereas this is somewhat lower than the experimental value, it is in agreement with conventional molecular simulations, which validates the methodological consistency of the present simulation method. From the calculations of the free energies of C60 and C70 crystals, we note the significance of symmetry number for crystal phase needed to properly account for the indistinguishability of orientationally disordered states.

The role of disc self-gravity in circumbinary planet systems - II. Planet evolution

NASA Astrophysics Data System (ADS)

Mutter, Matthew M.; Pierens, Arnaud; Nelson, Richard P.

2017-08-01

We present the results of hydrodynamic simulations examining migration and growth of planets embedded in self-gravitating circumbinary discs. The binary star parameters are chosen to mimic those of the Kepler-16, -34 and -35 systems; the aim of this study is to examine the role of disc mass in determining the stopping locations of migrating planets at the edge of the cavity created by the central binary. Disc self-gravity can cause significant shrinkage of the cavity for disc masses in excess of 5-10 × the minimum mass solar nebula model. Planets forming early in the disc lifetime can migrate through the disc and stall at locations closer to the central star than is normally the case for lower mass discs, resulting in closer agreement between simulated and observed orbital architecture. The presence of a planet orbiting in the cavity of a massive disc can prevent the cavity size from expanding to the size of a lower mass disc. As the disc mass reduces over long time-scales, this indicates that circumbinary planet systems retain memory of their initial conditions. Our simulations produce planetary orbits in good agreement with Keper-16b without the need for self-gravity; Kepler-34 analogue systems produce wide and highly eccentric cavities, and self-gravity improves the agreement between simulations and data. Kepler-35b is more difficult to explain in detail due to its relatively low mass, which results in the simulated stopping location being at a larger radius than that observed.

High-Fidelity Simulations of Moving and Flexible Airfoils at Low Reynolds Numbers (Postprint)

DTIC Science & Technology

2010-02-01

1 hour per response, including the time for reviewing instructions, searching existing data sources, searching existing data sources, gathering and...maintaining the data needed, and completing and reviewing the collection of information. Send comments regarding this burden estimate or any other...phased-averaged structures for both values of Reynolds number are found to be in good agreement with the experimental data . Finally, the effect of

ATLOG Modeling of Aerial Cable from the November 2016 HERMES Electromagnetic Pulse Experiments

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

campione, salvatore; Warne, Larry K.; Yee, Benjamin Tong

2017-09-01

This report details the comparison of ATLOG modeling results for the response of a finite-length dissipative aerial conductor interacting with a conducting ground to a measurement taken November 2016 at the High-Energy Radiation Megavolt Electron Source (HERMES) facility. We use the ATLOG time-domain method based on transmission line theory. Good agreement is observed between simulations and experiments. Intentionally Left Blank

Molecular Simulations of Dynamic Processes of Solid Explosives

DTIC Science & Technology

2004-12-01

compression. Therefore, we analyzed the dynamics of the energetic crystals RDX , HMX , HNIW and PETN under hydrostatic compression conditions using...for the RDX , HMX and HNIW crystals were found in good agreement with experimental values over the entire range of pressures investigated...Theoretical studies of the hydrostatic compression of RDX , HMX , HNIW, and PETN crystals, J. Phys. Chem. B 103, 6783. scu, D. C.; Rice, B. M. and

Symmetry-breaking instability of quadratic soliton bound states

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

Delque, Michaeel; Departement d'Optique P.M. Duffieux, Institut FEMTO-ST, Universite de Franche-Comte, CNRS UMR 6174, F-25030 Besancon; Fanjoux, Gil

We study both numerically and experimentally two-dimensional soliton bound states in quadratic media and demonstrate their symmetry-breaking instability. The experiment is performed in a potassium titanyl phosphate crystal in a type-II configuration. The bound state is generated by the copropagation of the antisymmetric fundamental beam locked in phase with the symmetrical second harmonic one. Experimental results are in good agreement with numerical simulations of the nonlinear wave equations.

Measurement of Nanoplasmonic Field Enhancement with Ultrafast Photoemission.

PubMed

Rácz, Péter; Pápa, Zsuzsanna; Márton, István; Budai, Judit; Wróbel, Piotr; Stefaniuk, Tomasz; Prietl, Christine; Krenn, Joachim R; Dombi, Péter

2017-02-08

Probing nanooptical near-fields is a major challenge in plasmonics. Here, we demonstrate an experimental method utilizing ultrafast photoemission from plasmonic nanostructures that is capable of probing the maximum nanoplasmonic field enhancement in any metallic surface environment. Directly measured field enhancement values for various samples are in good agreement with detailed finite-difference time-domain simulations. These results establish ultrafast plasmonic photoelectrons as versatile probes for nanoplasmonic near-fields.

Dispersion engineering of thick high-Q silicon nitride ring-resonators via atomic layer deposition.

PubMed

Riemensberger, Johann; Hartinger, Klaus; Herr, Tobias; Brasch, Victor; Holzwarth, Ronald; Kippenberg, Tobias J

2012-12-03

We demonstrate dispersion engineering of integrated silicon nitride based ring resonators through conformal coating with hafnium dioxide deposited on top of the structures via atomic layer deposition. Both, magnitude and bandwidth of anomalous dispersion can be significantly increased. The results are confirmed by high resolution frequency-comb-assisted-diode-laser spectroscopy and are in very good agreement with the simulated modification of the mode spectrum.

Modeling of air pollution from the power plant ash dumps

NASA Astrophysics Data System (ADS)

Aleksic, Nenad M.; Balać, Nedeljko

A simple model of air pollution from power plant ash dumps is presented, with emission rates calculated from the Bagnold formula and transport simulated by the ATDL type model. Moisture effects are accounted for by assumption that there is no pollution on rain days. Annual mean daily sedimentation rates, calculated for the area around the 'Nikola Tesla' power plants near Belgrade for 1987, show reasonably good agreement with observations.

A 3-states magnetic model of binary decisions in sociophysics

NASA Astrophysics Data System (ADS)

Fernandez, Miguel A.; Korutcheva, Elka; de la Rubia, F. Javier

2016-11-01

We study a diluted Blume-Capel model of 3-states sites as an attempt to understand how some social processes as cooperation or organization happen. For this aim, we study the effect of the complex network topology on the equilibrium properties of the model, by focusing on three different substrates: random graph, Watts-Strogatz and Newman substrates. Our computer simulations are in good agreement with the corresponding analytical results.

Coulomb explosion of uniformly charged spheroids

NASA Astrophysics Data System (ADS)

Grech, M.; Nuter, R.; Mikaberidze, A.; di Cintio, P.; Gremillet, L.; Lefebvre, E.; Saalmann, U.; Rost, J. M.; Skupin, S.

2011-11-01

A simple, semianalytical model is proposed for nonrelativistic Coulomb explosion of a uniformly charged spheroid. This model allows us to derive the time-dependent particle energy distributions. Simple expressions are also given for the characteristic explosion time and maximum particle energies in the limits of extreme prolate and oblate spheroids as well as for the sphere. Results of particle simulations are found to be in remarkably good agreement with the model.

Validation of Heat Transfer and Film Cooling Capabilities of the 3-D RANS Code TURBO

NASA Technical Reports Server (NTRS)

Shyam, Vikram; Ameri, Ali; Chen, Jen-Ping

2010-01-01

The capabilities of the 3-D unsteady RANS code TURBO have been extended to include heat transfer and film cooling applications. The results of simulations performed with the modified code are compared to experiment and to theory, where applicable. Wilcox s k-turbulence model has been implemented to close the RANS equations. Two simulations are conducted: (1) flow over a flat plate and (2) flow over an adiabatic flat plate cooled by one hole inclined at 35 to the free stream. For (1) agreement with theory is found to be excellent for heat transfer, represented by local Nusselt number, and quite good for momentum, as represented by the local skin friction coefficient. This report compares the local skin friction coefficients and Nusselt numbers on a flat plate obtained using Wilcox's k-model with the theory of Blasius. The study looks at laminar and turbulent flows over an adiabatic flat plate and over an isothermal flat plate for two different wall temperatures. It is shown that TURBO is able to accurately predict heat transfer on a flat plate. For (2) TURBO shows good qualitative agreement with film cooling experiments performed on a flat plate with one cooling hole. Quantitatively, film effectiveness is under predicted downstream of the hole.

Reversible island nucleation and growth with anomalous diffusion

NASA Astrophysics Data System (ADS)

Sabbar, Ehsan H.; Amar, Jacques G.

2017-10-01

Motivated by recent experiments on submonolayer organic film growth with anomalous diffusion, a general rate-equation (RE) theory of submonolayer island nucleation and growth was developed (Amar and Semaan, 2016) [23], which takes into account the critical island-size i, island fractal dimension df, substrate dimension d, and diffusion exponent μ, and good agreement with simulations was found for the case of irreversible growth corresponding to a critical island-size i = 1 with d = 2 . However, since many experiments correspond to a critical island-size larger than 1, it is of interest to determine if the RE predictions also hold in the case of reversible island nucleation with anomalous diffusion. Here we present the results of simulations of submonolayer growth with i = 2 (d = 2) which were carried out for both the case of superdiffusion (μ > 1) and subdiffusion (μ < 1) as well as for both ramified islands (df ≃ 2) and point-islands (df = ∞) . In the case of superdiffusion, corresponding to 'hot' freshly deposited monomers, excellent agreement is obtained with the predictions of the generalized RE theory for the exponents χ(μ) and χ1(μ) which describe the dependence of the island and monomer densities at fixed coverage on deposition rate F. In addition, the exponents do not depend on whether or not monomers remain superdiffusive or are thermalized (e.g. undergo regular diffusion) after detaching from a dimer. However, we also find that, as was previously found in the case of irreversible growth, the exponent χ only approaches its asymptotic value logarithmically with increasing 1/F. This result has important implications for the interpretation of experiments. Good agreement with the RE theory is also found in the case of subdiffusion for point-islands. However, in the case of ramified islands with subdiffusion and i = 2 , the exponents are significantly higher than predicted due to the fact that monomer capture dominates in the nucleation regime. A modified RE theory which takes this into account is presented, and excellent agreement is found with our simulations.

Polar-Drive--Implosion Physics on OMEGA and the NIF

NASA Astrophysics Data System (ADS)

Radha, P. B.

2012-10-01

Polar drive (PD) permits the execution of direct-drive--ignition experiments on facilities that are configured for x-ray drive such as the National Ignition Facility (NIF) and Laser M'egajoule. Experiments on the OMEGA laser are used to develop and validate models of PD implosions. Results from OMEGA PD shock-timing and warm implosions are presented. Experiments are simulated with the 2-D hydrodynamic code DRACO including full 3-D ray trace to model oblique beams. Excellent agreement is obtained in shock velocity and catch-up in PD geometry in warm, plastic shells. Predicted areal densities are measured in PD implosion experiments. Good agreement between simulation and experiments is obtained in the overall shape of the compressing shell when observed through x-ray backlighting. Simulated images of the hot core, including the effect of magnetic fields, are compared with experiments. Comparisons of simulated and observed scattered light and bang time in PD geometry are presented. Several techniques to increase implosion velocity are presented including beam profile variations and different ablator materials. Results from shimmed-target PD experiments will also be presented. Designs for future PD OMEGA experiments at ignition-relevant intensities will be presented. The implication of these results for NIF-scale plasmas is discussed. Experiments for the NIF in its current configuration, with indirect-drive phase plates, are proposed to study implosion energetics and shell asymmetries. This work was supported by the U.S. Department of Energy Office of Inertial Confinement Fusion under Cooperative Agreement No. DE-FC52-08NA28302.

Obtaining T1-T2 distribution functions from 1-dimensional T1 and T2 measurements: The pseudo 2-D relaxation model

NASA Astrophysics Data System (ADS)

Williamson, Nathan H.; Röding, Magnus; Galvosas, Petrik; Miklavcic, Stanley J.; Nydén, Magnus

2016-08-01

We present the pseudo 2-D relaxation model (P2DRM), a method to estimate multidimensional probability distributions of material parameters from independent 1-D measurements. We illustrate its use on 1-D T1 and T2 relaxation measurements of saturated rock and evaluate it on both simulated and experimental T1-T2 correlation measurement data sets. Results were in excellent agreement with the actual, known 2-D distribution in the case of the simulated data set. In both the simulated and experimental case, the functional relationships between T1 and T2 were in good agreement with the T1-T2 correlation maps from the 2-D inverse Laplace transform of the full 2-D data sets. When a 1-D CPMG experiment is combined with a rapid T1 measurement, the P2DRM provides a double-shot method for obtaining a T1-T2 relationship, with significantly decreased experimental time in comparison to the full T1-T2 correlation measurement.

Motion of vortices in inhomogeneous Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Groszek, Andrew J.; Paganin, David M.; Helmerson, Kristian; Simula, Tapio P.

2018-02-01

We derive a general and exact equation of motion for a quantized vortex in an inhomogeneous two-dimensional Bose-Einstein condensate. This equation expresses the velocity of a vortex as a sum of local ambient density and phase gradients in the vicinity of the vortex. We perform Gross-Pitaevskii simulations of single-vortex dynamics in both harmonic and hard-walled disk-shaped traps, and find excellent agreement in both cases with our analytical prediction. The simulations reveal that, in a harmonic trap, the main contribution to the vortex velocity is an induced ambient phase gradient, a finding that contradicts the commonly quoted result that the local density gradient is the only relevant effect in this scenario. We use our analytical vortex velocity formula to derive a point-vortex model that accounts for both density and phase contributions to the vortex velocity, suitable for use in inhomogeneous condensates. Although good agreement is obtained between Gross-Pitaevskii and point-vortex simulations for specific few-vortex configurations, the effects of nonuniform condensate density are in general highly nontrivial, and are thus difficult to efficiently and accurately model using a simplified point-vortex description.

Experiments and Simulations on Magnetically Driven Implosions in High Repetition Rate Dense Plasma Focus

NASA Astrophysics Data System (ADS)

Caballero Bendixsen, Luis; Bott-Suzuki, Simon; Cordaro, Samuel; Krishnan, Mahadevan; Chapman, Stephen; Coleman, Phil; Chittenden, Jeremy

2015-11-01

Results will be shown on coordinated experiments and MHD simulations on magnetically driven implosions, with an emphasis on current diffusion and heat transport. Experiments are run at a Mather-type dense plasma focus (DPF-3, Vc: 20 kV, Ip: 480 kA, E: 5.8 kJ). Typical experiments are run at 300 kA and 0.33 Hz repetition rate with different gas loads (Ar, Ne, and He) at pressures of ~ 1-3 Torr, usually gathering 1000 shots per day. Simulations are run at a 96-core HP blade server cluster using 3GHz processors with 4GB RAM per node.Preliminary results show axial and radial phase plasma sheath velocity of ~ 1x105 m/s. These are in agreement with the snow-plough model of DPFs. Peak magnetic field of ~ 1 Tesla in the radial compression phase are measured. Electron densities on the order of 1018 cm-3 anticipated. Comparison between 2D and 3D models with empirical results show a good agreement in the axial and radial phase.

A model of chromosome aberration induction: applications to space research.

PubMed

Ballarini, Francesca; Ottolenghi, Andrea

2005-10-01

A mechanistic model and Monte Carlo code simulating chromosome aberration induction in human lymphocytes is presented. The model is based on the assumption that aberrations arise from clustered DNA lesions and that only the free ends of clustered lesions created in neighboring chromosome territories or in the same territory can join and produce exchanges. The lesions are distributed in the cell nucleus according to the radiation track structure. Interphase chromosome territories are modeled as compact intranuclear regions with volumes proportional to the chromosome DNA contents. Both Giemsa staining and FISH painting can be simulated, and background aberrations can be taken into account. The good agreement with in vitro data provides validation of the model in terms of both the assumptions adopted and the simulation techniques. As an application in the field of space research, the model predictions were compared with aberration yields measured among crew members of long-term missions on board Mir and ISS, assuming an average radiation quality factor of 2.4. The agreement obtained also validated the model for in vivo exposure scenarios and suggested possible applications to the prediction of other relevant aberrations, typically translocations.

Equilibrium and Dynamics Properties of Poly(oxyethylene) Melts and Related Poly(alkylethers) from Simulations and Ab Initio Calculations

NASA Technical Reports Server (NTRS)

Smith, Grant D.; Jaffe, R. L.; Yoon, D. Y.; Arnold, James O. (Technical Monitor)

1994-01-01

Molecular dynamics simulations of POE melts have been performed utilizing a potential force field parameterized to reproduce conformer energies and rotational energy barriers in dimethoxyethane as determined from ab initio electronic structure calculations. Chain conformations and dimensions of POE from the simulations were found to be in good agreement with predictions of a rotational isomeric state (RIS) model based upon the ab initio conformational. energies. The melt chains were found to be somewhat extended relative to chains at theta conditions. This effect will be discussed in light of neutron scattering experiments which indicate that POE chains are extended in the melt relative to theta solutions. The conformational characteristics of POE chains will also be compared with those of other poly (alkylethers), namely poly(oxymethylene), poly(oxytrimethylene) and poly(oxytetramethylene). Local conformational dynamics were found to be more rapid than in polymethylene. Calculated C-H vector correlation times were found to be in reasonable agreement with experimental values from C-13 NMR spin-lattice relaxation times. The influence of ionic salts on local conformations and dynamics will also be discussed.

High-frequency, silicon-based ultrasonic nozzles using multiple Fourier horns.

PubMed

Tsai, Shirley C; Song, Yu L; Tseng, Terry K; Chou, Yuan F; Chen, Wei J; Tsai, Chen S

2004-03-01

This paper presents the design, simulation, and characterization of microfabricated 0.5 MHz, silicon-based, ultrasonic nozzles. Each nozzle is made of a piezoelectric drive section and a silicon resonator consisting of multiple Fourier horns, each with half wavelength design and twice amplitude magnification. Results of finite element three-dimensional (3-D) simulation using a commercial program predicted existence of one resonant frequency of pure longitudinal vibration. Both impedance analysis and measurement of longitudinal vibration confirmed the simulation results with one pure longitudinal vibration mode at the resonant frequency in excellent agreement with the design value. Furthermore, at the resonant frequency, the measured longitudinal vibration amplitude at the nozzle tip increases as the number of Fourier horns (n) increases in good agreement with the theoretical values of 2(n). Using this design, very high vibration amplitude gain at the nozzle tip can be achieved with no reduction in the tip cross-sectional area for contact of liquid to be atomized. Therefore, the required electric drive power should be drastically reduced, decreasing the likelihood of transducer failure in ultrasonic atomization.

GPUs, a New Tool of Acceleration in CFD: Efficiency and Reliability on Smoothed Particle Hydrodynamics Methods

PubMed Central

Crespo, Alejandro C.; Dominguez, Jose M.; Barreiro, Anxo; Gómez-Gesteira, Moncho; Rogers, Benedict D.

2011-01-01

Smoothed Particle Hydrodynamics (SPH) is a numerical method commonly used in Computational Fluid Dynamics (CFD) to simulate complex free-surface flows. Simulations with this mesh-free particle method far exceed the capacity of a single processor. In this paper, as part of a dual-functioning code for either central processing units (CPUs) or Graphics Processor Units (GPUs), a parallelisation using GPUs is presented. The GPU parallelisation technique uses the Compute Unified Device Architecture (CUDA) of nVidia devices. Simulations with more than one million particles on a single GPU card exhibit speedups of up to two orders of magnitude over using a single-core CPU. It is demonstrated that the code achieves different speedups with different CUDA-enabled GPUs. The numerical behaviour of the SPH code is validated with a standard benchmark test case of dam break flow impacting on an obstacle where good agreement with the experimental results is observed. Both the achieved speed-ups and the quantitative agreement with experiments suggest that CUDA-based GPU programming can be used in SPH methods with efficiency and reliability. PMID:21695185

An investigation of air inlet velocity in simulating the dispersion of indoor contaminants via computational fluid dynamics.

PubMed

Lee, Eungyoung; Feigley, Charles E; Khan, Jamil

2002-11-01

Computational fluid dynamics (CFD) is potentially a valuable tool for simulating the dispersion of air contaminants in workrooms. However, CFD-estimated airflow and contaminant concentration patterns have not always shown good agreement with experimental results. Thus, understanding the factors affecting the accuracy of such simulations is critical for their successful application in occupational hygiene. The purposes of this study were to validate CFD approaches for simulating the dispersion of gases and vapors in an enclosed space at two air flow rates and to demonstrate the impact of one important determinant of simulation accuracy. The concentration of a tracer gas, isobutylene, was measured at 117 points in a rectangular chamber [1 (L) x 0.3 (H) x 0.7 m (W)] using a photoionization analyzer. Chamber air flow rates were scaled using geometric and kinematic similarity criteria to represent a full-sized room at two Reynolds numbers (Re = 5 x 10(2) and 5 x 10(3)). Also, CFD simulations were conducted to estimate tracer gas concentrations throughout the chamber. The simulation results for two treatments of air inlet velocity (profiled inlet velocity measured in traverses across the air inlet and the assumption that air velocity is uniform across the inlet) were compared with experimental observations. The CFD-simulated 3-dimensional distribution of tracer gas concentration using the profiled inlet velocity showed better agreement qualitatively and quantitatively with measured chamber concentration, while the concentration estimated using the uniform inlet velocity showed poor agreement for both comparisons. For estimating room air contaminant concentrations when inlet velocities can be determined, this study suggests that using the inlet velocity distribution to define inlet boundary conditions for CFD simulations can provide more reliable estimates. When the inlet velocity distribution is not known, for instance for prospective design of dilution ventilation systems, the trials of several velocity profiles with different source, air inlet and air outlet locations may be useful for determining the most efficient workroom layout.

Differential die-away instrument: Report on comparison of fuel assembly experiments and simulations

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

Goodsell, Alison Victoria; Henzl, Vladimir; Swinhoe, Martyn Thomas

2015-01-14

Experimental results of the assay of mock-up (fresh) fuel with the differential die-away (DDA) instrument were compared to the Monte Carlo N-Particle eXtended (MCNPX) simulation results. Most principal experimental observables, the die-away time and the in tegral of the DDA signal in several time domains, have been found in good agreement with the MCNPX simulation results. The remaining discrepancies between the simulation and experimental results are likely due to small differences between the actual experimental setup and the simulated geometry, including uncertainty in the DT neutron generator yield. Within this report we also present a sensitivity study of the DDAmore » instrument which is a complex and sensitive system and demonstrate to what degree it can be impacted by geometry, material composition, and electronics performance.« less

Langasite surface acoustic wave gas sensors: modeling and verification

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

Peng Zheng,; Greve, D. W.; Oppenheim, I. J.

2013-03-01

We report finite element simulations of the effect of conductive sensing layers on the surface wave velocity of langasite substrates. The simulations include both the mechanical and electrical influences of the conducting sensing layer. We show that three-dimensional simulations are necessary because of the out-of-plane displacements of the commonly used (0, 138.5, 26.7) Euler angle. Measurements of the transducer input admittance in reflective delay-line devices yield a value for the electromechanical coupling coefficient that is in good agreement with the three-dimensional simulations on bare langasite substrate. The input admittance measurements also show evidence of excitation of an additional wave modemore » and excess loss due to the finger resistance. The results of these simulations and measurements will be useful in the design of surface acoustic wave gas sensors.« less

Numerical simulation of experiments in the Giant Planet Facility

NASA Technical Reports Server (NTRS)

Green, M. J.; Davy, W. C.

1979-01-01

Utilizing a series of existing computer codes, ablation experiments in the Giant Planet Facility are numerically simulated. Of primary importance is the simulation of the low Mach number shock layer that envelops the test model. The RASLE shock-layer code, used in the Jupiter entry probe heat-shield design, is adapted to the experimental conditions. RASLE predictions for radiative and convective heat fluxes are in good agreement with calorimeter measurements. In simulating carbonaceous ablation experiments, the RASLE code is coupled directly with the CMA material response code. For the graphite models, predicted and measured recessions agree very well. Predicted recession for the carbon phenolic models is 50% higher than that measured. This is the first time codes used for the Jupiter probe design have been compared with experiments.

Modelling of diesel engine fuelled with biodiesel using engine simulation software

NASA Astrophysics Data System (ADS)

Said, Mohd Farid Muhamad; Said, Mazlan; Aziz, Azhar Abdul

2012-06-01

This paper is about modelling of a diesel engine that operates using biodiesel fuels. The model is used to simulate or predict the performance and combustion of the engine by simplified the geometry of engine component in the software. The model is produced using one-dimensional (1D) engine simulation software called GT-Power. The fuel properties library in the software is expanded to include palm oil based biodiesel fuels. Experimental works are performed to investigate the effect of biodiesel fuels on the heat release profiles and the engine performance curves. The model is validated with experimental data and good agreement is observed. The simulation results show that combustion characteristics and engine performances differ when biodiesel fuels are used instead of no. 2 diesel fuel.

Optical modeling based on mean free path calculations for quantum dot phosphors applied to optoelectronic devices.

PubMed

Shin, Min-Ho; Kim, Hyo-Jun; Kim, Young-Joo

2017-02-20

We proposed an optical simulation model for the quantum dot (QD) nanophosphor based on the mean free path concept to understand precisely the optical performance of optoelectronic devices. A measurement methodology was also developed to get the desired optical characteristics such as the mean free path and absorption spectra for QD nanophosphors which are to be incorporated into the simulation. The simulation results for QD-based white LED and OLED displays show good agreement with the experimental values from the fabricated devices in terms of spectral power distribution, chromaticity coordinate, CCT, and CRI. The proposed simulation model and measurement methodology can be applied easily to the design of lots of optoelectronics devices using QD nanophosphors to obtain high efficiency and the desired color characteristics.

Car-to-pedestrian collision reconstruction with injury as an evaluation index.

PubMed

Weng, Yiliu; Jin, Xianlong; Zhao, Zhijie; Zhang, Xiaoyun

2010-07-01

Reconstruction of accidents is currently considered as a useful means in the analysis of accidents. By multi-body dynamics and numerical methods, and by adopting vehicle and pedestrian models, the scenario of the crash can often be simulated. When reconstructing the collisions, questions often arise regarding the criteria for the evaluation of simulation results. This paper proposes a reconstruction method for car-to-pedestrian collisions based on injuries of the pedestrians. In this method, pedestrian injury becomes a critical index in judging the correctness of the reconstruction result and guiding the simulation process. Application of this method to a real accident case is also presented in this paper. The study showed a good agreement between injuries obtained by numerical simulation and that by forensic identification. Copyright 2010 Elsevier Ltd. All rights reserved.

Full Core TREAT Kinetics Demonstration Using Rattlesnake/BISON Coupling Within MAMMOTH

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

Ortensi, Javier; DeHart, Mark D.; Gleicher, Frederick N.

2015-08-01

This report summarizes key aspects of research in evaluation of modeling needs for TREAT transient simulation. Using a measured TREAT critical measurement and a transient for a small, experimentally simplified core, Rattlesnake and MAMMOTH simulations are performed building from simple infinite media to a full core model. Cross sections processing methods are evaluated, various homogenization approaches are assessed and the neutronic behavior of the core studied to determine key modeling aspects. The simulation of the minimum critical core with the diffusion solver shows very good agreement with the reference Monte Carlo simulation and the experiment. The full core transient simulationmore » with thermal feedback shows a significantly lower power peak compared to the documented experimental measurement, which is not unexpected in the early stages of model development.« less

Improvements of the two-dimensional FDTD method for the simulation of normal- and superconducting planar waveguides using time series analysis

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

Hofschen, S.; Wolff, I.

1996-08-01

Time-domain simulation results of two-dimensional (2-D) planar waveguide finite-difference time-domain (FDTD) analysis are normally analyzed using Fourier transform. The introduced method of time series analysis to extract propagation and attenuation constants reduces the desired computation time drastically. Additionally, a nonequidistant discretization together with an adequate excitation technique is used to reduce the number of spatial grid points. Therefore, it is possible to reduce the number of spatial grid points. Therefore, it is possible to simulate normal- and superconducting planar waveguide structures with very thin conductors and small dimensions, as they are used in MMIC technology. The simulation results are comparedmore » with measurements and show good agreement.« less

A FLUKA simulation of the KLOE electromagnetic calorimeter

NASA Astrophysics Data System (ADS)

Di Micco, B.; Branchini, P.; Ferrari, A.; Loffredo, S.; Passeri, A.; Patera, V.

2007-10-01

We present the simulation of the KLOE calorimeter with the FLUKA Monte Carlo program. The response of the detector to electromagnetic showers has been studied and compared with the publicly available KLOE data. The energy and the time resolution of the electromagnetic clusters is in good agreement with the data. The simulation has been also used to study a possible improvement of the KLOE calorimeter using multianode photo-multipliers. An HAMAMATSU R7600-M16 photomultiplier has been assembled in order to determine the whole cross talk matrix that has been included in the simulation. The cross talk matrix takes into account the effects of a realistic photo-multiplier's electronics and of its coupling to the active material. The performance of the modified readout has been compared to the usual KLOE configuration.

Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation

PubMed Central

Paluch, Andrew S.; Parameswaran, Sreeja; Liu, Shuai; Kolavennu, Anasuya; Mobley, David L.

2015-01-01

We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular models. The present study used molecular dynamics with the General AMBER Force Field to predict the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol solvents. The simulations are able to predict the existence of solubility enhancement and the results are in good agreement with available experimental data. The accuracy of the predictions in addition to the generality of the method suggests that molecular simulations may be a valuable design tool for solvent selection in drug development processes. PMID:25637996

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

NASA Astrophysics Data System (ADS)

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

2015-12-01

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

Differential BPFs with Multiple Transmission Zeros Based on Terminated Coupled Lines

NASA Astrophysics Data System (ADS)

Niu, Yiming; Yang, Guo; Wu, Wen

2018-04-01

Differential bandpass filters (BPFs) named Filter A and Filter B based on Terminated Coupled Lines (TCLs) are proposed in this letter. The TCLs contributes to not only three poles in differential-mode (DM) for wideband filtering response but also multiple zeros in both DM and common-mode (CM) offering wide DM out-of-band rejection and good CM suppression. Fabricated filters centred at 3.5 GHz with wide DM passband and wideband CM suppression have been designed and measured. The filters improved the noise suppression capability of the communication and radiometer systems. The simulated and measured results are in good agreement.

Numerical simulation of tip vortices of wings in subsonic and transonic flows

NASA Technical Reports Server (NTRS)

Srinivasan, G. R.; Mccroskey, W. J.; Baeder, J. D.; Edwards, T. A.

1986-01-01

A multi block zonal algorithm which solves the thin-layer Navier-Stokes and the Euler equations is used to numerically simulate the formation and roll-up of the tip vortex in both subsonic and transonic flows. Four test cases which used small and large aspect ratio wings have been considered to examine the influence of the tip-cap shape, the tip planform and the free-stream Mach number. It appears that both the tip-planform and the tip-cap shape have some influence on the formation of the tip vortex, but its subsequent roll-up seems to be more influenced by the tip-planform shape. In general, a good definition of the formation and the roll-up of the tip vortex has been observed for all the cases considered here. Comparions of the numerical results with the limited, available experimental data show good agreement with both the surface pressures and the tip-vortex strength.

Polymer collapse in miscible good solvents is a generic phenomenon driven by preferential adsorption

PubMed Central

Mukherji, Debashish; Marques, Carlos M.; Kremer, Kurt

2014-01-01

Water and alcohol, such as methanol or ethanol, are miscible and, individually, good solvents for poly(N-isopropylacrylamide) (PNIPAm), but this polymer precipitates in water–alcohol mixtures. The intriguing behaviour of solvent mixtures that cannot dissolve a given polymer or a given protein, while the same macromolecule dissolves well in each of the cosolvents, is called cononsolvency. It is a widespread phenomenon, relevant for many formulation steps in the physicochemical and pharmaceutical industry, that is usually explained by invoking specific chemical details of the mixtures: as such, it has so far eluded any generic explanation. Here, by using a combination of simulations and theory, we present a simple and universal treatment that requires only the preferential interaction of one of the cosolvents with the polymer. The results show striking quantitative agreement with experiments and chemically specific simulations, opening a new perspective towards an operational understanding of macromolecular solubility. PMID:25216245

Atomistic simulations of carbon diffusion and segregation in liquid silicon

NASA Astrophysics Data System (ADS)

Luo, Jinping; Alateeqi, Abdullah; Liu, Lijun; Sinno, Talid

2017-12-01

The diffusivity of carbon atoms in liquid silicon and their equilibrium distribution between the silicon melt and crystal phases are key, but unfortunately not precisely known parameters for the global models of silicon solidification processes. In this study, we apply a suite of molecular simulation tools, driven by multiple empirical potential models, to compute diffusion and segregation coefficients of carbon at the silicon melting temperature. We generally find good consistency across the potential model predictions, although some exceptions are identified and discussed. We also find good agreement with the range of available experimental measurements of segregation coefficients. However, the carbon diffusion coefficients we compute are significantly lower than the values typically assumed in continuum models of impurity distribution. Overall, we show that currently available empirical potential models may be useful, at least semi-quantitatively, for studying carbon (and possibly other impurity) transport in silicon solidification, especially if a multi-model approach is taken.

Impact Analyses and Tests of Metal Cask Considering Aircraft Engine Crash - 12308

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

Lee, Sanghoon; Choi, Woo-Seok; Kim, Ki-Young

2012-07-01

The structural integrity of a dual purpose metal cask currently under development by the Korea Radioactive Waste Management Cooperation (KRMC) is evaluated through analyses and tests under a high-speed missile impact considering the targeted aircraft crash conditions. The impact conditions were carefully chosen through a survey on accident cases and recommendations from the literature. The missile impact velocity was set at 150 m/s, and two impact orientations were considered. A simplified missile simulating a commercial aircraft engine is designed from an impact load history curve provided in the literature. In the analyses, the focus is on the evaluation of themore » containment boundary integrity of the metal cask. The analyses results are compared with the results of tests using a 1/3 scale model. The results show very good agreements, and the procedure and methodology adopted in the structural analyses are validated. While the integrity of the cask is maintained in one evaluation where the missile impacts the top side of the free standing cask, the containment boundary is breached in another case in which the missile impacts the center of the cask lid in a perpendicular orientation. A safety assessment using a numerical simulation of an aircraft engine crash into spent nuclear fuel storage systems is performed. A commercially available explicit finite element code is utilized for the dynamic simulation, and the strain rate effect is included in the modeling of the materials used in the target system and missile. The simulation results show very good agreement with the test results. It is noted that this is the first test considering an aircraft crash in Korea. (authors)« less

Global Response to Local Ionospheric Mass Ejection

NASA Technical Reports Server (NTRS)

Moore, T. E.; Fok, M.-C.; Delcourt, D. C.; Slinker, S. P.; Fedder, J. A.

2010-01-01

We revisit a reported "Ionospheric Mass Ejection" using prior event observations to guide a global simulation of local ionospheric outflows, global magnetospheric circulation, and plasma sheet pressurization, and comparing our results with the observed global response. Our simulation framework is based on test particle motions in the Lyon-Fedder-Mobarry (LFM) global circulation model electromagnetic fields. The inner magnetosphere is simulated with the Comprehensive Ring Current Model (CRCM) of Fok and Wolf, driven by the transpolar potential developed by the LFM magnetosphere, and includes an embedded plasmaspheric simulation. Global circulation is stimulated using the observed solar wind conditions for the period 24-25 Sept 1998. This period begins with the arrival of a Coronal Mass Ejection, initially with northward, but later with southward interplanetary magnetic field. Test particles are launched from the ionosphere with fluxes specified by local empirical relationships of outflow to electrodynamic and particle precipitation imposed by the MIlD simulation. Particles are tracked until they are lost from the system downstream or into the atmosphere, using the full equations of motion. Results are compared with the observed ring current and a simulation of polar and auroral wind outflows driven globally by solar wind dynamic pressure. We find good quantitative agreement with the observed ring current, and reasonable qualitative agreement with earlier simulation results, suggesting that the solar wind driven global simulation generates realistic energy dissipation in the ionosphere and that the Strangeway relations provide a realistic local outflow description.

Generalization of Wilemski-Fixman-Weiss decoupling approximation to the case involving multiple sinks of different sizes, shapes, and reactivities.

PubMed

Uhm, Jesik; Lee, Jinuk; Eun, Changsun; Lee, Sangyoub

2006-08-07

We generalize the Wilemski-Fixman-Weiss decoupling approximation to calculate the transient rate of absorption of point particles into multiple sinks of different sizes, shapes, and reactivities. As an application we consider the case involving two spherical sinks. We obtain a Laplace-transform expression for the transient rate that is in excellent agreement with computer simulations. The long-time steady-state rate has a relatively simple expression, which clearly shows the dependence on the diffusion constant of the particles and on the sizes and reactivities of sinks, and its numerical result is in good agreement with the known exact result that is given in terms of recursion relations.

An analytical model for bio-electronic organic field-effect transistor sensors

NASA Astrophysics Data System (ADS)

Macchia, Eleonora; Giordano, Francesco; Magliulo, Maria; Palazzo, Gerardo; Torsi, Luisa

2013-09-01

A model for the electrical characteristics of Functional-Bio-Interlayer Organic Field-Effect Transistors (FBI-OFETs) electronic sensors is here proposed. Specifically, the output current-voltage characteristics of a streptavidin (SA) embedding FBI-OFET are modeled by means of the analytical equations of an enhancement mode p-channel OFET modified according to an ad hoc designed equivalent circuit that is also independently simulated with pspice. An excellent agreement between the model and the experimental current-voltage output characteristics has been found upon exposure to 5 nM of biotin. A good agreement is also found with the SA OFET parameters graphically extracted from the device transfer I-V curves.

Ionization potential depression in an atomic-solid-plasma picture

NASA Astrophysics Data System (ADS)

Rosmej, F. B.

2018-05-01

Exotic solid density matter such as heated hollow crystals allow extended material studies while their physical properties and models such as the famous ionization potential depression are presently under renewed controversial discussion. Here we develop an atomic-solid-plasma (ASP) model that permits ionization potential depression studies also for single and multiple core hole states. Numerical calculations show very good agreement with recently available data not only in absolute values but also for Z-scaled properties while currently employed methods fail. For much above solid density compression, the ASP model predicts increased K-edge energies that are related to a Fermi surface rising. This is in good agreement with recent quantum molecular dynamics simulations. For hot dense matter a quantum number dependent optical electron finite temperature ion sphere model is developed that fits well with line shift and line disappearance data from dense laser produced plasma experiments. Finally, the physical transparency of the ASP picture allows a critical discussion of current methods.

The minimal flow unit in near-wall turbulence

NASA Technical Reports Server (NTRS)

Jimeez, Javier; Moin, Parviz

1991-01-01

Direct numerical simulations of unsteady channel flow were performed at low to moderate Reynolds numbers on computational boxes chosen small enough so that the flow consists of a doubly periodic (in x and z) array of identical structures. The goal is to isolate the basic flow unit, to study its morphology and dynamics, and to evaluate its contribution to turbulence in fully developed channels. For boxes wider than approximately 100 wall units in the spanwise direction, the flow is turbulent, and the low-order turbulence statistics are in good agreement with experiments in the near-wall region. For a narrow range of widths below that threshold, the flow near only one wall remains turbulent, but its statistics are still in fairly good agreement with experimental data when scaled with the local wall stress. For narrower boxes only laminar solutions are found. In all cases, the elementary box contains a single low-velocity streak, consisting of a longitudinal strip on which a thin layer of spanwise vorticity is lifted away from the wall.

Tropospheric OH and Cl levels deduced from non-methane hydrocarbon measurements in a marine site

NASA Astrophysics Data System (ADS)

Arsene, C.; Bougiatioti, A.; Kanakidou, M.; Bonsang, B.; Mihalopoulos, N.

2007-05-01

In situ continuous hourly measurements of C2-C8 non-methane hydrocarbons (NMHCS) have been performed from March to October 2006 at two coastal locations on the island of Crete, in the Eastern Mediterranean. Well defined diurnal variations were observed for several short lived NMHCS (including ethene, propene, n-butane, n-pentane, n-hexane, 2-methyl-pentane). The daytime concentration of hydroxyl (OH) radicals estimated from these experimental data varied from 1.3×106 to ~4.0×106 radical cm-3, in good agreement with box-model simulations. In addition the relative variability of various hydrocarbon pairs (at least 7) was used to derive the tropospheric levels of Cl atoms. The Cl atom concentration has been estimated to range between 0.6×104 and 4.7×104 atom cm-3, in good agreement with gaseous hydrochloric acid (HCl) observations in the area. Such levels of Cl atoms can be of considerable importance for the oxidation capacity of the troposphere on a regional scale.

Simulation of the Thermographic Response of Near Surface Flaws in Reinforced Carbon-Carbon Panels

NASA Technical Reports Server (NTRS)

Winfree, William P.; Howell, Patricia A.; Burke, Eric R.

2009-01-01

Thermographic inspection is a viable technique for detecting in-service damage in reinforced carbon-carbon (RCC) composites that are used for thermal protection in the leading edge of the shuttle orbiter. A thermographic technique for detection of near surface flaws in RCC composite structures is presented. A finite element model of the heat diffusion in structures with expected flaw configurations is in good agreement with the experimental measurements.

Differential phase microscope and micro-tomography with a Foucault knife-edge scanning filter

NASA Astrophysics Data System (ADS)

Watanabe, N.; Hashizume, J.; Goto, M.; Yamaguchi, M.; Tsujimura, T.; Aoki, S.

2013-10-01

An x-ray differential phase microscope with a Foucault knife-edge scanning filter was set up at the bending magnet source BL3C, Photon Factory. A reconstructed phase profile from the differential phase image of an aluminium wire at 5.36 keV was fairly good agreement with the numerical simulation. Phase tomography of a biological specimen, such as an Artemia cyst, could be successfully demonstrated.

Theoretical Prediction of the Forming Limit Band

NASA Astrophysics Data System (ADS)

Banabic, D.; Vos, M.; Paraianu, L.; Jurco, P.

2007-04-01

Forming Limit Band (FLB) is a very useful tool to improve the sheet metal forming simulation robustness. Until now, the study of the FLB was only experimental. This paper presents the first attempt to model the FLB. The authors have established an original method for predicting the two margins of the limit band. The method was illustrated on the AA6111-T43 aluminum alloy. A good agreement with the experiments has been obtained.

Levels-of-growing-stock cooperative study in Douglas-fir: report no. 09—Some comparisons of DFSIM estimates with growth in the levels-of-growing-stock study.

Treesearch

Robert O. Curtis

1987-01-01

Initial stand statistics for the levels-of-growing-stock study installations were projected by the Douglas-fir stand simulation program (DFSIM) over the available periods of observation. Estimates were compared with observed volume and basal area growth, diameter change, and mortality. Overall agreement was reasonably good, although results indicate some biases and a...

Peregrine soliton generation and breakup in standard telecommunications fiber.

PubMed

Hammani, Kamal; Kibler, Bertrand; Finot, Christophe; Morin, Philippe; Fatome, Julien; Dudley, John M; Millot, Guy

2011-01-15

We present experimental and numerical results showing the generation and breakup of the Peregrine soliton in standard telecommunications fiber. The impact of nonideal initial conditions is studied through direct cutback measurements of the longitudinal evolution of the emerging soliton dynamics and is shown to be associated with the splitting of the Peregrine soliton into two subpulses, with each subpulse itself exhibiting Peregrine soliton characteristics. Experimental results are in good agreement with simulations.

Beam Shaped Single Mode Spiral Lasers

DTIC Science & Technology

2011-12-31

θ// =30° in the plane of the cavity. The measured far-field profiles were in good agreement with simulations (C. Yan et al. Applied Physics Letters...gallery mode lasers with elliptical notched resonators The PI discovered that elliptical resonators with a notch at the boundary support in- plane ...model system, an in- plane beam divergence as small as 6 degrees with a peak optical power of ~ 5 mW at room temperature was been demonstrated. The

Electron heat transport measured in a stochastic magnetic field.

PubMed

Biewer, T M; Forest, C B; Anderson, J K; Fiksel, G; Hudson, B; Prager, S C; Sarff, J S; Wright, J C; Brower, D L; Ding, W X; Terry, S D

2003-07-25

New profile measurements have allowed the electron thermal diffusivity profile to be estimated from power balance in the Madison Symmetric Torus where magnetic islands overlap and field lines are stochastic. The measurements show that (1) the electron energy transport is conductive not convective, (2) the measured thermal diffusivities are in good agreement with numerical simulations of stochastic transport, and (3) transport is greatly reduced near the reversal surface where magnetic diffusion is small.

Large scale atomistic simulation of single-layer graphene growth on Ni(111) surface: molecular dynamics simulation based on a new generation of carbon-metal potential

NASA Astrophysics Data System (ADS)

Xu, Ziwei; Yan, Tianying; Liu, Guiwu; Qiao, Guanjun; Ding, Feng

2015-12-01

To explore the mechanism of graphene chemical vapor deposition (CVD) growth on a catalyst surface, a molecular dynamics (MD) simulation of carbon atom self-assembly on a Ni(111) surface based on a well-designed empirical reactive bond order potential was performed. We simulated single layer graphene with recorded size (up to 300 atoms per super-cell) and reasonably good quality by MD trajectories up to 15 ns. Detailed processes of graphene CVD growth, such as carbon atom dissolution and precipitation, formation of carbon chains of various lengths, polygons and small graphene domains were observed during the initial process of the MD simulation. The atomistic processes of typical defect healing, such as the transformation from a pentagon into a hexagon and from a pentagon-heptagon pair (5|7) to two adjacent hexagons (6|6), were revealed as well. The study also showed that higher temperature and longer annealing time are essential to form high quality graphene layers, which is in agreement with experimental reports and previous theoretical results.To explore the mechanism of graphene chemical vapor deposition (CVD) growth on a catalyst surface, a molecular dynamics (MD) simulation of carbon atom self-assembly on a Ni(111) surface based on a well-designed empirical reactive bond order potential was performed. We simulated single layer graphene with recorded size (up to 300 atoms per super-cell) and reasonably good quality by MD trajectories up to 15 ns. Detailed processes of graphene CVD growth, such as carbon atom dissolution and precipitation, formation of carbon chains of various lengths, polygons and small graphene domains were observed during the initial process of the MD simulation. The atomistic processes of typical defect healing, such as the transformation from a pentagon into a hexagon and from a pentagon-heptagon pair (5|7) to two adjacent hexagons (6|6), were revealed as well. The study also showed that higher temperature and longer annealing time are essential to form high quality graphene layers, which is in agreement with experimental reports and previous theoretical results. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr06016h

SU-F-T-156: Monte Carlo Simulation Using TOPAS for Synchrotron Based Proton Discrete Spot Scanning System

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

Moskvin, V; Pirlepesov, F; Tsiamas, P

Purpose: This study provides an overview of the design and commissioning of the Monte Carlo (MC) model of the spot-scanning proton therapy nozzle and its implementation for the patient plan simulation. Methods: The Hitachi PROBEAT V scanning nozzle was simulated based on vendor specifications using the TOPAS extension of Geant4 code. FLUKA MC simulation was also utilized to provide supporting data for the main simulation. Validation of the MC model was performed using vendor provided data and measurements collected during acceptance/commissioning of the proton therapy machine. Actual patient plans using CT based treatment geometry were simulated and compared to themore » dose distributions produced by the treatment planning system (Varian Eclipse 13.6), and patient quality assurance measurements. In-house MATLAB scripts are used for converting DICOM data into TOPAS input files. Results: Comparison analysis of integrated depth doses (IDDs), therapeutic ranges (R90), and spot shape/sizes at different distances from the isocenter, indicate good agreement between MC and measurements. R90 agreement is within 0.15 mm across all energy tunes. IDDs and spot shapes/sizes differences are within statistical error of simulation (less than 1.5%). The MC simulated data, validated with physical measurements, were used for the commissioning of the treatment planning system. Patient geometry simulations were conducted based on the Eclipse produced DICOM plans. Conclusion: The treatment nozzle and standard option beam model were implemented in the TOPAS framework to simulate a highly conformal discrete spot-scanning proton beam system.« less

A method to reproduce alpha-particle spectra measured with semiconductor detectors.

PubMed

Timón, A Fernández; Vargas, M Jurado; Sánchez, A Martín

2010-01-01

A method is proposed to reproduce alpha-particle spectra measured with silicon detectors, combining analytical and computer simulation techniques. The procedure includes the use of the Monte Carlo method to simulate the tracks of alpha-particles within the source and in the detector entrance window. The alpha-particle spectrum is finally obtained by the convolution of this simulated distribution and the theoretical distributions representing the contributions of the alpha-particle spectrometer to the spectrum. Experimental spectra from (233)U and (241)Am sources were compared with the predictions given by the proposed procedure, showing good agreement. The proposed method can be an important aid for the analysis and deconvolution of complex alpha-particle spectra. Copyright 2009 Elsevier Ltd. All rights reserved.

A scale model wind tunnel study of dispersion in the Cleveland area. Laboratory simulation of lake breeze effects on diffusion from ground level emissions

NASA Technical Reports Server (NTRS)

Hoydysh, W. G.

1974-01-01

A wind tunnel simulation of the diffusion patterns in a sea breeze was attempted. The results indicate that the low level onshore flow was well simulated for neutral, stable, unstable, and elevated inversion conditions. Velocity, turbulence, shear stress, and temperature data were taken, and the spread of emissions from ground level sources was investigated. Comparison is made with theoretical predictions by E. Inoue and with the open, homogeneous plane field results of Pasquill. Agreement with the predictions by Inoue is good, and the comparison with Pasquill's results shows that the wind tunnel flows are shifted two categories towards more stable. The discrepancy may be explained as a matter of averaging time.

Finite element analyses of a linear-accelerator electron gun

NASA Astrophysics Data System (ADS)

Iqbal, M.; Wasy, A.; Islam, G. U.; Zhou, Z.

2014-02-01

Thermo-structural analyses of the Beijing Electron-Positron Collider (BEPCII) linear-accelerator, electron gun, were performed for the gun operating with the cathode at 1000 °C. The gun was modeled in computer aided three-dimensional interactive application for finite element analyses through ANSYS workbench. This was followed by simulations using the SLAC electron beam trajectory program EGUN for beam optics analyses. The simulations were compared with experimental results of the assembly to verify its beam parameters under the same boundary conditions. Simulation and test results were found to be in good agreement and hence confirmed the design parameters under the defined operating temperature. The gun is operating continuously since commissioning without any thermal induced failures for the BEPCII linear accelerator.

Finite element analyses of a linear-accelerator electron gun.

PubMed

Iqbal, M; Wasy, A; Islam, G U; Zhou, Z

2014-02-01

Thermo-structural analyses of the Beijing Electron-Positron Collider (BEPCII) linear-accelerator, electron gun, were performed for the gun operating with the cathode at 1000 °C. The gun was modeled in computer aided three-dimensional interactive application for finite element analyses through ANSYS workbench. This was followed by simulations using the SLAC electron beam trajectory program EGUN for beam optics analyses. The simulations were compared with experimental results of the assembly to verify its beam parameters under the same boundary conditions. Simulation and test results were found to be in good agreement and hence confirmed the design parameters under the defined operating temperature. The gun is operating continuously since commissioning without any thermal induced failures for the BEPCII linear accelerator.

The one-dimensional minesweeper game: What are your chances of winning?

NASA Astrophysics Data System (ADS)

Rodríguez-Achach, M.; Coronel-Brizio, H. F.; Hernández-Montoya, A. R.; Huerta-Quintanilla, R.; Canto-Lugo, E.

2016-04-01

Minesweeper is a famous computer game consisting usually in a two-dimensional lattice, where cells can be empty or mined and gamers are required to locate the mines without dying. Even if minesweeper seems to be a very simple system, it has some complex and interesting properties as NP-completeness. In this paper and for the one-dimensional case, given a lattice of n cells and m mines, we calculate the winning probability. By numerical simulations this probability is also estimated. We also find out by mean of these simulations that there exists a critical density of mines that minimize the probability of winning the game. Analytical results and simulations are compared showing a very good agreement.

Simulation of blood flow using extended Boltzmann kinetic approach

NASA Astrophysics Data System (ADS)

Chen, Caixia; Chen, Hudong; Freed, David; Shock, Richard; Staroselsky, Ilya; Zhang, Raoyang; Ümit Coşkun, A.; Stone, Peter H.; Feldman, Charles L.

2006-03-01

Lattice Boltzmann (LB) simulations are conducted to obtain the detailed hydrodynamics in a variety of blood vessel setups, including a prototype stented channel and four human coronary artery geometries based on the images obtained from real patients. For a model of stented flow involving an S-shape stent, a pulsatile flow rate is applied as the inlet boundary condition, and the time- and space-dependent flow field is computed. The LB simulation is found to reproduce the analytical solutions for the velocity profiles and wall shear stress distributions for the pulsatile channel flow. For the coronary arteries, the distributions of wall shear stress, which is important for clinical diagnostic purposes, are in good agreement with the conventional CFD predictions.

Monte Carlo source simulation technique for solution of interference reactions in INAA experiments: a preliminary report

NASA Astrophysics Data System (ADS)

Allaf, M. Athari; Shahriari, M.; Sohrabpour, M.

2004-04-01

A new method using Monte Carlo source simulation of interference reactions in neutron activation analysis experiments has been developed. The neutron spectrum at the sample location has been simulated using the Monte Carlo code MCNP and the contributions of different elements to produce a specified gamma line have been determined. The produced response matrix has been used to measure peak areas and the sample masses of the elements of interest. A number of benchmark experiments have been performed and the calculated results verified against known values. The good agreement obtained between the calculated and known values suggests that this technique may be useful for the elimination of interference reactions in neutron activation analysis.

A zero-equation turbulence model for two-dimensional hybrid Hall thruster simulations

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

Cappelli, Mark A., E-mail: cap@stanford.edu; Young, Christopher V.; Cha, Eunsun

2015-11-15

We present a model for electron transport across the magnetic field of a Hall thruster and integrate this model into 2-D hybrid particle-in-cell simulations. The model is based on a simple scaling of the turbulent electron energy dissipation rate and the assumption that this dissipation results in Ohmic heating. Implementing the model into 2-D hybrid simulations is straightforward and leverages the existing framework for solving the electron fluid equations. The model recovers the axial variation in the mobility seen in experiments, predicting the generation of a transport barrier which anchors the region of plasma acceleration. The predicted xenon neutral andmore » ion velocities are found to be in good agreement with laser-induced fluorescence measurements.« less

FDA’s Nozzle Numerical Simulation Challenge: Non-Newtonian Fluid Effects and Blood Damage

PubMed Central

Trias, Miquel; Arbona, Antonio; Massó, Joan; Miñano, Borja; Bona, Carles

2014-01-01

Data from FDA’s nozzle challenge–a study to assess the suitability of simulating fluid flow in an idealized medical device–is used to validate the simulations obtained from a numerical, finite-differences code. Various physiological indicators are computed and compared with experimental data from three different laboratories, getting a very good agreement. Special care is taken with the derivation of blood damage (hemolysis). The paper is focused on the laminar regime, in order to investigate non-Newtonian effects (non-constant fluid viscosity). The code can deal with these effects with just a small extra computational cost, improving Newtonian estimations up to a ten percent. The relevance of non-Newtonian effects for hemolysis parameters is discussed. PMID:24667931

Finite element model of the temperature increase in excised porcine cadaver iris during direct illumination by femtosecond laser pulses

PubMed Central

Sun, Hui; Kurtz, Ronald M.

2012-01-01

Abstract. In order to model the thermal effect of laser exposure of the iris during laser corneal surgery, we simulated the temperature increase in porcine cadaver iris. The simulation data for the 60 kHz FS60 Laser showed that the temperature increased up to 1.23°C and 2.45°C (at laser pulse energy 1 and 2 µJ, respectively) by the 24 second procedure time. Calculated temperature profiles show good agreement with data obtained from ex vivo experiments using porcine cadaver iris. Simulation results of different types of femtosecond lasers indicate that the Laser in situ keratomileusis procedure does not present a safety hazard to the iris. PMID:22894525

Simulation of the temperature increase in human cadaver retina during direct illumination by 150-kHz femtosecond laser pulses

PubMed Central

Sun, Hui; Hosszufalusi, Nora; Mikula, Eric R.; Juhasz, Tibor

2011-01-01

We have developed a two-dimensional computer model to predict the temperature increase of the retina during femtosecond corneal laser flap cutting. Simulating a typical clinical setting for 150-kHz iFS advanced femtosecond laser (0.8- to 1-μJ laser pulse energy and 15-s procedure time at a laser wavelength of 1053 nm), the temperature increase is 0.2°C. Calculated temperature profiles show good agreement with data obtained from ex vivo experiments using human cadaver retina. Simulation results obtained for different commercial femtosecond lasers indicate that during the laser in situ keratomileusis procedure the temperature increase of the retina is insufficient to induce damage. PMID:22029369

Simulation of Surface Pressure Induced by Vortex/Body Interaction

NASA Astrophysics Data System (ADS)

He, M.; Islam, M.; Veitch, B.; Bose, N.; Colbourne, M. B.; Liu, P.

When a strong vortical wake impacts a structure, the pressure on the impacted surface sees large variations in its amplitude. This pressure fluctuation is one of the main sources causing severe structural vibration and hydrodynamic noise. Economical and effective prediction methods of the fluctuating pressure are required by engineers in many fields. This paper presents a wake impingement model (WIM) that has been incorporated into a panel method code, Propella, and its applications in simulations of a podded propeller wake impacting on a strut. Simulated strut surface pressure distributions and variations are compared with experimental data in terms of time-averaged components and phase-averaged components. The pressure comparisons show that the calculated results are in a good agreement with experimental data.

Electron-ion coupling in semiconductors beyond Fermi's Golden Rule [On the electron-ion coupling in semiconductors beyond Fermi's Golden Rule

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

Medvedev, Nikita; Li, Zheng; Tkachenko, Victor

2017-01-31

In the present study, a theoretical study of electron-phonon (electron-ion) coupling rates in semiconductors driven out of equilibrium is performed. Transient change of optical coefficients reflects the band gap shrinkage in covalently bonded materials, and thus, the heating of atomic lattice. Utilizing this dependence, we test various models of electron-ion coupling. The simulation technique is based on tight-binding molecular dynamics. Our simulations with the dedicated hybrid approach (XTANT) indicate that the widely used Fermi's golden rule can break down describing material excitation on femtosecond time scales. In contrast, dynamical coupling proposed in this work yields a reasonably good agreement ofmore » simulation results with available experimental data.« less

Parallel proton fire hose instability in the expanding solar wind: Hybrid simulations

NASA Astrophysics Data System (ADS)

Matteini, Lorenzo; Landi, Simone; Hellinger, Petr; Velli, Marco

2006-10-01

We report a study of the properties of the parallel proton fire hose instability comparing the results obtained by the linear analysis, from one-dimensional (1-D) standard hybrid simulations and 1-D hybrid expanding box simulations. The three different approaches converge toward the same instability threshold condition which is in good agreement with in situ observations, suggesting that such instability is relevant in the solar wind context. We investigate also the effect of the wave-particle interactions on shaping the proton distribution function and on the evolution of the spectrum of the magnetic fluctuations during the expansion. We find that the resonant interaction can provide the proton distribution function to depart from the bi-Maxwellian form.

Coupling of atom-by-atom calculations of extended defects with B kick-out equations: application to the simulation of boron ted

NASA Astrophysics Data System (ADS)

Lampin, E.; Cristiano, F.; Lamrani, Y.; Colombeau, B.

2004-02-01

We present simulations of B TED based on a complete calculation of the extended defect growth/shrinkage during annealing. The Si self-interstitial supersaturation calculated at the extended defect depth is coupled to the set of equations for the B kick-out diffusion through a generation/recombination term in the diffusion equation of the Si self-interstitials. The simulations are compared to the measurements performed on a Si wafer containing several B marker layers, where the amount of TED varies from one peak to the other. The good agreement obtained on this experiment is very promising for the application of these calculations to the case of ultra-shallow B + implants.

Simulation of drop movement over an inclined surface using smoothed particle hydrodynamics.

PubMed

Das, Arup K; Das, Prasanta K

2009-10-06

Smoothed particle hydrodynamics (SPH) is used to numerically simulate the movement of drops down an inclined plane. Diffuse interfaces have been assumed for tracking the motion of the contact line. The asymmetric shape of the three-dimensional drop and the variation of contact angle along its periphery can be calculated using the simulation. During the motion of a liquid drop down an inclined plane, an internal circulation of liquid particles is observed due to gravitational pull which causes periodic change in the drop shape. The critical angle of inclination required for the inception of drop motion is also evaluated for different fluids as a function of drop volume. The numerical predictions exhibit a good agreement with the published experimental results.

Lattice Boltzmann method for rain-induced overland flow

NASA Astrophysics Data System (ADS)

Ding, Yu; Liu, Haifei; Peng, Yong; Xing, Liming

2018-07-01

Complex rainfall situations can generate overland flow with complex hydrodynamic characteristics, affecting the surface configuration (i.e. sheet erosion) and environment to varying degrees. Reliable numerical simulations can provide a scientific method for the optimization of environmental management. A mesoscopic numerical method, the lattice Boltzmann method, was employed to simulate overland flows. To deal with complex rainfall, two schemes were introduced to improve the lattice Boltzmann equation and the local equilibrium function, respectively. Four typical cases with differences in rainfall, bed roughness, and slopes were selected to test the accuracy and applicability of the proposed schemes. It was found that the simulated results were in good agreement with the experimental data, analytical values, and the results produced by other models.

Determination of the transmission coefficients for quantum structures using FDTD method.

PubMed

Peng, Yangyang; Wang, Xiaoying; Sui, Wenquan

2011-12-01

The purpose of this work is to develop a simple method to incorporate quantum effect in traditional finite-difference time-domain (FDTD) simulators. Witch could make it possible to co-simulate systems include quantum structures and traditional components. In this paper, tunneling transmission coefficient is calculated by solving time-domain Schrödinger equation with a developed FDTD technique, called FDTD-S method. To validate the feasibility of the method, a simple resonant tunneling diode (RTD) structure model has been simulated using the proposed method. The good agreement between the numerical and analytical results proves its accuracy. The effectness and accuracy of this approach makes it a potential method for analysis and design of hybrid systems includes quantum structures and traditional components.

Secondary ionisations in a wall-less ion-counting nanodosimeter: quantitative analysis and the effect on the comparison of measured and simulated track structure parameters in nanometric volumes

NASA Astrophysics Data System (ADS)

Hilgers, Gerhard; Bug, Marion U.; Gargioni, Elisabetta; Rabus, Hans

2015-10-01

The object of investigation in nanodosimetry is the physical characteristics of the microscopic structure of ionising particle tracks, i.e. the sequence of the interaction types and interaction sites of a primary particle and all its secondaries, which reflects the stochastic nature of the radiation interaction. In view of the upcoming radiation therapy with protons and carbon ions, the ionisation structure of the ion track is of particular interest. Owing to limitations in current detector technology, the only way to determine the ionisation cluster size distribution in a DNA segment is to simulate the particle track structure in condensed matter. This is done using dedicated computer programs based on Monte Carlo procedures simulating the interaction of the primary ions with the target. Hence, there is a need to benchmark these computer codes using suitable experimental data. Ionisation cluster size distributions produced in the nanodosimeter's sensitive volume by monoenergetic protons and alpha particles (with energies between 0.1 MeV and 20 MeV) were measured at the PTB ion accelerator facilities. C3H8 and N2 were alternately used as the working gas. The measured data were compared with the simulation results obtained with the PTB Monte-Carlo code PTra [B. Grosswendt, Radiat. Environ. Biophys. 41, 103 (2002); M.U. Bug, E. Gargioni, H. Nettelbeck, W.Y. Baek, G. Hilgers, A.B. Rosenfeld, H. Rabus, Phys. Rev. E 88, 043308 (2013)]. Measured and simulated characteristics of the particle track structure are generally in good agreement for protons over the entire energy range investigated. For alpha particles with energies higher than the Bragg peak energy, a good agreement can also be seen, whereas for energies lower than the Bragg peak energy differences of as much as 25% occur. Significant deviations are only observed for large ionisation cluster sizes. These deviations can be explained by a background consisting of secondary ions. These ions are produced in the region downstream of the extraction aperture by electrons with a kinetic energy of about 2.5 keV, which are themselves released by ions of the "primary" ionisation cluster hitting an electrode in the ion transport system. Including this background of secondary ions in the simulated cluster size distributions leads to a significantly better agreement between measured and simulated data, especially for large ionisation clusters.

Enhancing the revision of the static geological model of the Stuttgart Formation at the Ketzin pilot site by integration of reservoir simulations and 3D seismics

NASA Astrophysics Data System (ADS)

Kempka, Thomas; Norden, Ben; Ivanova, Alexandra; Lüth, Stefan

2017-04-01

Pilot-scale carbon dioxide storage has been performed at the Ketzin pilot site in Germany from June 2007 to August 2013 with about 67 kt of CO2 injected into the Upper Triassic Stuttgart Formation. In this context, the main aims focussed on verification of the technical feasibility of CO2 storage in saline aquifers and development of efficient strategies for CO2 behaviour monitoring and prediction. A static geological model has been already developed at an early stage of this undertaking, and continuously revised with the availability of additional geological and operational data as well as by means of reservoir simulations, allowing for revisions in line with the efforts to achieve a solid history match in view of well bottomhole pressures and CO2 arrival times at the observation wells. Three 3D seismic campaigns followed the 2005 3D seismic baseline in 2009, 2012 and 2015. Consequently, the interpreted seismic data on spatial CO2 thickness distributions in the storage reservoir as well as seismic CO2 detection limits from recent conformity studies enabled us to enhance the previous history-matching results by adding a spatial component to the previous observations, limited to points only. For that purpose, we employed the latest version of the history-matched static geological reservoir model and revised the gridding scheme of the reservoir simulation model by coarsening and introducing local grid refinements at the areas of interest. Further measures to ensure computational efficiency included the application of the MUFITS reservoir simulator (BLACKOIL module) with PVT data derived from the MUFITS GASSTORE module. Observations considered in the inverse model calibration for a simulation time of about 5 years included well bottomhole pressures, CO2 arrival times and seismically determined CO2 thickness maps for 2009 and 2012. Pilot points were employed by means of the PEST++ inverse simulation framework to apply permeability multipliers, interpolated by kriging to the reservoir simulation model grid. Our results exhibit an excellent well bottomhole pressure match, good agreement with the observed CO2 arrival times at the observation wells, a reasonable agreement of the spatial CO2 distribution with the CO2 thickness maps derived from the 2009, 2012 and 2015 3D seismic campaigns as well as a good agreement with hydraulic tests conducted before CO2 injection. Hence, the inversely determined permeability multipliers provide an excellent basis for further revision of the static geological model of the Stuttgart Formation.

Benchmarking of measurement and simulation of transverse rms-emittance growth

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

Jeon, Dong-O

2008-01-01

Transverse emittance growth along the Alvarez DTL section is a major concern with respect to the preservation of beam quality of high current beams at the GSI UNILAC. In order to define measures to reduce this growth appropriated tools to simulate the beam dynamics are indispensable. This paper is about the benchmarking of three beam dynamics simulation codes, i.e. DYNAMION, PARMILA, and PARTRAN against systematic measurements of beam emittances for different machine settings. Experimental set-ups, data reduction, the preparation of the simulations, and the evaluation of the simulations will be described. It was found that the measured 100%-rmsemittances behind themore » DTL exceed the simulated values. Comparing measured 90%-rms-emittances to the simulated 95%-rms-emittances gives fair to good agreement instead. The sum of horizontal and vertical emittances is even described well by the codes as long as experimental 90%-rmsemittances are compared to simulated 95%-rms-emittances. Finally, the successful reduction of transverse emittance growth by systematic beam matching is reported.« less

FT-IR and Raman spectra, DFT and SQMFF calculations for geometrical interpretation and vibrational analysis of 3-nitro-p-toluic acid

NASA Astrophysics Data System (ADS)

Nataraj, A.; Balachandran, V.; Karthick, T.

2012-08-01

The Fourier transform infrared (FT-IR) and FT-Raman of 3-nitro-p-toluic acid (NTA) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated with the help of ab initio and density functional theory (DFT) methods. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The optimized geometric bond lengths and bond angles obtained by computation show good agreement with experimental data of the relative compound. The computed dimer parameters also show good agreement with experimental data. The first hyperpolarizability (β0) of this noval molecular system and related properties (β, α0, and Δα) of NTA are calculated using B3LYP/6-311++G(d,p) method on the finite-field approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* and π* antibonding orbital and second order delocalization energies E(2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. The calculated HOMO and LUMO energies also show that charge transfer occurs within the molecule. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra.

Gas adsorption in Mg-porphyrin-based porous organic frameworks: A computational simulation by first-principles derived force field.

PubMed

Pang, Yujia; Li, Wenliang; Zhang, Jingping

2017-09-15

A novel type of porous organic frameworks, based on Mg-porphyrin, with diamond-like topology, named POF-Mgs is computationally designed, and the gas uptakes of CO 2 , H 2 , N 2 , and H 2 O in POF-Mgs are investigated by Grand canonical Monte Carlo simulations based on first-principles derived force fields (FF). The FF, which describes the interactions between POF-Mgs and gases, are fitted by dispersion corrected double-hybrid density functional theory, B2PLYP-D3. The good agreement between the obtained FF and the first-principle energies data confirms the reliability of the FF. Furthermore our simulation shows the presence of a small amount of H 2 O (≤ 0.01 kPa) does not much affect the adsorption quantity of CO 2 , but the presence of higher partial pressure of H 2 O (≥ 0.1 kPa) results in the CO 2 adsorption decrease significantly. The good performance of POF-Mgs in the simulation inspires us to design novel porous materials experimentally for gas adsorption and purification. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Improved modeling of GaN HEMTs for predicting thermal and trapping-induced-kink effects

NASA Astrophysics Data System (ADS)

Jarndal, Anwar; Ghannouchi, Fadhel M.

2016-09-01

In this paper, an improved modeling approach has been developed and validated for GaN high electron mobility transistors (HEMTs). The proposed analytical model accurately simulates the drain current and its inherent trapping and thermal effects. Genetic-algorithm-based procedure is developed to automatically find the fitting parameters of the model. The developed modeling technique is implemented on a packaged GaN-on-Si HEMT and validated by DC and small-/large-signal RF measurements. The model is also employed for designing and realizing a switch-mode inverse class-F power amplifier. The amplifier simulations showed a very good agreement with RF large-signal measurements.

Numerical simulation of magnetic interactions in polycrystalline YFeO 3

NASA Astrophysics Data System (ADS)

Lima, E.; Martins, T. B.; Rechenberg, H. R.; Goya, G. F.; Cavelius, C.; Rapalaviciute, R.; Hao, S.; Mathur, S.

The magnetic behavior of polycrystalline yttrium orthoferrite was studied from the experimental and theoretical points of view. Magnetization measurements up to 170 kOe were carried out on a single-phase YFeO 3 sample synthesized from heterobimetallic alkoxides. The complex interplay between weak-ferromagnetic and antiferromagnetic interactions, observed in the experimental M( H) curves, was successfully simulated by locally minimizing the magnetic energy of two interacting Fe sublattices. The resulting values of exchange field ( HE=5590 kOe), anisotropy field ( HA=0.5 kOe) and Dzyaloshinsky-Moriya antisymmetric field ( HD=149 kOe) are in good agreement with previous reports on this system.

Advanced laser modeling with BLAZE multiphysics

NASA Astrophysics Data System (ADS)

Palla, Andrew D.; Carroll, David L.; Gray, Michael I.; Suzuki, Lui

2017-01-01

The BLAZE Multiphysics™ software simulation suite was specifically developed to model highly complex multiphysical systems in a computationally efficient and highly scalable manner. These capabilities are of particular use when applied to the complexities associated with high energy laser systems that combine subsonic/transonic/supersonic fluid dynamics, chemically reacting flows, laser electronics, heat transfer, optical physics, and in some cases plasma discharges. In this paper we present detailed cw and pulsed gas laser calculations using the BLAZE model with comparisons to data. Simulations of DPAL, XPAL, ElectricOIL (EOIL), and the optically pumped rare gas laser were found to be in good agreement with experimental data.

On the red giant titanium oxide bands

NASA Astrophysics Data System (ADS)

Hanni, L.; Sitska, J.

1985-12-01

The dependence of TiO absorption in cool oxygen-sequence giant stars on the Teff and log g of their atmospheres is investigated theoretically on the basis of spectra simulated using the computer program described by Hanni (1983) and the giant model atmospheres of Johnson et al. (1980). The temperature dependence of the intensity jumps at the head of the alpha(1.0) band is determined from simulated spectra, and the jumps are related to spectral types using the calibration of Ridgway et al. (1980). The results are presented in tables and graphs and shown to be in good agreement with the empirical Teff/intensity-jump correlation of Boyarchuk (1969).

Phase diagram of two-dimensional hard rods from fundamental mixed measure density functional theory

NASA Astrophysics Data System (ADS)

Wittmann, René; Sitta, Christoph E.; Smallenburg, Frank; Löwen, Hartmut

2017-10-01

A density functional theory for the bulk phase diagram of two-dimensional orientable hard rods is proposed and tested against Monte Carlo computer simulation data. In detail, an explicit density functional is derived from fundamental mixed measure theory and freely minimized numerically for hard discorectangles. The phase diagram, which involves stable isotropic, nematic, smectic, and crystalline phases, is obtained and shows good agreement with the simulation data. Our functional is valid for a multicomponent mixture of hard particles with arbitrary convex shapes and provides a reliable starting point to explore various inhomogeneous situations of two-dimensional hard rods and their Brownian dynamics.

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electronically non-adiabatic processes

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

Cotton, Stephen J.; Miller, William H., E-mail: millerwh@berkeley.edu

A recently described symmetrical windowing methodology [S. J. Cotton and W. H. Miller, J. Phys. Chem. A 117, 7190 (2013)] for quasi-classical trajectory simulations is applied here to the Meyer-Miller [H.-D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979)] model for the electronic degrees of freedom in electronically non-adiabatic dynamics. Results generated using this classical approach are observed to be in very good agreement with accurate quantum mechanical results for a variety of test applications, including problems where coherence effects are significant such as the challenging asymmetric spin-boson system.

Dose mapping using MCNP code and experiment for SVST-Co-60/B irradiator in Vietnam.

PubMed

Tran, Van Hung; Tran, Khac An

2010-06-01

By using MCNP code and ethanol-chlorobenzene (ECB) dosimeters the simulations and measurements of absorbed dose distribution in a tote-box of the Cobalt-60 irradiator, SVST-Co60/B at VINAGAMMA have been done. Based on the results Dose Uniformity Ratios (DUR), positions and values of minimum and maximum dose extremes in a tote-box, and efficiency of the irradiator for the different dummy densities have been gained. There is a good agreement between simulation and experimental results in comparison and they have valuable meanings for operation of the irradiator. Copyright 2010 Elsevier Ltd. All rights reserved.

Structure of ternary additive hard-sphere fluid mixtures.

PubMed

Malijevský, Alexander; Malijevský, Anatol; Yuste, Santos B; Santos, Andrés; López de Haro, Mariano

2002-12-01

Monte Carlo simulations on the structural properties of ternary fluid mixtures of additive hard spheres are reported. The results are compared with those obtained from a recent analytical approximation [S. B. Yuste, A. Santos, and M. López de Haro, J. Chem. Phys. 108, 3683 (1998)] to the radial distribution functions of hard-sphere mixtures and with the results derived from the solution of the Ornstein-Zernike integral equation with both the Martynov-Sarkisov and the Percus-Yevick closures. Very good agreement between the results of the first two approaches and simulation is observed, with a noticeable improvement over the Percus-Yevick predictions especially near contact.

Evaluating operational vacuum for landfill biogas extraction.

PubMed

Fabbricino, Massimiliano

2007-01-01

This manuscript proposes a practical methodology for estimating the operational vacuum for landfill biogas extraction from municipal landfills. The procedure is based on two sub-models which simulate landfill gas production from organic waste decomposition and distribution of gas pressure and gas movement induced by suction at a blower station. The two models are coupled in a single mass balance equation, obtaining a relationship between the operational vacuum and the amount of landfill gas that can be extracted from an assigned system of vertical wells. To better illustrate the procedure, it is applied to a case study, where a good agreement between simulated and measured data, within +/- 30%, is obtained.

Brownian systems with spatially inhomogeneous activity

NASA Astrophysics Data System (ADS)

Sharma, A.; Brader, J. M.

2017-09-01

We generalize the Green-Kubo approach, previously applied to bulk systems of spherically symmetric active particles [J. Chem. Phys. 145, 161101 (2016), 10.1063/1.4966153], to include spatially inhomogeneous activity. The method is applied to predict the spatial dependence of the average orientation per particle and the density. The average orientation is given by an integral over the self part of the Van Hove function and a simple Gaussian approximation to this quantity yields an accurate analytical expression. Taking this analytical result as input to a dynamic density functional theory approximates the spatial dependence of the density in good agreement with simulation data. All theoretical predictions are validated using Brownian dynamics simulations.

RELATIVISTIC CYCLOTRON INSTABILITY IN ANISOTROPIC PLASMAS

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

López, Rodrigo A.; Moya, Pablo S.; Muñoz, Víctor

2016-11-20

A sufficiently large temperature anisotropy can sometimes drive various types of electromagnetic plasma micro-instabilities, which can play an important role in the dynamics of relativistic pair plasmas in space, astrophysics, and laboratory environments. Here, we provide a detailed description of the cyclotron instability of parallel propagating electromagnetic waves in relativistic pair plasmas on the basis of a relativistic anisotropic distribution function. Using plasma kinetic theory and particle-in-cell simulations, we study the influence of the relativistic temperature and the temperature anisotropy on the collective and noncollective modes of these plasmas. Growth rates and dispersion curves from the linear theory show amore » good agreement with simulations results.« less

Energy consumption analysis of the Venus Deep Space Station (DSS-13)

NASA Technical Reports Server (NTRS)

Hayes, N. V.

1983-01-01

This report continues the energy consumption analysis and verification study of the tracking stations of the Goldstone Deep Space Communications Complex, and presents an audit of the Venus Deep Space Station (DSS 13). Due to the non-continuous radioastronomy research and development operations at the station, estimations of energy usage were employed in the energy consumption simulation of both the 9-meter and 26-meter antenna buildings. A 17.9% decrease in station energy consumption was experienced over the 1979-1981 years under study. A comparison of the ECP computer simulations and the station's main watt-hour meter readings showed good agreement.

Wave propagation modeling in composites reinforced by randomly oriented fibers

NASA Astrophysics Data System (ADS)

Kudela, Pawel; Radzienski, Maciej; Ostachowicz, Wieslaw

2018-02-01

A new method for prediction of elastic constants in randomly oriented fiber composites is proposed. It is based on mechanics of composites, the rule of mixtures and total mass balance tailored to the spectral element mesh composed of 3D brick elements. Selected elastic properties predicted by the proposed method are compared with values obtained by another theoretical method. The proposed method is applied for simulation of Lamb waves in glass-epoxy composite plate reinforced by randomly oriented fibers. Full wavefield measurements conducted by the scanning laser Doppler vibrometer are in good agreement with simulations performed by using the time domain spectral element method.

Analysis and modeling of subgrid scalar mixing using numerical data

NASA Technical Reports Server (NTRS)

Girimaji, Sharath S.; Zhou, YE

1995-01-01

Direct numerical simulations (DNS) of passive scalar mixing in isotropic turbulence is used to study, analyze and, subsequently, model the role of small (subgrid) scales in the mixing process. In particular, we attempt to model the dissipation of the large scale (supergrid) scalar fluctuations caused by the subgrid scales by decomposing it into two parts: (1) the effect due to the interaction among the subgrid scales; and (2) the effect due to interaction between the supergrid and the subgrid scales. Model comparisons with DNS data show good agreement. This model is expected to be useful in the large eddy simulations of scalar mixing and reaction.

Assessment of stretched vortex subgrid-scale models for LES of incompressible inhomogeneous turbulent flow

PubMed Central

Shetty, Dinesh A.; Frankel, Steven H.

2013-01-01

Summary The physical space version of the stretched vortex subgrid scale model [Phys. Fluids 12, 1810 (2000)] is tested in large eddy simulations (LES) of the turbulent lid driven cubic cavity flow. LES is carried out using a higher order finite-difference method [J. Comput. Phys. 229, 8802 (2010)]. The effects of different vortex orientation models and subgrid turbulence spectrums are assessed through comparisons of the LES predictions against direct numerical simulations (DNS) [Phys. Fluids 12, 1363 (2000)]. Three Reynolds numbers 12000, 18000, and 22000 are studied. Good agreement with the DNS data for the mean and fluctuating quantities is observed. PMID:24187423

Frequency comb generation in a continuously pumped optical parametric oscillator

NASA Astrophysics Data System (ADS)

Mosca, S.; Parisi, M.; Ricciardi, I.; Leo, F.; Hansson, T.; Erkintalo, M.; Maddaloni, P.; De Natale, P.; Wabnitz, S.; De Rosa, M.

2018-02-01

We demonstrate optical frequency comb generation in a continuously pumped optical parametric oscillator, in the parametric region around half of the pump frequency. We also model the dynamics of such quadratic combs using a single time-domain mean-field equation, and obtain simulation results that are in good agreement with experimentally observed spectra. Moreover, we numerically investigate the coherence properties of simulated combs, showing the existence of correlated and phase-locked combs. Our work could pave the way for a new class of frequency comb sources, which may enable straightforward access to new spectral regions and stimulate novel applications of frequency combs.

Direct magnetocaloric characterization and simulation of thermomagnetic cycles

NASA Astrophysics Data System (ADS)

Porcari, G.; Buzzi, M.; Cugini, F.; Pellicelli, R.; Pernechele, C.; Caron, L.; Brück, E.; Solzi, M.

2013-07-01

An experimental setup for the direct measurement of the magnetocaloric effect capable of simulating high frequency magnetothermal cycles on laboratory-scale samples is described. The study of the magnetocaloric properties of working materials under operative conditions is fundamental for the development of innovative devices. Frequency and time dependent characterization can provide essential information on intrinsic features such as magnetic field induced fatigue in materials undergoing first order magnetic phase transitions. A full characterization of the adiabatic temperature change performed for a sample of Gadolinium across its Curie transition shows the good agreement between our results and literature data and in-field differential scanning calorimetry.

Limits of quantitation - Yet another suggestion

NASA Astrophysics Data System (ADS)

Carlson, Jill; Wysoczanski, Artur; Voigtman, Edward

2014-06-01

The work presented herein suggests that the limit of quantitation concept may be rendered substantially less ambiguous and ultimately more useful as a figure of merit by basing it upon the significant figure and relative measurement error ideas due to Coleman, Auses and Gram, coupled with the correct instantiation of Currie's detection limit methodology. Simple theoretical results are presented for a linear, univariate chemical measurement system with homoscedastic Gaussian noise, and these are tested against both Monte Carlo computer simulations and laser-excited molecular fluorescence experimental results. Good agreement among experiment, theory and simulation is obtained and an easy extension to linearly heteroscedastic Gaussian noise is also outlined.

Accurate Computation of Electric Field Enhancement Factors for Metallic Nanoparticles Using the Discrete Dipole Approximation

PubMed Central

2010-01-01

We model the response of nanoscale Ag prolate spheroids to an external uniform static electric field using simulations based on the discrete dipole approximation, in which the spheroid is represented as a collection of polarizable subunits. We compare the results of simulations that employ subunit polarizabilities derived from the Clausius–Mossotti relation with those of simulations that employ polarizabilities that include a local environmental correction for subunits near the spheroid’s surface [Rahmani et al. Opt Lett 27: 2118 (2002)]. The simulations that employ corrected polarizabilities give predictions in very good agreement with exact results obtained by solving Laplace’s equation. In contrast, simulations that employ uncorrected Clausius–Mossotti polarizabilities substantially underestimate the extent of the electric field “hot spot” near the spheroid’s sharp tip, and give predictions for the field enhancement factor near the tip that are 30 to 50% too small. PMID:20672062

Simulations of 6-DOF Motion with a Cartesian Method

NASA Technical Reports Server (NTRS)

Murman, Scott M.; Aftosmis, Michael J.; Berger, Marsha J.; Kwak, Dochan (Technical Monitor)

2003-01-01

Coupled 6-DOF/CFD trajectory predictions using an automated Cartesian method are demonstrated by simulating a GBU-32/JDAM store separating from an F-18C aircraft. Numerical simulations are performed at two Mach numbers near the sonic speed, and compared with flight-test telemetry and photographic-derived data. Simulation results obtained with a sequential-static series of flow solutions are contrasted with results using a time-dependent flow solver. Both numerical methods show good agreement with the flight-test data through the first half of the simulations. The sequential-static and time-dependent methods diverge over the last half of the trajectory prediction. after the store produces peak angular rates. A cost comparison for the Cartesian method is included, in terms of absolute cost and relative to computing uncoupled 6-DOF trajectories. A detailed description of the 6-DOF method, as well as a verification of its accuracy, is provided in an appendix.

Validation of pore network simulations of ex-situ water distributions in a gas diffusion layer of proton exchange membrane fuel cells with X-ray tomographic images

NASA Astrophysics Data System (ADS)

Agaesse, Tristan; Lamibrac, Adrien; Büchi, Felix N.; Pauchet, Joel; Prat, Marc

2016-11-01

Understanding and modeling two-phase flows in the gas diffusion layer (GDL) of proton exchange membrane fuel cells are important in order to improve fuel cells performance. They are scientifically challenging because of the peculiarities of GDLs microstructures. In the present work, simulations on a pore network model are compared to X-ray tomographic images of water distributions during an ex-situ water invasion experiment. A method based on watershed segmentation was developed to extract a pore network from the 3D segmented image of the dry GDL. Pore network modeling and a full morphology model were then used to perform two-phase simulations and compared to the experimental data. The results show good agreement between experimental and simulated microscopic water distributions. Pore network extraction parameters were also benchmarked using the experimental data and results from full morphology simulations.

Modeling of Semiconductor Optical Amplifier Gain Characteristics for Amplification and Switching

NASA Astrophysics Data System (ADS)

Mahad, Farah Diana; Sahmah, Abu; Supa'at, M.; Idrus, Sevia Mahdaliza; Forsyth, David

2011-05-01

The Semiconductor Optical Amplifier (SOA) is presently commonly used as a booster or pre-amplifier in some communication networks. However, SOAs are also a strong candidate for utilization as multi-functional elements in future all-optical switching, regeneration and also wavelength conversion schemes. With this in mind, the purpose of this paper is to simulate the performance of the SOA for improved amplification and switching functions. The SOA is modeled and simulated using OptSim software. In order to verify the simulated results, a MATLAB mathematical model is also used to aid the design of the SOA. Using the model, the gain difference between simulated and mathematical results in the unsaturated region is <1dB. The mathematical analysis is in good agreement with the simulation result, with only a small offset due to inherent software limitations in matching the gain dynamics of the SOA.

Principal component and normal mode analysis of proteins; a quantitative comparison using the GroEL subunit.

PubMed

Skjaerven, Lars; Martinez, Aurora; Reuter, Nathalie

2011-01-01

Principal component analysis (PCA) and normal mode analysis (NMA) have emerged as two invaluable tools for studying conformational changes in proteins. To compare these approaches for studying protein dynamics, we have used a subunit of the GroEL chaperone, whose dynamics is well characterized. We first show that both PCA on trajectories from molecular dynamics (MD) simulations and NMA reveal a general dynamical behavior in agreement with what has previously been described for GroEL. We thus compare the reproducibility of PCA on independent MD runs and subsequently investigate the influence of the length of the MD simulations. We show that there is a relatively poor one-to-one correspondence between eigenvectors obtained from two independent runs and conclude that caution should be taken when analyzing principal components individually. We also observe that increasing the simulation length does not improve the agreement with the experimental structural difference. In fact, relatively short MD simulations are sufficient for this purpose. We observe a rapid convergence of the eigenvectors (after ca. 6 ns). Although there is not always a clear one-to-one correspondence, there is a qualitatively good agreement between the movements described by the first five modes obtained with the three different approaches; PCA, all-atoms NMA, and coarse-grained NMA. It is particularly interesting to relate this to the computational cost of the three methods. The results we obtain on the GroEL subunit contribute to the generalization of robust and reproducible strategies for the study of protein dynamics, using either NMA or PCA of trajectories from MD simulations. © 2010 Wiley-Liss, Inc.

Evaluation of a breast software model for 2D and 3D X-ray imaging studies of the breast.

PubMed

Baneva, Yanka; Bliznakova, Kristina; Cockmartin, Lesley; Marinov, Stoyko; Buliev, Ivan; Mettivier, Giovanni; Bosmans, Hilde; Russo, Paolo; Marshall, Nicholas; Bliznakov, Zhivko

2017-09-01

In X-ray imaging, test objects reproducing breast anatomy characteristics are realized to optimize issues such as image processing or reconstruction, lesion detection performance, image quality and radiation induced detriment. Recently, a physical phantom with a structured background has been introduced for both 2D mammography and breast tomosynthesis. A software version of this phantom and a few related versions are now available and a comparison between these 3D software phantoms and the physical phantom will be presented. The software breast phantom simulates a semi-cylindrical container filled with spherical beads of different diameters. Four computational breast phantoms were generated with a dedicated software application and for two of these, physical phantoms are also available and they are used for the side by side comparison. Planar projections in mammography and tomosynthesis were simulated under identical incident air kerma conditions. Tomosynthesis slices were reconstructed with an in-house developed reconstruction software. In addition to a visual comparison, parameters like fractal dimension, power law exponent β and second order statistics (skewness, kurtosis) of planar projections and tomosynthesis reconstructed images were compared. Visually, an excellent agreement between simulated and real planar and tomosynthesis images is observed. The comparison shows also an overall very good agreement between parameters evaluated from simulated and experimental images. The computational breast phantoms showed a close match with their physical versions. The detailed mathematical analysis of the images confirms the agreement between real and simulated 2D mammography and tomosynthesis images. The software phantom is ready for optimization purpose and extrapolation of the phantom to other breast imaging techniques. Copyright © 2017 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

Describing Peripancreatic Collections According to the Revised Atlanta Classification of Acute Pancreatitis: An International Interobserver Agreement Study.

PubMed

Bouwense, Stefan A; van Brunschot, Sandra; van Santvoort, Hjalmar C; Besselink, Marc G; Bollen, Thomas L; Bakker, Olaf J; Banks, Peter A; Boermeester, Marja A; Cappendijk, Vincent C; Carter, Ross; Charnley, Richard; van Eijck, Casper H; Freeny, Patrick C; Hermans, John J; Hough, David M; Johnson, Colin D; Laméris, Johan S; Lerch, Markus M; Mayerle, Julia; Mortele, Koenraad J; Sarr, Michael G; Stedman, Brian; Vege, Santhi Swaroop; Werner, Jens; Dijkgraaf, Marcel G; Gooszen, Hein G; Horvath, Karen D

2017-08-01

Severe acute pancreatitis is associated with peripancreatic morphologic changes as seen on imaging. Uniform communication regarding these morphologic findings is crucial for accurate diagnosis and treatment. For the original 1992 Atlanta classification, interobserver agreement is poor. We hypothesized that for the revised Atlanta classification, interobserver agreement will be better. An international, interobserver agreement study was performed among expert and nonexpert radiologists (n = 14), surgeons (n = 15), and gastroenterologists (n = 8). Representative computed tomographies of all stages of acute pancreatitis were selected from 55 patients and were assessed according to the revised Atlanta classification. The interobserver agreement was calculated among all reviewers and subgroups, that is, expert and nonexpert reviewers; interobserver agreement was defined as poor (≤0.20), fair (0.21-0.40), moderate (0.41-0.60), good (0.61-0.80), or very good (0.81-1.00). Interobserver agreement among all reviewers was good (0.75 [standard deviation, 0.21]) for describing the type of acute pancreatitis and good (0.62 [standard deviation, 0.19]) for the type of peripancreatic collection. Expert radiologists showed the best and nonexpert clinicians the lowest interobserver agreement. Interobserver agreement was good for the revised Atlanta classification, supporting the importance for widespread adaption of this revised classification for clinical and research communications.

Smoothed particle hydrodynamics model for Landau-Lifshitz-Navier-Stokes and advection-diffusion equations

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

Kordilla, Jannes, E-mail: jkordil@gwdg.de; Pan, Wenxiao, E-mail: Wenxiao.Pan@pnnl.gov; Tartakovsky, Alexandre, E-mail: alexandre.tartakovsky@pnnl.gov

2014-12-14

We propose a novel smoothed particle hydrodynamics (SPH) discretization of the fully coupled Landau-Lifshitz-Navier-Stokes (LLNS) and stochastic advection-diffusion equations. The accuracy of the SPH solution of the LLNS equations is demonstrated by comparing the scaling of velocity variance and the self-diffusion coefficient with kinetic temperature and particle mass obtained from the SPH simulations and analytical solutions. The spatial covariance of pressure and velocity fluctuations is found to be in a good agreement with theoretical models. To validate the accuracy of the SPH method for coupled LLNS and advection-diffusion equations, we simulate the interface between two miscible fluids. We study formationmore » of the so-called “giant fluctuations” of the front between light and heavy fluids with and without gravity, where the light fluid lies on the top of the heavy fluid. We find that the power spectra of the simulated concentration field are in good agreement with the experiments and analytical solutions. In the absence of gravity, the power spectra decay as the power −4 of the wavenumber—except for small wavenumbers that diverge from this power law behavior due to the effect of finite domain size. Gravity suppresses the fluctuations, resulting in much weaker dependence of the power spectra on the wavenumber. Finally, the model is used to study the effect of thermal fluctuation on the Rayleigh-Taylor instability, an unstable dynamics of the front between a heavy fluid overlaying a light fluid. The front dynamics is shown to agree well with the analytical solutions.« less

Measurement and simulation of the TRR BNCT beam parameters

NASA Astrophysics Data System (ADS)

Bavarnegin, Elham; Sadremomtaz, Alireza; Khalafi, Hossein; Kasesaz, Yaser; Golshanian, Mohadeseh; Ghods, Hossein; Ezzati, Arsalan; Keyvani, Mehdi; Haddadi, Mohammad

2016-09-01

Recently, the configuration of the Tehran Research Reactor (TRR) thermal column has been modified and a proper thermal neutron beam for preclinical Boron Neutron Capture Therapy (BNCT) has been obtained. In this study, simulations and experimental measurements have been carried out to identify the BNCT beam parameters including the beam uniformity, the distribution of the thermal neutron dose, boron dose, gamma dose in a phantom and also the Therapeutic Gain (TG). To do this, the entire TRR structure including the reactor core, pool, the thermal column and beam tubes have been modeled using MCNPX Monte Carlo code. To measure in-phantom dose distribution a special head phantom has been constructed and foil activation techniques and TLD700 dosimeter have been used. The results show that there is enough uniformity in TRR thermal BNCT beam. TG parameter has the maximum value of 5.7 at the depth of 1 cm from the surface of the phantom, confirming that TRR thermal neutron beam has potential for being used in treatment of superficial brain tumors. For the purpose of a clinical trial, more modifications need to be done at the reactor, as, for example design, and construction of a treatment room at the beam exit which is our plan for future. To date, this beam is usable for biological studies and animal trials. There is a relatively good agreement between simulation and measurement especially within a diameter of 10 cm which is the dimension of usual BNCT beam ports. This relatively good agreement enables a more precise prediction of the irradiation conditions needed for future experiments.

Smoothed particle hydrodynamics model for Landau-Lifshitz-Navier-Stokes and advection-diffusion equations.

PubMed

Kordilla, Jannes; Pan, Wenxiao; Tartakovsky, Alexandre

2014-12-14

We propose a novel smoothed particle hydrodynamics (SPH) discretization of the fully coupled Landau-Lifshitz-Navier-Stokes (LLNS) and stochastic advection-diffusion equations. The accuracy of the SPH solution of the LLNS equations is demonstrated by comparing the scaling of velocity variance and the self-diffusion coefficient with kinetic temperature and particle mass obtained from the SPH simulations and analytical solutions. The spatial covariance of pressure and velocity fluctuations is found to be in a good agreement with theoretical models. To validate the accuracy of the SPH method for coupled LLNS and advection-diffusion equations, we simulate the interface between two miscible fluids. We study formation of the so-called "giant fluctuations" of the front between light and heavy fluids with and without gravity, where the light fluid lies on the top of the heavy fluid. We find that the power spectra of the simulated concentration field are in good agreement with the experiments and analytical solutions. In the absence of gravity, the power spectra decay as the power -4 of the wavenumber-except for small wavenumbers that diverge from this power law behavior due to the effect of finite domain size. Gravity suppresses the fluctuations, resulting in much weaker dependence of the power spectra on the wavenumber. Finally, the model is used to study the effect of thermal fluctuation on the Rayleigh-Taylor instability, an unstable dynamics of the front between a heavy fluid overlaying a light fluid. The front dynamics is shown to agree well with the analytical solutions.

Smoothed particle hydrodynamics model for Landau-Lifshitz Navier-Stokes and advection-diffusion equations

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

Kordilla, Jannes; Pan, Wenxiao; Tartakovsky, Alexandre M.

2014-12-14

We propose a novel Smoothed Particle Hydrodynamics (SPH) discretization of the fully-coupled Landau-Lifshitz-Navier-Stokes (LLNS) and advection-diffusion equations. The accuracy of the SPH solution of the LLNS equations is demonstrated by comparing the scaling of velocity variance and self-diffusion coefficient with kinetic temperature and particle mass obtained from the SPH simulations and analytical solutions. The spatial covariance of pressure and velocity fluctuations are found to be in a good agreement with theoretical models. To validate the accuracy of the SPH method for the coupled LLNS and advection-diffusion equations, we simulate the interface between two miscible fluids. We study the formation ofmore » the so-called giant fluctuations of the front between light and heavy fluids with and without gravity, where the light fluid lays on the top of the heavy fluid. We find that the power spectra of the simulated concentration field is in good agreement with the experiments and analytical solutions. In the absence of gravity the the power spectra decays as the power -4 of the wave number except for small wave numbers which diverge from this power law behavior due to the effect of finite domain size. Gravity suppresses the fluctuations resulting in the much weaker dependence of the power spectra on the wave number. Finally the model is used to study the effect of thermal fluctuation on the Rayleigh-Taylor instability, an unstable dynamics of the front between a heavy fluid overlying a light fluid. The front dynamics is shown to agree well with the analytical solutions.« less

An X-ray absorption spectroscopy study of the interactions of Ni2+ with yeast enolase.

PubMed

Wang, S; Scott, R A; Lebioda, L; Zhou, Z H; Brewer, J M

1995-05-15

An x-ray absorption spectroscopy (XAS) study was carried out at pH 7.6 on solutions of Ni2+ and yeast enolase depleted of its physiological cofactor (Mg2+) in the presence or absence of substrate/product, the very strongly bound competitive inhibitor 2-phosphonoacetohydroxamate and Mg2+. Both "conformational" and "catalytic" Ni2+ are distorted octahedral in coordination, in agreement with several spectroscopic studies but in contrast to the coordination in the crystal at pH 6.0. The data are consistent with direct coordination of what must be the catalytic Ni2+ to the phosphate of the substrate, in agreement with some previous data but in disagreement with recent interpretations by other workers. The ligands around the metal ions obtained from the x-ray structure give simulated XAS spectra in good agreement with the observed spectra.

The high-temperature heat capacity of the (Th,U)O 2 and (U,Pu)O 2 solid solutions

DOE PAGES

Valu, S. O.; Benes, O.; Manara, D.; ...

2016-11-09

The enthalpy increment data for the (Th,U)O 2 and (U,Pu)O 2 solid solutions are reviewed and complemented with new experimental data (400–1773 K) and many-body potential model simulations. The results of the review show that from room temperature up to about 2000 K the enthalpy data are in agreement with the additivity rule (Neumann-Kopp) in the whole composition range. Above 2000 K the effect of Oxygen Frenkel Pair (OFP) formation leads to an excess enthalpy (heat capacity) that is modeled using the enthalpy and entropy of OFP formation from the end-members. Here, a good agreement with existing experimental work ismore » observed, and a reasonable agreement with the results of the many-body potential model, which indicate the presence of the diffuse Bredig (superionic) transition that is not found in the experimental enthalpy increment data.« less

Multigrid direct numerical simulation of the whole process of flow transition in 3-D boundary layers

NASA Technical Reports Server (NTRS)

Liu, Chaoqun; Liu, Zhining

1993-01-01

A new technology was developed in this study which provides a successful numerical simulation of the whole process of flow transition in 3-D boundary layers, including linear growth, secondary instability, breakdown, and transition at relatively low CPU cost. Most other spatial numerical simulations require high CPU cost and blow up at the stage of flow breakdown. A fourth-order finite difference scheme on stretched and staggered grids, a fully implicit time marching technique, a semi-coarsening multigrid based on the so-called approximate line-box relaxation, and a buffer domain for the outflow boundary conditions were all used for high-order accuracy, good stability, and fast convergence. A new fine-coarse-fine grid mapping technique was developed to keep the code running after the laminar flow breaks down. The computational results are in good agreement with linear stability theory, secondary instability theory, and some experiments. The cost for a typical case with 162 x 34 x 34 grid is around 2 CRAY-YMP CPU hours for 10 T-S periods.

Computational Aerodynamic Simulations of a Spacecraft Cabin Ventilation Fan Design

NASA Technical Reports Server (NTRS)

Tweedt, Daniel L.

2010-01-01

Quieter working environments for astronauts are needed if future long-duration space exploration missions are to be safe and productive. Ventilation and payload cooling fans are known to be dominant sources of noise, with the International Space Station being a good case in point. To address this issue cost effectively, early attention to fan design, selection, and installation has been recommended, leading to an effort by NASA to examine the potential for small-fan noise reduction by improving fan aerodynamic design. As a preliminary part of that effort, the aerodynamics of a cabin ventilation fan designed by Hamilton Sundstrand has been simulated using computational fluid dynamics codes, and the computed solutions analyzed to quantify various aspects of the fan aerodynamics and performance. Four simulations were performed at the design rotational speed: two at the design flow rate and two at off-design flow rates. Following a brief discussion of the computational codes, various aerodynamic- and performance-related quantities derived from the computed flow fields are presented along with relevant flow field details. The results show that the computed fan performance is in generally good agreement with stated design goals.

An integrated assessment modeling framework for uncertainty studies in global and regional climate change: the MIT IGSM-CAM (version 1.0)

NASA Astrophysics Data System (ADS)

Monier, E.; Scott, J. R.; Sokolov, A. P.; Forest, C. E.; Schlosser, C. A.

2013-12-01

This paper describes a computationally efficient framework for uncertainty studies in global and regional climate change. In this framework, the Massachusetts Institute of Technology (MIT) Integrated Global System Model (IGSM), an integrated assessment model that couples an Earth system model of intermediate complexity to a human activity model, is linked to the National Center for Atmospheric Research (NCAR) Community Atmosphere Model (CAM). Since the MIT IGSM-CAM framework (version 1.0) incorporates a human activity model, it is possible to analyze uncertainties in emissions resulting from both uncertainties in the underlying socio-economic characteristics of the economic model and in the choice of climate-related policies. Another major feature is the flexibility to vary key climate parameters controlling the climate system response to changes in greenhouse gases and aerosols concentrations, e.g., climate sensitivity, ocean heat uptake rate, and strength of the aerosol forcing. The IGSM-CAM is not only able to realistically simulate the present-day mean climate and the observed trends at the global and continental scale, but it also simulates ENSO variability with realistic time scales, seasonality and patterns of SST anomalies, albeit with stronger magnitudes than observed. The IGSM-CAM shares the same general strengths and limitations as the Coupled Model Intercomparison Project Phase 3 (CMIP3) models in simulating present-day annual mean surface temperature and precipitation. Over land, the IGSM-CAM shows similar biases to the NCAR Community Climate System Model (CCSM) version 3, which shares the same atmospheric model. This study also presents 21st century simulations based on two emissions scenarios (unconstrained scenario and stabilization scenario at 660 ppm CO2-equivalent) similar to, respectively, the Representative Concentration Pathways RCP8.5 and RCP4.5 scenarios, and three sets of climate parameters. Results of the simulations with the chosen climate parameters provide a good approximation for the median, and the 5th and 95th percentiles of the probability distribution of 21st century changes in global mean surface air temperature from previous work with the IGSM. Because the IGSM-CAM framework only considers one particular climate model, it cannot be used to assess the structural modeling uncertainty arising from differences in the parameterization suites of climate models. However, comparison of the IGSM-CAM projections with simulations of 31 CMIP5 models under the RCP4.5 and RCP8.5 scenarios show that the range of warming at the continental scale shows very good agreement between the two ensemble simulations, except over Antarctica, where the IGSM-CAM overestimates the warming. This demonstrates that by sampling the climate system response, the IGSM-CAM, even though it relies on one single climate model, can essentially reproduce the range of future continental warming simulated by more than 30 different models. Precipitation changes projected in the IGSM-CAM simulations and the CMIP5 multi-model ensemble both display a large uncertainty at the continental scale. The two ensemble simulations show good agreement over Asia and Europe. However, the ranges of precipitation changes do not overlap - but display similar size - over Africa and South America, two continents where models generally show little agreement in the sign of precipitation changes and where CCSM3 tends to be an outlier. Overall, the IGSM-CAM provides an efficient and consistent framework to explore the large uncertainty in future projections of global and regional climate change associated with uncertainty in the climate response and projected emissions.

Ef: Software for Nonrelativistic Beam Simulation by Particle-in-Cell Algorithm

NASA Astrophysics Data System (ADS)

Boytsov, A. Yu.; Bulychev, A. A.

2018-04-01

Understanding of particle dynamics is crucial in construction of electron guns, ion sources and other types of nonrelativistic beam devices. Apart from external guiding and focusing systems, a prominent role in evolution of such low-energy beams is played by particle-particle interaction. Numerical simulations taking into account these effects are typically accomplished by a well-known particle-in-cell method. In practice, for convenient work a simulation program should not only implement this method, but also support parallelization, provide integration with CAD systems and allow access to details of the simulation algorithm. To address the formulated requirements, development of a new open source code - Ef - has been started. It's current features and main functionality are presented. Comparison with several analytical models demonstrates good agreement between the numerical results and the theory. Further development plans are discussed.

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.

Hybrid thermal link-wise artificial compressibility method

NASA Astrophysics Data System (ADS)

Obrecht, Christian; Kuznik, Frédéric

2015-10-01

Thermal flow prediction is a subject of interest from a scientific and engineering points of view. Our motivation is to develop an accurate, easy to implement and highly scalable method for convective flows simulation. To this end, we present an extension to the link-wise artificial compressibility method (LW-ACM) for thermal simulation of weakly compressible flows. The novel hybrid formulation uses second-order finite difference operators of the energy equation based on the same stencils as the LW-ACM. For validation purposes, the differentially heated cubic cavity was simulated. The simulations remained stable for Rayleigh numbers up to Ra =108. The Nusselt numbers at isothermal walls and dynamics quantities are in good agreement with reference values from the literature. Our results show that the hybrid thermal LW-ACM is an effective and easy-to-use solution to solve convective flows.

Modeling and simulation of a 2-DOF bidirectional electrothermal microactuator

NASA Astrophysics Data System (ADS)

Topaloglu, N.; Elbuken, C.; Nieva, P. M.; Yavuz, M.; Huissoon, J. P.

2008-03-01

In this paper we present the modeling and simulation of a 2 degree-of-freedom (DOF) bidirectional electrothermal actuator. The four arm microactuator was designed to move in both the horizontal and vertical axes. By tailoring the geometrical parameters of the design, the in-plane and out-of-plane motions were decoupled, resulting in enhanced mobility in both directions. The motion of the actuator was modeled analytically using an electro-thermo-mechanical analysis. To validate the analytical model, finite element simulations were performed using ANSYS. The microactuators were fabricated using PolyMUMPS process and experimental results show good agreement with both the analytical model and the simulations. We demonstrated that the 2-DOF bidirectional electrothermal actuator can achieve 3.7 μm in-plane and 13.3 μm out-of-plane deflections with an input voltage of 10 V.

Investigation of neutron interactions with Ge detectors

NASA Astrophysics Data System (ADS)

Baginova, Miloslava; Vojtyla, Pavol; Povinec, Pavel P.

2018-07-01

Interactions of neutrons with a high-purity germanium detector were studied experimentally and by simulations using the GEANT4 tool. Elastic and inelastic scattering of fast neutrons as well as neutron capture on Ge nuclei were observed. Peaks induced by inelastic scattering of neutrons on 70Ge, 72Ge, 73Ge, 74Ge and 76Ge were well visible in the γ-ray spectra. In addition, peaks due to inelastic scattering of neutrons on copper and lead nuclei, including the well-known peak of 208Pb at 2614.51 keV, were detected. The GEANT4 simulations showed that the simulated spectrum was in a good agreement with the experimental one. Differences between the simulated and the measured spectra were due to the high γ-ray intensity of the used neutron source, physics implemented in GEANT4 and contamination of the neutron source.

Evaluation of a subject-specific, torque-driven computer simulation model of one-handed tennis backhand groundstrokes.

PubMed

Kentel, Behzat B; King, Mark A; Mitchell, Sean R

2011-11-01

A torque-driven, subject-specific 3-D computer simulation model of the impact phase of one-handed tennis backhand strokes was evaluated by comparing performance and simulation results. Backhand strokes of an elite subject were recorded on an artificial tennis court. Over the 50-ms period after impact, good agreement was found with an overall RMS difference of 3.3° between matching simulation and performance in terms of joint and racket angles. Consistent with previous experimental research, the evaluation process showed that grip tightness and ball impact location are important factors that affect postimpact racket and arm kinematics. Associated with these factors, the model can be used for a better understanding of the eccentric contraction of the wrist extensors during one-handed backhand ground strokes, a hypothesized mechanism of tennis elbow.

Spectral simulations of an axisymmetric force-free pulsar magnetosphere

NASA Astrophysics Data System (ADS)

Cao, Gang; Zhang, Li; Sun, Sineng

2016-02-01

A pseudo-spectral method with an absorbing outer boundary is used to solve a set of time-dependent force-free equations. In this method, both electric and magnetic fields are expanded in terms of the vector spherical harmonic (VSH) functions in spherical geometry and the divergence-free state of the magnetic field is enforced analytically by a projection method. Our simulations show that the Deutsch vacuum solution and the Michel monopole solution can be reproduced well by our pseudo-spectral code. Further, the method is used to present a time-dependent simulation of the force-free pulsar magnetosphere for an aligned rotator. The simulations show that the current sheet in the equatorial plane can be resolved well and the spin-down luminosity obtained in the steady state is in good agreement with the value given by Spitkovsky.

Accurate Mapping of Multilevel Rydberg Atoms on Interacting Spin-1 /2 Particles for the Quantum Simulation of Ising Models

NASA Astrophysics Data System (ADS)

de Léséleuc, Sylvain; Weber, Sebastian; Lienhard, Vincent; Barredo, Daniel; Büchler, Hans Peter; Lahaye, Thierry; Browaeys, Antoine

2018-03-01

We study a system of atoms that are laser driven to n D3 /2 Rydberg states and assess how accurately they can be mapped onto spin-1 /2 particles for the quantum simulation of anisotropic Ising magnets. Using nonperturbative calculations of the pair potentials between two atoms in the presence of electric and magnetic fields, we emphasize the importance of a careful selection of experimental parameters in order to maintain the Rydberg blockade and avoid excitation of unwanted Rydberg states. We benchmark these theoretical observations against experiments using two atoms. Finally, we show that in these conditions, the experimental dynamics observed after a quench is in good agreement with numerical simulations of spin-1 /2 Ising models in systems with up to 49 spins, for which numerical simulations become intractable.

Electron backscattering simulation in Geant4

NASA Astrophysics Data System (ADS)

Dondero, Paolo; Mantero, Alfonso; Ivanchencko, Vladimir; Lotti, Simone; Mineo, Teresa; Fioretti, Valentina

2018-06-01

The backscattering of electrons is a key phenomenon in several physics applications which range from medical therapy to space including AREMBES, the new ESA simulation framework for radiation background effects. The importance of properly reproducing this complex interaction has grown considerably in the last years and the Geant4 Monte Carlo simulation toolkit, recently upgraded to the version 10.3, is able to comply with the AREMBES requirements in a wide energy range. In this study a validation of the electron Geant4 backscattering models is performed with respect to several experimental data. In addition a selection of the most recent validation results on the electron scattering processes is also presented. Results of our analysis show a good agreement between simulations and data from several experiments, confirming the Geant4 electron backscattering models to be robust and reliable up to a few tens of electronvolts.

Anharmonicity and atomic distribution of SnTe and PbTe thermoelectrics

DOE PAGES

Li, C. W.; Ma, J.; Cao, H. B.; ...

2014-12-29

The structure and lattice dynamics of rock-salt thermoelectric materials SnTe and PbTe are investigated with single crystal and powder neutron diffraction, inelastic neutron scattering (INS), and first-principles simulations. Our first-principles calculations of the radial distribution function (RDF) in both SnTe and PbTe show a clear asymmetry in the first nearest-neighbor (1NN) peak, which increases with temperature, in agreement with experimental reports (Ref. 1,2). We show that this peak asymmetry for the 1NN Sn–Te or Pb–Te bond results from large-amplitude anharmonic vibrations (phonons). No atomic off-centering is found in our simulations. In addition, the atomic mean square displacements derived from ourmore » diffraction data reveal stiffer bonding at the anion site, in good agreement with the partial phonon densities of states from INS, and first-principles calculations. In conclusion, these results provide clear evidence for large-amplitude anharmonic phonons associated with the resonant bonding leading to the ferroelectric instability.« less

An experimentally-informed coarse-grained 3-site-per-nucleotide model of DNA: Structure, thermodynamics, and dynamics of hybridization

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

Hinckley, Daniel M.; Freeman, Gordon S.; Whitmer, Jonathan K.

2013-10-14

A new 3-Site-Per-Nucleotide coarse-grained model for DNA is presented. The model includes anisotropic potentials between bases involved in base stacking and base pair interactions that enable the description of relevant structural properties, including the major and minor grooves. In an improvement over available coarse-grained models, the correct persistence length is recovered for both ssDNA and dsDNA, allowing for simulation of non-canonical structures such as hairpins. DNA melting temperatures, measured for duplexes and hairpins by integrating over free energy surfaces generated using metadynamics simulations, are shown to be in quantitative agreement with experiment for a variety of sequences and conditions. Hybridizationmore » rate constants, calculated using forward-flux sampling, are also shown to be in good agreement with experiment. The coarse-grained model presented here is suitable for use in biological and engineering applications, including nucleosome positioning and DNA-templated engineering.« less

Spatial Direct Numerical Simulation of Boundary-Layer Transition Mechanisms: Validation of PSE Theory

NASA Technical Reports Server (NTRS)

Joslin, R. D.; Streett, C. L.; Chang, C.-L.

1991-01-01

A study of instabilities in incompressible boundary-layer flow on a flat plate is conducted by spatial direct numerical simulation (DNS) of the Navier-Stokes equations. Here, the DNS results are used to critically evaluate the results obtained using parabolized stability equations (PSE) theory and to study mechanisms associated with breakdown from laminar to turbulent flow. Three test cases are considered: two-dimensional Tollmien-Schlichting wave propagation, subharmonic instability breakdown, and oblique-wave break-down. The instability modes predicted by PSE theory are in good quantitative agreement with the DNS results, except a small discrepancy is evident in the mean-flow distortion component of the 2-D test problem. This discrepancy is attributed to far-field boundary- condition differences. Both DNS and PSE theory results show several modal discrepancies when compared with the experiments of subharmonic breakdown. Computations that allow for a small adverse pressure gradient in the basic flow and a variation of the disturbance frequency result in better agreement with the experiments.

High energy irradiations simulating cosmic-ray-induced planetary gamma ray production. I - Fe target

NASA Technical Reports Server (NTRS)

Metzger, A. E.; Parker, R. H.; Yellin, J.

1986-01-01

Two thick Fe targets were bombarded by a series of 6 GeV proton irradiations for the purpose of simulating the cosmic ray bombardment of planetary objects in space. Gamma ray energy spectra were obtained with a germanium solid state detector during the bombardment, and 46 of the gamma ray lines were ascribed to the Fe targets. A comparison between observed and predicted values showed good agreement for Fe lines from neutron inelastic scattering and spallation reactions, and less satisfactory agreement for neutron capture reactions, the latter attributed to the difference in composition between the Fe target and the mean lunar abundance used in the modeling. Through an analysis of the irradiation results together with continuum data obtained in lunar orbit, it was found that 100 hours of measurement with a current instrument should generate a spectrum containing approximately 20 lines due to Fe alone, with a 2-sigma sensitivity for detection of about 0.2 percent.

Computer simulations of melts of randomly branching polymers

NASA Astrophysics Data System (ADS)

Rosa, Angelo; Everaers, Ralf

2016-10-01

Randomly branching polymers with annealed connectivity are model systems for ring polymers and chromosomes. In this context, the branched structure represents transient folding induced by topological constraints. Here we present computer simulations of melts of annealed randomly branching polymers of 3 ≤ N ≤ 1800 segments in d = 2 and d = 3 dimensions. In all cases, we perform a detailed analysis of the observed tree connectivities and spatial conformations. Our results are in excellent agreement with an asymptotic scaling of the average tree size of R ˜ N1/d, suggesting that the trees behave as compact, territorial fractals. The observed swelling relative to the size of ideal trees, R ˜ N1/4, demonstrates that excluded volume interactions are only partially screened in melts of annealed trees. Overall, our results are in good qualitative agreement with the predictions of Flory theory. In particular, we find that the trees swell by the combination of modified branching and path stretching. However, the former effect is subdominant and difficult to detect in d = 3 dimensions.

Turbulence detection in a stenosed artery bifurcation by numerical simulation of pulsatile blood flow using the low-Reynolds number turbulence model.

PubMed

Ghalichi, Farzan; Deng, Xiaoyan

2003-01-01

The pulsatile blood flow in a partially blocked artery is significantly altered as the flow regime changes through the cardiac cycle. This paper reports on the application of a low-Reynolds turbulence model for computation of physiological pulsatile flow in a healthy and stenosed carotid artery bifurcation. The human carotid artery was chosen since it has received much attention because atherosclerotic lesions are frequently observed. The Wilcox low-Re k-omega turbulence model was used for the simulation since it has proven to be more accurate in describing transition from laminar to turbulent flow. Using the FIDAP finite element code a validation showed very good agreement between experimental and numerical results for a steady laminar to turbulent flow transition as reported in a previous publication by the same authors. Since no experimental or numerical results were available in the literature for a pulsatile and turbulent flow regime, a comparison between laminar and low-Re turbulent calculations was made to further validate the turbulence model. The results of this study showed a very good agreement for velocity profiles and wall shear stress values for this imposed pulsatile laminar flow regime. To explore further the medical aspect, the calculations showed that even in a healthy or non-stenosed artery, small instabilities could be found at least for a portion of the pulse cycle and in different sections. The 40% and 55% diameter reduction stenoses did not significantly change the turbulence characteristics. Further results showed that the presence of 75% stenoses changed the flow properties from laminar to turbulent flow for a good portion of the cardiac pulse. A full 3D simulation with this low-Re-turbulence model, coupled with Doppler ultrasound, can play a significant role in assessing the degree of stenosis for cardiac patients with mild conditions.

Temperature-dependent poroelastic and viscoelastic effects on microscale-modelling of seismic reflections in heavy oil reservoirs

NASA Astrophysics Data System (ADS)

Ciz, Radim; Saenger, Erik H.; Gurevich, Boris; Shapiro, Serge A.

2009-03-01

We develop a new model for elastic properties of rocks saturated with heavy oil. The heavy oil is represented by a viscoelastic material, which at low frequencies and/or high temperatures behaves as a Newtonian fluid, and at high frequencies and/or low temperatures as a nearly elastic solid. The bulk and shear moduli of a porous rock saturated with such viscoelastic material are then computed using approximate extended Gassmann equations of Ciz and Shapiro by replacing the elastic moduli of the pore filling material with complex and frequency-dependent moduli of the viscoelastic pore fill. We test the proposed model by comparing its predictions with numerical simulations based on a direct finite-difference solution of equations of dynamic viscoelasticity. The simulations are performed for the reflection coefficient from an interface between a homogeneous fluid and a porous medium. The numerical tests are performed both for an idealized porous medium consisting of alternating solid and viscoelastic layers, and for a more realistic 3-D geometry of the pore space. Both sets of numerical tests show a good agreement between the predictions of the proposed viscoelastic workflow and numerical simulations for relatively high viscosities where viscoelastic effects are important. The results confirm that application of extended Gassmann equations in conjunction with the complex and frequency-dependent moduli of viscoelastic pore filling material, such as heavy oil, provides a good approximation for the elastic moduli of rocks saturated with such material. By construction, this approximation is exactly consistent with the classical Gassmann's equation for sufficiently low frequencies or high temperature when heavy oil behaves like a fluid. For higher frequencies and/or lower temperatures, the predictions are in good agreement with the direct numerical solution of equations of dynamic viscoelasticity on the microscale. This demonstrates that the proposed methodology provides realistic estimates of elastic properties of heavy oil rocks.

Recalibrating disease parameters for increasing realism in modeling epidemics in closed settings.

PubMed

Bioglio, Livio; Génois, Mathieu; Vestergaard, Christian L; Poletto, Chiara; Barrat, Alain; Colizza, Vittoria

2016-11-14

The homogeneous mixing assumption is widely adopted in epidemic modelling for its parsimony and represents the building block of more complex approaches, including very detailed agent-based models. The latter assume homogeneous mixing within schools, workplaces and households, mostly for the lack of detailed information on human contact behaviour within these settings. The recent data availability on high-resolution face-to-face interactions makes it now possible to assess the goodness of this simplified scheme in reproducing relevant aspects of the infection dynamics. We consider empirical contact networks gathered in different contexts, as well as synthetic data obtained through realistic models of contacts in structured populations. We perform stochastic spreading simulations on these contact networks and in populations of the same size under a homogeneous mixing hypothesis. We adjust the epidemiological parameters of the latter in order to fit the prevalence curve of the contact epidemic model. We quantify the agreement by comparing epidemic peak times, peak values, and epidemic sizes. Good approximations of the peak times and peak values are obtained with the homogeneous mixing approach, with a median relative difference smaller than 20 % in all cases investigated. Accuracy in reproducing the peak time depends on the setting under study, while for the peak value it is independent of the setting. Recalibration is found to be linear in the epidemic parameters used in the contact data simulations, showing changes across empirical settings but robustness across groups and population sizes. An adequate rescaling of the epidemiological parameters can yield a good agreement between the epidemic curves obtained with a real contact network and a homogeneous mixing approach in a population of the same size. The use of such recalibrated homogeneous mixing approximations would enhance the accuracy and realism of agent-based simulations and limit the intrinsic biases of the homogeneous mixing.

Correlation of FMISO simulations with pimonidazole-stained tumor xenografts: A question of O{sub 2} consumption?

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

Wack, L. J., E-mail: linda-jacqueline.wack@med.uni

Purpose: To compare a dedicated simulation model for hypoxia PET against tumor microsections stained for different parameters of the tumor microenvironment. The model can readily be adapted to a variety of conditions, such as different human head and neck squamous cell carcinoma (HNSCC) xenograft tumors. Methods: Nine different HNSCC tumor models were transplanted subcutaneously into nude mice. Tumors were excised and immunoflourescently labeled with pimonidazole, Hoechst 33342, and CD31, providing information on hypoxia, perfusion, and vessel distribution, respectively. Hoechst and CD31 images were used to generate maps of perfused blood vessels on which tissue oxygenation and the accumulation of themore » hypoxia tracer FMISO were mathematically simulated. The model includes a Michaelis–Menten relation to describe the oxygen consumption inside tissue. The maximum oxygen consumption rate M{sub 0} was chosen as the parameter for a tumor-specific optimization as it strongly influences tracer distribution. M{sub 0} was optimized on each tumor slice to reach optimum correlations between FMISO concentration 4 h postinjection and pimonidazole staining intensity. Results: After optimization, high pixel-based correlations up to R{sup 2} = 0.85 were found for individual tissue sections. Experimental pimonidazole images and FMISO simulations showed good visual agreement, confirming the validity of the approach. Median correlations per tumor model varied significantly (p < 0.05), with R{sup 2} ranging from 0.20 to 0.54. The optimum maximum oxygen consumption rate M{sub 0} differed significantly (p < 0.05) between tumor models, ranging from 2.4 to 5.2 mm Hg/s. Conclusions: It is feasible to simulate FMISO distributions that match the pimonidazole retention patterns observed in vivo. Good agreement was obtained for multiple tumor models by optimizing the oxygen consumption rate, M{sub 0}, whose optimum value differed significantly between tumor models.« less

Intelligent processing for thick composites

NASA Astrophysics Data System (ADS)

Shin, Daniel Dong-Ok

2000-10-01

Manufacturing thick composite parts are associated with adverse curing conditions such as large in-plane temperature gradient and exotherms. The condition is further aggravated because the manufacturer's cycle and the existing cure control systems do not adequately counter such affects. In response, the forecast-based thermal control system is developed to have better cure control for thick composites. Accurate cure kinetic model is crucial for correctly identifying the amount of heat generated for composite process simulation. A new technique for identifying cure parameters for Hercules AS4/3502 prepreg is presented by normalizing the DSC data. The cure kinetics is based on an autocatalytic model for the proposed method, which uses dynamic and isothermal DSC data to determine its parameters. Existing models are also used to determine kinetic parameters but rendered inadequate because of the material's temperature dependent final degree of cure. The model predictions determined from the new technique showed good agreement to both isothermal and dynamic DSC data. The final degree of cure was also in good agreement with experimental data. A realistic cure simulation model including bleeder ply analysis and compaction is validated with Hercules AS4/3501-6 based laminates. The nonsymmetrical temperature distribution resulting from the presence of bleeder plies agreed well to the model prediction. Some of the discrepancies in the predicted compaction behavior were attributed to inaccurate viscosity and permeability models. The temperature prediction was quite good for the 3cm laminate. The validated process simulation model along with cure kinetics model for AS4/3502 prepreg were integrated into the thermal control system. The 3cm Hercules AS4/3501-6 and AS4/3502 laminate were fabricated. The resulting cure cycles satisfied all imposed requirements by minimizing exotherms and temperature gradient. Although the duration of the cure cycles increased, such phenomena was inevitable since longer time was required to maintain acceptable temperature gradient. The derived cure cycles were slightly different than what was anticipated by the offline simulation. Nevertheless, the system adapted to unanticipated events to satisfy the cure requirements.

Simple Method to Estimate Mean Heart Dose From Hodgkin Lymphoma Radiation Therapy According to Simulation X-Rays

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

Nimwegen, Frederika A. van; Cutter, David J.; Oxford Cancer Centre, Oxford University Hospitals NHS Trust, Oxford

Purpose: To describe a new method to estimate the mean heart dose for Hodgkin lymphoma patients treated several decades ago, using delineation of the heart on radiation therapy simulation X-rays. Mean heart dose is an important predictor for late cardiovascular complications after Hodgkin lymphoma (HL) treatment. For patients treated before the era of computed tomography (CT)-based radiotherapy planning, retrospective estimation of radiation dose to the heart can be labor intensive. Methods and Materials: Patients for whom cardiac radiation doses had previously been estimated by reconstruction of individual treatments on representative CT data sets were selected at random from a case–controlmore » study of 5-year Hodgkin lymphoma survivors (n=289). For 42 patients, cardiac contours were outlined on each patient's simulation X-ray by 4 different raters, and the mean heart dose was estimated as the percentage of the cardiac contour within the radiation field multiplied by the prescribed mediastinal dose and divided by a correction factor obtained by comparison with individual CT-based dosimetry. Results: According to the simulation X-ray method, the medians of the mean heart doses obtained from the cardiac contours outlined by the 4 raters were 30 Gy, 30 Gy, 31 Gy, and 31 Gy, respectively, following prescribed mediastinal doses of 25-42 Gy. The absolute-agreement intraclass correlation coefficient was 0.93 (95% confidence interval 0.85-0.97), indicating excellent agreement. Mean heart dose was 30.4 Gy with the simulation X-ray method, versus 30.2 Gy with the representative CT-based dosimetry, and the between-method absolute-agreement intraclass correlation coefficient was 0.87 (95% confidence interval 0.80-0.95), indicating good agreement between the two methods. Conclusion: Estimating mean heart dose from radiation therapy simulation X-rays is reproducible and fast, takes individual anatomy into account, and yields results comparable to the labor-intensive representative CT-based method. This simpler method may produce a meaningful measure of mean heart dose for use in studies of late cardiac complications.« less

Simple method to estimate mean heart dose from Hodgkin lymphoma radiation therapy according to simulation X-rays.

PubMed

van Nimwegen, Frederika A; Cutter, David J; Schaapveld, Michael; Rutten, Annemarieke; Kooijman, Karen; Krol, Augustinus D G; Janus, Cécile P M; Darby, Sarah C; van Leeuwen, Flora E; Aleman, Berthe M P

2015-05-01

To describe a new method to estimate the mean heart dose for Hodgkin lymphoma patients treated several decades ago, using delineation of the heart on radiation therapy simulation X-rays. Mean heart dose is an important predictor for late cardiovascular complications after Hodgkin lymphoma (HL) treatment. For patients treated before the era of computed tomography (CT)-based radiotherapy planning, retrospective estimation of radiation dose to the heart can be labor intensive. Patients for whom cardiac radiation doses had previously been estimated by reconstruction of individual treatments on representative CT data sets were selected at random from a case-control study of 5-year Hodgkin lymphoma survivors (n=289). For 42 patients, cardiac contours were outlined on each patient's simulation X-ray by 4 different raters, and the mean heart dose was estimated as the percentage of the cardiac contour within the radiation field multiplied by the prescribed mediastinal dose and divided by a correction factor obtained by comparison with individual CT-based dosimetry. According to the simulation X-ray method, the medians of the mean heart doses obtained from the cardiac contours outlined by the 4 raters were 30 Gy, 30 Gy, 31 Gy, and 31 Gy, respectively, following prescribed mediastinal doses of 25-42 Gy. The absolute-agreement intraclass correlation coefficient was 0.93 (95% confidence interval 0.85-0.97), indicating excellent agreement. Mean heart dose was 30.4 Gy with the simulation X-ray method, versus 30.2 Gy with the representative CT-based dosimetry, and the between-method absolute-agreement intraclass correlation coefficient was 0.87 (95% confidence interval 0.80-0.95), indicating good agreement between the two methods. Estimating mean heart dose from radiation therapy simulation X-rays is reproducible and fast, takes individual anatomy into account, and yields results comparable to the labor-intensive representative CT-based method. This simpler method may produce a meaningful measure of mean heart dose for use in studies of late cardiac complications. Copyright © 2015 Elsevier Inc. All rights reserved.

Time-Domain Simulation of Along-Track Interferometric SAR for Moving Ocean Surfaces.

PubMed

Yoshida, Takero; Rheem, Chang-Kyu

2015-06-10

A time-domain simulation of along-track interferometric synthetic aperture radar (AT-InSAR) has been developed to support ocean observations. The simulation is in the time domain and based on Bragg scattering to be applicable for moving ocean surfaces. The time-domain simulation is suitable for examining velocities of moving objects. The simulation obtains the time series of microwave backscattering as raw signals for movements of ocean surfaces. In terms of realizing Bragg scattering, the computational grid elements for generating the numerical ocean surface are set to be smaller than the wavelength of the Bragg resonant wave. In this paper, the simulation was conducted for a Bragg resonant wave and irregular waves with currents. As a result, the phases of the received signals from two antennas differ due to the movement of the numerical ocean surfaces. The phase differences shifted by currents were in good agreement with the theoretical values. Therefore, the adaptability of the simulation to observe velocities of ocean surfaces with AT-InSAR was confirmed.