Parametrization of Backbone Flexibility in a Coarse-Grained Force Field for Proteins (COFFDROP) Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of All Possible Two-Residue Peptides.

PubMed

Frembgen-Kesner, Tamara; Andrews, Casey T; Li, Shuxiang; Ngo, Nguyet Anh; Shubert, Scott A; Jain, Aakash; Olayiwola, Oluwatoni J; Weishaar, Mitch R; Elcock, Adrian H

2015-05-12

Recently, we reported the parametrization of a set of coarse-grained (CG) nonbonded potential functions, derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acid pairs and designed for use in (implicit-solvent) Brownian dynamics (BD) simulations of proteins; this force field was named COFFDROP (COarse-grained Force Field for Dynamic Representations Of Proteins). Here, we describe the extension of COFFDROP to include bonded backbone terms derived from fitting to results of explicit-solvent MD simulations of all possible two-residue peptides containing the 20 standard amino acids, with histidine modeled in both its protonated and neutral forms. The iterative Boltzmann inversion (IBI) method was used to optimize new CG potential functions for backbone-related terms by attempting to reproduce angle, dihedral, and distance probability distributions generated by the MD simulations. In a simple test of the transferability of the extended force field, the angle, dihedral, and distance probability distributions obtained from BD simulations of 56 three-residue peptides were compared to results from corresponding explicit-solvent MD simulations. In a more challenging test of the COFFDROP force field, it was used to simulate eight intrinsically disordered proteins and was shown to quite accurately reproduce the experimental hydrodynamic radii (Rhydro), provided that the favorable nonbonded interactions of the force field were uniformly scaled downward in magnitude. Overall, the results indicate that the COFFDROP force field is likely to find use in modeling the conformational behavior of intrinsically disordered proteins and multidomain proteins connected by flexible linkers.

Particle-in-cell simulations of the lower-hybrid instability driven by an ion-ring distribution

NASA Astrophysics Data System (ADS)

Swanekamp, Stephen; Richardson, Steve; Mithaiwala, Manish; Crabtree, Chris

2013-10-01

Fully electromagnetic particle-in-cell simulations of the excitation of the lower-hybrid mode in a plasma driven by an ion-ring distribution using the Lsp code are presented. At early times the simulations agree with linear theory. The resulting wave evolution and non-linear plasma and ring-ion heating are compared with theoretical models [Mithaiwala et al. 2010; Crabtree et al., this meeting] and previous simulation results [Winske and Daughton, 2012]. 2D simulations show that when the magnetic field is perpendicular to the wave vector, k, the electrostatic potential fluctuations work in conjunction with the applied magnetic field causing a circular electron E ×B drift around a positively charged center. Similar phenomena are observed in 2D simulations of magnetic-field penetration into a spatially inhomogeneous unmagnetized plasma [Richardson et al., this meeting] where circular paramagnetic vortices are formed. These vortices are altered by the addition of a small, in-plane, component of magnetic field which allows electrons to stream along field lines effectively shorting out one component of the electric field. In this case, the vortex structures are no longer circular but elongated along the direction of the in-plane magnetic field component.

Comparison of Cellulose Iβ Simulations with Three Carbohydrate Force Fields.

PubMed

Matthews, James F; Beckham, Gregg T; Bergenstråhle-Wohlert, Malin; Brady, John W; Himmel, Michael E; Crowley, Michael F

2012-02-14

Molecular dynamics simulations of cellulose have recently become more prevalent due to increased interest in renewable energy applications, and many atomistic and coarse-grained force fields exist that can be applied to cellulose. However, to date no systematic comparison between carbohydrate force fields has been conducted for this important system. To that end, we present a molecular dynamics simulation study of hydrated, 36-chain cellulose Iβ microfibrils at room temperature with three carbohydrate force fields (CHARMM35, GLYCAM06, and Gromos 45a4) up to the near-microsecond time scale. Our results indicate that each of these simulated microfibrils diverge from the cellulose Iβ crystal structure to varying degrees under the conditions tested. The CHARMM35 and GLYCAM06 force fields eventually result in structures similar to those observed at 500 K with the same force fields, which are consistent with the experimentally observed high-temperature behavior of cellulose I. The third force field, Gromos 45a4, produces behavior significantly different from experiment, from the other two force fields, and from previously reported simulations with this force field using shorter simulation times and constrained periodic boundary conditions. For the GLYCAM06 force field, initial hydrogen-bond conformations and choice of electrostatic scaling factors significantly affect the rate of structural divergence. Our results suggest dramatically different time scales for convergence of properties of interest, which is important in the design of computational studies and comparisons to experimental data. This study highlights that further experimental and theoretical work is required to understand the structure of small diameter cellulose microfibrils typical of plant cellulose.

[Simulation on remediation of benzene contaminated groundwater by air sparging].

PubMed

Fan, Yan-Ling; Jiang, Lin; Zhang, Dan; Zhong, Mao-Sheng; Jia, Xiao-Yang

2012-11-01

Air sparging (AS) is one of the in situ remedial technologies which are used in groundwater remediation for pollutions with volatile organic compounds (VOCs). At present, the field design of air sparging system was mainly based on experience due to the lack of field data. In order to obtain rational design parameters, the TMVOC module in the Petrasim software package, combined with field test results on a coking plant in Beijing, is used to optimize the design parameters and simulate the remediation process. The pilot test showed that the optimal injection rate was 23.2 m3 x h(-1), while the optimal radius of influence (ROI) was 5 m. The simulation results revealed that the pressure response simulated by the model matched well with the field test results, which indicated a good representation of the simulation. The optimization results indicated that the optimal injection location was at the bottom of the aquifer. Furthermore, simulated at the optimized injection location, the optimal injection rate was 20 m3 x h(-1), which was in accordance with the field test result. Besides, 3 m was the optimal ROI, less than the field test results, and the main reason was that field test reflected the flow behavior at the upper space of groundwater and unsaturated area, in which the width of flow increased rapidly, and became bigger than the actual one. With the above optimized operation parameters, in addition to the hydro-geological parameters measured on site, the model simulation result revealed that 90 days were needed to remediate the benzene from 371 000 microg x L(-1) to 1 microg x L(-1) for the site, and that the opeation model in which the injection wells were progressively turned off once the groundwater around them was "clean" was better than the one in which all the wells were kept operating throughout the remediation process.

Communication: Multiple atomistic force fields in a single enhanced sampling simulation

NASA Astrophysics Data System (ADS)

Hoang Viet, Man; Derreumaux, Philippe; Nguyen, Phuong H.

2015-07-01

The main concerns of biomolecular dynamics simulations are the convergence of the conformational sampling and the dependence of the results on the force fields. While the first issue can be addressed by employing enhanced sampling techniques such as simulated tempering or replica exchange molecular dynamics, repeating these simulations with different force fields is very time consuming. Here, we propose an automatic method that includes different force fields into a single advanced sampling simulation. Conformational sampling using three all-atom force fields is enhanced by simulated tempering and by formulating the weight parameters of the simulated tempering method in terms of the energy fluctuations, the system is able to perform random walk in both temperature and force field spaces. The method is first demonstrated on a 1D system and then validated by the folding of the 10-residue chignolin peptide in explicit water.

Comparison of simulated and measured nonlinear ultrasound fields

NASA Astrophysics Data System (ADS)

Du, Yigang; Jensen, Henrik; Jensen, Jørgen Arendt

2011-03-01

In this paper results from a non-linear AS (angular spectrum) based ultrasound simulation program are compared to water-tank measurements. A circular concave transducer with a diameter of 1 inch (25.4 mm) is used as the emitting source. The measured pulses are first compared with the linear simulation program Field II, which will be used to generate the source for the AS simulation. The generated non-linear ultrasound field is measured by a hydrophone in the focal plane. The second harmonic component from the measurement is compared with the AS simulation, which is used to calculate both fundamental and second harmonic fields. The focused piston transducer with a center frequency of 5 MHz is excited by a waveform generator emitting a 6-cycle sine wave. The hydrophone is mounted in the focal plane 118 mm from the transducer. The point spread functions at the focal depth from Field II and measurements are illustrated. The FWHM (full width at half maximum) values are 1.96 mm for the measurement and 1.84 mm for the Field II simulation. The fundamental and second harmonic components of the experimental results are plotted compared with the AS simulations. The RMS (root mean square) errors of the AS simulations are 7.19% and 10.3% compared with the fundamental and second harmonic components of the measurements.

Spatial and Temporal Variations of a Screening Current Induced Magnetic Field in a Double-Pancake HTS Insert of an LTS/HTS NMR Magnet

PubMed Central

Ahn, Min Cheol; Yagai, Tsuyoshi; Hahn, Seungyong; Ando, Ryuya; Bascuñán, Juan; Iwasa, Yukikazu

2010-01-01

This paper presents experimental and simulation results of a screening current induced magnetic field (SCF) in a high temperature superconductor (HTS) insert that constitutes a low-/high-temperature superconductor (LTS/HTS) NMR magnet. In this experiment, the HTS insert, a stack of 50 double-pancake coils, each wound with Bi2223 tape, was operated at 77 K. A screening current was induced in the HTS insert by three magnetic field sources: 1) a self field from the HTS insert; 2) an external field from a 5-T background magnet; and 3) combinations of 1) and 2). For each field excitation, which induced an SCF, its axial field distribution and temporal variations were measured and compared with simulation results based on the critical state model. Agreement on field profile between experiment and simulation is satisfactory but more work is needed to make the simulation useful for designing shim coils that will cancel the SCF. PMID:20401187

Modeling and simulation for the field emission of carbon nanotubes array

NASA Astrophysics Data System (ADS)

Wang, X. Q.; Wang, M.; Ge, H. L.; Chen, Q.; Xu, Y. B.

2005-12-01

To optimize the field emission of the infinite carbon nanotubes (CNTs) array on a planar cathode surface, the numerical simulation for the behavior of field emission with finite difference method was proposed. By solving the Laplace equation with computer, the influence of the intertube distance, the anode-cathode distance and the opened/capped CNT on the field emission of CNTs array were taken into account, and the results could accord well with the experiments. The simulated results proved that the field enhancement factor of individual CNT is largest, but the emission current density is little. Due to the enhanced screening of the electric field, the enhancement factor of CNTs array decreases with decreasing the intertube distance. From the simulation the field emission can be optimized when the intertube distance is close to the tube height. The anode-cathode distance hardly influences the field enhancement factor of CNTs array, but can low the threshold voltage by decreasing the anode-cathode distance. Finally, the distribution of potential of the capped CNTs array and the opened CNTs array was simulated, which the results showed that the distribution of potential can be influenced to some extent by the anode-cathode distance, especially at the apex of the capped CNTs array and the brim of the opened CNTs array. The opened CNTs array has larger field enhancement factor and can emit more current than the capped one.

Ionospheric Trend Over Wuhan During 1947-2017: Comparison Between Simulation and Observation

NASA Astrophysics Data System (ADS)

Yue, Xinan; Hu, Lianhuan; Wei, Yong; Wan, Weixing; Ning, Baiqi

2018-02-01

Since Roble and Dickinson (1989), who drew the community's attention about the greenhouse gas effect on the ionosphere, huge efforts have been implemented on ionospheric climate study. However, direct comparison between observations and simulations is still rare. Recently, the Wuhan ionosonde observations were digitized and standardized through unified method back to 1947. In this study, the NCAR-TIEGCM was driven by Mauna Loa Observatory observed CO2 level and International Geomagnetic Reference Field (IGRF) geomagnetic field to simulate their effects on ionospheric long-term trend over Wuhan. Only March equinox was considered in both data analysis and simulation. Simulation results show that the CO2 and geomagnetic field have comparable effect on hmF2 trend, while geomagnetic field effect is stronger than CO2 on foF2 trend over Wuhan. Both factors result in obvious but different diurnal variations of foF2/hmF2 long-term trends. The geomagnetic field effect is nonlinear versus years since the long-term variation of geomagnetic field intensity and orientation is complex. Mean value of foF2 and hmF2 trend is (-0.0021 MHz/yr, -0.106 km/yr) and (-0.0022 MHz/yr, -0.0763 km/yr) for observation and simulation, respectively. Regarding the diurnal variation of the trend, the simulation accords well with that of observation except hmF2 results around 12 UT. Overall, good agreement between observation and simulation illustrates the good quality of Wuhan ionosonde long-term data and the validity of ancient ionosphere reconstruction based on realistic indices driving simulation.

Numerical simulation of large-scale field-aligned current generation from finite-amplitude magnetosonic waves

NASA Technical Reports Server (NTRS)

Yamauchi, M.

1994-01-01

A two-dimensional numerical simulation of finite-amplitude magnetohydrodynamic (MHD) magnetosonic waves is performed under a finite-velocity background convection condition. Isothermal cases are considered for simplicity. External dissipation is introduced by assuming that the field-aligned currents are generated in proportion to the accumulated charges. The simulation results are as follows: Paired field-aligned currents are found from the simulated waves. The flow directions of these field-aligned currents depend on the angle between the background convection and the wave normal, and hence two pairs of field-aligned currents are found from a bowed wave if we look at the overall structure. The majority of these field-aligned currents are closed within each pair rather than between two wings. These features are not observed under slow background convection. The result could be applied to the cusp current system and the substorm current system.

SU-G-JeP2-15: Proton Beam Behavior in the Presence of Realistic Magnet Fields

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

Santos, D M; Wachowicz, K; Fallone, B G

2016-06-15

Purpose: To investigate the effects of magnetic fields on proton therapy beams for integration with MRI. Methods: 3D magnetic fields from an open-bore superconducting MRI model (previously developed by our group) and 3D magnetic fields from an in-house gradient coil design were applied to various mono energetic proton pencil beam (80MeV to 250MeV) simulations. In all simulations, the z-axis of the simulation geometry coincided with the direction of the B0 field and magnet isocentre. In each simulation, the initial beam trajectory was varied. The first set of simulations performed was based on analytic magnetic force equations (analytic simulations), which couldmore » be rapidly calculated yet were limited to propagating proton beams in vacuum. The second set is full Monte Carlo (MC) simulations, which used GEANT4 MC toolkit. Metrics such as the beam position and dose profiles were extracted. Comparisons between the cases with and without magnetic fields present were made. Results: The analytic simulations served as verification checks for the MC simulations when the same simulation geometries were used. The results of the analytic simulations agreed with the MC simulations performed in vacuum. The presence of the MRI’s static magnetic field causes proton pencil beams to follow a slight helical trajectory when there were some initial off-axis components. The 80MeV, 150MeV, and 250MeV proton beams rotated by 4.9o, 3.6o, and 2.8o, respectively, when they reached z=0cm. The deflections caused by gradient coils’ magnetic fields show spatially invariant patterns with a maximum range of 0.5mm at z=0cm. Conclusion: This investigation reveals that both the MRI’s B0 and gradient magnetic fields can cause small but observable deflections of proton beams at energies studied. The MRI’s static field caused a rotation of the beam while the gradient coils’ fields effects were spatially invariant. Dr. B Gino Fallone is a co-founder and CEO of MagnetTx Oncology Solutions (under discussions to license Alberta bi-planar linac MR for commercialization)« less

Effect of self-consistent magnetic field on plasma sheet penetration to the inner magnetosphere under enhanced convection: RCM simulations combined with force-balance magnetic field solver

NASA Astrophysics Data System (ADS)

Gkioulidou, M.; Wang, C.; Lyons, L. R.; Wolf, R. A.

2010-12-01

Transport of plasma sheet particles into the inner magnetosphere is strongly affected by the penetration of the convection electric field, which is the result of the large-scale magnetosphere-ionosphere electromagnetic coupling. This transport, on the other hand, results in plasma heating and magnetic field stretching, which become very significant in the inner plasma sheet (inside 20 RE). We have previously run simulations with the Rice Convection Model (RCM) to investigate how the earthward penetration of convection electric field, and therefore plasma sheet population, depends on plasma sheet boundary conditions. Outer boundary conditions at r ~20 RE are a function of MLT and interplanetary conditions based on 11 years of Geotail data. In the previous simulations, Tsyganenko 96 magnetic field model (T96) was used so force balance between plasma pressure and magnetic fields was not maintained. We have now integrated the RCM with a magnetic field solver (Liu et al., 2006) to obtain the required force balance in the equatorial plane. We have run the self-consistent simulations under enhanced convection with different boundary conditions in which we kept different parameters (flux tube particle content, plasma pressure, plasma beta, or magnetic fields) at the outer boundary to be MLT-dependent but time independent. Different boundary conditions result in qualitatively similar plasma sheet profiles. The results show that magnetic field has a dawn dusk asymmetry with field lines being more stretched in the pre-midnight sector, due to relatively higher plasma pressure there. The asymmetry in the magnetic fields in turn affects the radial distance and MLT of plasma sheet penetration into the inner magnetosphere. In comparison with results using the T96, plasma transport under self-consistent magnetic field results in proton and electron plasma sheet inner edges that are located in higher latitudes, weaker pressure gradients, and more efficient shielding of the near-Earth convection electric field (since auroral conductance is also confined to higher latitudes). We are currently evaluating the simulated plasma sheet properties by comparing them with statistical results obtained from Geotail and THEMIS observations.

Machine Learning Classification of Heterogeneous Fields to Estimate Physical Responses

NASA Astrophysics Data System (ADS)

McKenna, S. A.; Akhriev, A.; Alzate, C.; Zhuk, S.

2017-12-01

The promise of machine learning to enhance physics-based simulation is examined here using the transient pressure response to a pumping well in a heterogeneous aquifer. 10,000 random fields of log10 hydraulic conductivity (K) are created and conditioned on a single K measurement at the pumping well. Each K-field is used as input to a forward simulation of drawdown (pressure decline). The differential equations governing groundwater flow to the well serve as a non-linear transform of the input K-field to an output drawdown field. The results are stored and the data set is split into training and testing sets for classification. A Euclidean distance measure between any two fields is calculated and the resulting distances between all pairs of fields define a similarity matrix. Similarity matrices are calculated for both input K-fields and the resulting drawdown fields at the end of the simulation. The similarity matrices are then used as input to spectral clustering to determine groupings of similar input and output fields. Additionally, the similarity matrix is used as input to multi-dimensional scaling to visualize the clustering of fields in lower dimensional spaces. We examine the ability to cluster both input K-fields and output drawdown fields separately with the goal of identifying K-fields that create similar drawdowns and, conversely, given a set of simulated drawdown fields, identify meaningful clusters of input K-fields. Feature extraction based on statistical parametric mapping provides insight into what features of the fields drive the classification results. The final goal is to successfully classify input K-fields into the correct output class, and also, given an output drawdown field, be able to infer the correct class of input field that created it.

Simulations of nonlinear continuous wave pressure fields in FOCUS

NASA Astrophysics Data System (ADS)

Zhao, Xiaofeng; Hamilton, Mark F.; McGough, Robert J.

2017-03-01

The Khokhlov - Zabolotskaya - Kuznetsov (KZK) equation is a parabolic approximation to the Westervelt equation that models the effects of diffraction, attenuation, and nonlinearity. Although the KZK equation is only valid in the far field of the paraxial region for mildly focused or unfocused transducers, the KZK equation is widely applied in medical ultrasound simulations. For a continuous wave input, the KZK equation is effectively modeled by the Bergen Code [J. Berntsen, Numerical Calculations of Finite Amplitude Sound Beams, in M. F. Hamilton and D. T. Blackstock, editors, Frontiers of Nonlinear Acoustics: Proceedings of 12th ISNA, Elsevier, 1990], which is a finite difference model that utilizes operator splitting. Similar C++ routines have been developed for FOCUS, the `Fast Object-Oriented C++ Ultrasound Simulator' (http://www.egr.msu.edu/˜fultras-web) to calculate nonlinear pressure fields generated by axisymmetric flat circular and spherically focused ultrasound transducers. This new routine complements an existing FOCUS program that models nonlinear ultrasound propagation with the angular spectrum approach [P. T. Christopher and K. J. Parker, J. Acoust. Soc. Am. 90, 488-499 (1991)]. Results obtained from these two nonlinear ultrasound simulation approaches are evaluated and compared for continuous wave linear simulations. The simulation results match closely in the farfield of the paraxial region, but the results differ in the nearfield. The nonlinear pressure field generated by a spherically focused transducer with a peak surface pressure of 0.2MPa radiating in a lossy medium with β = 3.5 is simulated, and the computation times are also evaluated. The nonlinear simulation results demonstrate acceptable agreement in the focal zone. These two related nonlinear simulation approaches are now included with FOCUS to enable convenient simulations of nonlinear pressure fields on desktop and laptop computers.

A laboratory investigation of the variability of cloud reflected radiance fields

NASA Technical Reports Server (NTRS)

Mckee, T. B.; Cox, S. K.

1986-01-01

A method to determine the radiative properties of complex cloud fields was developed. A Cloud field optical simulator (CFOS) was constructed to simulate the interaction of cloud fields with visible radiation. The CFOS was verified by comparing experimental results from it with calculations performed with a Monte Carlo radiative transfer model. A software library was developed to process, reduce, and display CFOS data. The CFSOS was utilized to study the reflected radiane patterns from simulated cloud fields.

Computer simulation studies of anisotropic systems. XXXII. Field-induction of a smectic A phase in a Gay-Berne mesogen

NASA Astrophysics Data System (ADS)

Luckhurst, G. R.; Saielli, G.

2000-03-01

Molecular field theory predicts the induction of a smectic A phase by the application of a field, either magnetic or electric, to a nematic phase. This intriguing behavior results from an enhancement of the orientational order which is coupled to the translational order and so shifts the smectic A-nematic transition. To test this prediction we have investigated a system of Gay-Berne mesogenic molecules subject to an applied field of second rank using isothermal-isobaric Monte Carlo simulations. The results of our calculations are compared with the Kventsel-Luckhurst-Zewdie molecular field theory of smectogens, modified to include the effect of an external field. We have also used the simulations to explore the possibility of inducing more ordered smectic phases with stronger fields.

Simulation of one-sided heating of boiler unit membrane-type water walls

NASA Astrophysics Data System (ADS)

Kurepin, M. P.; Serbinovskiy, M. Yu.

2017-03-01

This study describes the results of simulation of the temperature field and the stress-strain state of membrane-type gastight water walls of boiler units using the finite element method. The methods of analytical and standard calculation of one-sided heating of fin-tube water walls by a radiative heat flux are analyzed. The methods and software for input data calculation in the finite-element simulation, including thermoelastic moments in welded panels that result from their one-sided heating, are proposed. The method and software modules are used for water wall simulation using ANSYS. The results of simulation of the temperature field, stress field, deformations and displacement of the membrane-type panel for the boiler furnace water wall using the finite-element method, as well as the results of calculation of the panel tube temperature, stresses and deformations using the known methods, are presented. The comparison of the known experimental results on heating and bending by given moments of membrane-type water walls and numerical simulations is performed. It is demonstrated that numerical results agree with high accuracy with the experimental data. The relative temperature difference does not exceed 1%. The relative difference of the experimental fin mutual turning angle caused by one-sided heating by radiative heat flux and the results obtained in the finite element simulation does not exceed 8.5% for nondisplaced fins and 7% for fins with displacement. The same difference for the theoretical results and the simulation using the finite-element method does not exceed 3% and 7.1%, respectively. The proposed method and software modules for simulation of the temperature field and stress-strain state of the water walls are verified and the feasibility of their application in practical design is proven.

Parameterization of backbone flexibility in a coarse-grained force field for proteins (COFFDROP) derived from all-atom explicit-solvent molecular dynamics simulations of all possible two-residue peptides

PubMed Central

Frembgen-Kesner, Tamara; Andrews, Casey T.; Li, Shuxiang; Ngo, Nguyet Anh; Shubert, Scott A.; Jain, Aakash; Olayiwola, Oluwatoni; Weishaar, Mitch R.; Elcock, Adrian H.

2015-01-01

Recently, we reported the parameterization of a set of coarse-grained (CG) nonbonded potential functions, derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acid pairs, and designed for use in (implicit-solvent) Brownian dynamics (BD) simulations of proteins; this force field was named COFFDROP (COarse-grained Force Field for Dynamic Representations Of Proteins). Here, we describe the extension of COFFDROP to include bonded backbone terms derived from fitting to results of explicit-solvent MD simulations of all possible two-residue peptides containing the 20 standard amino acids, with histidine modeled in both its protonated and neutral forms. The iterative Boltzmann inversion (IBI) method was used to optimize new CG potential functions for backbone-related terms by attempting to reproduce angle, dihedral and distance probability distributions generated by the MD simulations. In a simple test of the transferability of the extended force field, the angle, dihedral and distance probability distributions obtained from BD simulations of 56 three-residue peptides were compared to results from corresponding explicit-solvent MD simulations. In a more challenging test of the COFFDROP force field, it was used to simulate eight intrinsically disordered proteins and was shown to quite accurately reproduce the experimental hydrodynamic radii (Rhydro), provided that the favorable nonbonded interactions of the force field were uniformly scaled downwards in magnitude. Overall, the results indicate that the COFFDROP force field is likely to find use in modeling the conformational behavior of intrinsically disordered proteins and multi-domain proteins connected by flexible linkers. PMID:26574429

Carrier trajectory tracking equations for Simple-band Monte Carlo simulation of avalanche multiplication processes

NASA Astrophysics Data System (ADS)

Ong, J. S. L.; Charin, C.; Leong, J. H.

2017-12-01

Avalanche photodiodes (APDs) with steep electric field gradients generally have low excess noise that arises from carrier multiplication within the internal gain of the devices, and the Monte Carlo (MC) method is among popular device simulation tools for such devices. However, there are few articles relating to carrier trajectory modeling in MC models for such devices. In this work, a set of electric-field-gradient-dependent carrier trajectory tracking equations are developed and used to update the positions of carriers along the path during Simple-band Monte Carlo (SMC) simulations of APDs with non-uniform electric fields. The mean gain and excess noise results obtained from the SMC model employing these equations show good agreement with the results reported for a series of silicon diodes, including a p+n diode with steep electric field gradients. These results confirm the validity and demonstrate the feasibility of the trajectory tracking equations applied in SMC models for simulating mean gain and excess noise in APDs with non-uniform electric fields. Also, the simulation results of mean gain, excess noise, and carrier ionization positions obtained from the SMC model of this work agree well with those of the conventional SMC model employing the concept of a uniform electric field within a carrier free-flight. These results demonstrate that the electric field variation within a carrier free-flight has an insignificant effect on the predicted mean gain and excess noise results. Therefore, both the SMC model of this work and the conventional SMC model can be used to predict the mean gain and excess noise in APDs with highly non-uniform electric fields.

Magnetic field simulation and shimming analysis of 3.0T superconducting MRI system

NASA Astrophysics Data System (ADS)

Yue, Z. K.; Liu, Z. Z.; Tang, G. S.; Zhang, X. C.; Duan, L. J.; Liu, W. C.

2018-04-01

3.0T superconducting magnetic resonance imaging (MRI) system has become the mainstream of modern clinical MRI system because of its high field intensity and high degree of uniformity and stability. It has broad prospects in scientific research and other fields. We analyze the principle of magnet designing in this paper. We also perform the magnetic field simulation and shimming analysis of the first 3.0T/850 superconducting MRI system in the world using the Ansoft Maxwell simulation software. We guide the production and optimization of the prototype based on the results of simulation analysis. Thus the magnetic field strength, magnetic field uniformity and magnetic field stability of the prototype is guided to achieve the expected target.

GPU-accelerated phase-field simulation of dendritic solidification in a binary alloy

NASA Astrophysics Data System (ADS)

Yamanaka, Akinori; Aoki, Takayuki; Ogawa, Satoi; Takaki, Tomohiro

2011-03-01

The phase-field simulation for dendritic solidification of a binary alloy has been accelerated by using a graphic processing unit (GPU). To perform the phase-field simulation of the alloy solidification on GPU, a program code was developed with computer unified device architecture (CUDA). In this paper, the implementation technique of the phase-field model on GPU is presented. Also, we evaluated the acceleration performance of the three-dimensional solidification simulation by using a single NVIDIA TESLA C1060 GPU and the developed program code. The results showed that the GPU calculation for 5763 computational grids achieved the performance of 170 GFLOPS by utilizing the shared memory as a software-managed cache. Furthermore, it can be demonstrated that the computation with the GPU is 100 times faster than that with a single CPU core. From the obtained results, we confirmed the feasibility of realizing a real-time full three-dimensional phase-field simulation of microstructure evolution on a personal desktop computer.

Biodegradation modelling of a dissolved gasoline plume applying independent laboratory and field parameters

NASA Astrophysics Data System (ADS)

Schirmer, Mario; Molson, John W.; Frind, Emil O.; Barker, James F.

2000-12-01

Biodegradation of organic contaminants in groundwater is a microscale process which is often observed on scales of 100s of metres or larger. Unfortunately, there are no known equivalent parameters for characterizing the biodegradation process at the macroscale as there are, for example, in the case of hydrodynamic dispersion. Zero- and first-order degradation rates estimated at the laboratory scale by model fitting generally overpredict the rate of biodegradation when applied to the field scale because limited electron acceptor availability and microbial growth are not considered. On the other hand, field-estimated zero- and first-order rates are often not suitable for predicting plume development because they may oversimplify or neglect several key field scale processes, phenomena and characteristics. This study uses the numerical model BIO3D to link the laboratory and field scales by applying laboratory-derived Monod kinetic degradation parameters to simulate a dissolved gasoline field experiment at the Canadian Forces Base (CFB) Borden. All input parameters were derived from independent laboratory and field measurements or taken from the literature a priori to the simulations. The simulated results match the experimental results reasonably well without model calibration. A sensitivity analysis on the most uncertain input parameters showed only a minor influence on the simulation results. Furthermore, it is shown that the flow field, the amount of electron acceptor (oxygen) available, and the Monod kinetic parameters have a significant influence on the simulated results. It is concluded that laboratory-derived Monod kinetic parameters can adequately describe field scale degradation, provided all controlling factors are incorporated in the field scale model. These factors include advective-dispersive transport of multiple contaminants and electron acceptors and large-scale spatial heterogeneities.

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

Dynamical properties of magnetized two-dimensional one-component plasma

NASA Astrophysics Data System (ADS)

Dubey, Girija S.; Gumbs, Godfrey; Fessatidis, Vassilios

2018-05-01

Molecular dynamics simulation are used to examine the effect of a uniform perpendicular magnetic field on a two-dimensional interacting electron system. In this simulation we include the effect of the magnetic field classically through the Lorentz force. Both the Coulomb and the magnetic forces are included directly in the electron dynamics to study their combined effect on the dynamical properties of the 2D system. Results are presented for the velocity autocorrelation function and the diffusion constants in the presence and absence of an external magnetic field. Our simulation results clearly show that the external magnetic field has an effect on the dynamical properties of the system.

Measurements and modeling of radio frequency field structures in a helicon plasma

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

Lee, C. A.; Chen, Guangye; Arefiev, A. V.

2011-01-01

Measurements of the radio frequency (rf) field structure, plasma density, and electron temperature are presented for a 1 kW argon helicon plasma source. The measured profiles change considerably when the equilibrium magnetic field is reversed. The measured rf fields are identified as fields of radially localized helicon waves, which propagate in the axial direction. The rf field structure is compared to the results of two-dimensional cold plasma full-wave simulations for the measured density profiles. Electron collision frequency is adjusted in the simulations to match the simulated and measured field profiles. The resulting frequency is anomalously high, which is attributed tomore » the excitation of an ion-acoustic instability. The calculated power deposition is insensitive to the collision frequency and accounts for most of the power supplied by the rf-generator.« less

Near-field diffraction from amplitude diffraction gratings: theory, simulation and results

NASA Astrophysics Data System (ADS)

Abedin, Kazi Monowar; Rahman, S. M. Mujibur

2017-08-01

We describe a computer simulation method by which the complete near-field diffract pattern of an amplitude diffraction grating can be generated. The technique uses the method of iterative Fresnel integrals to calculate and generate the diffraction images. Theoretical background as well as the techniques to perform the simulation is described. The program is written in MATLAB, and can be implemented in any ordinary PC. Examples of simulated diffraction images are presented and discussed. The generated images in the far-field where they reduce to Fraunhofer diffraction pattern are also presented for a realistic grating, and compared with the results predicted by the grating equation, which is applicable in the far-field. The method can be used as a tool to teach the complex phenomenon of diffraction in classrooms.

Sound-field reproduction in-room using optimal control techniques: simulations in the frequency domain.

PubMed

Gauthier, Philippe-Aubert; Berry, Alain; Woszczyk, Wieslaw

2005-02-01

This paper describes the simulations and results obtained when applying optimal control to progressive sound-field reproduction (mainly for audio applications) over an area using multiple monopole loudspeakers. The model simulates a reproduction system that operates either in free field or in a closed space approaching a typical listening room, and is based on optimal control in the frequency domain. This rather simple approach is chosen for the purpose of physical investigation, especially in terms of sensing microphones and reproduction loudspeakers configurations. Other issues of interest concern the comparison with wave-field synthesis and the control mechanisms. The results suggest that in-room reproduction of sound field using active control can be achieved with a residual normalized squared error significantly lower than open-loop wave-field synthesis in the same situation. Active reproduction techniques have the advantage of automatically compensating for the room's natural dynamics. For the considered cases, the simulations show that optimal control results are not sensitive (in terms of reproduction error) to wall absorption in the reproduction room. A special surrounding configuration of sensors is introduced for a sensor-free listening area in free field.

3D-MHD Simulations of the Madison Dynamo Experiment

NASA Astrophysics Data System (ADS)

Bayliss, R. A.; Forest, C. B.; Wright, J. C.; O'Connell, R.

2003-10-01

Growth, saturation and turbulent evolution of the Madison dynamo experiment is investigated numerically using a 3-D pseudo-spectral simulation of the MHD equations; results of the simulations are used to predict behavior of the experiment. The code solves the self-consistent full evolution of the magnetic and velocity fields. The code uses a spectral representation via spherical harmonic basis functions of the vector fields in longitude and latitude, and fourth order finite differences in the radial direction. The magnetic field evolution has been benchmarked against the laminar kinematic dynamo predicted by M.L. Dudley and R.W. James [Proc. R. Soc. Lond. A 425. 407-429 (1989)]. Initial results indicate that saturation of the magnetic field occurs so that the resulting perturbed backreaction of the induced magnetic field changes the velocity field such that it would no longer be linearly unstable, suggesting non-linear terms are necessary for explaining the resulting state. Saturation and self-excitation depend in detail upon the magnetic Prandtl number.

Effects of force fields on the conformational and dynamic properties of amyloid β(1-40) dimer explored by replica exchange molecular dynamics simulations.

PubMed

Watts, Charles R; Gregory, Andrew; Frisbie, Cole; Lovas, Sándor

2018-03-01

The conformational space and structural ensembles of amyloid beta (Aβ) peptides and their oligomers in solution are inherently disordered and proven to be challenging to study. Optimum force field selection for molecular dynamics (MD) simulations and the biophysical relevance of results are still unknown. We compared the conformational space of the Aβ(1-40) dimers by 300 ns replica exchange MD simulations at physiological temperature (310 K) using: the AMBER-ff99sb-ILDN, AMBER-ff99sb*-ILDN, AMBER-ff99sb-NMR, and CHARMM22* force fields. Statistical comparisons of simulation results to experimental data and previously published simulations utilizing the CHARMM22* and CHARMM36 force fields were performed. All force fields yield sampled ensembles of conformations with collision cross sectional areas for the dimer that are statistically significantly larger than experimental results. All force fields, with the exception of AMBER-ff99sb-ILDN (8.8 ± 6.4%) and CHARMM36 (2.7 ± 4.2%), tend to overestimate the α-helical content compared to experimental CD (5.3 ± 5.2%). Using the AMBER-ff99sb-NMR force field resulted in the greatest degree of variance (41.3 ± 12.9%). Except for the AMBER-ff99sb-NMR force field, the others tended to under estimate the expected amount of β-sheet and over estimate the amount of turn/bend/random coil conformations. All force fields, with the exception AMBER-ff99sb-NMR, reproduce a theoretically expected β-sheet-turn-β-sheet conformational motif, however, only the CHARMM22* and CHARMM36 force fields yield results compatible with collapse of the central and C-terminal hydrophobic cores from residues 17-21 and 30-36. Although analyses of essential subspace sampling showed only minor variations between force fields, secondary structures of lowest energy conformers are different. © 2017 Wiley Periodicals, Inc.

Additional confirmation of the validity of laboratory simulation of cloud radiances

NASA Technical Reports Server (NTRS)

Davis, J. M.; Cox, S. K.

1986-01-01

The results of a laboratory experiment are presented that provide additional verification of the methodology adopted for simulation of the radiances reflected from fields of optically thick clouds using the Cloud Field Optical Simulator (CFOS) at Colorado State University. The comparison of these data with their theoretically derived counterparts indicates that the crucial mechanism of cloud-to-cloud radiance field interaction is accurately simulated in the CFOS experiments and adds confidence to the manner in which the optical depth is scaled.

Lunar gravitational field estimation and the effects of mismodeling upon lunar satellite orbit prediction. M.S. Thesis

NASA Technical Reports Server (NTRS)

Davis, John H.

1993-01-01

Lunar spherical harmonic gravity coefficients are estimated from simulated observations of a near-circular low altitude polar orbiter disturbed by lunar mascons. Lunar gravity sensing missions using earth-based nearside observations with and without satellite-based far-side observations are simulated and least squares maximum likelihood estimates are developed for spherical harmonic expansion fit models. Simulations and parameter estimations are performed by a modified version of the Smithsonian Astrophysical Observatory's Planetary Ephemeris Program. Two different lunar spacecraft mission phases are simulated to evaluate the estimated fit models. Results for predicting state covariances one orbit ahead are presented along with the state errors resulting from the mismodeled gravity field. The position errors from planning a lunar landing maneuver with a mismodeled gravity field are also presented. These simulations clearly demonstrate the need to include observations of satellite motion over the far side in estimating the lunar gravity field. The simulations also illustrate that the eighth degree and order expansions used in the simulated fits were unable to adequately model lunar mascons.

Development of FullWave : Hot Plasma RF Simulation Tool

NASA Astrophysics Data System (ADS)

Svidzinski, Vladimir; Kim, Jin-Soo; Spencer, J. Andrew; Zhao, Liangji; Galkin, Sergei

2017-10-01

Full wave simulation tool, modeling RF fields in hot inhomogeneous magnetized plasma, is being developed. The wave equations with linearized hot plasma dielectric response are solved in configuration space on adaptive cloud of computational points. The nonlocal hot plasma dielectric response is formulated in configuration space without limiting approximations by calculating the plasma conductivity kernel based on the solution of the linearized Vlasov equation in inhomogeneous magnetic field. This approach allows for better resolution of plasma resonances, antenna structures and complex boundaries. The formulation of FullWave and preliminary results will be presented: construction of the finite differences for approximation of derivatives on adaptive cloud of computational points; model and results of nonlocal conductivity kernel calculation in tokamak geometry; results of 2-D full wave simulations in the cold plasma model in tokamak geometry using the formulated approach; results of self-consistent calculations of hot plasma dielectric response and RF fields in 1-D mirror magnetic field; preliminary results of self-consistent simulations of 2-D RF fields in tokamak using the calculated hot plasma conductivity kernel; development of iterative solver for wave equations. Work is supported by the U.S. DOE SBIR program.

A field-validated model for in situ transport of polymer-stabilized nZVI and implications for subsurface injection.

PubMed

Krol, Magdalena M; Oleniuk, Andrew J; Kocur, Chris M; Sleep, Brent E; Bennett, Peter; Xiong, Zhong; O'Carroll, Denis M

2013-07-02

Nanoscale zerovalent iron (nZVI) particles have significant potential to remediate contaminated source zones. However, the transport of these particles through porous media is not well understood, especially at the field scale. This paper describes the simulation of a field injection of carboxylmethyl cellulose (CMC) stabilized nZVI using a 3D compositional simulator, modified to include colloidal filtration theory (CFT). The model includes composition dependent viscosity and spatially and temporally variable velocity, appropriate for the simulation of push-pull tests (PPTs) with CMC stabilized nZVI. Using only attachment efficiency as a fitting parameter, model results were in good agreement with field observations when spatially variable viscosity effects on collision efficiency were included in the transport modeling. This implies that CFT-modified transport equations can be used to simulate stabilized nZVI field transport. Model results show that an increase in solution viscosity, resulting from injection of CMC stabilized nZVI suspension, affects nZVI mobility by decreasing attachment as well as changing the hydraulics of the system. This effect is especially noticeable with intermittent pumping during PPTs. Results from this study suggest that careful consideration of nZVI suspension formulation is important for optimal delivery of nZVI which can be facilitated with the use of a compositional simulator.

Phase-Field Modeling of Sigma-Phase Precipitation in 25Cr7Ni4Mo Duplex Stainless Steel

NASA Astrophysics Data System (ADS)

Malik, Amer; Odqvist, Joakim; Höglund, Lars; Hertzman, Staffan; Ågren, John

2017-10-01

Phase-field modeling is used to simulate the formation of sigma phase in a model alloy mimicking a commercial super duplex stainless steel (SDSS) alloy, in order to study precipitation and growth of sigma phase under linear continuous cooling. The so-called Warren-Boettinger-McFadden (WBM) model is used to build the basis of the multiphase and multicomponent phase-field model. The thermodynamic inconsistency at the multiple junctions associated with the multiphase formulation of the WBM model is resolved by means of a numerical Cut-off algorithm. To make realistic simulations, all the kinetic and the thermodynamic quantities are derived from the CALPHAD databases at each numerical time step, using Thermo-Calc and TQ-Interface. The credibility of the phase-field model is verified by comparing the results from the phase-field simulations with the corresponding DICTRA simulations and also with the empirical data. 2D phase-field simulations are performed for three different cooling rates in two different initial microstructures. A simple model for the nucleation of sigma phase is also implemented in the first case. Simulation results show that the precipitation of sigma phase is characterized by the accumulation of Cr and Mo at the austenite-ferrite and the ferrite-ferrite boundaries. Moreover, it is observed that a slow cooling rate promotes the growth of sigma phase, while a higher cooling rate restricts it, eventually preserving the duplex structure in the SDSS alloy. Results from the phase-field simulations are also compared quantitatively with the experiments, performed on a commercial 2507 SDSS alloy. It is found that overall, the predicted morphological features of the transformation and the composition profiles show good conformity with the empirical data.

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.

Phase-field modeling of liquids splitting between separating surfaces and its application to high-resolution roll-based printing technologies

NASA Astrophysics Data System (ADS)

Hizir, F. E.; Hardt, D. E.

2017-05-01

An in-depth understanding of the liquid transport in roll-based printing systems is essential for advancing the roll-based printing technology and enhancing the performance of the printed products. In this study, phase-field simulations are performed to characterize the liquid transport in roll-based printing systems, and the phase-field method is shown to be an effective tool to simulate the liquid transport. In the phase-field simulations, the liquid transport through the ink transfer rollers is approximated as the stretching and splitting of liquid bridges with pinned or moving contact lines between vertically separating surfaces. First, the effect of the phase-field parameters and the mesh characteristics on the simulation results is examined. The simulation results show that a sharp interface limit is approached as the capillary width decreases while keeping the mobility proportional to the capillary width squared. Close to the sharp interface limit, the mobility changes over a specified range are observed to have no significant influence on the simulation results. Next, the ink transfer from the cells on the surface of an ink-metering roller to the surface of stamp features is simulated. Under negligible inertial effects and in the absence of gravity, the amount of liquid ink transferred from an axisymmetric cell with low surface wettability to a stamp with high surface wettability is found to increase as the cell sidewall steepness and the cell surface wettability decrease and the stamp surface wettability and the capillary number increase. Strategies for improving the resolution and quality of roll-based printing are derived based on an analysis of the simulation results. The application of novel materials that contain cells with irregular surface topography to stamp inking in high-resolution roll-based printing is assessed.

Additional road markings as an indication of speed limits: results of a field experiment and a driving simulator study.

PubMed

Daniels, Stijn; Vanrie, Jan; Dreesen, An; Brijs, Tom

2010-05-01

Although speed limits are indicated by road signs, road users are not always aware, while driving, of the actual speed limit on a given road segment. The Roads and Traffic Agency developed additional road markings in order to support driver decisions on speed on 70 km/h roads in Flanders-Belgium. In this paper the results are presented of two evaluation studies, both a field study and a simulator study, on the effects of the additional road markings on speed behaviour. The results of the field study showed no substantial effect of the markings on speed behaviour. Neither did the simulator study, with slightly different stimuli. Nevertheless an effect on lateral position was noticed in the simulator study, showing at least some effect of the markings. The role of conspicuity of design elements and expectations towards traffic environments is discussed. Both studies illustrate well some strengths and weaknesses of observational field studies compared to experimental simulator studies. Copyright (c) 2009 Elsevier Ltd. All rights reserved.

Simulation of air quality and operational cost to ventilate swine farrowing facilities in Midwest U.S. during winter

PubMed Central

Park, Jae Hong; Peters, Thomas M.; Altmaier, Ralph; Jones, Samuel M.; Gassman, Richard; Anthony, T. Renée

2017-01-01

We have developed a time-dependent simulation model to estimate in-room concentrations of multiple contaminants [ammonia (NH3), carbon dioxide (CO2), carbon monoxide (CO) and dust] as a function of increased ventilation with filtered recirculation for swine farrowing facilities. Energy and mass balance equations were used to simulate the indoor air quality (IAQ) and operational cost for a variety of ventilation conditions over a 3-month winter period for a facility located in the Midwest U.S., using simplified and real-time production parameters, comparing results to field data. A revised model was improved by minimizing the sum of squared errors (SSE) between modeled and measured NH3 and CO2. After optimizing NH3 and CO2, other IAQ results from the simulation were compared to field measurements using linear regression. For NH3, the coefficient of determination (R2) for simulation results and field measurements improved from 0.02 with the original model to 0.37 with the new model. For CO2, the R2 for simulation results and field measurements was 0.49 with the new model. When the makeup air was matched to hallway air CO2 concentrations (1,500 ppm), simulation results showed the smallest SSE. With the new model, the R2 for other contaminants were 0.34 for inhalable dust, 0.36 for respirable dust, and 0.26 for CO. Operation of the air cleaner decreased inhalable dust by 35% and respirable dust concentrations by 33%, while having no effect on NH3, CO2, in agreement with field data, and increasing operational cost by $860 (58%) for the three-month period. PMID:28775911

Numerical Simulation of Nocturnal Drainage Flows in Idealized Valley-Tributary Systems.

NASA Astrophysics Data System (ADS)

O'Steen, Lance B.

2000-11-01

Numerical simulations of nocturnal drainage flow and transport in idealized valley-tributary systems are compared with the Atmospheric Science in Complex Terrain (ASCOT) meteorological field data and tracer studies from the Brush Creek valley of western Colorado. Much of the general valley-tributary flow behavior deduced from observations is qualitatively reproduced in the numerical results. The spatially complex, unsteady nature of the tributary flow found in the field data is also seen in the simulations. Oscillations in the simulated tributary flow are similar to some field observations. However, observed oscillations in the valley flow at the mouth of the tributary could not be reproduced in the numerical results. Thus, hypotheses of strongly coupled valley-tributary flow oscillations, based on field data, cannot be supported by these simulations. Along-valley mass flux calculations based on model results for the valley-tributary system indicate an increase of 5%-10% over a valley without a tributary. Enhanced valley mass fluxes were found from 8 km above the tributary to almost the valley mouth. However, the valley mass fluxes for topography with and without a tributary were nearly equal at the valley outflow. ASCOT field data suggested a tributary mass flow contribution of 5%-15% for a Brush Creek tributary of similar drainage area to the model tributary employed here. Numerical simulations of transport in the nocturnal valley-tributary flow strongly support ASCOT tracer studies in the Pack Canyon tributary of Brush Creek. These results suggest that the valley-tributary interaction can significantly increase plume dispersion under stable conditions. Overall, the simulation results presented here indicate that simple terrain geometries are able to capture many of the salient features of drainage flow in real valley-tributary systems.

Numerical simulation of electromagnetic fields and impedance of CERN LINAC4 H(-) source taking into account the effect of the plasma.

PubMed

Grudiev, A; Lettry, J; Mattei, S; Paoluzzi, M; Scrivens, R

2014-02-01

Numerical simulation of the CERN LINAC4 H(-) source 2 MHz RF system has been performed taking into account a realistic geometry from 3D Computer Aided Design model using commercial FEM high frequency simulation code. The effect of the plasma has been added to the model by the approximation of a homogenous electrically conducting medium. Electric and magnetic fields, RF power losses, and impedance of the circuit have been calculated for different values of the plasma conductivity. Three different regimes have been found depending on the plasma conductivity: (1) Zero or low plasma conductivity results in RF electric field induced by the RF antenna being mainly capacitive and has axial direction; (2) Intermediate conductivity results in the expulsion of capacitive electric field from plasma and the RF power coupling, which is increasing linearly with the plasma conductivity, is mainly dominated by the inductive azimuthal electric field; (3) High conductivity results in the shielding of both the electric and magnetic fields from plasma due to the skin effect, which reduces RF power coupling to plasma. From these simulations and measurements of the RF power coupling on the CERN source, a value of the plasma conductivity has been derived. It agrees well with an analytical estimate calculated from the measured plasma parameters. In addition, the simulated and measured impedances with and without plasma show very good agreement as well demonstrating validity of the plasma model used in the RF simulations.

SPMHD simulations of structure formation

NASA Astrophysics Data System (ADS)

Barnes, David J.; On, Alvina Y. L.; Wu, Kinwah; Kawata, Daisuke

2018-05-01

The intracluster medium of galaxy clusters is permeated by μ {G} magnetic fields. Observations with current and future facilities have the potential to illuminate the role of these magnetic fields play in the astrophysical processes of galaxy clusters. To obtain a greater understanding of how the initial seed fields evolve to the magnetic fields in the intracluster medium requires magnetohydrodynamic simulations. We critically assess the current smoothed particle magnetohydrodynamic (SPMHD) schemes, especially highlighting the impact of a hyperbolic divergence cleaning scheme and artificial resistivity switch on the magnetic field evolution in cosmological simulations of the formation of a galaxy cluster using the N-body/SPMHD code GCMHD++. The impact and performance of the cleaning scheme and two different schemes for the artificial resistivity switch is demonstrated via idealized test cases and cosmological simulations. We demonstrate that the hyperbolic divergence cleaning scheme is effective at suppressing the growth of the numerical divergence error of the magnetic field and should be applied to any SPMHD simulation. Although the artificial resistivity is important in the strong field regime, it can suppress the growth of the magnetic field in the weak field regime, such as galaxy clusters. With sufficient resolution, simulations with divergence cleaning can reproduce observed magnetic fields. We conclude that the cleaning scheme alone is sufficient for galaxy cluster simulations, but our results indicate that the SPMHD scheme must be carefully chosen depending on the regime of the magnetic field.

Improving the result of forcasting using reservoir and surface network simulation

NASA Astrophysics Data System (ADS)

Hendri, R. S.; Winarta, J.

2018-01-01

This study was aimed to get more representative results in production forcasting using integrated simulation in pipeline gathering system of X field. There are 5 main scenarios which consist of the production forecast of the existing condition, work over, and infill drilling. Then, it’s determined the best development scenario. The methods of this study is Integrated Reservoir Simulator and Pipeline Simulator so-calle as Integrated Reservoir and Surface Network Simulation. After well data result from reservoir simulator was then integrated with pipeline networking simulator’s to construct a new schedule, which was input for all simulation procedure. The well design result was done by well modeling simulator then exported into pipeline simulator. Reservoir prediction depends on the minimum value of Tubing Head Pressure (THP) for each well, where the pressure drop on the Gathering Network is not necessary calculated. The same scenario was done also for the single-reservoir simulation. Integration Simulation produces results approaching the actual condition of the reservoir and was confirmed by the THP profile, which difference between those two methods. The difference between integrated simulation compared to single-modeling simulation is 6-9%. The aimed of solving back-pressure problem in pipeline gathering system of X field is achieved.

Self-consistent molecular dynamics formulation for electric-field-mediated electrolyte transport through nanochannels

NASA Astrophysics Data System (ADS)

Raghunathan, A. V.; Aluru, N. R.

2007-07-01

A self-consistent molecular dynamics (SCMD) formulation is presented for electric-field-mediated transport of water and ions through a nanochannel connected to reservoirs or baths. The SCMD formulation is compared with a uniform field MD approach, where the applied electric field is assumed to be uniform, for 2nm and 3.5nm wide nanochannels immersed in a 0.5M KCl solution. Reservoir ionic concentrations are maintained using the dual-control-volume grand canonical molecular dynamics technique. Simulation results with varying channel height indicate that the SCMD approach calculates the electrostatic potential in the simulation domain more accurately compared to the uniform field approach, with the deviation in results increasing with the channel height. The translocation times and ionic fluxes predicted by uniform field MD can be substantially different from those predicted by the SCMD approach. Our results also indicate that during a 2ns simulation time K+ ions can permeate through a 1nm channel when the applied electric field is computed self-consistently, while the permeation is not observed when the electric field is assumed to be uniform.

Analysis of exposure to electromagnetic fields in a healthcare environment: simulation and experimental study.

PubMed

de Miguel-Bilbao, Silvia; Martín, Miguel Angel; Del Pozo, Alejandro; Febles, Victor; Hernández, José A; de Aldecoa, José C Fernández; Ramos, Victoria

2013-11-01

Recent advances in wireless technologies have lead to an increase in wireless instrumentation present in healthcare centers. This paper presents an analytical method for characterizing electric field (E-field) exposure within these environments. The E-field levels of the different wireless communications systems have been measured in two floors of the Canary University Hospital Consortium (CUHC). The electromagnetic (EM) conditions detected with the experimental measures have been estimated using the software EFC-400-Telecommunications (Narda Safety Test Solutions, Sandwiesenstrasse 7, 72793 Pfullingen, Germany). The experimental and simulated results are represented through 2D contour maps, and have been compared with the recommended safety and exposure thresholds. The maximum value obtained is much lower than the 3 V m(-1) that is established in the International Electrotechnical Commission Standard of Electromedical Devices. Results show a high correlation in terms of E-field cumulative distribution function (CDF) between the experimental and simulation results. In general, the CDFs of each pair of experimental and simulated samples follow a lognormal distribution with the same mean.

Sensitivity of Force Fields on Mechanical Properties of Metals Predicted by Atomistic Simulations

NASA Astrophysics Data System (ADS)

Rassoulinejad-Mousavi, Seyed Moein; Zhang, Yuwen

Increasing number of micro/nanoscale studies for scientific and engineering applications, leads to huge deployment of atomistic simulations such as molecular dynamics and Monte-Carlo simulation. Many complains from users in the simulation community arises for obtaining wrong results notwithstanding of correct simulation procedure and conditions. Improper choice of force field, known as interatomic potential is the likely causes. For the sake of users' assurance, convenience and time saving, several interatomic potentials are evaluated by molecular dynamics. Elastic properties of multiple FCC and BCC pure metallic species are obtained by LAMMPS, using different interatomic potentials designed for pure species and their alloys at different temperatures. The potentials created based on the Embedded Atom Method (EAM), Modified EAM (MEAM) and ReaX force fields, adopted from available open databases. Independent elastic stiffness constants of cubic single crystals for different metals are obtained. The results are compared with the experimental ones available in the literature and deviations for each force field are provided at each temperature. Using current work, users of these force fields can easily judge on the one they are going to designate for their problem.

Simulating maize yield and biomass with spatial variability of soil field capacity

USDA-ARS?s Scientific Manuscript database

Spatial variability in field soil water and other properties is a challenge for system modelers who use only representative values for model inputs, rather than their distributions. In this study, we compared simulation results from a calibrated model with spatial variability of soil field capacity ...

Simulation of electrostatic ion instabilities in the presence of parallel currents and transverse electric fields

NASA Technical Reports Server (NTRS)

Nishikawa, K.-I.; Ganguli, G.; Lee, Y. C.; Palmadesso, P. J.

1989-01-01

A spatially two-dimensional electrostatic PIC simulation code was used to study the stability of a plasma equilibrium characterized by a localized transverse dc electric field and a field-aligned drift for L is much less than Lx, where Lx is the simulation length in the x direction and L is the scale length associated with the dc electric field. It is found that the dc electric field and the field-aligned current can together play a synergistic role to enable the excitation of electrostatic waves even when the threshold values of the field aligned drift and the E x B drift are individually subcritical. The simulation results show that the growing ion waves are associated with small vortices in the linear stage, which evolve to the nonlinear stage dominated by larger vortices with lower frequencies.

Subsolar magnetopause observation and kinetic simulation of a tripolar guide magnetic field perturbation consistent with a magnetic island

NASA Astrophysics Data System (ADS)

Eriksson, S.; Cassak, P. A.; Retinò, A.; Mozer, F. S.

2016-04-01

The Polar satellite recorded two reconnection exhausts within 6 min on 1 April 2001 across a subsolar magnetopause that displayed a symmetric plasma density, but different out-of-plane magnetic field signatures for similar solar wind conditions. The first magnetopause crossing displayed a bipolar guide field variation in a weak external guide field consistent with a symmetric Hall field from a single X line. The subsequent crossing represents the first observation of a tripolar guide field perturbation at Earth's magnetopause in a strong guide field. This perturbation consists of a significant guide field enhancement between two narrow guide field depressions. A particle-in-cell simulation for the prevailing conditions across this second event resulted in a magnetic island between two simulated X lines across which a tripolar guide field developed consistent with the observation. The simulated island supports a scenario whereby Polar encountered the asymmetric quadrupole Hall magnetic fields between two X lines for symmetric conditions across the magnetopause.

SPATIAL DISTRIBUTION OF PAIR PRODUCTION OVER THE PULSAR POLAR CAP

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

Belyaev, Mikhail A.; Parfrey, Kyle, E-mail: mbelyaev@berkeley.edu

2016-10-20

Using an analytic, axisymmetric approach that includes general relativity, coupled to a condition for pair production deduced from simulations, we derive general results about the spatial distribution of pair-producing field lines over the pulsar polar cap. In particular, we show that pair production on magnetic field lines operates over only a fraction of the polar cap for an aligned rotator for general magnetic field configurations, assuming the magnetic field varies spatially on a scale that is larger than the size of the polar cap. We compare our result to force-free simulations of a pulsar with a dipole surface field andmore » find excellent agreement. Our work has implications for first-principles simulations of pulsar magnetospheres and for explaining observations of pulsed radio and high-energy emission.« less

Magnetic flux ropes at the high-latitude magnetopause

NASA Technical Reports Server (NTRS)

Berchem, Jean; Raeder, Joachim; Ashour-Abdalla, Maha

1995-01-01

We examine the consequences of magnetic reconnection at the high-latitude magnetopause using a three-dimensional global magnetohydrodynamic simulation of the solar wind interaction with the Earth's magnetosphere. Magnetic field lines from the simulation reveal the formation of magnetic flux ropes during periods with northward interplanetary magnetic field. These flux ropes result from multiple reconnection processes between the lobes field lines and draped magnetosheath field lines that are convected around the flank of the magnetosphere. The flux ropes identified in the simulation are consistent with features observed in the magnetic field measured by Hawkeye-1 during some high-latitude magnetopause crossings.

Simulations of DNA stretching by flow field in microchannels with complex geometry.

PubMed

Huang, Chiou-De; Kang, Dun-Yen; Hsieh, Chih-Chen

2014-01-01

Recently, we have reported the experimental results of DNA stretching by flow field in three microchannels (C. H. Lee and C. C. Hsieh, Biomicrofluidics 7(1), 014109 (2013)) designed specifically for the purpose of preconditioning DNA conformation for easier stretching. The experimental results do not only demonstrate the superiority of the new devices but also provides detailed observation of DNA behavior in complex flow field that was not available before. In this study, we use Brownian dynamics-finite element method (BD-FEM) to simulate DNA behavior in these microchannels, and compare the results against the experiments. Although the hydrodynamic interaction (HI) between DNA segments and between DNA and the device boundaries was not included in the simulations, the simulation results are in fairly good agreement with the experimental data from either the aspect of the single molecule behavior or from the aspect of ensemble averaged properties. The discrepancy between the simulation and the experimental results can be explained by the neglect of HI effect in the simulations. Considering the huge savings on the computational cost from neglecting HI, we conclude that BD-FEM can be used as an efficient and economic designing tool for developing new microfluidic device for DNA manipulation.

A model for multiseasonal spread of verticillium wilt of lettuce.

PubMed

Wu, B M; Subbarao, K V

2014-09-01

Verticillium wilt, caused by Verticillium dahliae, is a destructive disease in lettuce, and the pathogen is seedborne. Even though maximum seed infestation rates of <5% have been detected in commercial lettuce seed lots, it is necessary to establish acceptable contamination thresholds to prevent introduction and establishment of the pathogen in lettuce production fields. However, introduction of inoculum into lettuce fields for experimental purposes to determine its long term effects is undesirable. Therefore, we constructed a simulation model to study the spread of Verticillium wilt following pathogen introduction from seed. The model consists of four components: the first for simulating infection of host plants, the second for simulating reproduction of microsclerotia on diseased plants, the third for simulating the survival of microsclerotia, and the fourth for simulating the dispersal of microsclerotia. The simulation results demonstrated that the inoculum density-disease incidence curve parameters and the dispersal gradients affect disease spread in the field. Although a steep dispersal gradient facilitated the establishment of the disease in a new field with a low inoculum density, a long-tail gradient allowed microsclerotia to be dispersed over greater distances, promoting the disease spread in fields with high inoculum density. The simulation results also revealed the importance of avoiding successive lettuce crops in the same field, reducing survival rate of microsclerotia between crops, and the need for breeding resistance against V. dahliae in lettuce cultivars to lower the number of microsclerotia formed on each diseased plant. The simulation results, however, suggested that, even with a low seed infestation rate, the pathogen would eventually become established if susceptible lettuce cultivars were grown consecutively in the same field for many years. A threshold for seed infestation can be established only when two of the three drivers of the disease-(i) low microsclerotia production per diseased plant, (ii) long-tail dispersal gradient, and (iii) low microsclerotia survival between lettuce crops-are present.

Magnetic field line random walk in models and simulations of reduced magnetohydrodynamic turbulence

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

Snodin, A. P.; Ruffolo, D.; Oughton, S.

2013-12-10

The random walk of magnetic field lines is examined numerically and analytically in the context of reduced magnetohydrodynamic (RMHD) turbulence, which provides a useful description of plasmas dominated by a strong mean field, such as in the solar corona. A recently developed non-perturbative theory of magnetic field line diffusion is compared with the diffusion coefficients obtained by accurate numerical tracing of magnetic field lines for both synthetic models and direct numerical simulations of RMHD. Statistical analysis of an ensemble of trajectories confirms the applicability of the theory, which very closely matches the numerical field line diffusion coefficient as a functionmore » of distance z along the mean magnetic field for a wide range of the Kubo number R. This theory employs Corrsin's independence hypothesis, sometimes thought to be valid only at low R. However, the results demonstrate that it works well up to R = 10, both for a synthetic RMHD model and an RMHD simulation. The numerical results from the RMHD simulation are compared with and without phase randomization, demonstrating a clear effect of coherent structures on the field line random walk for a very low Kubo number.« less

Absolute dose calculations for Monte Carlo simulations of radiotherapy beams.

PubMed

Popescu, I A; Shaw, C P; Zavgorodni, S F; Beckham, W A

2005-07-21

Monte Carlo (MC) simulations have traditionally been used for single field relative comparisons with experimental data or commercial treatment planning systems (TPS). However, clinical treatment plans commonly involve more than one field. Since the contribution of each field must be accurately quantified, multiple field MC simulations are only possible by employing absolute dosimetry. Therefore, we have developed a rigorous calibration method that allows the incorporation of monitor units (MU) in MC simulations. This absolute dosimetry formalism can be easily implemented by any BEAMnrc/DOSXYZnrc user, and applies to any configuration of open and blocked fields, including intensity-modulated radiation therapy (IMRT) plans. Our approach involves the relationship between the dose scored in the monitor ionization chamber of a radiotherapy linear accelerator (linac), the number of initial particles incident on the target, and the field size. We found that for a 10 x 10 cm2 field of a 6 MV photon beam, 1 MU corresponds, in our model, to 8.129 x 10(13) +/- 1.0% electrons incident on the target and a total dose of 20.87 cGy +/- 1.0% in the monitor chambers of the virtual linac. We present an extensive experimental verification of our MC results for open and intensity-modulated fields, including a dynamic 7-field IMRT plan simulated on the CT data sets of a cylindrical phantom and of a Rando anthropomorphic phantom, which were validated by measurements using ionization chambers and thermoluminescent dosimeters (TLD). Our simulation results are in excellent agreement with experiment, with percentage differences of less than 2%, in general, demonstrating the accuracy of our Monte Carlo absolute dose calculations.

Measurement and numerical simulation of high intensity focused ultrasound field in water

NASA Astrophysics Data System (ADS)

Lee, Kang Il

2017-11-01

In the present study, the acoustic field of a high intensity focused ultrasound (HIFU) transducer in water was measured by using a commercially available needle hydrophone intended for HIFU use. To validate the results of hydrophone measurements, numerical simulations of HIFU fields were performed by integrating the axisymmetric Khokhlov-Zabolotskaya-Kuznetsov (KZK) equation from the frequency-domain perspective with the help of a MATLAB-based software package developed for HIFU simulation. Quantitative values for the focal waveforms, the peak pressures, and the size of the focal spot were obtained in various regimes of linear, quasilinear, and nonlinear propagation up to the source pressure levels when the shock front was formed in the waveform. The numerical results with the HIFU simulator solving the KZK equation were compared with the experimental data and found to be in good agreement. This confirms that the numerical simulation based on the KZK equation is capable of capturing the nonlinear pressure field of therapeutic HIFU transducers well enough to make it suitable for HIFU treatment planning.

Studies of aggregated nanoparticles steering during magnetic-guided drug delivery in the blood vessels

NASA Astrophysics Data System (ADS)

Hoshiar, Ali Kafash; Le, Tuan-Anh; Amin, Faiz Ul; Kim, Myeong Ok; Yoon, Jungwon

2017-04-01

Magnetic-guided targeted drug delivery (TDD) systems can enhance the treatment of diverse diseases. Despite the potential and promising results of nanoparticles, aggregation prevents precise particle guidance in the vasculature. In this study, we developed a simulation platform to investigate aggregation during steering of nanoparticles using a magnetic field function. The magnetic field function (MFF) comprises a positive and negative pulsed magnetic field generated by electromagnetic coils, which prevents adherence of particles to the vessel wall during magnetic guidance. A commonly used Y-shaped vessel was simulated and the performance of the MFF analyzed; the experimental data were in agreement with the simulation results. Moreover, the effects of various parameters on magnetic guidance were evaluated and the most influential identified. The simulation results presented herein will facilitate more precise guidance of nanoparticles in vivo.

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

The 3-D numerical simulation research of vacuum injector for linear induction accelerator

NASA Astrophysics Data System (ADS)

Liu, Dagang; Xie, Mengjun; Tang, Xinbing; Liao, Shuqing

2017-01-01

Simulation method for voltage in-feed and electron injection of vacuum injector is given, and verification of the simulated voltage and current is carried out. The numerical simulation for the magnetic field of solenoid is implemented, and a comparative analysis is conducted between the simulation results and experimental results. A semi-implicit difference algorithm is adopted to suppress the numerical noise, and a parallel acceleration algorithm is used for increasing the computation speed. The RMS emittance calculation method of the beam envelope equations is analyzed. In addition, the simulated results of RMS emittance are compared with the experimental data. Finally, influences of the ferromagnetic rings on the radial and axial magnetic fields of solenoid as well as the emittance of beam are studied.

Simulation of magnetic hysteresis loops and magnetic Barkhausen noise of α-iron containing nonmagnetic particles

DOE PAGES

Li, Yi; Xu, Ben; Hu, Shenyang; ...

2015-07-01

The magnetic hysteresis loops and Barkhausen noise of a single α-iron with nonmagnetic particles are simulated to investigate into the magnetic hardening due to Cu-rich precipitates in irradiated reactor pressure vessel (RPV) steels. Phase field method basing Landau-Lifshitz-Gilbert (LLG) equation is used for this simulation. The results show that the presence of the nonmagnetic particle could result in magnetic hardening by making the nucleation of reversed domains difficult. The coercive field is found to increase, while the intensity of Barkhausen noise voltage is decreased when the nonmagnetic particle is introduced. Simulations demonstrate the impact of nucleation field of reversed domainsmore » on the magnetization reversal behavior and the magnetic properties.« less

Accounting for the fringe magnetic field from the bending magnet in a Monte Carlo accelerator treatment head simulation.

PubMed

O'Shea, Tuathan P; Foley, Mark J; Faddegon, Bruce A

2011-06-01

Monte Carlo (MC) simulation can be used for accurate electron beam treatment planning and modeling. Measurement of large electron fields, with the applicator removed and secondary collimator wide open, has been shown to provide accurate simulation parameters, including asymmetry in the measured dose, for the full range of clinical field sizes and patient positions. Recently, disassembly of the treatment head of a linear accelerator has been used to refine the simulation of the electron beam, setting tightly measured constraints on source and geometry parameters used in simulation. The simulation did not explicitly include the known deflection of the electron beam by a fringe magnetic field from the bending magnet, which extended into the treatment head. Instead, the secondary scattering foil and monitor chamber were unrealistically laterally offset to account for the beam deflection. This work is focused on accounting for this fringe magnetic field in treatment head simulation. The magnetic field below the exit window of a Siemens Oncor linear accelerator was measured with a Tesla-meter from 0 to 12 cm from the exit window and 1-3 cm off-axis. Treatment head simulation was performed with the EGSnrc/BEAMnrc code, modified to incorporate the effect of the magnetic field on charged particle transport. Simulations were used to analyze the sensitivity of dose profiles to various sources of asymmetry in the treatment head. This included the lateral spot offset and beam angle at the exit window, the fringe magnetic field and independent lateral offsets of the secondary scattering foil and electron monitor chamber. Simulation parameters were selected within the limits imposed by measurement uncertainties. Calculated dose distributions were then compared with those measured in water. The magnetic field was a maximum at the exit window, increasing from 0.006 T at 6 MeV to 0.020 T at 21 MeV and dropping to approximately 5% of the maximum at the secondary scattering foil. It was up to three times higher in the bending plane, away from the electron gun, and symmetric within measurement uncertainty in the transverse plane. Simulations showed the magnetic field resulted in an offset of the electron beam of 0.80 cm (mean) at the machine isocenter for the exit window only configuration. The fringe field resulted in a 3.5%-7.6% symmetry and 0.25-0.35 cm offset of the clinical beam R(max) profiles. With the magnetic field included in simulations, a single (realistic) position of the secondary scattering foil and monitor chamber was selected. Measured and simulated dose profiles showed agreement to an average of 2.5%/0.16 cm (maximum: 3%/0.2 cm), which is a better match than previously achieved without incorporating the magnetic field in the simulation. The undulations from the 3 stepped layers of the secondary scattering foil, evident in the measured profiles of the higher energy beams, are now aligned with those in the simulated beam. The simulated fringe magnetic field had negligible effect on the central axis depth dose curves and cross-plane dose profiles. The fringe magnetic field is a significant contributor to the electron beam in-plane asymmetry. With the magnetic field included explicitly in the simulation, realistic monitor chamber and secondary scattering foil positions have been achieved, and the calculated fluence and dose distributions are more accurate.

Electron Acceleration in the Magnetotail during Substorms in Semi-Global PIC Simulations

NASA Astrophysics Data System (ADS)

Richard, R. L.; Schriver, D.; Ashour-Abdalla, M.; El-Alaoui, M.; Lapenta, G.; Walker, R. J.

2015-12-01

To understand the acceleration of electrons during a substorm reconnection event we have applied a semi-global particle in cell (PIC) simulation box embedded within a global magnetohydrodynamic (MHD) simulation of Earth's magnetosphere for an event on February 15, 2008. The MHD results were used to populate the PIC simulation and to set the boundary conditions. In the magnetotail we found that a series of dipolarizations formed due to unsteady reconnection. We also found that the most energetic electrons were in the separatrices far from the x-point. We attributed the acceleration to a streaming instability in the separatrices. To further understand electron acceleration we have applied the large scale kinetic (LSK) technique in which tens- to hundreds- of thousands of electrons are followed within the electric and magnetic fields from the PIC simulations., Electrons are already included in the PIC simulation, but the LSK simulations will allow selected individual particles to be followed and analyzed. Initially we performed electron LSK calculations in a two dimensional version of the PIC simulation in which electrons were allowed to move in the ignorable cross tail direction. These LSK calculations showed that electrons gained energy primarily for two reasons: (1) acceleration by the average dawn to dusk electric field and (2) acceleration by intense but localized electric field structures. The overall electron transport was more dawnward than duskward due to the average electric field. At the same time electrons typically moved away from the reconnection region in both the earthward and tailward directions. Superimposed on this large-scale transport was motion in both the dusk and dawn directions across the tail because of the electric field structures, which were particularly intense in the separatrices. LSK calculations are now being carried out by using the full three-dimensional magnetic and electric fields from the PIC simulation and these results will be compared with the two-dimensional results for the same substorm event.

Magnetic Field Is the Dominant Factor to Induce the Response of Streptomyces avermitilis in Altered Gravity Simulated by Diamagnetic Levitation

PubMed Central

Shang, Peng; Zhou, Xianlong; Ashforth, Elizabeth; Zhuo, Ying; Chen, Difei; Ren, Biao; Liu, Zhiheng; Zhang, Lixin

2011-01-01

Background Diamagnetic levitation is a technique that uses a strong, spatially varying magnetic field to simulate an altered gravity environment, as in space. In this study, using Streptomyces avermitilis as the test organism, we investigate whether changes in magnetic field and altered gravity induce changes in morphology and secondary metabolism. We find that a strong magnetic field (12T) inhibit the morphological development of S. avermitilis in solid culture, and increase the production of secondary metabolites. Methodology/Principal Findings S. avermitilis on solid medium was levitated at 0 g*, 1 g* and 2 g* in an altered gravity environment simulated by diamagnetic levitation and under a strong magnetic field, denoted by the asterix. The morphology was obtained by electromicroscopy. The production of the secondary metabolite, avermectin, was determined by OD245 nm. The results showed that diamagnetic levitation could induce a physiological response in S. avermitilis. The difference between 1 g* and the control group grown without the strong magnetic field (1 g), showed that the magnetic field was a more dominant factor influencing changes in morphology and secondary metabolite production, than altered gravity. Conclusion/Significance We have discovered that magnetic field, rather than altered gravity, is the dominant factor in altered gravity simulated by diamagnetic levitation, therefore care should to be taken in the interpretation of results when using diamagnetic levitation as a technique to simulate altered gravity. Hence, these results are significant, and timely to researchers considering the use of diamagnetic levitation to explore effects of weightlessness on living organisms and on physical phenomena. PMID:22039402

Numerical simulation of turbulent jet noise, part 2

NASA Technical Reports Server (NTRS)

Metcalfe, R. W.; Orszag, S. A.

1976-01-01

Results on the numerical simulation of jet flow fields were used to study the radiated sound field, and in addition, to extend and test the capabilities of the turbulent jet simulation codes. The principal result of the investigation was the computation of the radiated sound field from a turbulent jet. In addition, the computer codes were extended to account for the effects of compressibility and eddy viscosity, and the treatment of the nonlinear terms of the Navier-Stokes equations was modified so that they can be computed in a semi-implicit way. A summary of the flow model and a description of the numerical methods used for its solution are presented. Calculations of the radiated sound field are reported. In addition, the extensions that were made to the fundamental dynamical codes are described. Finally, the current state-of-the-art for computer simulation of turbulent jet noise is summarized.

Modelling the pelagic nitrogen cycle and vertical particle flux in the Norwegian sea

NASA Astrophysics Data System (ADS)

Haupt, Olaf J.; Wolf, Uli; v. Bodungen, Bodo

1999-02-01

A 1D Eulerian ecosystem model (BIological Ocean Model) for the Norwegian Sea was developed to investigate the dynamics of pelagic ecosystems. The BIOM combines six biochemical compartments and simulates the annual nitrogen cycle with specific focus on production, modification and sedimentation of particles in the water column. The external forcing and physical framework is based on a simulated annual cycle of global radiation and an annual mixed-layer cycle derived from field data. The vertical resolution of the model is given by an exponential grid with 200 depth layers, allowing specific parameterization of various sinking velocities, breakdown of particles and the remineralization processes. The aim of the numerical experiments is the simulation of ecosystem dynamics considering the specific biogeochemical properties of the Norwegian Sea, for example the life cycle of the dominant copepod Calanus finmarchicus. The results of the simulations were validated with field data. Model results are in good agreement with field data for the lower trophic levels of the food web. With increasing complexity of the organisms the differences increase between simulated processes and field data. Results of the numerical simulations suggest that BIOM is well adapted to investigate a physically controlled ecosystem. The simulation of grazing controlled pelagic ecosystems, like the Norwegian Sea, requires adaptations of parameterization to the specific ecosystem features. By using seasonally adaptation of the most sensible processes like utilization of light by phytoplankton and grazing by zooplankton results were greatly improved.

Magnetic field extrapolation with MHD relaxation using AWSoM

NASA Astrophysics Data System (ADS)

Shi, T.; Manchester, W.; Landi, E.

2017-12-01

Coronal mass ejections are known to be the major source of disturbances in the solar wind capable of affecting geomagnetic environments. In order for accurate predictions of such space weather events, a data-driven simulation is needed. The first step towards such a simulation is to extrapolate the magnetic field from the observed field that is only at the solar surface. Here we present results of a new code of magnetic field extrapolation with direct magnetohydrodynamics (MHD) relaxation using the Alfvén Wave Solar Model (AWSoM) in the Space Weather Modeling Framework. The obtained field is self-consistent with our model and can be used later in time-dependent simulations without modifications of the equations. We use the Low and Lou analytical solution to test our results and they reach a good agreement. We also extrapolate the magnetic field from the observed data. We then specify the active region corona field with this extrapolation result in the AWSoM model and self-consistently calculate the temperature of the active region loops with Alfvén wave dissipation. Multi-wavelength images are also synthesized.

Multi-Fluid Simulations of Field Reversed Configuration Formation

NASA Astrophysics Data System (ADS)

Sousa, Eder; Martin, Robert

2017-10-01

The use of field reversed configuration (FRC) have been studied extensively for fusion application but here we investigate them for propulsion purposes. FRCs have the potential to produce highly variable thrust and specific impulse using different gases as propellant. Aspects of the FRC formation physics, using a rotating magnetic field (RMF) at low power, are simulated using a multi-fluid plasma model. Results are compared with experimental observations with emphasis in the development of instabilities and robustness of the field reversal. The use of collisional radiative models are used to help compare experiment versus simulation results. Distribution A: Approved for public release; distribution unlimited; Clearance No. 17445. This work is supported by the Air Force Office of Scientific Research Grant Number 17RQCOR465.

Exchange bias mechanism in FM/FM/AF spin valve systems in the presence of random unidirectional anisotropy field at the AF interface: The role played by the interface roughness due to randomness

NASA Astrophysics Data System (ADS)

Yüksel, Yusuf

2018-05-01

We propose an atomistic model and present Monte Carlo simulation results regarding the influence of FM/AF interface structure on the hysteresis mechanism and exchange bias behavior for a spin valve type FM/FM/AF magnetic junction. We simulate perfectly flat and roughened interface structures both with uncompensated interfacial AF moments. In order to simulate rough interface effect, we introduce the concept of random exchange anisotropy field induced at the interface, and acting on the interface AF spins. Our results yield that different types of the random field distributions of anisotropy field may lead to different behavior of exchange bias.

Lattice Boltzmann simulations of multiple-droplet interaction dynamics.

PubMed

Zhou, Wenchao; Loney, Drew; Fedorov, Andrei G; Degertekin, F Levent; Rosen, David W

2014-03-01

A lattice Boltzmann (LB) formulation, which is consistent with the phase-field model for two-phase incompressible fluid, is proposed to model the interface dynamics of droplet impingement. The interparticle force is derived by comparing the macroscopic transport equations recovered from LB equations with the governing equations of the continuous phase-field model. The inconsistency between the existing LB implementations and the phase-field model in calculating the relaxation time at the phase interface is identified and an approximation is proposed to ensure the consistency with the phase-field model. It is also shown that the commonly used equilibrium velocity boundary for the binary fluid LB scheme does not conserve momentum at the wall boundary and a modified scheme is developed to ensure the momentum conservation at the boundary. In addition, a geometric formulation of the wetting boundary condition is proposed to replace the popular surface energy formulation and results show that the geometric approach enforces the prescribed contact angle better than the surface energy formulation in both static and dynamic wetting. The proposed LB formulation is applied to simulating droplet impingement dynamics in three dimensions and results are compared to those obtained with the continuous phase-field model, the LB simulations reported in the literature, and experimental data from the literature. The results show that the proposed LB simulation approach yields not only a significant speed improvement over the phase-field model in simulating droplet impingement dynamics on a submillimeter length scale, but also better accuracy than both the phase-field model and the previously reported LB techniques when compared to experimental data. Upon validation, the proposed LB modeling methodology is applied to the study of multiple-droplet impingement and interactions in three dimensions, which demonstrates its powerful capability of simulating extremely complex interface phenomena.

The effect of electronically steering a phased array ultrasound transducer on near-field tissue heating.

PubMed

Payne, Allison; Vyas, Urvi; Todd, Nick; de Bever, Joshua; Christensen, Douglas A; Parker, Dennis L

2011-09-01

This study presents the results obtained from both simulation and experimental techniques that show the effect of mechanically or electronically steering a phased array transducer on proximal tissue heating. The thermal response of a nine-position raster and a 16-mm diameter circle scanning trajectory executed through both electronic and mechanical scanning was evaluated in computer simulations and experimentally in a homogeneous tissue-mimicking phantom. Simulations were performed using power deposition maps obtained from the hybrid angular spectrum (HAS) method and applying a finite-difference approximation of the Pennes' bioheat transfer equation for the experimentally used transducer and also for a fully sampled transducer to demonstrate the effect of acoustic window, ultrasound beam overlap and grating lobe clutter on near-field heating. Both simulation and experimental results show that electronically steering the ultrasound beam for the two trajectories using the 256-element phased array significantly increases the thermal dose deposited in the near-field tissues when compared with the same treatment executed through mechanical steering only. In addition, the individual contributions of both beam overlap and grating lobe clutter to the near-field thermal effects were determined through comparing the simulated ultrasound beam patterns and resulting temperature fields from mechanically and electronically steered trajectories using the 256-randomized element phased array transducer to an electronically steered trajectory using a fully sampled transducer with 40 401 phase-adjusted sample points. Three distinctly different three distinctly different transducers were simulated to analyze the tradeoffs of selected transducer design parameters on near-field heating. Careful consideration of design tradeoffs and accurate patient treatment planning combined with thorough monitoring of the near-field tissue temperature will help to ensure patient safety during an MRgHIFU treatment.

Differences in simulated fire spread over Askervein Hill using two advanced wind models and a traditional uniform wind field

Treesearch

Jason Forthofer; Bret Butler

2007-01-01

A computational fluid dynamics (CFD) model and a mass-consistent model were used to simulate winds on simulated fire spread over a simple, low hill. The results suggest that the CFD wind field could significantly change simulated fire spread compared to traditional uniform winds. The CFD fire spread case may match reality better because the winds used in the fire...

Field-Scale Evaluation of Infiltration Parameters From Soil Texture for Hydrologic Analysis

NASA Astrophysics Data System (ADS)

Springer, Everett P.; Cundy, Terrance W.

1987-02-01

Recent interest in predicting soil hydraulic properties from simple physical properties such as texture has major implications in the parameterization of physically based models of surface runoff. This study was undertaken to (1) compare, on a field scale, soil hydraulic parameters predicted from texture to those derived from field measurements and (2) compare simulated overland flow response using these two parameter sets. The parameters for the Green-Ampt infiltration equation were obtained from field measurements and using texture-based predictors for two agricultural fields, which were mapped as single soil units. Results of the analyses were that (1) the mean and variance of the field-based parameters were not preserved by the texture-based estimates, (2) spatial and cross correlations between parameters were induced by the texture-based estimation procedures, (3) the overland flow simulations using texture-based parameters were significantly different than those from field-based parameters, and (4) simulations using field-measured hydraulic conductivities and texture-based storage parameters were very close to simulations using only field-based parameters.

Energy and direction distribution of neutrons in workplace fields: implication of the results from the EVIDOS project for the set-up of simulated workplace fields.

PubMed

Luszik-Bhadra, M; Lacoste, V; Reginatto, M; Zimbal, A

2007-01-01

Workplace neutron spectra from nuclear facilities obtained within the European project EVIDOS are compared with those of the simulated workplace fields CANEL and SIGMA and fields set-up with radionuclide sources at the PTB. Contributions of neutrons to ambient dose equivalent and personal dose equivalent are given in three energy intervals (for thermal, intermediate and fast neutrons) together with the corresponding direction distribution, characterised by three different types of distributions (isotropic, weakly directed and directed). The comparison shows that none of the simulated workplace fields investigated here can model all the characteristics of the fields observed at power reactors.

Comparison between phase field simulations and experimental data from intragranular bubble growth in UO{sub 2}

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

Tonks, M. R.; Biner, S. B.; Mille, P. C.

2013-07-01

In this work, we used the phase field method to simulate the post-irradiation annealing of UO{sub 2} described in the experimental work by Kashibe et al., 1993 [1]. The simulations were carried out in 2D and 3D using the MARMOT FEM-based phase-field modeling framework. The 2-D results compared fairly well with the experiments, in spite of the assumptions made in the model. The 3-D results compare even more favorably to experiments, indicating that diffusion in all three directions must be considered to accurate represent the bubble growth. (authors)

Perspectives on the simulation of protein–surface interactions using empirical force field methods

PubMed Central

Latour, Robert A.

2014-01-01

Protein–surface interactions are of fundamental importance for a broad range of applications in the fields of biomaterials and biotechnology. Present experimental methods are limited in their ability to provide a comprehensive depiction of these interactions at the atomistic level. In contrast, empirical force field based simulation methods inherently provide the ability to predict and visualize protein–surface interactions with full atomistic detail. These methods, however, must be carefully developed, validated, and properly applied before confidence can be placed in results from the simulations. In this perspectives paper, I provide an overview of the critical aspects that I consider being of greatest importance for the development of these methods, with a focus on the research that my combined experimental and molecular simulation groups have conducted over the past decade to address these issues. These critical issues include the tuning of interfacial force field parameters to accurately represent the thermodynamics of interfacial behavior, adequate sampling of these types of complex molecular systems to generate results that can be comparable with experimental data, and the generation of experimental data that can be used for simulation results evaluation and validation. PMID:25028242

Modeling and simulation of magnetic resonance imaging based on intermolecular multiple quantum coherences

NASA Astrophysics Data System (ADS)

Cai, Congbo; Dong, Jiyang; Cai, Shuhui; Cheng, En; Chen, Zhong

2006-11-01

Intermolecular multiple quantum coherences (iMQCs) have many potential applications since they can provide interaction information between different molecules within the range of dipolar correlation distance, and can provide new contrast in magnetic resonance imaging (MRI). Because of the non-localized property of dipolar field, and the non-linear property of the Bloch equations incorporating the dipolar field term, the evolution behavior of iMQC is difficult to deduce strictly in many cases. In such cases, simulation studies are very important. Simulation results can not only give a guide to optimize experimental conditions, but also help analyze unexpected experimental results. Based on our product operator matrix and the K-space method for dipolar field calculation, the MRI simulation software was constructed, running on Windows operation system. The non-linear Bloch equations are calculated by a fifth-order Cash-Karp Runge-Kutta formulism. Computational time can be efficiently reduced by separating the effects of chemical shifts and strong gradient field. Using this software, simulation of different kinds of complex MRI sequences can be done conveniently and quickly on general personal computers. Some examples were given. The results were discussed.

Thermodynamics of ferrofluids in applied magnetic fields.

PubMed

Elfimova, Ekaterina A; Ivanov, Alexey O; Camp, Philip J

2013-10-01

The thermodynamic properties of ferrofluids in applied magnetic fields are examined using theory and computer simulation. The dipolar hard sphere model is used. The second and third virial coefficients (B(2) and B(3)) are evaluated as functions of the dipolar coupling constant λ, and the Langevin parameter α. The formula for B(3) for a system in an applied field is different from that in the zero-field case, and a derivation is presented. The formulas are compared to results from Mayer-sampling calculations, and the trends with increasing λ and α are examined. Very good agreement between theory and computation is demonstrated for the realistic values λ≤2. The analytical formulas for the virial coefficients are incorporated in to various forms of virial expansion, designed to minimize the effects of truncation. The theoretical results for the equation of state are compared against results from Monte Carlo simulations. In all cases, the so-called logarithmic free energy theory is seen to be superior. In this theory, the virial expansion of the Helmholtz free energy is re-summed in to a logarithmic function. Its success is due to the approximate representation of high-order terms in the virial expansion, while retaining the exact low-concentration behavior. The theory also yields the magnetization, and a comparison with simulation results and a competing modified mean-field theory shows excellent agreement. Finally, the putative field-dependent critical parameters for the condensation transition are obtained and compared against existing simulation results for the Stockmayer fluid. Dipolar hard spheres do not undergo the transition, but the presence of isotropic attractions, as in the Stockmayer fluid, gives rise to condensation even in zero field. A comparison of the relative changes in critical parameters with increasing field strength shows excellent agreement between theory and simulation, showing that the theoretical treatment of the dipolar interactions is robust.

Measurement of Fracture Aperture Fields Using Ttransmitted Light: An Evaluation of Measurement Errors and their Influence on Simulations of Flow and Transport through a Single Fracture

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

Detwiler, Russell L.; Glass, Robert J.; Pringle, Scott E.

Understanding of single and multi-phase flow and transport in fractures can be greatly enhanced through experimentation in transparent systems (analogs or replicas) where light transmission techniques yield quantitative measurements of aperture, solute concentration, and phase saturation fields. Here we quanti@ aperture field measurement error and demonstrate the influence of this error on the results of flow and transport simulations (hypothesized experimental results) through saturated and partially saturated fractures. find that precision and accuracy can be balanced to greatly improve the technique and We present a measurement protocol to obtain a minimum error field. Simulation results show an increased sensitivity tomore » error as we move from flow to transport and from saturated to partially saturated conditions. Significant sensitivity under partially saturated conditions results in differences in channeling and multiple-peaked breakthrough curves. These results emphasize the critical importance of defining and minimizing error for studies of flow and transpoti in single fractures.« less

Dynamic process of high-current vacuum arc with consideration of magnetic field delay: numerical simulation and comparisons with the experiments

NASA Astrophysics Data System (ADS)

Yang, Dingge; Wang, Lijun; Jia, Shenli; Huo, Xintao; Zhang, Ling; Liu, Ke; Shi, Zongqian

2009-03-01

Based on a two-dimensional magnetohydrodynamic model, the dynamic process in a high-current vacuum arc (as in a high-power circuit breaker) was simulated and analysed. A half-wave of sinusoidal current was represented as a series of discrete steps, rather than as a continuous wave. The simulation was done at each step, i.e. at each of the discrete current values. In the simulation, the phase delay by which the axial magnetic field lags the current was taken into account. The curves which represent the variation of arc parameters (such as electron temperature) look sinusoidal, but the parameter values at a discrete moment in the second 1/4 cycle are smaller than those at the corresponding moment in the first 1/4 cycle (although the currents are equal at these two moments). This is perhaps mainly due to the magnetic field delay. In order to verify the correctness of the simulation, the simulation results were compared in part with the experimental results. It was seen from the experimental results that the arc column was darker but more uniform in the second 1/4 cycle than in the first 1/4 cycle, in agreement with the simulation results.

Multiscale Analysis of Rapidly Rotating Dynamo Simulations

NASA Astrophysics Data System (ADS)

Orvedahl, R.; Calkins, M. A.; Featherstone, N. A.

2017-12-01

The magnetic field of the planets and stars are generated by dynamo action in their electrically conducting fluid interiors. Numerical models of this process solve the fundamental equations of magnetohydrodynamics driven by convection in a rotating spherical shell. Rotation plays an important role in modifying the resulting convective flows and the self-generated magnetic field. We present results of simulating rapidly rotating systems that are unstable to dynamo action. We use the pseudo-spectral code Rayleigh to generate a suite of direct numerical simulations. Each simulation uses the Boussinesq approximation and is characterized by an Ekman number (Ek=ν /Ω L2) of 10-5. We vary the degree of convective forcing to obtain a range of convective Rossby numbers. The resulting flows and magnetic structures are analyzed using a Reynolds decomposition. We determine the relative importance of each term in the scale-separated governing equations and estimate the relevant spatial scales responsible for generating the mean magnetic field.

Simulation of therapeutic electron beam tracking through a non-uniform magnetic field using finite element method

PubMed Central

Tahmasebibirgani, Mohammad Javad; Maskani, Reza; Behrooz, Mohammad Ali; Zabihzadeh, Mansour; Shahbazian, Hojatollah; Fatahiasl, Jafar; Chegeni, Nahid

2017-01-01

Introduction In radiotherapy, megaelectron volt (MeV) electrons are employed for treatment of superficial cancers. Magnetic fields can be used for deflection and deformation of the electron flow. A magnetic field is composed of non-uniform permanent magnets. The primary electrons are not mono-energetic and completely parallel. Calculation of electron beam deflection requires using complex mathematical methods. In this study, a device was made to apply a magnetic field to an electron beam and the path of electrons was simulated in the magnetic field using finite element method. Methods A mini-applicator equipped with two neodymium permanent magnets was designed that enables tuning the distance between magnets. This device was placed in a standard applicator of Varian 2100 CD linear accelerator. The mini-applicator was simulated in CST Studio finite element software. Deflection angle and displacement of the electron beam was calculated after passing through the magnetic field. By determining a 2 to 5cm distance between two poles, various intensities of transverse magnetic field was created. The accelerator head was turned so that the deflected electrons became vertical to the water surface. To measure the displacement of the electron beam, EBT2 GafChromic films were employed. After being exposed, the films were scanned using HP G3010 reflection scanner and their optical density was extracted using programming in MATLAB environment. Displacement of the electron beam was compared with results of simulation after applying the magnetic field. Results Simulation results of the magnetic field showed good agreement with measured values. Maximum deflection angle for a 12 MeV beam was 32.9° and minimum deflection for 15 MeV was 12.1°. Measurement with the film showed precision of simulation in predicting the amount of displacement in the electron beam. Conclusion A magnetic mini-applicator was made and simulated using finite element method. Deflection angle and displacement of electron beam were calculated. With the method used in this study, a good prediction of the path of high-energy electrons was made before they entered the body. PMID:28607652

Absolute dose calculations for Monte Carlo simulations of radiotherapy beams

NASA Astrophysics Data System (ADS)

Popescu, I. A.; Shaw, C. P.; Zavgorodni, S. F.; Beckham, W. A.

2005-07-01

Monte Carlo (MC) simulations have traditionally been used for single field relative comparisons with experimental data or commercial treatment planning systems (TPS). However, clinical treatment plans commonly involve more than one field. Since the contribution of each field must be accurately quantified, multiple field MC simulations are only possible by employing absolute dosimetry. Therefore, we have developed a rigorous calibration method that allows the incorporation of monitor units (MU) in MC simulations. This absolute dosimetry formalism can be easily implemented by any BEAMnrc/DOSXYZnrc user, and applies to any configuration of open and blocked fields, including intensity-modulated radiation therapy (IMRT) plans. Our approach involves the relationship between the dose scored in the monitor ionization chamber of a radiotherapy linear accelerator (linac), the number of initial particles incident on the target, and the field size. We found that for a 10 × 10 cm2 field of a 6 MV photon beam, 1 MU corresponds, in our model, to 8.129 × 1013 ± 1.0% electrons incident on the target and a total dose of 20.87 cGy ± 1.0% in the monitor chambers of the virtual linac. We present an extensive experimental verification of our MC results for open and intensity-modulated fields, including a dynamic 7-field IMRT plan simulated on the CT data sets of a cylindrical phantom and of a Rando anthropomorphic phantom, which were validated by measurements using ionization chambers and thermoluminescent dosimeters (TLD). Our simulation results are in excellent agreement with experiment, with percentage differences of less than 2%, in general, demonstrating the accuracy of our Monte Carlo absolute dose calculations.

One-step fabrication of nanostructure-covered microstructures using selective aluminum anodization based on non-uniform electric field

NASA Astrophysics Data System (ADS)

Park, Yong Min; Kim, Byeong Hee; Seo, Young Ho

2016-06-01

This paper presents a selective aluminum anodization technique for the fabrication of microstructures covered by nanoscale dome structures. It is possible to fabricate bulging microstructures, utilizing the different growth rates of anodic aluminum oxide in non-uniform electric fields, because the growth rate of anodic aluminum oxide depends on the intensity of electric field, or current density. After anodizing under a non-uniform electric field, bulging microstructures covered by nanostructures were fabricated by removing the residual aluminum layer. The non-uniform electric field induced by insulative micropatterns was estimated by computational simulations and verified experimentally. Utilizing computational simulations, the intensity profile of the electric field was calculated according to the ratio of height and width of the insulative micropatterns. To compare computational simulation results and experimental results, insulative micropatterns were fabricated using SU-8 photoresist. The results verified that the shape of the bottom topology of anodic alumina was strongly dependent on the intensity profile of the applied electric field, or current density. The one-step fabrication of nanostructure-covered microstructures can be applied to various fields, such as nano-biochip and nano-optics, owing to its simplicity and cost effectiveness.

The combustion of different air distribution of foursquare tangential circle boiler by numerical simulation

NASA Astrophysics Data System (ADS)

Guo, Yue; Du, Lei; Jiang, Long; Li, Qing; Zhao, Zhenning

2017-01-01

In this paper, the combustion and NOx emission characteristics of a 300 MW tangential boiler are simulated, we obtain the flue gas velocity field in the hearth, component concentration distribution of temperature field and combustion products, and the speed, temperature, concentration of oxygen and NOx emissions compared with the test results in the waisting air distribution conditions, found the simulation values coincide well with the test value, to verify the rationality of the model. At the same time, the flow field in the furnace, the combustion and the influence of NOx emission characteristics are simulated by different conditions, including compared with primary zone secondary waisting air distribution, uniform air distribution and pagodas go down air distribution, the results show that, waisting air distribution is useful to reduce NOx emissions.

Numerical simulation of plasma processes driven by transverse ion heating

NASA Technical Reports Server (NTRS)

Singh, Nagendra; Chan, C. B.

1993-01-01

The plasma processes driven by transverse ion heating in a diverging flux tube are investigated with numerical simulation. The heating is found to drive a host of plasma processes, in addition to the well-known phenomenon of ion conics. The downward electric field near the reverse shock generates a doublestreaming situation consisting of two upflowing ion populations with different average flow velocities. The electric field in the reverse shock region is modulated by the ion-ion instability driven by the multistreaming ions. The oscillating fields in this region have the possibility of heating electrons. These results from the simulations are compared with results from a previous study based on a hydrodynamical model. Effects of spatial resolutions provided by simulations on the evolution of the plasma are discussed.

Initial Simulations of RF Waves in Hot Plasmas Using the FullWave Code

NASA Astrophysics Data System (ADS)

Zhao, Liangji; Svidzinski, Vladimir; Spencer, Andrew; Kim, Jin-Soo

2017-10-01

FullWave is a simulation tool that models RF fields in hot inhomogeneous magnetized plasmas. The wave equations with linearized hot plasma dielectric response are solved in configuration space on adaptive cloud of computational points. The nonlocal hot plasma dielectric response is formulated by calculating the plasma conductivity kernel based on the solution of the linearized Vlasov equation in inhomogeneous magnetic field. In an rf field, the hot plasma dielectric response is limited to the distance of a few particles' Larmor radii, near the magnetic field line passing through the test point. The localization of the hot plasma dielectric response results in a sparse matrix of the problem thus significantly reduces the size of the problem and makes the simulations faster. We will present the initial results of modeling of rf waves using the Fullwave code, including calculation of nonlocal conductivity kernel in 2D Tokamak geometry; the interpolation of conductivity kernel from test points to adaptive cloud of computational points; and the results of self-consistent simulations of 2D rf fields using calculated hot plasma conductivity kernel in a tokamak plasma with reduced parameters. Work supported by the US DOE ``SBIR program.

Effect of neutral gas heating in argon radio frequency inductively coupled plasma

NASA Astrophysics Data System (ADS)

Chin, O. H.; Jayapalan, K. K.; Wong, C. S.

2014-08-01

Heating of neutral gas in inductively coupled plasma (ICP) is known to result in neutral gas depletion. In this work, this effect is considered in the simulation of the magnetic field distribution of a 13.56 MHz planar coil ICP. Measured electron temperatures and densities at argon pressures of 0.03, 0.07 and 0.2 mbar were used in the simulation whilst neutral gas temperatures were heuristically fitted. The simulated results showed reasonable agreement with the measured magnetic field profile.

Visco-Resistive MHD Modeling Benchmark of Forced Magnetic Reconnection

NASA Astrophysics Data System (ADS)

Beidler, M. T.; Hegna, C. C.; Sovinec, C. R.; Callen, J. D.; Ferraro, N. M.

2016-10-01

The presence of externally-applied 3D magnetic fields can affect important phenomena in tokamaks, including mode locking, disruptions, and edge localized modes. External fields penetrate into the plasma and can lead to forced magnetic reconnection (FMR), and hence magnetic islands, on resonant surfaces if the local plasma rotation relative to the external field is slow. Preliminary visco-resistive MHD simulations of FMR in a slab geometry are consistent with theory. Specifically, linear simulations exhibit proper scaling of the penetrated field with resistivity, viscosity, and flow, and nonlinear simulations exhibit a bifurcation from a flow-screened to a field-penetrated, magnetic island state as the external field is increased, due to the 3D electromagnetic force. These results will be compared to simulations of FMR in a circular cross-section, cylindrical geometry by way of a benchmark between the NIMROD and M3D-C1 extended-MHD codes. Because neither this geometry nor the MHD model has the physics of poloidal flow damping, the theory of will be expanded to include poloidal flow effects. The resulting theory will be tested with linear and nonlinear simulations that vary the resistivity, viscosity, flow, and external field. Supported by OFES DoE Grants DE-FG02-92ER54139, DE-FG02-86ER53218, DE-AC02-09CH11466, and the SciDAC Center for Extended MHD Modeling.

MODELING THE SUN’S SMALL-SCALE GLOBAL PHOTOSPHERIC MAGNETIC FIELD

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

Meyer, K. A.; Mackay, D. H., E-mail: k.meyer@abertay.ac.uk

We present a new model for the Sun’s global photospheric magnetic field during a deep minimum of activity, in which no active regions emerge. The emergence and subsequent evolution of small-scale magnetic features across the full solar surface is simulated, subject to the influence of a global supergranular flow pattern. Visually, the resulting simulated magnetograms reproduce the typical structure and scale observed in quiet Sun magnetograms. Quantitatively, the simulation quickly reaches a steady state, resulting in a mean field and flux distribution that are in good agreement with those determined from observations. A potential coronal magnetic field is extrapolated frommore » the simulated full Sun magnetograms to consider the implications of such a quiet photospheric magnetic field on the corona and inner heliosphere. The bulk of the coronal magnetic field closes very low down, in short connections between small-scale features in the simulated magnetic network. Just 0.1% of the photospheric magnetic flux is found to be open at 2.5 R {sub ⊙}, around 10–100 times less than that determined for typical Helioseismic and Magnetic Imager synoptic map observations. If such conditions were to exist on the Sun, this would lead to a significantly weaker interplanetary magnetic field than is currently observed, and hence a much higher cosmic ray flux at Earth.« less

Particle-in-cell simulations of collisionless magnetic reconnection with a non-uniform guide field

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

Wilson, F., E-mail: fw237@st-andrews.ac.uk; Neukirch, T., E-mail: tn3@st-andrews.ac.uk; Harrison, M. G.

Results are presented of a first study of collisionless magnetic reconnection starting from a recently found exact nonlinear force-free Vlasov–Maxwell equilibrium. The initial state has a Harris sheet magnetic field profile in one direction and a non-uniform guide field in a second direction, resulting in a spatially constant magnetic field strength as well as a constant initial plasma density and plasma pressure. It is found that the reconnection process initially resembles guide field reconnection, but that a gradual transition to anti-parallel reconnection happens as the system evolves. The time evolution of a number of plasma parameters is investigated, and themore » results are compared with simulations starting from a Harris sheet equilibrium and a Harris sheet plus constant guide field equilibrium.« less

Coupled circuit numerical analysis of eddy currents in an open MRI system.

PubMed

Akram, Md Shahadat Hossain; Terada, Yasuhiko; Keiichiro, Ishi; Kose, Katsumi

2014-08-01

We performed a new coupled circuit numerical simulation of eddy currents in an open compact magnetic resonance imaging (MRI) system. Following the coupled circuit approach, the conducting structures were divided into subdomains along the length (or width) and the thickness, and by implementing coupled circuit concepts we have simulated transient responses of eddy currents for subdomains in different locations. We implemented the Eigen matrix technique to solve the network of coupled differential equations to speed up our simulation program. On the other hand, to compute the coupling relations between the biplanar gradient coil and any other conducting structure, we implemented the solid angle form of Ampere's law. We have also calculated the solid angle for three dimensions to compute inductive couplings in any subdomain of the conducting structures. Details of the temporal and spatial distribution of the eddy currents were then implemented in the secondary magnetic field calculation by the Biot-Savart law. In a desktop computer (Programming platform: Wolfram Mathematica 8.0®, Processor: Intel(R) Core(TM)2 Duo E7500 @ 2.93GHz; OS: Windows 7 Professional; Memory (RAM): 4.00GB), it took less than 3min to simulate the entire calculation of eddy currents and fields, and approximately 6min for X-gradient coil. The results are given in the time-space domain for both the direct and the cross-terms of the eddy current magnetic fields generated by the Z-gradient coil. We have also conducted free induction decay (FID) experiments of eddy fields using a nuclear magnetic resonance (NMR) probe to verify our simulation results. The simulation results were found to be in good agreement with the experimental results. In this study we have also conducted simulations for transient and spatial responses of secondary magnetic field induced by X-gradient coil. Our approach is fast and has much less computational complexity than the conventional electromagnetic numerical simulation methods. Copyright © 2014 Elsevier Inc. All rights reserved.

Numerical simulations of water flow and tracer transport in soils at the USDA-ARS Beltsville OPE3 field site

USDA-ARS?s Scientific Manuscript database

The objective of this study was to develop a realistic model to simulate the complex processes of flow and tracer transport in USDA-ARS OPE3 field site and to compare simulation results with the detailed monitoring observations. The site has been studied for over 10 years with the extensive availabl...

ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins

PubMed Central

2015-01-01

We present the ff14ipq force field, implementing the previously published IPolQ charge set for simulations of complete proteins. Minor modifications to the charge derivation scheme and van der Waals interactions between polar atoms are introduced. Torsion parameters are developed through a generational learning approach, based on gas-phase MP2/cc-pVTZ single-point energies computed of structures optimized by the force field itself rather than the quantum benchmark. In this manner, we sacrifice information about the true quantum minima in order to ensure that the force field maintains optimal agreement with the MP2/cc-pVTZ benchmark for the ensembles it will actually produce in simulations. A means of making the gas-phase torsion parameters compatible with solution-phase IPolQ charges is presented. The ff14ipq model is an alternative to ff99SB and other Amber force fields for protein simulations in programs that accommodate pair-specific Lennard–Jones combining rules. The force field gives strong performance on α-helical and β-sheet oligopeptides as well as globular proteins over microsecond time scale simulations, although it has not yet been tested in conjunction with lipid and nucleic acid models. We show how our choices in parameter development influence the resulting force field and how other choices that may have appeared reasonable would actually have led to poorer results. The tools we developed may also aid in the development of future fixed-charge and even polarizable biomolecular force fields. PMID:25328495

A multiple-fan active control wind tunnel for outdoor wind speed and direction simulation

NASA Astrophysics Data System (ADS)

Wang, Jia-Ying; Meng, Qing-Hao; Luo, Bing; Zeng, Ming

2018-03-01

This article presents a new type of active controlled multiple-fan wind tunnel. The wind tunnel consists of swivel plates and arrays of direct current fans, and the rotation speed of each fan and the shaft angle of each swivel plate can be controlled independently for simulating different kinds of outdoor wind fields. To measure the similarity between the simulated wind field and the outdoor wind field, wind speed and direction time series of two kinds of wind fields are recorded by nine two-dimensional ultrasonic anemometers, and then statistical properties of the wind signals in different time scales are analyzed based on the empirical mode decomposition. In addition, the complexity of wind speed and direction time series is also investigated using multiscale entropy and multivariate multiscale entropy. Results suggest that the simulated wind field in the multiple-fan wind tunnel has a high degree of similarity with the outdoor wind field.

Simulation study on combination of GRACE monthly gravity field solutions

NASA Astrophysics Data System (ADS)

Jean, Yoomin; Meyer, Ulrich; Jäggi, Adrian

2016-04-01

The GRACE monthly gravity fields from different processing centers are combined in the frame of the project EGSIEM. This combination is done on solution level first to define weights which will be used for a combination on normal equation level. The applied weights are based on the deviation of the individual gravity fields from the arithmetic mean of all involved gravity fields. This kind of weighting scheme relies on the assumption that the true gravity field is close to the arithmetic mean of the involved individual gravity fields. However, the arithmetic mean can be affected by systematic errors in individual gravity fields, which consequently results in inappropriate weights. For the future operational scientific combination service of GRACE monthly gravity fields, it is necessary to examine the validity of the weighting scheme also in possible extreme cases. To investigate this, we make a simulation study on the combination of gravity fields. Firstly, we show how a deviated gravity field can affect the combined solution in terms of signal and noise in the spatial domain. We also show the impact of systematic errors in individual gravity fields on the resulting combined solution. Then, we investigate whether the weighting scheme still works in the presence of outliers. The result of this simulation study will be useful to understand and validate the weighting scheme applied to the combination of the monthly gravity fields.

A simple, inexpensive, and field-relevant microcosm tidal simulator for use in marsh macrophyte studies1

PubMed Central

MacTavish, Rachel M.; Cohen, Risa A.

2014-01-01

• Premise of the study: A microcosm unit with tidal simulation was developed to address the challenge of maintaining ecologically relevant tidal regimes while performing controlled greenhouse experiments on smooth cordgrass, Spartina alterniflora. • Methods and Results: We designed a simple, inexpensive, easily replicated microcosm unit with tidal simulation and tested whether S. alterniflora growth in microcosms with tidal simulation was similar to that of tidally influenced plants in the field on Sapelo Island, Georgia. After three months of exposure to either natural or simulated tidal treatment, plants in microcosms receiving tidal simulation had similar stem density, height, and above- and belowground biomass to plants in field plots. • Conclusions: The tidal simulator developed may provide an inexpensive, effective method for conducting studies on S. alterniflora and other tidally influenced plants in controlled settings to be used not only to complement field studies, but also in locations without coastal access. PMID:25383265

Application of lab derived kinetic biodegradation parameters at the field scale

NASA Astrophysics Data System (ADS)

Schirmer, M.; Barker, J. F.; Butler, B. J.; Frind, E. O.

2003-04-01

Estimating the intrinsic remediation potential of an aquifer typically requires the accurate assessment of the biodegradation kinetics, the level of available electron acceptors and the flow field. Zero- and first-order degradation rates derived at the laboratory scale generally overpredict the rate of biodegradation when applied to the field scale, because limited electron acceptor availability and microbial growth are typically not considered. On the other hand, field estimated zero- and first-order rates are often not suitable to forecast plume development because they may be an oversimplification of the processes at the field scale and ignore several key processes, phenomena and characteristics of the aquifer. This study uses the numerical model BIO3D to link the laboratory and field scale by applying laboratory derived Monod kinetic degradation parameters to simulate a dissolved gasoline field experiment at Canadian Forces Base (CFB) Borden. All additional input parameters were derived from laboratory and field measurements or taken from the literature. The simulated results match the experimental results reasonably well without having to calibrate the model. An extensive sensitivity analysis was performed to estimate the influence of the most uncertain input parameters and to define the key controlling factors at the field scale. It is shown that the most uncertain input parameters have only a minor influence on the simulation results. Furthermore it is shown that the flow field, the amount of electron acceptor (oxygen) available and the Monod kinetic parameters have a significant influence on the simulated results. Under the field conditions modelled and the assumptions made for the simulations, it can be concluded that laboratory derived Monod kinetic parameters can adequately describe field scale degradation processes, if all controlling factors are incorporated in the field scale modelling that are not necessarily observed at the lab scale. In this way, there are no scale relationships to be found that link the laboratory and the field scale, accurately incorporating the additional processes, phenomena and characteristics, such as a) advective and dispersive transport of one or more contaminants, b) advective and dispersive transport and availability of electron acceptors, c) mass transfer limitations and d) spatial heterogeneities, at the larger scale and applying well defined lab scale parameters should accurately describe field scale processes.

Baseline performance of solar collectors for NASA Langley solar building test facility

NASA Technical Reports Server (NTRS)

Knoll, R. H.; Johnson, S. M.

1977-01-01

The solar collector field contains seven collector designs. Before operation in the field, the experimental performances (thermal efficiencies) of the seven collector designs were measured in an indoor solar simulator. The resulting data provided a baseline for later comparison with actual field test data. The simulator test results are presented for the collectors as received, and after several weeks of outdoor exposure with no coolant (dry operation). Six of the seven collector designs tested showed substantial reductions in thermal efficiency after dry operation.

Force field development with GOMC, a fast new Monte Carlo molecular simulation code

NASA Astrophysics Data System (ADS)

Mick, Jason Richard

In this work GOMC (GPU Optimized Monte Carlo) a new fast, flexible, and free molecular Monte Carlo code for the simulation atomistic chemical systems is presented. The results of a large Lennard-Jonesium simulation in the Gibbs ensemble is presented. Force fields developed using the code are also presented. To fit the models a quantitative fitting process is outlined using a scoring function and heat maps. The presented n-6 force fields include force fields for noble gases and branched alkanes. These force fields are shown to be the most accurate LJ or n-6 force fields to date for these compounds, capable of reproducing pure fluid behavior and binary mixture behavior to a high degree of accuracy.

Near- and Far-Field Characterization of Planar mm-Wave Antenna Arrays with Waveguide-to-Microstrip Transition

NASA Astrophysics Data System (ADS)

Salhi, Mohammed Adnan; Kazemipour, Alireza; Gentille, Gennaro; Spirito, Marco; Kleine-Ostmann, Thomas; Schrader, Thorsten

2016-09-01

We present the design and characterization of planar mm-wave patch antenna arrays with waveguide-to-microstrip transition using both near- and far-field methods. The arrays were designed for metrological assessment of error sources in antenna measurement. One antenna was designed for the automotive radar frequency range at 77 GHz, while another was designed for the frequency of 94 GHz, which is used, e.g., for imaging radar applications. In addition to the antennas, a simple transition from rectangular waveguide WR-10 to planar microstrip line on Rogers 3003™ substrate has been designed based on probe coupling. For determination of the far-field radiation pattern of the antennas, we compare results from two different measurement methods to simulations. Both a far-field antenna measurement system and a planar near-field scanner with near-to-far-field transformation were used to determine the antenna diagrams. The fabricated antennas achieve a good matching and a good agreement between measured and simulated antenna diagrams. The results also show that the far-field scanner achieves more accurate measurement results with regard to simulations than the near-field scanner. The far-field antenna scanning system is built for metrological assessment and antenna calibration. The antennas are the first which were designed to be tested with the measurement system.

Numerical simulation on semi-solid die-casting of magnesium matrix composite based on orthogonal experiment

NASA Astrophysics Data System (ADS)

Liu, Huihui; He, Xiongwei; Guo, Peng

2017-04-01

Three factors (pouring temperature, injection speed and mold temperature) were selected to do three levels L9 (33)orthogonal experiment, then simulate processing of semi-solid die-casting of magnesium matrix composite by Flow-3D software. The stress distribution, temperature field and defect distribution of filling process were analyzed to find the optimized processing parameter with the help of orthogonal experiment. The results showed that semi-solid has some advantages of well-proportioned stress and temperature field, less defect concentrated in the surface. The results of simulation were the same as the experimental results.

Tackling force-field bias in protein folding simulations: folding of Villin HP35 and Pin WW domains in explicit water.

PubMed

Mittal, Jeetain; Best, Robert B

2010-08-04

The ability to fold proteins on a computer has highlighted the fact that existing force fields tend to be biased toward a particular type of secondary structure. Consequently, force fields for folding simulations are often chosen according to the native structure, implying that they are not truly "transferable." Here we show that, while the AMBER ff03 potential is known to favor helical structures, a simple correction to the backbone potential (ff03( *)) results in an unbiased energy function. We take as examples the 35-residue alpha-helical Villin HP35 and 37 residue beta-sheet Pin WW domains, which had not previously been folded with the same force field. Starting from unfolded configurations, simulations of both proteins in Amber ff03( *) in explicit solvent fold to within 2.0 A RMSD of the experimental structures. This demonstrates that a simple backbone correction results in a more transferable force field, an important requirement if simulations are to be used to interpret folding mechanism. 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

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.

Plasmoid formation and evolution in a numerical simulation of a substorm

NASA Technical Reports Server (NTRS)

Slinker, S. P.; Fedder, J. A.; Lyon, J. G.

1995-01-01

Plasmoids are thought to occur as a consequence of the formation of a near-Earth neutral line during the evolution of a geomagnetic substorm. Using a 3D, global MHD simulation of the interaction of the Earth's magnetosphere with the solar wind, we initiate a substorm by a southward turning of the Interplanetary Magnetic Field (IMF) after a long period of steady northward field. A large plasmoid is formed and ejected. We show field line maps of its shape and relate its formation time to the progress of the substorm as indicated by the cross polar potential. Because of the large region of closed field in the magnetotail at the time of the substorm, this plasmoid is longer in axial dimension than is typically observed. We compare the simulation results with the type of satellite observations which have been used to argue for the existence of plasmoids or of traveling compression regions (TCRs) in the lobes or magnetosheath. The simulation predicts that plasmoid passage would result in a strong signal in the cross tail electric field.

Protein simulation using coarse-grained two-bead multipole force field with polarizable water models.

PubMed

Li, Min; Zhang, John Z H

2017-02-14

A recently developed two-bead multipole force field (TMFF) is employed in coarse-grained (CG) molecular dynamics (MD) simulation of proteins in combination with polarizable CG water models, the Martini polarizable water model, and modified big multipole water model. Significant improvement in simulated structures and dynamics of proteins is observed in terms of both the root-mean-square deviations (RMSDs) of the structures and residue root-mean-square fluctuations (RMSFs) from the native ones in the present simulation compared with the simulation result with Martini's non-polarizable water model. Our result shows that TMFF simulation using CG water models gives much stable secondary structures of proteins without the need for adding extra interaction potentials to constrain the secondary structures. Our result also shows that by increasing the MD time step from 2 fs to 6 fs, the RMSD and RMSF results are still in excellent agreement with those from all-atom simulations. The current study demonstrated clearly that the application of TMFF together with a polarizable CG water model significantly improves the accuracy and efficiency for CG simulation of proteins.

Protein simulation using coarse-grained two-bead multipole force field with polarizable water models

NASA Astrophysics Data System (ADS)

Li, Min; Zhang, John Z. H.

2017-02-01

A recently developed two-bead multipole force field (TMFF) is employed in coarse-grained (CG) molecular dynamics (MD) simulation of proteins in combination with polarizable CG water models, the Martini polarizable water model, and modified big multipole water model. Significant improvement in simulated structures and dynamics of proteins is observed in terms of both the root-mean-square deviations (RMSDs) of the structures and residue root-mean-square fluctuations (RMSFs) from the native ones in the present simulation compared with the simulation result with Martini's non-polarizable water model. Our result shows that TMFF simulation using CG water models gives much stable secondary structures of proteins without the need for adding extra interaction potentials to constrain the secondary structures. Our result also shows that by increasing the MD time step from 2 fs to 6 fs, the RMSD and RMSF results are still in excellent agreement with those from all-atom simulations. The current study demonstrated clearly that the application of TMFF together with a polarizable CG water model significantly improves the accuracy and efficiency for CG simulation of proteins.

Comparing Molecular Dynamics Force Fields in the Essential Subspace

PubMed Central

Gomez-Puertas, Paulino; Boomsma, Wouter; Lindorff-Larsen, Kresten

2015-01-01

The continued development and utility of molecular dynamics simulations requires improvements in both the physical models used (force fields) and in our ability to sample the Boltzmann distribution of these models. Recent developments in both areas have made available multi-microsecond simulations of two proteins, ubiquitin and Protein G, using a number of different force fields. Although these force fields mostly share a common mathematical form, they differ in their parameters and in the philosophy by which these were derived, and previous analyses showed varying levels of agreement with experimental NMR data. To complement the comparison to experiments, we have performed a structural analysis of and comparison between these simulations, thereby providing insight into the relationship between force-field parameterization, the resulting ensemble of conformations and the agreement with experiments. In particular, our results show that, at a coarse level, many of the motional properties are preserved across several, though not all, force fields. At a finer level of detail, however, there are distinct differences in both the structure and dynamics of the two proteins, which can, together with comparison with experimental data, help to select force fields for simulations of proteins. A noteworthy observation is that force fields that have been reparameterized and improved to provide a more accurate energetic description of the balance between helical and coil structures are difficult to distinguish from their “unbalanced” counterparts in these simulations. This observation implies that simulations of stable, folded proteins, even those reaching 10 microseconds in length, may provide relatively little information that can be used to modify torsion parameters to achieve an accurate balance between different secondary structural elements. PMID:25811178

Molecular dynamics simulations of dislocations in TlBr crystals under an electrical field

DOE PAGES

Zhou, X. W.; Foster, M. E.; Yang, P.; ...

2016-07-13

TlBr crystals have superior radiation detection properties; however, their properties degrade in the range of hours to weeks when an operating electrical field is applied. To account for this rapid degradation using the widely-accepted vacancy migration mechanism, the vacancy concentration must be orders of magnitude higher than any conventional estimates. The present work has incorporated a new analytical variable charge model in molecular dynamics (MD) simulations to examine the structural changes of materials under electrical fields. Our simulations indicate that dislocations in TlBr move under electrical fields. As a result, this discovery can lead to new understanding of TlBr agingmore » mechanisms under external fields.« less

Numerical simulations of tropical cyclones with assimilation of satellite, radar and in-situ observations: lessons learned from recent field programs and real-time experimental forecasts

NASA Astrophysics Data System (ADS)

Pu, Z.; Zhang, L.

2010-12-01

The impact of data assimilation on the predictability of tropical cyclones is examined with the cases from recent field programs and real-time hurricane forecast experiments. Mesoscale numerical simulations are performed to simulate major typhoons during the T-PARC/TCS08 field campaign with the assimilation of satellite, radar and in-situ observations. Results confirmed that data assimilation has indeed resulted in improved numerical simulations of tropical cyclones. However, positive impacts from the satellite and radar data are strongly depend on the quality of these data. Specifically, it is found that the overall impacts of assimilating AIRS retrieved atmospheric temperature and moisture profiles on numerical simulations of tropical cyclones are very sensitive to the bias corrections of the data.For instance, the dry biases of moisture profiles can cause the decay of tropical cyclones in the numerical simulations.In addition, the quality of airborne Doppler radar data has strong influence on numerical simulations of tropical cyclones in terms of their track, intensity and precipitation structures. Outcomes from assimilating radar data with various quality thresholds suggest that a trade-off between the quality and area coverage of the radar data is necessary in the practice. Some of those experiences obtained from the field case studies are applied to the near-real time experimental hurricane forecasts during the 2010 hurricane season. Results and issues raised from the case studies and real-time experiments will be discussed.

Simulations of Cold Electroweak Baryogenesis: quench from portal coupling to new singlet field

NASA Astrophysics Data System (ADS)

Mou, Zong-Gang; Saffin, Paul M.; Tranberg, Anders

2018-01-01

We compute the baryon asymmetry generated from Cold Electroweak Baryogenesis, when a dynamical Beyond-the-Standard-Model scalar singlet field triggers the spinodal transition. Using a simple potential for this additional field, we match the speed of the quench to earlier simulations with a "by-hand" mass flip. We find that for the parameter subspace most similar to a by-hand transition, the final baryon asymmetry shows a similar dependence on quench time and is of the same magnitude. For more general parameter choices the Higgs-singlet dynamics can be very complicated, resulting in an enhancement of the final baryon asymmetry. Our results validate and generalise results of simulations in the literature and open up the Cold Electroweak Baryogenesis scenario to further model building.

DKIST Adaptive Optics System: Simulation Results

NASA Astrophysics Data System (ADS)

Marino, Jose; Schmidt, Dirk

2016-05-01

The 4 m class Daniel K. Inouye Solar Telescope (DKIST), currently under construction, will be equipped with an ultra high order solar adaptive optics (AO) system. The requirements and capabilities of such a solar AO system are beyond those of any other solar AO system currently in operation. We must rely on solar AO simulations to estimate and quantify its performance.We present performance estimation results of the DKIST AO system obtained with a new solar AO simulation tool. This simulation tool is a flexible and fast end-to-end solar AO simulator which produces accurate solar AO simulations while taking advantage of current multi-core computer technology. It relies on full imaging simulations of the extended field Shack-Hartmann wavefront sensor (WFS), which directly includes important secondary effects such as field dependent distortions and varying contrast of the WFS sub-aperture images.

Simulation of the Flow Field Associated with a Rocket Thruster Having an Attached Panel

NASA Technical Reports Server (NTRS)

Davoudzadeh, Farhad; Liu, Nan-Suey

2003-01-01

Two-dimensional inviscid and viscous numerical simulations are performed to predict the flow field induced by a H2-O2 rocket thruster and to provide insight into the heat load on the articles placed in the hot gas exhaust of the thruster under a variety of operating conditions, using the National Combustion Code (NCC). The simulations have captured physical details of the flow field, such as the plume formation and expansion, formation of the shock waves and their effects on the temperature and pressure distributions on the walls of the apparatus and the flat panel. Comparison between the computed results for 2-D and adiabatic walls and the related experimental measurements for 3-D and cooled walls shows that the results of the simulations are consistent with those obtained from the related rig tests.

Simulations of multi-contrast x-ray imaging using near-field speckles

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

Zdora, Marie-Christine; Diamond Light Source, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and Department of Physics & Astronomy, University College London, London, WC1E 6BT; Thibault, Pierre

2016-01-28

X-ray dark-field and phase-contrast imaging using near-field speckles is a novel technique that overcomes limitations inherent in conventional absorption x-ray imaging, i.e. poor contrast for features with similar density. Speckle-based imaging yields a wealth of information with a simple setup tolerant to polychromatic and divergent beams, and simple data acquisition and analysis procedures. Here, we present a simulation software used to model the image formation with the speckle-based technique, and we compare simulated results on a phantom sample with experimental synchrotron data. Thorough simulation of a speckle-based imaging experiment will help for better understanding and optimising the technique itself.

Modeling, Simulation and Design of Plasmonic Interconnects for On-Chip Signal Processing

DTIC Science & Technology

2011-02-14

integration and computation can be achieved by using the photonic detection devices such as the ultrafast photodectors and nanowire field transistors... infrared to optical frequencies, and their FDTD simulation results are shown in the middle diagram. In the right most diagram, the HSPICE simulation...FDTD simulation. The results tally very well to affirm that plasmonic nanowires can be simulated using circuit simulators like HSPICE to combine the

Structure of High Latitude Currents in Magnetosphere-Ionosphere Models

NASA Astrophysics Data System (ADS)

Wiltberger, M.; Rigler, E. J.; Merkin, V.; Lyon, J. G.

2017-03-01

Using three resolutions of the Lyon-Fedder-Mobarry global magnetosphere-ionosphere model (LFM) and the Weimer 2005 empirical model we examine the structure of the high latitude field-aligned current patterns. Each resolution was run for the entire Whole Heliosphere Interval which contained two high speed solar wind streams and modest interplanetary magnetic field strengths. Average states of the field-aligned current (FAC) patterns for 8 interplanetary magnetic field clock angle directions are computed using data from these runs. Generally speaking the patterns obtained agree well with results obtained from the Weimer 2005 computing using the solar wind and IMF conditions that correspond to each bin. As the simulation resolution increases the currents become more intense and narrow. A machine learning analysis of the FAC patterns shows that the ratio of Region 1 (R1) to Region 2 (R2) currents decreases as the simulation resolution increases. This brings the simulation results into better agreement with observational predictions and the Weimer 2005 model results. The increase in R2 current strengths also results in the cross polar cap potential (CPCP) pattern being concentrated in higher latitudes. Current-voltage relationships between the R1 and CPCP are quite similar at the higher resolution indicating the simulation is converging on a common solution. We conclude that LFM simulations are capable of reproducing the statistical features of FAC patterns.

Structure of high latitude currents in global magnetospheric-ionospheric models

USGS Publications Warehouse

Wiltberger, M; Rigler, E. J.; Merkin, V; Lyon, J. G

2016-01-01

Using three resolutions of the Lyon-Fedder-Mobarry global magnetosphere-ionosphere model (LFM) and the Weimer 2005 empirical model we examine the structure of the high latitude field-aligned current patterns. Each resolution was run for the entire Whole Heliosphere Interval which contained two high speed solar wind streams and modest interplanetary magnetic field strengths. Average states of the field-aligned current (FAC) patterns for 8 interplanetary magnetic field clock angle directions are computed using data from these runs. Generally speaking the patterns obtained agree well with results obtained from the Weimer 2005 computing using the solar wind and IMF conditions that correspond to each bin. As the simulation resolution increases the currents become more intense and narrow. A machine learning analysis of the FAC patterns shows that the ratio of Region 1 (R1) to Region 2 (R2) currents decreases as the simulation resolution increases. This brings the simulation results into better agreement with observational predictions and the Weimer 2005 model results. The increase in R2 current strengths also results in the cross polar cap potential (CPCP) pattern being concentrated in higher latitudes. Current-voltage relationships between the R1 and CPCP are quite similar at the higher resolution indicating the simulation is converging on a common solution. We conclude that LFM simulations are capable of reproducing the statistical features of FAC patterns.

A novel method of multi-scale simulation of macro-scale deformation and microstructure evolution on metal forming

NASA Astrophysics Data System (ADS)

Huang, Shiquan; Yi, Youping; Li, Pengchuan

2011-05-01

In recent years, multi-scale simulation technique of metal forming is gaining significant attention for prediction of the whole deformation process and microstructure evolution of product. The advances of numerical simulation at macro-scale level on metal forming are remarkable and the commercial FEM software, such as Deform2D/3D, has found a wide application in the fields of metal forming. However, the simulation method of multi-scale has little application due to the non-linearity of microstructure evolution during forming and the difficulty of modeling at the micro-scale level. This work deals with the modeling of microstructure evolution and a new method of multi-scale simulation in forging process. The aviation material 7050 aluminum alloy has been used as example for modeling of microstructure evolution. The corresponding thermal simulated experiment has been performed on Gleeble 1500 machine. The tested specimens have been analyzed for modeling of dislocation density, nucleation and growth of recrystallization(DRX). The source program using cellular automaton (CA) method has been developed to simulate the grain nucleation and growth, in which the change of grain topology structure caused by the metal deformation was considered. The physical fields at macro-scale level such as temperature field, stress and strain fields, which can be obtained by commercial software Deform 3D, are coupled with the deformed storage energy at micro-scale level by dislocation model to realize the multi-scale simulation. This method was explained by forging process simulation of the aircraft wheel hub forging. Coupled the results of Deform 3D with CA results, the forging deformation progress and the microstructure evolution at any point of forging could be simulated. For verifying the efficiency of simulation, experiments of aircraft wheel hub forging have been done in the laboratory and the comparison of simulation and experiment result has been discussed in details.

The use of MR B+1 imaging for validation of FDTD electromagnetic simulations of human anatomies.

PubMed

Van den Berg, Cornelis A T; Bartels, Lambertus W; van den Bergen, Bob; Kroeze, Hugo; de Leeuw, Astrid A C; Van de Kamer, Jeroen B; Lagendijk, Jan J W

2006-10-07

In this study, MR B(+)(1) imaging is employed to experimentally verify the validity of FDTD simulations of electromagnetic field patterns in human anatomies. Measurements and FDTD simulations of the B(+)(1) field induced by a 3 T MR body coil in a human corpse were performed. It was found that MR B(+)(1) imaging is a sensitive method to measure the radiofrequency (RF) magnetic field inside a human anatomy with a precision of approximately 3.5%. A good correlation was found between the B(+)(1) measurements and FDTD simulations. The measured B(+)(1) pattern for a human pelvis consisted of a global, diagonal modulation pattern plus local B(+)(1) heterogeneties. It is believed that these local B(+)(1) field variations are the result of peaks in the induced electric currents, which could not be resolved by the FDTD simulations on a 5 mm(3) simulation grid. The findings from this study demonstrate that B(+)(1) imaging is a valuable experimental technique to gain more knowledge about the dielectric interaction of RF fields with the human anatomy.

Modelling and scale-up of chemical flooding: First annual report for the period October 1985-September 1986

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

Pope, G.A.; Lake, L.W.; Sepehrnoori, K.

1987-07-01

This report consists of three parts. Part A describes the development of our chemical flood simulator UTCHEM during the past year, simulation studies, and physical property modelling and experiments. Part B is a report on the optimization and vectorization of UTCHEM on our Cray supercomputer to speed it up. Part C describes our use of UTCHEM to investigate the use of tracers for interwell reservoir tests. Part A of this Annual Report consists of five sections. In the first section, we give a general description of the simulator and recent changes in it along with a test case for amore » slightly compressible fluid. In the second section, we describe the major changes which were needed to add gel and alkaline reactions and give preliminary simulation results for these processes. In the third section, comparisons with a surfactant pilot field test are given. In the fourth section, process scaleup and design simulations are given and also our recent mesh refinement results. In the fifth section, experimental results and associated physical property modelling studies are reported. Part B gives our results on the speedup of UTCHEM on a Cray supercomputer. Depending on the size of the problem, this speedup factor was at least tenfold and resulted from a combination of a faster solver, vectorization, and code optimization. Part C describes our use of UTCHEM for field tracer studies and gives the results of a comparison with field tracer data on the same field (Big Muddy) as was simulated and compared with the surfactant pilot reported in section 3 of Part A. 120 figs., 37 tabs.« less

FLASH hydrodynamic simulations of experiments to explore the generation of cosmological magnetic fields

NASA Astrophysics Data System (ADS)

Scopatz, A.; Fatenejad, M.; Flocke, N.; Gregori, G.; Koenig, M.; Lamb, D. Q.; Lee, D.; Meinecke, J.; Ravasio, A.; Tzeferacos, P.; Weide, K.; Yurchak, R.

2013-03-01

We report the results of FLASH hydrodynamic simulations of the experiments conducted by the University of Oxford High Energy Density Laboratory Astrophysics group and its collaborators at the Laboratoire pour l'Utilisation de Lasers Intenses (LULI). In these experiments, a long-pulse laser illuminates a target in a chamber filled with Argon gas, producing shock waves that generate magnetic fields via the Biermann battery mechanism. The simulations show that the result of the laser illuminating the target is a series of complex hydrodynamic phenomena.

Monte Carlo simulation of a cesium atom beam in a magnetic field

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

Chen, Jiang, E-mail: chernjiang@aliyun.com; Zhu, Hongwei; Ma, Yinguang

2015-03-07

We present Monte Carlo simulations of the deflection of a beam of {sup 133}Cs atoms in a two wire magnetic field. Our results reveal the relationship between transmission rate of the atoms and incident parameters. Incident angle and position of the beam with maximum transmission are obtained from the simulations. The effect of the deflection field on the spatial distribution (beam profile) of {sup 133}Cs is derived. The method will help with the design of magnetic deflection experiments and to extract the magnetic properties from such experiments.

Dynamic simulations of under-rib convection-driven flow-field configurations and comparison with experiment in polymer electrolyte membrane fuel cells

NASA Astrophysics Data System (ADS)

Duy, Vinh Nguyen; Lee, Jungkoo; Kim, Kyungcheol; Ahn, Jiwoong; Park, Seongho; Kim, Taeeun; Kim, Hyung-Man

2015-10-01

The under-rib convection-driven flow-field design for the uniform distribution of reacting gas and the generation of produced water generates broad scientific interest, especially among those who study the performance of polymer electrolyte membrane fuel cells (PEMFCs). In this study, we simulate the effects of an under-rib convection-driven serpentine flow-field with sub-channel and by-pass (SFFSB) and a conventional advanced serpentine flow-field (CASFF) on single cell performance, and we compare the simulation results with experimental measurements. In the under-rib convection-driven flow-field configuration with SFFSB, the pressure drop is decreased because of the greater cross-sectional area for gas flow, and the decreased pressure drop results in the reduction of the parasitic loss. The anode liquid water mass fraction increases with increasing channel height because of increased back diffusion, while the cathode liquid water mass fraction does not depend upon the sub-channels but is ascribed mainly to the electro-osmotic drag. Simulation results verify that the maximum current and the power densities of the SFFSB are increased by 18.85% and 23.74%, respectively, due to the promotion of under-rib convection. The findings in this work may enable the optimization of the design of under-rib convection-driven flow-fields for efficient PEMFCs.

A hybrid experimental-numerical technique for determining 3D velocity fields from planar 2D PIV data

NASA Astrophysics Data System (ADS)

Eden, A.; Sigurdson, M.; Mezić, I.; Meinhart, C. D.

2016-09-01

Knowledge of 3D, three component velocity fields is central to the understanding and development of effective microfluidic devices for lab-on-chip mixing applications. In this paper we present a hybrid experimental-numerical method for the generation of 3D flow information from 2D particle image velocimetry (PIV) experimental data and finite element simulations of an alternating current electrothermal (ACET) micromixer. A numerical least-squares optimization algorithm is applied to a theory-based 3D multiphysics simulation in conjunction with 2D PIV data to generate an improved estimation of the steady state velocity field. This 3D velocity field can be used to assess mixing phenomena more accurately than would be possible through simulation alone. Our technique can also be used to estimate uncertain quantities in experimental situations by fitting the gathered field data to a simulated physical model. The optimization algorithm reduced the root-mean-squared difference between the experimental and simulated velocity fields in the target region by more than a factor of 4, resulting in an average error less than 12% of the average velocity magnitude.

Magnetohydrodynamic Simulations of the Wiggle Instability in Spiral Galaxies

NASA Astrophysics Data System (ADS)

Tanaka, Minoru; Wada, Keiichi; Machida, Mami; Matsumoto, Ryoji; Miyaji, Shigeki

2005-09-01

We studied the stability of galactic spiral shocks through two dimensional global magnetohydrodynamic simulations. Recently, Wada & Koda (2003) showed, using global hydrodynamic simulations, that galactic gas flows behind a spiral shock becomes unstable against a perturbation parallel to the shock front and form spur-like density structures. They attributed the origin of this wiggle instability to the Kelvin-Helmholtz (K-H) instability triggered by the acceleration of the gas behind the shock. We carried out global simulations including galactic magnetic fields. The initial magnetic field is assumed to be either uniform or purely toroidal. We found that although the magnetic field reduces the growth rate of the K-H instability, wiggle instability develops even in galaxies with μG magnetic fields. We also present the results of local simulations to demonstrate the dependence of the growth rate of the instability with the wavelength. The interval of spurs is determined by the most unstable wavelength of the wiggle instability.

Self-consistent simulation of radio frequency multipactor on micro-grooved dielectric surface

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

Cai, Libing; Wang, Jianguo, E-mail: wanguiuc@mail.xjtu.edu.cn; Northwest Institute of Nuclear Technology, Xi'an, Shaanxi 710024

2015-02-07

The multipactor plays a key role in the surface breakdown on the feed dielectric window irradiated by high power microwave. To study the suppression of multipactor, a 2D electrostatic PIC-MCC simulation code was developed. The space charge field, including surface deposited charge and multipactor electron charge field, is obtained by solving 2D Poisson's equation in time. Therefore, the simulation is self-consistent and does not require presetting a fixed space charge field. By using this code, the self-consistent simulation of the RF multipactor on the periodic micro-grooved dielectric surface is realized. The 2D space distributions of the multipactor electrons and spacemore » charge field are presented. From the simulation results, it can be found that only half slopes have multipactor discharge when the slope angle exceeds a certain value, and the groove presents a pronounced suppression effect on the multipactor.« less

Phase field benchmark problems for dendritic growth and linear elasticity

DOE PAGES

Jokisaari, Andrea M.; Voorhees, P. W.; Guyer, Jonathan E.; ...

2018-03-26

We present the second set of benchmark problems for phase field models that are being jointly developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST) along with input from other members in the phase field community. As the integrated computational materials engineering (ICME) approach to materials design has gained traction, there is an increasing need for quantitative phase field results. New algorithms and numerical implementations increase computational capabilities, necessitating standard problems to evaluate their impact on simulated microstructure evolution as well as their computational performance. We propose one benchmark problem formore » solidifiication and dendritic growth in a single-component system, and one problem for linear elasticity via the shape evolution of an elastically constrained precipitate. We demonstrate the utility and sensitivity of the benchmark problems by comparing the results of 1) dendritic growth simulations performed with different time integrators and 2) elastically constrained precipitate simulations with different precipitate sizes, initial conditions, and elastic moduli. As a result, these numerical benchmark problems will provide a consistent basis for evaluating different algorithms, both existing and those to be developed in the future, for accuracy and computational efficiency when applied to simulate physics often incorporated in phase field models.« less

Numerical Optimization Strategy for Determining 3D Flow Fields in Microfluidics

NASA Astrophysics Data System (ADS)

Eden, Alex; Sigurdson, Marin; Mezic, Igor; Meinhart, Carl

2015-11-01

We present a hybrid experimental-numerical method for generating 3D flow fields from 2D PIV experimental data. An optimization algorithm is applied to a theory-based simulation of an alternating current electrothermal (ACET) micromixer in conjunction with 2D PIV data to generate an improved representation of 3D steady state flow conditions. These results can be used to investigate mixing phenomena. Experimental conditions were simulated using COMSOL Multiphysics to solve the temperature and velocity fields, as well as the quasi-static electric fields. The governing equations were based on a theoretical model for ac electrothermal flows. A Nelder-Mead optimization algorithm was used to achieve a better fit by minimizing the error between 2D PIV experimental velocity data and numerical simulation results at the measurement plane. By applying this hybrid method, the normalized RMS velocity error between the simulation and experimental results was reduced by more than an order of magnitude. The optimization algorithm altered 3D fluid circulation patterns considerably, providing a more accurate representation of the 3D experimental flow field. This method can be generalized to a wide variety of flow problems. This research was supported by the Institute for Collaborative Biotechnologies through grant W911NF-09-0001 from the U.S. Army Research Office.

Phase field benchmark problems for dendritic growth and linear elasticity

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

Jokisaari, Andrea M.; Voorhees, P. W.; Guyer, Jonathan E.

We present the second set of benchmark problems for phase field models that are being jointly developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST) along with input from other members in the phase field community. As the integrated computational materials engineering (ICME) approach to materials design has gained traction, there is an increasing need for quantitative phase field results. New algorithms and numerical implementations increase computational capabilities, necessitating standard problems to evaluate their impact on simulated microstructure evolution as well as their computational performance. We propose one benchmark problem formore » solidifiication and dendritic growth in a single-component system, and one problem for linear elasticity via the shape evolution of an elastically constrained precipitate. We demonstrate the utility and sensitivity of the benchmark problems by comparing the results of 1) dendritic growth simulations performed with different time integrators and 2) elastically constrained precipitate simulations with different precipitate sizes, initial conditions, and elastic moduli. As a result, these numerical benchmark problems will provide a consistent basis for evaluating different algorithms, both existing and those to be developed in the future, for accuracy and computational efficiency when applied to simulate physics often incorporated in phase field models.« less

Numerical simulation of the compressible Orszag-Tang vortex. Interim report, June 1988-February 1989

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

Dahlburg, R.B.; Picone, J.M.

Results of fully compressible, Fourier collocation, numerical simulations of the Orszag-Tang vortex system are presented. Initial conditions consist of a nonrandom, periodic field in which the magnetic and velocity fields contain X-points but differ in modal structure along one spatial direction. The velocity field is initially solenoidal, with the total initial pressure-field consisting of the superposition of the appropriate incompressible pressure distribution upon a flat pressure field corresponding to the initial, average flow Mach number of the flow. In the numerical simulations, this initial Mach number is varied from 0.2 to 0.6. These values correspond to average plasma beta valuesmore » ranging from 30.0 to 3.3, respectively. Compressible effects develop within one or two Alfven transit times, as manifested in the spectra of compressible quantities such as mass density and nonsolenoidal flow field. These effects include (1) retardation of growth of correlation between the magnetic field and the velocity field, (2) emergence of compressible small-scale structure such as massive jets, and (3) bifurcation of eddies in the compressible-flow field. Differences between the incompressible and compressible results tend to increase with increasing initial average Mach number.« less

RMP Enhanced Transport and Rotation Screening in DIII-D Simulations

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

Izzo, V; Joseph, I; Moyer, R

The application of resonant magnetic perturbations (RMP) to DIII-D plasmas at low collisionality has achieved ELM suppression, primarily due to a pedestal density reduction. The mechanism of the enhanced particle transport is investigated in 3D MHD simulations with the NIMROD code. The simulations apply realistic vacuum fields from the DIII-D I-coils, C-coils and measure intrinsic error fields to an EFIT reconstructed DIII-D equilibrium, and allow the plasma to respond to the applied fields while the fields are fixed at the boundary, which lies in the vacuum region. A non-rotating plasma amplifies the resonant components of the applied fields by factorsmore » of 2-5. The poloidal velocity forms E x B convection cells crossing the separatrix, which push particles into the vacuum region and reduce the pedestal density. Low toroidal rotation at the separatrix reduces the resonant field amplitudes, but does not strongly affect the particle pumpout. At higher separatrix rotation, the poloidal E x B velocity is reduced by half, while the enhanced particle transport is entirely eliminated. A high collisionality DIII-D equilibrium with an experimentally measured rotation profile serves as the starting point for a simulation with odd parity I-coil fields that can ultimately be compared with experimental results. All of the NIMROD results are compared with analytic error field theory.« less

Parameterization of Ca+2-protein interactions for molecular dynamics simulations.

PubMed

Project, Elad; Nachliel, Esther; Gutman, Menachem

2008-05-01

Molecular dynamics simulations of Ca+2 ions near protein were performed with three force fields: GROMOS96, OPLS-AA, and CHARMM22. The simulations reveal major, force-field dependent, inconsistencies in the interaction between the Ca+2 ions with the protein. The variations are attributed to the nonbonded parameterizations of the Ca+2-carboxylates interactions. The simulations results were compared to experimental data, using the Ca+2-HCOO- equilibrium as a model. The OPLS-AA force field grossly overestimates the binding affinity of the Ca+2 ions to the carboxylate whereas the GROMOS96 and CHARMM22 force fields underestimate the stability of the complex. Optimization of the Lennard-Jones parameters for the Ca+2-carboxylate interactions were carried out, yielding new parameters which reproduce experimental data. Copyright 2007 Wiley Periodicals, Inc.

Multiscale Analysis of Rapidly Rotating Dynamo Simulations

NASA Astrophysics Data System (ADS)

Orvedahl, Ryan; Calkins, Michael; Featherstone, Nicholas

2017-11-01

The magnetic field of the planets and stars are generated by dynamo action in their electrically conducting fluid interiors. Numerical models of this process solve the fundamental equations of magnetohydrodynamics driven by convection in a rotating spherical shell. Rotation plays an important role in modifying the resulting convective flows and the self-generated magnetic field. We present results of simulating rapidly rotating systems that are unstable to dynamo action. We use the pseudo-spectral code Rayleigh to generate a suite of direct numerical simulations. Each simulation uses the Boussinesq approximation and is characterized by an Ekman number (Ek = ν / ΩL2) of 10-5. We vary the degree of convective forcing to obtain a range of convective Rossby numbers. The resulting flows and magnetic structures are analyzed using a Reynolds decomposition. We determine the relative importance of each term in the scale-separated governing equations and estimate the relevant spatial scales responsible for generating the mean magnetic field.

Gyrokinetic continuum simulation of turbulence in a straight open-field-line plasma

DOE PAGES

Shi, E. L.; Hammett, G. W.; Stoltzfus-Dueck, T.; ...

2017-05-29

Here, five-dimensional gyrokinetic continuum simulations of electrostatic plasma turbulence in a straight, open-field-line geometry have been performed using a full- discontinuous-Galerkin approach implemented in the Gkeyll code. While various simplifications have been used for now, such as long-wavelength approximations in the gyrokinetic Poisson equation and the Hamiltonian, these simulations include the basic elements of a fusion-device scrape-off layer: localised sources to model plasma outflow from the core, cross-field turbulent transport, parallel flow along magnetic field lines, and parallel losses at the limiter or divertor with sheath-model boundary conditions. The set of sheath-model boundary conditions used in the model allows currentsmore » to flow through the walls. In addition to details of the numerical approach, results from numerical simulations of turbulence in the Large Plasma Device, a linear device featuring straight magnetic field lines, are presented.« less

Occupational exposure of personnel operating military radio equipment: measurements and simulation.

PubMed

Paljanos, Annamaria; Miclaus, Simona; Munteanu, Calin

2015-09-01

Technical literature provides numerous studies concerning radiofrequency exposure measurements for various radio communication devices, but there are few studies related to exposure of personnel operating military radio equipment. In order to evaluate exposure and identify cases when safety requirements are not entirely met, both measurements and simulations are needed for accurate results. Moreover, given the technical characteristics of the radio devices used in the military, personnel mainly operate in the near-field region so both measurements and simulation becomes more complex. Measurements were made in situ using a broadband personal exposimeter equipped with two isotropic probes for both electric and magnetic components of the field. The experiment was designed for three different operating frequencies of the same radio equipment, while simulations were made in FEKO software using hybrid numerical methods to solve complex electromagnetic field problems. The paper aims to discuss the comparative results of the measurements and simulation, as well as comparing them to reference levels specified in military or civilian radiofrequency exposure standards.

Background and imaging simulations for the hard X-ray camera of the MIRAX mission

NASA Astrophysics Data System (ADS)

Castro, M.; Braga, J.; Penacchioni, A.; D'Amico, F.; Sacahui, R.

2016-07-01

We report the results of detailed Monte Carlo simulations of the performance expected both at balloon altitudes and at the probable satellite orbit of a hard X-ray coded-aperture camera being developed for the Monitor e Imageador de RAios X (MIRAX) mission. Based on a thorough mass model of the instrument and detailed specifications of the spectra and angular dependence of the various relevant radiation fields at both the stratospheric and orbital environments, we have used the well-known package GEANT4 to simulate the instrumental background of the camera. We also show simulated images of source fields to be observed and calculated the detailed sensitivity of the instrument in both situations. The results reported here are especially important to researchers in this field considering that we provide important information, not easily found in the literature, on how to prepare input files and calculate crucial instrumental parameters to perform GEANT4 simulations for high-energy astrophysics space experiments.

Numerical Investigation of Near-Field Plasma Flows in Magnetic Nozzles

NASA Technical Reports Server (NTRS)

Sankaran, Kamesh; Polzin, Kurt A.

2009-01-01

The development and application of a multidimensional numerical simulation code for investigating near-field plasma processes in magnetic nozzles are presented. The code calculates the time-dependent evolution of all three spatial components of both the magnetic field and velocity in a plasma flow, and includes physical models of relevant transport phenomena. It has been applied to an investigation of the behavior of plasma flows found in high-power thrusters, employing a realistic magnetic nozzle configuration. Simulation of a channel-flow case where the flow was super-Alfvenic has demonstrated that such a flow produces adequate back-emf to significantly alter the shape of the total magnetic field, preventing the flow from curving back to the magnetic field coil in the near-field region. Results from this simulation can be insightful in predicting far-field behavior and can be used as a set of self-consistent boundary conditions for far-field simulations. Future investigations will focus on cases where the inlet flow is sub-Alfvenic and where the flow is allowed to freely expand in the radial direction once it is downstream of the coil.

Improved side-chain torsion potentials for the Amber ff99SB protein force field

PubMed Central

Lindorff-Larsen, Kresten; Piana, Stefano; Palmo, Kim; Maragakis, Paul; Klepeis, John L; Dror, Ron O; Shaw, David E

2010-01-01

Recent advances in hardware and software have enabled increasingly long molecular dynamics (MD) simulations of biomolecules, exposing certain limitations in the accuracy of the force fields used for such simulations and spurring efforts to refine these force fields. Recent modifications to the Amber and CHARMM protein force fields, for example, have improved the backbone torsion potentials, remedying deficiencies in earlier versions. Here, we further advance simulation accuracy by improving the amino acid side-chain torsion potentials of the Amber ff99SB force field. First, we used simulations of model alpha-helical systems to identify the four residue types whose rotamer distribution differed the most from expectations based on Protein Data Bank statistics. Second, we optimized the side-chain torsion potentials of these residues to match new, high-level quantum-mechanical calculations. Finally, we used microsecond-timescale MD simulations in explicit solvent to validate the resulting force field against a large set of experimental NMR measurements that directly probe side-chain conformations. The new force field, which we have termed Amber ff99SB-ILDN, exhibits considerably better agreement with the NMR data. Proteins 2010. © 2010 Wiley-Liss, Inc. PMID:20408171

Predictive simulation of guide-wave structural health monitoring

NASA Astrophysics Data System (ADS)

Giurgiutiu, Victor

2017-04-01

This paper presents an overview of recent developments on predictive simulation of guided wave structural health monitoring (SHM) with piezoelectric wafer active sensor (PWAS) transducers. The predictive simulation methodology is based on the hybrid global local (HGL) concept which allows fast analytical simulation in the undamaged global field and finite element method (FEM) simulation in the local field around and including the damage. The paper reviews the main results obtained in this area by researchers of the Laboratory for Active Materials and Smart Structures (LAMSS) at the University of South Carolina, USA. After thematic introduction and research motivation, the paper covers four main topics: (i) presentation of the HGL analysis; (ii) analytical simulation in 1D and 2D; (iii) scatter field generation; (iv) HGL examples. The paper ends with summary, discussion, and suggestions for future work.

A divergence-cleaning scheme for cosmological SPMHD simulations

NASA Astrophysics Data System (ADS)

Stasyszyn, F. A.; Dolag, K.; Beck, A. M.

2013-01-01

In magnetohydrodynamics (MHD), the magnetic field is evolved by the induction equation and coupled to the gas dynamics by the Lorentz force. We perform numerical smoothed particle magnetohydrodynamics (SPMHD) simulations and study the influence of a numerical magnetic divergence. For instabilities arising from {nabla }\\cdot {boldsymbol B} related errors, we find the hyperbolic/parabolic cleaning scheme suggested by Dedner et al. to give good results and prevent numerical artefacts from growing. Additionally, we demonstrate that certain current SPMHD implementations of magnetic field regularizations give rise to unphysical instabilities in long-time simulations. We also find this effect when employing Euler potentials (divergenceless by definition), which are not able to follow the winding-up process of magnetic field lines properly. Furthermore, we present cosmological simulations of galaxy cluster formation at extremely high resolution including the evolution of magnetic fields. We show synthetic Faraday rotation maps and derive structure functions to compare them with observations. Comparing all the simulations with and without divergence cleaning, we are able to confirm the results of previous simulations performed with the standard implementation of MHD in SPMHD at normal resolution. However, at extremely high resolution, a cleaning scheme is needed to prevent the growth of numerical {nabla }\\cdot {boldsymbol B} errors at small scales.

Analysis of Developing Gas/liquid Two-Phase Flows

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

Elena A. Tselishcheva; Michael Z. Podowski; Steven P. Antal

The goal of this work is to develop a mechanistically based CFD model that can be used to simulate process equipment operating in the churn-turbulent regime. The simulations were performed using a state-of-the-art computational multiphase fluid dynamics code, NPHASE–CMFD [Antal et al,2000]. A complete four-field model, including the continuous liquid field and three dispersed gas fields representing bubbles of different sizes, was first carefully tested for numerical convergence and accuracy, and then used to reproduce the experimental results from the TOPFLOW test facility at Forschungszentrum Dresden-Rossendorf e.V. Institute of Safety Research [Prasser et al,2007]. Good progress has been made inmore » simulating the churn-turbulent flows and comparison the NPHASE-CMFD simulations with TOPFLOW experimental data. The main objective of the paper is to demonstrate capability to predict the evolution of adiabatic churn-turbulent gas/liquid flows. The proposed modelling concept uses transport equations for the continuous liquid field and for dispersed bubble fields [Tselishcheva et al, 2009]. Along with closure laws based on interaction between bubbles and continuous liquid, the effect of height on air density has been included in the model. The figure below presents the developing flow results of the study, namely total void fraction at different axial locations along the TOPFLOW facility test section. The complete model description, as well as results of simulations and validation will be presented in the full paper.« less

Simulation of electrical and thermal fields in a multimode microwave oven using software written in C++

NASA Astrophysics Data System (ADS)

Abrudean, C.

2017-05-01

Due to multiple reflexions on walls, the electromagnetic field in a multimode microwave oven is difficult to estimate analytically. This paper presents a C++ program that calculates the electromagnetic field in a resonating cavity with an absorbing payload, uses the result to calculate heating in the payload taking its properties into account and then repeats. This results in a simulation of microwave heating, including phenomena like thermal runaway. The program is multithreaded to make use of today’s common multiprocessor/multicore computers.

Electric-Field Sensing with a Scanning Fiber-Coupled Quantum Dot

NASA Astrophysics Data System (ADS)

Cadeddu, D.; Munsch, M.; Rossi, N.; Gérard, J.-M.; Claudon, J.; Warburton, R. J.; Poggio, M.

2017-09-01

We demonstrate the application of a fiber-coupled quantum dot (QD) in a tip as a scanning probe for electric-field imaging. We map the out-of-plane component of the electric field induced by a pair of electrodes by the measurement of the quantum-confined Stark effect induced on a QD spectral line. Our results are in agreement with finite-element simulations of the experiment. Furthermore, we present results from analytic calculations and simulations which are relevant to any electric-field sensor embedded in a dielectric tip. In particular, we highlight the impact of the tip geometry on both the resolution and sensitivity.

Evaluation of WRF Model Against Satellite and Field Measurements During ARM March 2000 IOP

NASA Astrophysics Data System (ADS)

Wu, J.; Zhang, M.

2003-12-01

Meso-scale WRF model is employed to simulate the organization of clouds related with the cyclogenesis occurred during March 1-4, 2000 over ARM SGP CART site. Qualitative comparisons of simulated clouds with GOES8 satellite images show that the WRF model can capture the main features of clouds related with the cyclogenesis. The simulated precipitation patterns also match the Radar reflectivity images well. Further evaluation of the simulated features on GCM grid-scale is conducted against ARM field measurements. The evaluation shows that the evolutions of the simulated state fields such as temperature and moisture, the simulated wind fields and the derived large-scale temperature and moisture tendencies closely follow the observed patterns. These results encourages us to use meso-scale WRF model as a tool to verify the performance of GCMs in simulating cloud feedback processes related with the frontal clouds such that we can test and validate the current cloud parameterizations in climate models, and make possible improvements to different components of current cloud parameterizations in GCMs.

Field-scale simulation of chemical flooding

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

Saad, N.

1989-01-01

A three-dimensional compositional chemical flooding simulator (UTCHEM) has been improved. The new mathematical formulation, boundary conditions, and a description of the physicochemical models of the simulator are presented. This improved simulator has been used for the study of the low tension pilot project at the Big Muddy field near Casper, Wyoming. Both the tracer injection conducted prior to the injection of the chemical slug, and the chemical flooding stages of the pilot project, have been analyzed. Not only the oil recovery but also the tracers, polymer, alcohol and chloride histories have been successfully matched with field results. Simulation results indicatemore » that, for this fresh water reservoir, the salinity gradient during the preflush and the resulting calcium pickup by the surfactant slug played a major role in the success of the project. In addition, analysis of the effects of the crossflow on the performance of the pilot project indicates that, for the well spacing of the pilot, crossflow does not play as important a role as it might for a large-scale project. To improve the numerical efficiency of the simulator, a third order convective differencing scheme has been applied to the simulator. This method can be used with non-uniform mesh, and therefore is suited for simulation studies of large-scale multiwell heterogeneous reservoirs. Comparison of the results with one and two dimensional analytical solutions shows that this method is effective in eliminating numerical dispersion using relatively large grid blocks. Results of one, two and three-dimensional miscible water/tracer flow, water flooding, polymer flooding, and micellar-polymer flooding test problems, and results of grid orientation studies, are presented.« less

Simulating the interplay between plasma transport, electric field, and magnetic field in the near-earth nightside magnetosphere

NASA Astrophysics Data System (ADS)

Gkioulidou, Malamati

The convection electric field resulting from the coupling of the Earth's magnetosphere with the solar wind and interplanetary magnetic field (IMF) drives plasma in the tail plasma sheet earthward. This transport and the resulting energy storage in the near Earth plasma sheet are important for setting up the conditions that lead to major space weather disturbances, such as storms and substorms. Penetration of plasma sheet particles into the near-Earth magnetosphere in response to enhanced convection is crucial to the development of the Region 2 field-aligned current system and large-scale magnetosphere-ionosphere (M-I) coupling, which results in the shielding of the convection electric field. In addition to the electric field, plasma transport is also strongly affected by the magnetic field, which is distinctly different from dipole field in the inner plasma sheet and changes with plasma pressure in maintaining force balance. The goal of this dissertation is to investigate how the plasma transport into the inner magnetosphere is affected by the interplay between plasma, electric field and magnetic field. For this purpose, we conduct simulations using the Rice Convection Model (RCM), which self-consistently calculates the electric field resulting from M-I coupling. In order to quantitatively evaluate the interplay, we improved the RCM simulations by establishing realistic plasma sheet particle sources, by incorporating it with a modified Dungey force balance magnetic field solver (RCM-Dungey runs), and by adopting more realistic electron loss rates. We found that plasma sheet particle sources strongly affect the shielding of the convection electric field, with a hotter and more tenuous plasma sheet resulting in less shielding than a colder and denser one and thus in more earthward penetration of the plasma sheet. The Harang reversal, which is closely associated with the shielding of the convection electric field and the earthward penetration of low-energy protons, is found to be located at lower latitudes and extend more dawnward for a hotter and more tenuous plasma sheet. In comparison with simulation runs under an empirical but not force balance magnetic field from the Tsyganenko 96 model, the simulation results show that transport under force-balanced magnetic field results in weaker pressure gradients and thus weaker R2 FAC in the near-earth region, weaker shielding of the penetration electric field and, as a result, more earthward penetration of plasma sheet protons and electrons with their inner edges being closer together and more azimuthally symmetric. To evaluate the effect of electron loss rate on ionospheric conductivity, a major contributing factor to M-I coupling, we run RCM-Dungey with a more realistic, MLT dependent electron loss rate established from observed wave activity. Comparing our results with those using a strong diffusion everywhere rate, we found that under the MLT dependent loss rate, the dawn-dusk asymmetry in the precipitating electron energy fluxes agrees better with statistical DMSP observations. The more realistic loss rate is much weaker than the strong diffusion limit in the inner magnetosphere. This allows high-energy electrons in the inner magnetosphere to remain much longer and produce substantial conductivity at lower latitudes. The higher conductivity at lower latitudes under the MLT dependent loss rate results in less efficient shielding in response to an enhanced convection electric field, and thus to deeper penetration of the ion plasma sheet into the inner magnetosphere than under the strong diffusion everywhere rate.

Numerical modeling of laser-driven experiments aiming to demonstrate magnetic field amplification via turbulent dynamo

DOE PAGES

Tzeferacos, Petros; Rigby, A.; Bott, A.; ...

2017-03-22

The universe is permeated by magnetic fields, with strengths ranging from a femtogauss in the voids between the filaments of galaxy clusters to several teragauss in black holes and neutron stars. The standard model behind cosmological magnetic fields is the nonlinear amplification of seed fields via turbulent dynamo to the values observed. We have conceived experiments that aim to demonstrate and study the turbulent dynamo mechanism in the laboratory. Here, we describe the design of these experiments through simulation campaigns using FLASH, a highly capable radiation magnetohydrodynamics code that we have developed, and large-scale three-dimensional simulations on the Mira supercomputermore » at the Argonne National Laboratory. The simulation results indicate that the experimental platform may be capable of reaching a turbulent plasma state and determining the dynamo amplification. As a result, we validate and compare our numerical results with a small subset of experimental data using synthetic diagnostics.« less

Effect of the presence of oil on foam performance; A field simulation study

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

Law, D.H.S.; Yang, Z.M.; Stone, T.W.

1992-05-01

This paper describes a field-scale sensitivity study of the effect of the presence of oil on foam performance in a steam-foam-drive process. The 2D field-scale simulation was based on a field pilot in the Karamay formation in Zin-Jiang, China. Numerical results showed that the detrimental effect of oil on the foam performance in field operations is significant. The success of a steam-foam process depended mainly on the ability of the foam to divert steam from the depleted zone.

LIPID11: A Modular Framework for Lipid Simulations using Amber

PubMed Central

Skjevik, Åge A.; Madej, Benjamin D.; Walker, Ross C.; eigen, Knut T

2013-01-01

Accurate simulation of complex lipid bilayers has long been a goal in condensed phase molecular dynamics (MD). Structure and function of membrane-bound proteins are highly dependent on the lipid bilayer environment and are challenging to study through experimental methods. Within Amber, there has been limited focus on lipid simulations, although some success has been seen with the use of the General Amber Force Field (GAFF). However, to date there are no dedicated Amber lipid force fields. In this paper we describe a new charge derivation strategy for lipids consistent with the Amber RESP approach, and a new atom and residue naming and type convention. In the first instance, we have combined this approach with GAFF parameters. The result is LIPID11, a flexible, modular framework for the simulation of lipids that is fully compatible with the existing Amber force fields. The charge derivation procedure, capping strategy and nomenclature for LIPID11, along with preliminary simulation results and a discussion of the planned long-term parameter development are presented here. Our findings suggest that Lipid11 is a modular framework feasible for phospholipids and a flexible starting point for the development of a comprehensive, Amber-compatible lipid force field. PMID:22916730

Three-dimensional geomechanical simulation of reservoir compaction and implications for well failures in the Belridge diatomite

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

Fredrich, J.T.; Argueello, J.G.; Thorne, B.J.

1996-11-01

This paper describes an integrated geomechanics analysis of well casing damage induced by compaction of the diatomite reservoir at the Belridge Field, California. Historical data from the five field operators were compiled and analyzed to determine correlations between production, injection, subsidence, and well failures. The results of this analysis were used to develop a three-dimensional geomechanical model of South Belridge, Section 33 to examine the diatomite reservoir and overburden response to production and injection at the interwell scale and to evaluate potential well failure mechanisms. The time-dependent reservoir pressure field was derived from a three-dimensional finite difference reservoir simulation andmore » used as input to three-dimensional non-linear finite element geomechanical simulations. The reservoir simulation included -200 wells and covered 18 years of production and injection. The geomechanical simulation contained 437,100 nodes and 374,130 elements with the overburden and reservoir discretized into 13 layers with independent material properties. The results reveal the evolution of the subsurface stress and displacement fields with production and injection and suggest strategies for reducing the occurrence of well casing damage.« less

Three-dimensional geomechanical simulation of reservoir compaction and implications for well failures in the Belridge diatomite

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

Fredrich, J.T.; Argueello, J.G.; Thorne, B.J.

1996-12-31

This paper describes an integrated geomechanics analysis of well casing damage induced by compaction of the diatomite reservoir at the Belridge Field, California. Historical data from the five field operators were compiled and analyzed to determine correlations between production, injection, subsidence, and well failures. The results of this analysis were used to develop a three-dimensional geomechanical model of South Belridge, Section 33 to examine the diatomite reservoir and overburden response to production and injection at the interwell scale and to evaluate potential well failure mechanisms. The time-dependent reservoir pressure field was derived from a three-dimensional finite difference reservoir simulation andmore » used as input to three-dimensional non-linear finite element geomechanical simulations. The reservoir simulation included approximately 200 wells and covered 18 years of production and injection. The geomechanical simulation contained 437,100 nodes and 374,130 elements with the overburden and reservoir discretized into 13 layers with independent material properties. The results reveal the evolution of the subsurface stress and displacement fields with production and injection and suggest strategies for reducing the occurrence of well casing damage.« less

Observability of ionospheric space-time structure with ISR: A simulation study

NASA Astrophysics Data System (ADS)

Swoboda, John; Semeter, Joshua; Zettergren, Matthew; Erickson, Philip J.

2017-02-01

The sources of error from electronically steerable array (ESA) incoherent scatter radar (ISR) systems are investigated both theoretically and with use of an open-source ISR simulator, developed by the authors, called Simulator for ISR (SimISR). The main sources of error incorporated in the simulator include statistical uncertainty, which arises due to nature of the measurement mechanism and the inherent space-time ambiguity from the sensor. SimISR can take a field of plasma parameters, parameterized by time and space, and create simulated ISR data at the scattered electric field (i.e., complex receiver voltage) level, subsequently processing these data to show possible reconstructions of the original parameter field. To demonstrate general utility, we show a number of simulation examples, with two cases using data from a self-consistent multifluid transport model. Results highlight the significant influence of the forward model of the ISR process and the resulting statistical uncertainty on plasma parameter measurements and the core experiment design trade-offs that must be made when planning observations. These conclusions further underscore the utility of this class of measurement simulator as a design tool for more optimal experiment design efforts using flexible ESA class ISR systems.

Experimental validation of the TOPAS Monte Carlo system for passive scattering proton therapy

PubMed Central

Testa, M.; Schümann, J.; Lu, H.-M.; Shin, J.; Faddegon, B.; Perl, J.; Paganetti, H.

2013-01-01

Purpose: TOPAS (TOol for PArticle Simulation) is a particle simulation code recently developed with the specific aim of making Monte Carlo simulations user-friendly for research and clinical physicists in the particle therapy community. The authors present a thorough and extensive experimental validation of Monte Carlo simulations performed with TOPAS in a variety of setups relevant for proton therapy applications. The set of validation measurements performed in this work represents an overall end-to-end testing strategy recommended for all clinical centers planning to rely on TOPAS for quality assurance or patient dose calculation and, more generally, for all the institutions using passive-scattering proton therapy systems. Methods: The authors systematically compared TOPAS simulations with measurements that are performed routinely within the quality assurance (QA) program in our institution as well as experiments specifically designed for this validation study. First, the authors compared TOPAS simulations with measurements of depth-dose curves for spread-out Bragg peak (SOBP) fields. Second, absolute dosimetry simulations were benchmarked against measured machine output factors (OFs). Third, the authors simulated and measured 2D dose profiles and analyzed the differences in terms of field flatness and symmetry and usable field size. Fourth, the authors designed a simple experiment using a half-beam shifter to assess the effects of multiple Coulomb scattering, beam divergence, and inverse square attenuation on lateral and longitudinal dose profiles measured and simulated in a water phantom. Fifth, TOPAS’ capabilities to simulate time dependent beam delivery was benchmarked against dose rate functions (i.e., dose per unit time vs time) measured at different depths inside an SOBP field. Sixth, simulations of the charge deposited by protons fully stopping in two different types of multilayer Faraday cups (MLFCs) were compared with measurements to benchmark the nuclear interaction models used in the simulations. Results: SOBPs’ range and modulation width were reproduced, on average, with an accuracy of +1, −2 and ±3 mm, respectively. OF simulations reproduced measured data within ±3%. Simulated 2D dose-profiles show field flatness and average field radius within ±3% of measured profiles. The field symmetry resulted, on average in ±3% agreement with commissioned profiles. TOPAS accuracy in reproducing measured dose profiles downstream the half beam shifter is better than 2%. Dose rate function simulation reproduced the measurements within ∼2% showing that the four-dimensional modeling of the passively modulation system was implement correctly and millimeter accuracy can be achieved in reproducing measured data. For MLFCs simulations, 2% agreement was found between TOPAS and both sets of experimental measurements. The overall results show that TOPAS simulations are within the clinical accepted tolerances for all QA measurements performed at our institution. Conclusions: Our Monte Carlo simulations reproduced accurately the experimental data acquired through all the measurements performed in this study. Thus, TOPAS can reliably be applied to quality assurance for proton therapy and also as an input for commissioning of commercial treatment planning systems. This work also provides the basis for routine clinical dose calculations in patients for all passive scattering proton therapy centers using TOPAS. PMID:24320505

Yarding cost for the Koller K300 cable yarder: results from field trials and simulations

Treesearch

Neil K. Huyler; Chris B. LeDoux

1997-01-01

This paper describes results from field studies and simulation that can be used to estimate the yarding cost for the Koller K300 cable yarder. Yarding costs can be estimated for clearcuts and light and heavy thinnings in eastern hardwoods. Yarding costs can be estimated with a handheld calculator, or the data can be incorporated into stump-to-mill desktop PC and...

Particle acceleration in solar active regions being in the state of self-organized criticality.

NASA Astrophysics Data System (ADS)

Vlahos, Loukas

We review the recent observational results on flare initiation and particle acceleration in solar active regions. Elaborating a statistical approach to describe the spatiotemporally intermittent electric field structures formed inside a flaring solar active region, we investigate the efficiency of such structures in accelerating charged particles (electrons and protons). The large-scale magnetic configuration in the solar atmosphere responds to the strong turbulent flows that convey perturbations across the active region by initiating avalanche-type processes. The resulting unstable structures correspond to small-scale dissipation regions hosting strong electric fields. Previous research on particle acceleration in strongly turbulent plasmas provides a general framework for addressing such a problem. This framework combines various electromagnetic field configurations obtained by magnetohydrodynamical (MHD) or cellular automata (CA) simulations, or by employing a statistical description of the field’s strength and configuration with test particle simulations. We work on data-driven 3D magnetic field extrapolations, based on a self-organized criticality models (SOC). A relativistic test-particle simulation traces each particle’s guiding center within these configurations. Using the simulated particle-energy distributions we test our results against observations, in the framework of the collisional thick target model (CTTM) of solar hard X-ray (HXR) emission and compare our results with the current observations.

Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force field

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

Gao, Weimin; Niu, Haitao; Lin, Tong

2014-01-28

The behavior of Liquid N,N-dimethylformamide subjected to a wide range of externally applied electric fields (from 0.001 V/nm to 1 V/nm) has been investigated through molecular dynamics simulation. To approach the objective the AMOEBA polarizable force field was extended to include the interaction of the external electric field with atomic partial charges and the contribution to the atomic polarization. The simulation results were evaluated with quantum mechanical calculations. The results from the present force field for the liquid at normal conditions were compared with the experimental and molecular dynamics results with non-polarizable and other polarizable force fields. The uniform externalmore » electric fields of higher than 0.01 V/nm have a significant effect on the structure of the liquid, which exhibits a variation in numerous properties, including molecular polarization, local cluster structure, rotation, alignment, energetics, and bulk thermodynamic and structural properties.« less

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

de Hatten, Xavier; Cournia, Zoe; Huc, Ivan

The increasing importance of hydrogenase enzymes in the new energy research field has led us to examine the structure and dynamics of potential hydrogenase mimics, based on a ferrocene-peptide scaffold, using molecular dynamics (MD) simulations. To enable this MD study, a molecular mechanics force field for ferrocene-bearing peptides was developed and implemented in the CHARMM simulation package, thus extending the usefulness of the package into peptide-bioorganometallic chemistry. Using the automated frequency-matching method (AFMM), optimized intramolecular force-field parameters were generated through quantum chemical reference normal modes. The partial charges for ferrocene were derived by fitting point charges to quantum-chemically computed electrostaticmore » potentials. The force field was tested against experimental X-ray crystal structures of dipeptide derivatives of ferrocene-1,1'-dicarboxylic acid. The calculations reproduce accurately the molecular geometries, including the characteristic C{sub 2}-symmetrical intramolecular hydrogen-bonding pattern, that were stable over 0.1 {micro}s MD simulations. The crystal packing properties of ferrocene-1-(D)alanine-(D)proline-1'-(D)alanine-(D)proline were also accurately reproduced. The lattice parameters of this crystal were conserved during a 0.1 {micro}s MD simulation and match the experimental values almost exactly. Simulations of the peptides in dichloromethane are also in good agreement with experimental NMR and circular dichroism (CD) data in solution. The developed force field was used to perform MD simulations on novel, as yet unsynthesized peptide fragments that surround the active site of [Ni-Fe] hydrogenase. The results of this simulation lead us to propose an improved design for synthetic peptide-based hydrogenase models. The presented MD simulation results of metallocenes thereby provide a convincing validation of our proposal to use ferrocene-peptides as minimal enzyme mimics.« less

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

De Hatten, Xavier; Cournia, Zoe; Smith, Jeremy C

The increasing importance of hydrogenase enzymes in the new energy research field has led us to examine the structure and dynamics of potential hydrogenase mimics, based on a ferrocene-peptide scaffold, using molecular dynamics (MD) simulations. To enable this MD study, a molecular mechanics force field for ferrocene-bearing peptides was developed and implemented in the CHARMM simulation package, thus extending the usefulness of the package into peptide-bioorganometallic chemistry. Using the automated frequency-matching method (AFMM), optimized intramolecular force-field parameters were generated through quantum chemical reference normal modes. The partial charges for ferrocene were derived by fitting point charges to quantum-chemically computed electrostaticmore » potentials. The force field was tested against experimental X-ray crystal structures of dipeptide derivatives of ferrocene-1,1{prime}-dicarboxylic acid. The calculations reproduce accurately the molecular geometries, including the characteristic C2-symmetrical intramolecular hydrogen-bonding pattern, that were stable over 0.1{micro}s MD simulations. The crystal packing properties of ferrocene-1-(D)alanine-(D)proline{prime}-1-(D)alanine-(D)proline were also accurately reproduced. The lattice parameters of this crystal were conserved during a 0.1 s MD simulation and match the experimental values almost exactly. Simulations of the peptides in dichloromethane are also in good agreement with experimental NMR and circular dichroism (CD) data in solution. The developed force field was used to perform MD simulations on novel, as yet unsynthesized peptide fragments that surround the active site of [Ni-Fe] hydrogenase. The results of this simulation lead us to propose an improved design for synthetic peptide-based hydrogenase models. The presented MD simulation results of metallocenes thereby provide a convincing validation of our proposal to use ferrocene-peptides as minimal enzyme mimics.« less

Influence and Correction from the Human Body on the Measurement of a Power-Frequency Electric Field Sensor

PubMed Central

Xiao, Dongping; Liu, Huaitong; Zhou, Qiang; Xie, Yutong; Ma, Qichao

2016-01-01

According to the operating specifications of existing electric field measuring instruments, measuring technicians must be located far from the instruments to eliminate the influence of the human body occupancy on a spatial electric field. Nevertheless, in order to develop a portable safety protection instrument with an effective electric field warning function for working staff in a high-voltage environment, it is necessary to study the influence of an approaching human body on the measurement of an electric field and to correct the measurement results. A single-shaft electric field measuring instrument called the Type LP-2000, which was developed by our research team, is used as the research object in this study. First, we explain the principle of electric field measurement and describe the capacitance effect produced by the human body. Through a theoretical analysis, we show that the measured electric field value decreases as a human body approaches. Their relationship is linearly proportional. Then, the ratio is identified as a correction coefficient to correct for the influence of human body proximity. The conclusion drawn from the theoretical analysis is proved via simulation. The correction coefficient kb = 1.8010 is obtained on the basis of the linear fitting of simulated data. Finally, a physical experiment is performed. When no human is present, we compare the results from the Type LP-2000 measured with Narda EFA-300 and the simulated value to verify the accuracy of the Type LP-2000. For the case of an approaching human body, the correction coefficient kb* = 1.9094 is obtained by comparing the data measured with the Type LP-2000 to the simulated value. The correction coefficient obtained from the experiment (i.e., kb*) is highly consistent with that obtained from the simulation (i.e., kb). Two experimental programs are set; under these programs, the excitation voltages and distance measuring points are regulated to produce different electric field intensities. Using kb = 1.9094, the corrected measurement of electric field intensity can accurately reflect the original environmental electric field intensity, and the maximal error is less than 6% in all the data comparisons. These results verify the effectiveness of our proposed method. PMID:27294936

Influence and Correction from the Human Body on the Measurement of a Power-Frequency Electric Field Sensor.

PubMed

Xiao, Dongping; Liu, Huaitong; Zhou, Qiang; Xie, Yutong; Ma, Qichao

2016-06-10

According to the operating specifications of existing electric field measuring instruments, measuring technicians must be located far from the instruments to eliminate the influence of the human body occupancy on a spatial electric field. Nevertheless, in order to develop a portable safety protection instrument with an effective electric field warning function for working staff in a high-voltage environment, it is necessary to study the influence of an approaching human body on the measurement of an electric field and to correct the measurement results. A single-shaft electric field measuring instrument called the Type LP-2000, which was developed by our research team, is used as the research object in this study. First, we explain the principle of electric field measurement and describe the capacitance effect produced by the human body. Through a theoretical analysis, we show that the measured electric field value decreases as a human body approaches. Their relationship is linearly proportional. Then, the ratio is identified as a correction coefficient to correct for the influence of human body proximity. The conclusion drawn from the theoretical analysis is proved via simulation. The correction coefficient kb = 1.8010 is obtained on the basis of the linear fitting of simulated data. Finally, a physical experiment is performed. When no human is present, we compare the results from the Type LP-2000 measured with Narda EFA-300 and the simulated value to verify the accuracy of the Type LP-2000. For the case of an approaching human body, the correction coefficient kb* = 1.9094 is obtained by comparing the data measured with the Type LP-2000 to the simulated value. The correction coefficient obtained from the experiment (i.e., kb*) is highly consistent with that obtained from the simulation (i.e., kb). Two experimental programs are set; under these programs, the excitation voltages and distance measuring points are regulated to produce different electric field intensities. Using kb = 1.9094, the corrected measurement of electric field intensity can accurately reflect the original environmental electric field intensity, and the maximal error is less than 6% in all the data comparisons. These results verify the effectiveness of our proposed method.

Linear dark field control: simulation for implementation and testing on the UA wavefront control testbed

NASA Astrophysics Data System (ADS)

Miller, Kelsey; Guyon, Olivier

2016-07-01

This paper presents the early-stage simulation results of linear dark field control (LDFC) as a new approach to maintaining a stable dark hole within a stellar post-coronagraphic PSF. In practice, conventional speckle nulling is used to create a dark hole in the PSF, and LDFC is then employed to maintain the dark field by using information from the bright speckle field. The concept exploits the linear response of the bright speckle intensity to wavefront variations in the pupil, and therefore has many advantages over conventional speckle nulling as a method for stabilizing the dark hole. In theory, LDFC is faster, more sensitive, and more robust than using conventional speckle nulling techniques, like electric field conjugation, to maintain the dark hole. In this paper, LDFC theory, linear bright speckle characterization, and first results in simulation are presented as an initial step toward the deployment of LDFC on the UA Wavefront Control testbed in the coming year.

A theoretical study of the dissociation of the sI methane hydrate induced by an external electric field

NASA Astrophysics Data System (ADS)

Luis, D. P.; Herrera-Hernández, E. C.; Saint-Martin, H.

2015-11-01

Molecular dynamics simulations in the equilibrium isobaric—isothermal (NPT) ensemble were used to examine the strength of an external electric field required to dissociate the methane hydrate sI structure. The water molecules were modeled using the four-site TIP4P/Ice analytical potential and methane was described as a simple Lennard-Jones interaction site. A series of simulations were performed at T = 260 K with P = 80 bars and at T = 285 K with P = 400 bars with an applied electric field ranging from 1.0 V nm-1 to 5.0 V nm-1. For both (T,P) conditions, applying a field greater than 1.5 V nm-1 resulted in the orientation of the water molecules such that an ice Ih-type structure was formed, from which the methane was segregated. When the simulations were continued without the external field, the ice-like structures became disordered, resulting in two separate phases: gas methane and liquid water.

Simulated Design Strategies for SPECT Collimators to Reduce the Eddy Currents Induced by MRI Gradient Fields

NASA Astrophysics Data System (ADS)

Samoudi, Amine M.; Van Audenhaege, Karen; Vermeeren, Günter; Verhoyen, Gregory; Martens, Luc; Van Holen, Roel; Joseph, Wout

2015-10-01

Combining single photon emission computed tomography (SPECT) with magnetic resonance imaging (MRI) requires the insertion of highly conductive SPECT collimators inside the MRI scanner, resulting in an induced eddy current disturbing the combined system. We reduced the eddy currents due to the insert of a novel tungsten collimator inside transverse and longitudinal gradient coils. The collimator was produced with metal additive manufacturing, that is part of a microSPECT insert for a preclinical SPECT/MRI scanner. We characterized the induced magnetic field due to the gradient field and adapted the collimators to reduce the induced eddy currents. We modeled the x-, y-, and z-gradient coil and the different collimator designs and simulated them with FEKO, a three-dimensional method of moments / finite element methods (MoM/FEM) full-wave simulation tool. We used a time analysis approach to generate the pulsed magnetic field gradient. Simulation results show that the maximum induced field can be reduced by 50.82% in the final design bringing the maximum induced magnetic field to less than 2% of the applied gradient for all the gradient coils. The numerical model was validated with measurements and was proposed as a tool for studying the effect of a SPECT collimator within the MRI gradient coils.

Optimal spinneret layout in Von Koch curves of fractal theory based needleless electrospinning process

NASA Astrophysics Data System (ADS)

Yang, Wenxiu; Liu, Yanbo; Zhang, Ligai; Cao, Hong; Wang, Yang; Yao, Jinbo

2016-06-01

Needleless electrospinning technology is considered as a better avenue to produce nanofibrous materials at large scale, and electric field intensity and its distribution play an important role in controlling nanofiber diameter and quality of the nanofibrous web during electrospinning. In the current study, a novel needleless electrospinning method was proposed based on Von Koch curves of Fractal configuration, simulation and analysis on electric field intensity and distribution in the new electrospinning process were performed with Finite element analysis software, Comsol Multiphysics 4.4, based on linear and nonlinear Von Koch fractal curves (hereafter called fractal models). The result of simulation and analysis indicated that Second level fractal structure is the optimal linear electrospinning spinneret in terms of field intensity and uniformity. Further simulation and analysis showed that the circular type of Fractal spinneret has better field intensity and distribution compared to spiral type of Fractal spinneret in the nonlinear Fractal electrospinning technology. The electrospinning apparatus with the optimal Von Koch fractal spinneret was set up to verify the theoretical analysis results from Comsol simulation, achieving more uniform electric field distribution and lower energy cost, compared to the current needle and needleless electrospinning technologies.

Numerical modeling of laser-driven experiments aiming to demonstrate magnetic field amplification via turbulent dynamo

NASA Astrophysics Data System (ADS)

Tzeferacos, P.; Rigby, A.; Bott, A.; Bell, A. R.; Bingham, R.; Casner, A.; Cattaneo, F.; Churazov, E. M.; Emig, J.; Flocke, N.; Fiuza, F.; Forest, C. B.; Foster, J.; Graziani, C.; Katz, J.; Koenig, M.; Li, C.-K.; Meinecke, J.; Petrasso, R.; Park, H.-S.; Remington, B. A.; Ross, J. S.; Ryu, D.; Ryutov, D.; Weide, K.; White, T. G.; Reville, B.; Miniati, F.; Schekochihin, A. A.; Froula, D. H.; Gregori, G.; Lamb, D. Q.

2017-04-01

The universe is permeated by magnetic fields, with strengths ranging from a femtogauss in the voids between the filaments of galaxy clusters to several teragauss in black holes and neutron stars. The standard model behind cosmological magnetic fields is the nonlinear amplification of seed fields via turbulent dynamo to the values observed. We have conceived experiments that aim to demonstrate and study the turbulent dynamo mechanism in the laboratory. Here, we describe the design of these experiments through simulation campaigns using FLASH, a highly capable radiation magnetohydrodynamics code that we have developed, and large-scale three-dimensional simulations on the Mira supercomputer at the Argonne National Laboratory. The simulation results indicate that the experimental platform may be capable of reaching a turbulent plasma state and determining the dynamo amplification. We validate and compare our numerical results with a small subset of experimental data using synthetic diagnostics.

Comparison of two-dimensional and three-dimensional simulations of dense nonaqueous phase liquids (DNAPLs): Migration and entrapment in a nonuniform permeability field

NASA Astrophysics Data System (ADS)

Christ, John A.; Lemke, Lawrence D.; Abriola, Linda M.

2005-01-01

The influence of reduced dimensionality (two-dimensional (2-D) versus 3-D) on predictions of dense nonaqueous phase liquid (DNAPL) infiltration and entrapment in statistically homogeneous, nonuniform permeability fields was investigated using the University of Texas Chemical Compositional Simulator (UTCHEM), a 3-D numerical multiphase simulator. Hysteretic capillary pressure-saturation and relative permeability relationships implemented in UTCHEM were benchmarked against those of another lab-tested simulator, the Michigan-Vertical and Lateral Organic Redistribution (M-VALOR). Simulation of a tetrachloroethene spill in 16 field-scale aquifer realizations generated DNAPL saturation distributions with approximately equivalent distribution metrics in two and three dimensions, with 2-D simulations generally resulting in slightly higher maximum saturations and increased vertical spreading. Variability in 2-D and 3-D distribution metrics across the set of realizations was shown to be correlated at a significance level of 95-99%. Neither spill volume nor release rate appeared to affect these conclusions. Variability in the permeability field did affect spreading metrics by increasing the horizontal spreading in 3-D more than in 2-D in more heterogeneous media simulations. The assumption of isotropic horizontal spatial statistics resulted, on average, in symmetric 3-D saturation distribution metrics in the horizontal directions. The practical implication of this study is that for statistically homogeneous, nonuniform aquifers, 2-D simulations of saturation distributions are good approximations to those obtained in 3-D. However, additional work will be needed to explore the influence of dimensionality on simulated DNAPL dissolution.

Geometric and boundary element method simulations of acoustic reflections from rough, finite, or non-planar surfaces

NASA Astrophysics Data System (ADS)

Rathsam, Jonathan

This dissertation seeks to advance the current state of computer-based sound field simulations for room acoustics. The first part of the dissertation assesses the reliability of geometric sound-field simulations, which are approximate in nature. The second part of the dissertation uses the rigorous boundary element method (BEM) to learn more about reflections from finite reflectors: planar and non-planar. Acoustical designers commonly use geometric simulations to predict sound fields quickly. Geometric simulation of reflections from rough surfaces is still under refinement. The first project in this dissertation investigates the scattering coefficient, which quantifies the degree of diffuse reflection from rough surfaces. The main result is that predicted reverberation time varies inversely with scattering coefficient if the sound field is nondiffuse. Additional results include a flow chart that enables acoustical designers to gauge how sensitive predicted results are to their choice of scattering coefficient. Geometric acoustics is a high-frequency approximation to wave acoustics. At low frequencies, more pronounced wave phenomena cause deviations between real-world values and geometric predictions. Acoustical designers encounter the limits of geometric acoustics in particular when simulating the low frequency response from finite suspended reflector panels. This dissertation uses the rigorous BEM to develop an improved low-frequency radiation model for smooth, finite reflectors. The improved low frequency model is suggested in two forms for implementation in geometric models. Although BEM simulations require more computation time than geometric simulations, BEM results are highly accurate. The final section of this dissertation uses the BEM to investigate the sound field around non-planar reflectors. The author has added convex edges rounded away from the source side of finite, smooth reflectors to minimize coloration of reflections caused by interference from boundary waves. Although the coloration could not be fully eliminated, the convex edge increases the sound energy reflected into previously nonspecular zones. This excess reflected energy is marginally audible using a standard of 20 dB below direct sound energy. The convex-edged panel is recommended for use when designers want to extend reflected energy spatially beyond the specular reflection zone of a planar panel.

Mapping B(1)-induced eddy current effects near metallic structures in MR images: a comparison of simulation and experiment.

PubMed

Vashaee, S; Goora, F; Britton, M M; Newling, B; Balcom, B J

2015-01-01

Magnetic resonance imaging (MRI) in the presence of metallic structures is very common in medical and non-medical fields. Metallic structures cause MRI image distortions by three mechanisms: (1) static field distortion through magnetic susceptibility mismatch, (2) eddy currents induced by switched magnetic field gradients and (3) radio frequency (RF) induced eddy currents. Single point ramped imaging with T1 enhancement (SPRITE) MRI measurements are largely immune to susceptibility and gradient induced eddy current artifacts. As a result, one can isolate the effects of metal objects on the RF field. The RF field affects both the excitation and detection of the magnetic resonance (MR) signal. This is challenging with conventional MRI methods, which cannot readily separate the three effects. RF induced MRI artifacts were investigated experimentally at 2.4 T by analyzing image distortions surrounding two geometrically identical metallic strips of aluminum and lead. The strips were immersed in agar gel doped with contrast agent and imaged employing the conical SPRITE sequence. B1 mapping with pure phase encode SPRITE was employed to measure the B1 field around the strips of metal. The strip geometry was chosen to mimic metal electrodes employed in electrochemistry studies. Simulations are employed to investigate the RF field induced eddy currents in the two metallic strips. The RF simulation results are in good agreement with experimental results. Experimental and simulation results show that the metal has a pronounced effect on the B1 distribution and B1 amplitude in the surrounding space. The electrical conductivity of the metal has a minimal effect. Copyright © 2014 Elsevier Inc. All rights reserved.

Virtual DRI dataset development

NASA Astrophysics Data System (ADS)

Hixson, Jonathan G.; Teaney, Brian P.; May, Christopher; Maurer, Tana; Nelson, Michael B.; Pham, Justin R.

2017-05-01

The U.S. Army RDECOM CERDEC NVESD MSD's target acquisition models have been used for many years by the military analysis community for sensor design, trade studies, and field performance prediction. This paper analyzes the results of perception tests performed to compare the results of a field DRI (Detection, Recognition, and Identification Test) performed in 2009 to current Soldier performance viewing the same imagery in a laboratory environment and simulated imagery of the same data set. The purpose of the experiment is to build a robust data set for use in the virtual prototyping of infrared sensors. This data set will provide a strong foundation relating, model predictions, field DRI results and simulated imagery.

BIM-Sim: Interactive Simulation of Broadband Imaging Using Mie Theory

PubMed Central

Berisha, Sebastian; van Dijk, Thomas; Bhargava, Rohit; Carney, P. Scott; Mayerich, David

2017-01-01

Understanding the structure of a scattered electromagnetic (EM) field is critical to improving the imaging process. Mechanisms such as diffraction, scattering, and interference affect an image, limiting the resolution, and potentially introducing artifacts. Simulation and visualization of scattered fields thus plays an important role in imaging science. However, EM fields are high-dimensional, making them time-consuming to simulate, and difficult to visualize. In this paper, we present a framework for interactively computing and visualizing EM fields scattered by micro and nano-particles. Our software uses graphics hardware for evaluating the field both inside and outside of these particles. We then use Monte-Carlo sampling to reconstruct and visualize the three-dimensional structure of the field, spectral profiles at individual points, the structure of the field at the surface of the particle, and the resulting image produced by an optical system. PMID:29170738

Simulations of 4D edge transport and dynamics using the TEMPEST gyro-kinetic code

NASA Astrophysics Data System (ADS)

Rognlien, T. D.; Cohen, B. I.; Cohen, R. H.; Dorr, M. R.; Hittinger, J. A. F.; Kerbel, G. D.; Nevins, W. M.; Xiong, Z.; Xu, X. Q.

2006-10-01

Simulation results are presented for tokamak edge plasmas with a focus on the 4D (2r,2v) option of the TEMPEST continuum gyro-kinetic code. A detailed description of a variety of kinetic simulations is reported, including neoclassical radial transport from Coulomb collisions, electric field generation, dynamic response to perturbations by geodesic acoustic modes, and parallel transport on open magnetic-field lines. Comparison is made between the characteristics of the plasma solutions on closed and open magnetic-field line regions separated by a magnetic separatrix, and simple physical models are used to qualitatively explain the differences observed in mean flow and electric-field generation. The status of extending the simulations to 5D turbulence will be summarized. The code structure used in this ongoing project is also briefly described, together with future plans.

Structure of high latitude currents in magnetosphere-ionosphere models

NASA Astrophysics Data System (ADS)

Wiltberger, M. J.; Lyon, J.; Merkin, V. G.; Rigler, E. J.

2016-12-01

Using three resolutions of the Lyon-Fedder-Mobarry global magnetosphere-ionosphere model (LFM) and the Weimer 2005 empirical model the structure of the high latitude field-aligned current patterns is examined. Each LFM resolution was run for the entire Whole Heliosphere Interval (WHI), which contained two high-speed solar wind streams and modest interplanetary magnetic field strengths. Average states of the field-aligned current (FAC) patterns for 8 interplanetary magnetic field clock angle directions are computed using data from these runs. Generally speaking the patterns obtained agree well with results from the Weimer 2005 computed using the solar wind and IMF conditions that correspond to each bin. As the simulation resolution increases the currents become more intense and confined. A machine learning analysis of the FAC patterns shows that the ratio of Region 1 (R1) to Region 2 (R2) currents decreases as the simulation resolution increases. This brings the simulation results into better agreement with observational predictions and the Weimer 2005 model results. The increase in R2 current strengths in the model also results in a better shielding of mid- and low-latitude ionosphere from the polar cap convection, also in agreement with observations. Current-voltage relationships between the R1 strength and the cross-polar cap potential (CPCP) are quite similar at the higher resolutions indicating the simulation is converging on a common solution. We conclude that LFM simulations are capable of reproducing the statistical features of FAC patterns.

Following the Ions through a Mass Spectrometer with Atmospheric Pressure Interface: Simulation of Complete Ion Trajectories from Ion Source to Mass Analyzer.

PubMed

Zhou, Xiaoyu; Ouyang, Zheng

2016-07-19

Ion trajectory simulation is an important and useful tool in instrumentation development for mass spectrometry. Accurate simulation of the ion motion through the mass spectrometer with atmospheric pressure ionization source has been extremely challenging, due to the complexity in gas hydrodynamic flow field across a wide pressure range as well as the computational burden. In this study, we developed a method of generating the gas flow field for an entire mass spectrometer with an atmospheric pressure interface. In combination with the electric force, for the first time simulation of ion trajectories from an atmospheric pressure ion source to a mass analyzer in vacuum has been enabled. A stage-by-stage ion repopulation method has also been implemented for the simulation, which helped to avoid an intolerable computational burden for simulations at high pressure regions while it allowed statistically meaningful results obtained for the mass analyzer. It has been demonstrated to be suitable to identify a joint point for combining the high and low pressure fields solved individually. Experimental characterization has also been done to validate the new method for simulation. Good agreement was obtained between simulated and experimental results for ion transfer though an atmospheric pressure interface with a curtain gas.

Laboratory simulation of field-aligned currents

NASA Technical Reports Server (NTRS)

Wessel, Frank J.; Rostoker, Norman

1993-01-01

A summary of progress during the period Apr. 1992 to Mar. 1993 is provided. Objectives of the research are (1) to simulate, via laboratory experiments, the three terms of the field-aligned current equation; (2) to simulate auroral-arc formation processes by configuring the boundary conditions of the experimental chamber and plasma parameters to produce highly localized return currents at the end of a field-aligned current system; and (3) to extrapolate these results, using theoretical and computational techniques, to the problem of magnetospheric-ionospheric coupling and to compare them with published literature signatures of auroral-arc phenomena.

Three Dimensional Hybrid Simulations of Super-Alfvénic Laser Ablation Experiments in the Large Plasma Device

NASA Astrophysics Data System (ADS)

Clark, Stephen; Winske, Dan; Schaeffer, Derek; Everson, Erik; Bondarenko, Anton; Constantin, Carmen; Niemann, Christoph

2014-10-01

We present 3D hybrid simulations of laser produced expanding debris clouds propagating though a magnetized ambient plasma in the context of magnetized collisionless shocks. New results from the 3D code are compared to previously obtained simulation results using a 2D hybrid code. The 3D code is an extension of a previously developed 2D code developed at Los Alamos National Laboratory. It has been parallelized and ported to execute on a cluster environment. The new simulations are used to verify scaling relationships, such as shock onset time and coupling parameter (Rm /ρd), developed via 2D simulations. Previous 2D results focus primarily on laboratory shock formation relevant to experiments being performed on the Large Plasma Device, where the shock propagates across the magnetic field. The new 3D simulations show wave structure and dynamics oblique to the magnetic field that introduce new physics to be considered in future experiments.

Evaluation of DNA Force Fields in Implicit Solvation

PubMed Central

Gaillard, Thomas; Case, David A.

2011-01-01

DNA structural deformations and dynamics are crucial to its interactions in the cell. Theoretical simulations are essential tools to explore the structure, dynamics, and thermodynamics of biomolecules in a systematic way. Molecular mechanics force fields for DNA have benefited from constant improvements during the last decades. Several studies have evaluated and compared available force fields when the solvent is modeled by explicit molecules. On the other hand, few systematic studies have assessed the quality of duplex DNA models when implicit solvation is employed. The interest of an implicit modeling of the solvent consists in the important gain in the simulation performance and conformational sampling speed. In this study, respective influences of the force field and the implicit solvation model choice on DNA simulation quality are evaluated. To this end, extensive implicit solvent duplex DNA simulations are performed, attempting to reach both conformational and sequence diversity convergence. Structural parameters are extracted from simulations and statistically compared to available experimental and explicit solvation simulation data. Our results quantitatively expose the respective strengths and weaknesses of the different DNA force fields and implicit solvation models studied. This work can lead to the suggestion of improvements to current DNA theoretical models. PMID:22043178

Analysis of spatial thermal field in a magnetic bearing

NASA Astrophysics Data System (ADS)

Wajnert, Dawid; Tomczuk, Bronisław

2018-03-01

This paper presents two mathematical models for temperature field analysis in a new hybrid magnetic bearing. Temperature distributions have been calculated using a three dimensional simulation and a two dimensional one. A physical model for temperature testing in the magnetic bearing has been developed. Some results obtained from computer simulations were compared with measurements.

Measuring driver responses at railway level crossings.

PubMed

Tey, Li-Sian; Ferreira, Luis; Wallace, Angela

2011-11-01

Railway level crossings are amongst the most complex of road safety control systems, due to the conflicts between road vehicles and rail infrastructure, trains and train operations. Driver behaviour at railway crossings is the major collision factor. The main objective of the present paper was to evaluate the existing conventional warning devices in relation to driver behaviour. The common conventional warning devices in Australia are a stop sign (passive), flashing lights and a half boom-barrier with flashing lights (active). The data were collected using two approaches, namely: field video recordings at selected sites and a driving simulator in a laboratory. This paper describes and compares the driver response results from both the field survey and the driving simulator. The conclusion drawn is that different types of warning systems resulted in varying driver responses at crossings. The results showed that on average driver responses to passive crossings were poor when compared to active ones. The field results were consistent with the simulator results for the existing conventional warning devices and hence they may be used to calibrate the simulator for further evaluation of alternative warning systems. Copyright © 2011 Elsevier Ltd. All rights reserved.

Numerical Investigation of Plasma Detachment in Magnetic Nozzle Experiments

NASA Technical Reports Server (NTRS)

Sankaran, Kamesh; Polzin, Kurt A.

2008-01-01

At present there exists no generally accepted theoretical model that provides a consistent physical explanation of plasma detachment from an externally-imposed magnetic nozzle. To make progress towards that end, simulation of plasma flow in the magnetic nozzle of an arcjet experiment is performed using a multidimensional numerical simulation tool that includes theoretical models of the various dispersive and dissipative processes present in the plasma. This is an extension of the simulation tool employed in previous work by Sankaran et al. The aim is to compare the computational results with various proposed magnetic nozzle detachment theories to develop an understanding of the physical mechanisms that cause detachment. An applied magnetic field topology is obtained using a magnetostatic field solver (see Fig. I), and this field is superimposed on the time-dependent magnetic field induced in the plasma to provide a self-consistent field description. The applied magnetic field and model geometry match those found in experiments by Kuriki and Okada. This geometry is modeled because there is a substantial amount of experimental data that can be compared to the computational results, allowing for validation of the model. In addition, comparison of the simulation results with the experimentally obtained plasma parameters will provide insight into the mechanisms that lead to plasma detachment, revealing how they scale with different input parameters. Further studies will focus on modeling literature experiments both for the purpose of additional code validation and to extract physical insight regarding the mechanisms driving detachment.

High-resolution Monte Carlo simulation of flow and conservative transport in heterogeneous porous media: 2. Transport results

USGS Publications Warehouse

Naff, R.L.; Haley, D.F.; Sudicky, E.A.

1998-01-01

In this, the second of two papers concerned with the use of numerical simulation to examine flow and transport parameters in heterogeneous porous media via Monte Carlo methods, results from the transport aspect of these simulations are reported on. Transport simulations contained herein assume a finite pulse input of conservative tracer, and the numerical technique endeavors to realistically simulate tracer spreading as the cloud moves through a heterogeneous medium. Medium heterogeneity is limited to the hydraulic conductivity field, and generation of this field assumes that the hydraulic-conductivity process is second-order stationary. Methods of estimating cloud moments, and the interpretation of these moments, are discussed. Techniques for estimation of large-time macrodispersivities from cloud second-moment data, and for the approximation of the standard errors associated with these macrodispersivities, are also presented. These moment and macrodispersivity estimation techniques were applied to tracer clouds resulting from transport scenarios generated by specific Monte Carlo simulations. Where feasible, moments and macrodispersivities resulting from the Monte Carlo simulations are compared with first- and second-order perturbation analyses. Some limited results concerning the possible ergodic nature of these simulations, and the presence of non-Gaussian behavior of the mean cloud, are reported on as well.

Dispersion Analysis Using Particle Tracking Simulations Through Heterogeneity Based on Outcrop Lidar Imagery

NASA Astrophysics Data System (ADS)

Klise, K. A.; Weissmann, G. S.; McKenna, S. A.; Tidwell, V. C.; Frechette, J. D.; Wawrzyniec, T. F.

2007-12-01

Solute plumes are believed to disperse in a non-Fickian manner due to small-scale heterogeneity and variable velocities that create preferential pathways. In order to accurately predict dispersion in naturally complex geologic media, the connection between heterogeneity and dispersion must be better understood. Since aquifer properties can not be measured at every location, it is common to simulate small-scale heterogeneity with random field generators based on a two-point covariance (e.g., through use of sequential simulation algorithms). While these random fields can produce preferential flow pathways, it is unknown how well the results simulate solute dispersion through natural heterogeneous media. To evaluate the influence that complex heterogeneity has on dispersion, we utilize high-resolution terrestrial lidar to identify and model lithofacies from outcrop for application in particle tracking solute transport simulations using RWHet. The lidar scan data are used to produce a lab (meter) scale two-dimensional model that captures 2-8 mm scale natural heterogeneity. Numerical simulations utilize various methods to populate the outcrop structure captured by the lidar-based image with reasonable hydraulic conductivity values. The particle tracking simulations result in residence time distributions used to evaluate the nature of dispersion through complex media. Particle tracking simulations through conductivity fields produced from the lidar images are then compared to particle tracking simulations through hydraulic conductivity fields produced from sequential simulation algorithms. Based on this comparison, the study aims to quantify the difference in dispersion when using realistic and simplified representations of aquifer heterogeneity. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Systematic Validation of Protein Force Fields against Experimental Data

PubMed Central

Eastwood, Michael P.; Dror, Ron O.; Shaw, David E.

2012-01-01

Molecular dynamics simulations provide a vehicle for capturing the structures, motions, and interactions of biological macromolecules in full atomic detail. The accuracy of such simulations, however, is critically dependent on the force field—the mathematical model used to approximate the atomic-level forces acting on the simulated molecular system. Here we present a systematic and extensive evaluation of eight different protein force fields based on comparisons of experimental data with molecular dynamics simulations that reach a previously inaccessible timescale. First, through extensive comparisons with experimental NMR data, we examined the force fields' abilities to describe the structure and fluctuations of folded proteins. Second, we quantified potential biases towards different secondary structure types by comparing experimental and simulation data for small peptides that preferentially populate either helical or sheet-like structures. Third, we tested the force fields' abilities to fold two small proteins—one α-helical, the other with β-sheet structure. The results suggest that force fields have improved over time, and that the most recent versions, while not perfect, provide an accurate description of many structural and dynamical properties of proteins. PMID:22384157

Molecular Dynamics Simulations of Intrinsically Disordered Proteins: Force Field Evaluation and Comparison with Experiment.

PubMed

Henriques, João; Cragnell, Carolina; Skepö, Marie

2015-07-14

An increasing number of studies using molecular dynamics (MD) simulations of unfolded and intrinsically disordered proteins (IDPs) suggest that current force fields sample conformations that are overly collapsed. Here, we study the applicability of several state-of-the-art MD force fields, of the AMBER and GROMOS variety, for the simulation of Histatin 5, a short (24 residues) cationic salivary IDP with antimicrobial and antifungal properties. The quality of the simulations is assessed in three complementary analyses: (i) protein shape and size comparison with recent experimental small-angle X-ray scattering data; (ii) secondary structure prediction; (iii) energy landscape exploration and conformational class analysis. Our results show that, indeed, standard force fields sample conformations that are too compact, being systematically unable to reproduce experimental evidence such as the scattering function, the shape of the protein as compared with the Kratky plot, and intrapeptide distances obtained through the pair distance distribution function, p(r). The consistency of this deviation suggests that the problem is not mainly due to protein-protein or water-water interactions, whose parametrization varies the most between force fields and water models. In fact, as originally proposed in [ Best et al. J. Chem. Theory Comput. 2014, 10, 5113 - 5124.], balanced protein-water interactions may be the key to solving this problem. Our simulations using this approach produce results in very good agreement with experiment.

SU-F-T-610: Comparison of Output Factors for Small Radiation Fields Used in SBRT Treatment

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

Gupta, R; Eldib, A; Li, J

2016-06-15

Purpose: In order to fundamentally understand our previous dose verification results between measurements and calculations from treatment planning system (TPS) for SBRT plans for different sized targets, the goal of the present work was to compare output factors for small fields measured using EDR2 films with TPS and Monet Carlo (MC) simulations. Methods: 6MV beam was delivered to EDR2 films for each of the following field sizes; 1×1 cm{sup 2}, 1.5×1.5 cm{sup 2}, 2×2 cm{sup 2}, 3×3 cm{sup 2}, 4×4 cm{sup 2}, 5×5 cm{sup 2} and 10×10 cm{sup 2}. The films were developed in a film processer, then scanned withmore » a Vidar VXR-16 scanner and analyzed using RIT113 version 6.1. A standard calibration curve was obtained with the 6MV beam and was used to get absolute dose for measured field sizes. Similar plans for all fields sizes mentioned above were generated using Eclipse with the Analytical Anisotropic Algorithm. Similarly, MC simulations were carried out using the MCSIM, an in-house MC code for different field sizes. Output factors normalized to 10×10 cm{sup 2} reference field were calculated for different field sizes in all the three cases and compared. Results: For field sizes ranging from 1×1 cm{sup 2} to 2×2 cm{sup 2}, the differences in output factors between measurements (films), TPS and MC simulations were within 0.22%. For field sizes ranging from 3×3cm{sup 2} to 5×5cm{sup 2}, differences in output factors were within 0.10%. Conclusion: No clinically significant difference was obtained in output factors for different field sizes acquired from films, TPS and MC simulations. Our results showed that the output factors are predicted accurately from TPS when compared to the actual measurements and superior dose calculation Monte Carlo method. This study would help us in understanding our previously obtained dose verification results for small fields used in the SBRT treatment.« less

SU-E-T-586: Field Size Dependence of Output Factor for Uniform Scanning Proton Beams: A Comparison of TPS Calculation, Measurement and Monte Carlo Simulation

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

Zheng, Y; Singh, H; Islam, M

2014-06-01

Purpose: Output dependence on field size for uniform scanning beams, and the accuracy of treatment planning system (TPS) calculation are not well studied. The purpose of this work is to investigate the dependence of output on field size for uniform scanning beams and compare it among TPS calculation, measurements and Monte Carlo simulations. Methods: Field size dependence was studied using various field sizes between 2.5 cm diameter to 10 cm diameter. The field size factor was studied for a number of proton range and modulation combinations based on output at the center of spread out Bragg peak normalized to amore » 10 cm diameter field. Three methods were used and compared in this study: 1) TPS calculation, 2) ionization chamber measurement, and 3) Monte Carlos simulation. The XiO TPS (Electa, St. Louis) was used to calculate the output factor using a pencil beam algorithm; a pinpoint ionization chamber was used for measurements; and the Fluka code was used for Monte Carlo simulations. Results: The field size factor varied with proton beam parameters, such as range, modulation, and calibration depth, and could decrease over 10% from a 10 cm to 3 cm diameter field for a large range proton beam. The XiO TPS predicted the field size factor relatively well at large field size, but could differ from measurements by 5% or more for small field and large range beams. Monte Carlo simulations predicted the field size factor within 1.5% of measurements. Conclusion: Output factor can vary largely with field size, and needs to be accounted for accurate proton beam delivery. This is especially important for small field beams such as in stereotactic proton therapy, where the field size dependence is large and TPS calculation is inaccurate. Measurements or Monte Carlo simulations are recommended for output determination for such cases.« less

Evaluating gyro-viscosity in the Kelvin-Helmholtz instability by kinetic simulations

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

Umeda, Takayuki, E-mail: taka.umeda@nagoya-u.jp; Yamauchi, Natsuki; Wada, Yasutaka

2016-05-15

In the present paper, the finite-Larmor-radius (gyro-viscous) term [K. V. Roberts and J. B. Taylor, Phys. Rev. Lett. 8, 197–198 (1962)] is evaluated by using a full kinetic Vlasov simulation result of the Kelvin-Helmholtz instability (KHI). The velocity field and the pressure tensor are calculated from the high-resolution data of the velocity distribution functions obtained by the Vlasov simulation, which are used to approximate the Finite-Larmor-Radius (FLR) term according to Roberts and Taylor [Phys. Rev. Lett. 8, 197–198 (1962)]. The direct comparison between the pressure tensor and the FLR term shows an agreement. It is also shown that the anisotropicmore » pressure gradient enhanced the linear growth of the KHI when the inner product between the vorticity of the primary velocity shear layer and the magnetic field is negative, which is consistent with the previous FLR-magnetohydrodynamic simulation result. This result suggests that it is not sufficient for reproducing the kinetic simulation result by fluid simulations to include the FLR term (or the pressure tensor) only in the equation of motion for fluid.« less

Development of an electromechanical principle for wet and dry milling

NASA Astrophysics Data System (ADS)

Halbedel, Bernd; Kazak, Oleg

2018-05-01

The paper presents a novel electromechanical principle for wet and dry milling of different materials, in which the milling beads are moved under a time- and local-variable magnetic field. A possibility to optimize the milling process in such a milling machine by simulation of the vector gradient distribution of the electromagnetic field in the process room is presented. The mathematical model and simulation methods based on standard software packages are worked out. The results of numerical simulations and experimental measurements of the electromagnetic field in the working chamber of a developed and manufactured laboratory plant correlate well with each other. Using the obtained operating parameters, dry milling experiments with crushed cement clinker and wet milling experiments of organic agents in the laboratory plant are performed and the results are discussed here.

Evaluation of rainfall structure on hydrograph simulation: Comparison of radar and interpolated methods, a study case in a tropical catchment

NASA Astrophysics Data System (ADS)

Velasquez, N.; Ochoa, A.; Castillo, S.; Hoyos Ortiz, C. D.

2017-12-01

The skill of river discharge simulation using hydrological models strongly depends on the quality and spatio-temporal representativeness of precipitation during storm events. All precipitation measurement strategies have their own strengths and weaknesses that translate into discharge simulation uncertainties. Distributed hydrological models are based on evolving rainfall fields in the same time scale as the hydrological simulation. In general, rainfall measurements from a dense and well maintained rain gauge network provide a very good estimation of the total volume for each rainfall event, however, the spatial structure relies on interpolation strategies introducing considerable uncertainty in the simulation process. On the other hand, rainfall retrievals from radar reflectivity achieve a better spatial structure representation but with higher uncertainty in the surface precipitation intensity and volume depending on the vertical rainfall characteristics and radar scan strategy. To assess the impact of both rainfall measurement methodologies on hydrological simulations, and in particular the effects of the rainfall spatio-temporal variability, a numerical modeling experiment is proposed including the use of a novel QPE (Quantitative Precipitation Estimation) method based on disdrometer data in order to estimate surface rainfall from radar reflectivity. The experiment is based on the simulation of 84 storms, the hydrological simulations are carried out using radar QPE and two different interpolation methods (IDW and TIN), and the assessment of simulated peak flow. Results show significant rainfall differences between radar QPE and the interpolated fields, evidencing a poor representation of storms in the interpolated fields, which tend to miss the precise location of the intense precipitation cores, and to artificially generate rainfall in some areas of the catchment. Regarding streamflow modelling, the potential improvement achieved by using radar QPE depends on the density of the rain gauge network and its distribution relative to the precipitation events. The results for the 84 storms show a better model skill using radar QPE than the interpolated fields. Results using interpolated fields are highly affected by the dominant rainfall type and the basin scale.

Particle Acceleration and Magnetic Field Generation in Electron-Positron Relativistic Shocks

NASA Technical Reports Server (NTRS)

Nishikawa, K.-L.; Hardee, P.; Richardson, G.; Preece, R.; Sol, H.; Fishman, G. J.

2004-01-01

Shock acceleration is an ubiquitous phenomenon in astrophysical plasmas. Plasma waves and their associated instabilities (e.g., Buneman, Weibel and other two-stream instabilities) created in collisionless shocks are responsible for particle (electron, positron, and ion) acceleration. Using a 3-D relativistic electromagnetic particle (REMP) code, we have investigated particle acceleration associated with a relativistic electron-positron jet front propagating into an ambient electron-positron plasma with and without initial magnetic fields. We find small differences in the results for no ambient and modest ambient magnetic fields. Simulations show that the Weibel instability created in the collisionless shock front accelerates jet and ambient particles both perpendicular and parallel to the jet propagation direction. The non-linear fluctuation amplitudes of densities, currents, electric, and magnetic fields in the electron-positron shock are larger than those found in the electron-ion shock studied in a previous paper at the comparable simulation time. This comes from the fact that both electrons and positrons contribute to generation of the Weibel instability. Additionally, we have performed simulations with different electron skin depths. We find that growth times scale inversely with the plasma frequency, and the sizes of structures created by the Weibel instability scale proportional to the electron skin depth. This is the expected result and indicates that the simulations have sufficient grid resolution. While some Fermi acceleration may occur at the jet front, the majority of electron and positron acceleration takes place behind the jet front and cannot be characterized as Fermi acceleration. The simulation results show that the Weibel instability is responsible for generating and amplifying nonuniform: small-scale magnetic fields which contribute to the electron's (positron's) transverse deflection behind the jet head. This small scale magnetic field structure is appropriate to the generation of jitter radiation from deflected electrons (positrons) as opposed to synchrotron radiation. The jitter radiation has different properties than synchrotron radiation calculated assuming a a uniform magnetic field. The jitter radiation resulting from small scale magnetic field structures may be important for understanding the complex time structure and spectral evolution observed in gamma-ray bursts or other astrophysical sources containing relativistic jets and relativistic collisionless shocks.

Particle Acceleration and Magnetic Field Generation in Electron-Positron Relativistic Shocks

NASA Technical Reports Server (NTRS)

Nishikawa, K.-I.; Hardee, P.; Richardson, G.; Preece, R.; Sol, H.; Fishman, G. J.

2005-01-01

Shock acceleration is a ubiquitous phenomenon in astrophysical plasmas. Plasma waves and their associated instabilities (e.g., Buneman, Weibel, and other two-stream instabilities) created in collisionless shocks are responsible for particle (electron, positron, and ion) acceleration. Using a three-dimensional relativistic electromagnetic particle (REMP) code, we have investigated particle acceleration associated with a relativistic electron-positron jet front propagating into an ambient electron-positron plasma with and without initial magnetic fields. We find small differences in the results for no ambient and modest ambient magnetic fields. New simulations show that the Weibel instability created in the collisionless shock front accelerates jet and ambient particles both perpendicular and parallel to the jet propagation direction. Furthermore, the nonlinear fluctuation amplitudes of densities, currents, and electric and magnetic fields in the electron-positron shock are larger than those found in the electron-ion shock studied in a previous paper at a comparable simulation time. This comes from the fact that both electrons and positrons contribute to generation of the Weibel instability. In addition, we have performed simulations with different electron skin depths. We find that growth times scale inversely with the plasma frequency, and the sizes of structures created by tine Weibel instability scale proportionally to the electron skin depth. This is the expected result and indicates that the simulations have sufficient grid resolution. While some Fermi acceleration may occur at the jet front, the majority of electron and positron acceleration takes place behind the jet front and cannot be characterized as Fermi acceleration. The simulation results show that the Weibel instability is responsible for generating and amplifying nonuniform, small-scale magnetic fields, which contribute to the electron s (positron s) transverse deflection behind the jet head. This small- scale magnetic field structure is appropriate to the generation of "jitter" radiation from deflected electrons (positrons) as opposed to synchrotron radiation. The jitter radiation has different properties than synchrotron radiation calculated assuming a uniform magnetic field. The jitter radiation resulting from small-scale magnetic field structures may be important for understanding the complex time structure and spectral evolution observed in gamma-ray bursts or other astrophysical sources containing relativistic jets and relativistic collisionless shocks.

Impact of Dynamic Specimen Shape Evolution on the Atom Probe Tomography Results of Doped Epitaxial Oxide Multilayers: Comparison of Experiment and Simulation

DOE PAGES

Madaan, Nitesh; Bao, Jie; Nandasiri, Manjula I.; ...

2015-08-31

The experimental atom probe tomography results from two different specimen orientations (top-down and side-ways) of a high oxygen ion conducting Samaria-doped-ceria/Scandia-stabilized-zirconia multilayer thin film solid oxide fuel cell electrolyte was correlated with level-set method based field evaporation simulations for the same specimen orientations. This experiment-theory correlation explains the dynamic specimen shape evolution and ion trajectory aberrations that can induce density artifacts in final reconstruction leading to inaccurate estimation of interfacial intermixing. This study highlights the need and importance of correlating experimental results with field evaporation simulations when using atom probe tomography for studying oxide heterostructure interfaces.

Customization of the acoustic field produced by a piezoelectric array through interelement delays

PubMed Central

Chitnis, Parag V.; Barbone, Paul E.; Cleveland, Robin O.

2008-01-01

A method for producing a prescribed acoustic pressure field from a piezoelectric array was investigated. The array consisted of 170 elements placed on the inner surface of a 15 cm radius spherical cap. Each element was independently driven by using individual pulsers each capable of generating 1.2 kV. Acoustic field customization was achieved by independently controlling the time when each element was excited. The set of time delays necessary to produce a particular acoustic field was determined by using an optimization scheme. The acoustic field at the focal plane was simulated by using the angular spectrum method, and the optimization searched for the time delays that minimized the least squared difference between the magnitudes of the simulated and desired pressure fields. The acoustic field was shaped in two different ways: the −6 dB focal width was increased to different desired widths and the ring-shaped pressure distributions of various prescribed diameters were produced. For both cases, the set of delays resulting from the respective optimization schemes were confirmed to yield the desired pressure distributions by using simulations and measurements. The simulations, however, predicted peak positive pressures roughly half those obtained from the measurements, which was attributed to the exclusion of nonlinearity in the simulations. PMID:18537369

Passive scalar entrainment and mixing in a forced, spatially-developing mixing layer

NASA Technical Reports Server (NTRS)

Lowery, P. S.; Reynolds, W. C.; Mansour, N. N.

1987-01-01

Numerical simulations are performed for the forced, spatially-developing plane mixing layer in two and three dimensions. Transport of a passive scalar field is included in the computation. This, together with the allowance for spatial development in the simulations, affords the opportunity for study of the asymmetric entrainment of irrotational fluid into the layer. The inclusion of a passive scalar field provides a means for simulating the effect of this entrainment asymmetry on the generation of 'products' from a 'fast' chemical reaction. Further, the three-dimensional simulations provide useful insight into the effect of streamwise structures on these entrainment and 'fast' reaction processes. Results from a two-dimensional simulation indicate 1.22 parts high-speed fluid are entrained for every one part low-speed fluid. Inclusion of streamwise vortices at the inlet plane of a three-dimensional simulation indicate a further increase in asymmetric entrainment - 1.44:1. Results from a final three-dimensional simulation are presented. In this case, a random velocity perturbation is imposed at the inlet plane. The results indicate the 'natural' development of the large spanwise structures characteristic of the mixing layer.

Modeling an anode layer Hall thruster and its plume

NASA Astrophysics Data System (ADS)

Choi, Yongjun

This thesis consists of two parts: a study of the D55 Hall thruster channel using a hydrodynamic model; and particle simulations of plasma plume flow from the D55 Hall thruster. The first part of this thesis investigates the xenon plasma properties within the D55 thruster channel using a hydrodynamic model. The discharge voltage (V) and current (I) characteristic of the D55 Hall thruster are studied. The hydrodynamic model fails to accurately predict the V-I characteristics. This analysis shows that the model needs to be improved. Also, the hydrodynamic model is used to simulate the plasma flow within the D55 Hall thruster. This analysis is performed to investigate the plasma properties of the channel exit. It is found that the hydrodynamic model is very sensitive to initial conditions, and fails to simulate the complete domain of the D55 Hall thruster. However, the model successfully calculates the channel domain of the D55 Hall thruster. The results show that, at the thruster exit, the plasma density has a maximum value while the ion velocity has a minimum at the channel center. Also, the results show that the flow angle varies almost linearly across the exit plane and increases from the center to the walls. Finally, the hydrodynamic model results are used to estimate the plasma properties at the thruster nozzle exit. The second part of the thesis presents two dimensional axisymmetric simulations of xenon plasma plume flow fields from the D55 anode layer Hall thruster. A hybrid particle-fluid method is used for the simulations. The magnetic field near the Hall thruster exit is included in the calculation. The plasma properties obtained from the hydrodynamic model are used to determine boundary conditions for the simulations. In these simulations, the Boltzmann model and a detailed fluid model are used to compute the electron properties, the direct simulation Monte Carlo method models the collisions of heavy particles, and the Particle-In-Cell method models the transport of ions in an electric field. The accuracy of the simulation is assessed through comparison with various sets of measured data. It is found that a magnetic field significantly affects the profile of the plasma in the Detailed model. For instance, the plasma potential decreases more rapidly with distance from the thruster in the presence of a magnetic field. Results predicted by the Detailed model with the magnetic field are in better agreement with experimental data than those obtained with other models investigated.

Epidemic spreading in weighted networks: an edge-based mean-field solution.

PubMed

Yang, Zimo; Zhou, Tao

2012-05-01

Weight distribution greatly impacts the epidemic spreading taking place on top of networks. This paper presents a study of a susceptible-infected-susceptible model on regular random networks with different kinds of weight distributions. Simulation results show that the more homogeneous weight distribution leads to higher epidemic prevalence, which, unfortunately, could not be captured by the traditional mean-field approximation. This paper gives an edge-based mean-field solution for general weight distribution, which can quantitatively reproduce the simulation results. This method could be applied to characterize the nonequilibrium steady states of dynamical processes on weighted networks.

Simulation of a shock tube with a small exit nozzle

NASA Astrophysics Data System (ADS)

Luan, Yigang; Olzmann, Matthias; Magagnato, Franco

2018-02-01

Shock tubes are frequently used to rapidly heat up reaction mixtures to study chemical reaction mechanisms and kinetics in the field of combustion chemistry [1]. In the present work, the flow field inside a shock tube with a small nozzle in the end plate has been investigated to support the analysis of reacting chemical mixtures with an attached mass spectrometer and to clarify whether the usual assumptions for the flow field and the related thermodynamics are fulfilled. In the present work, the details of the flow physics inside the tube and the flow out of the nozzle in the end plate have been investigated. Due to the large differences in the typical length scales and the large pressure ratios of this special device, a very strong numerical stiffness prevails during the simulation process. Second-order ROE numerical schemes have been employed to simulate the flow field inside the shock tube. The simulations were performed with the commercial code ANSYS Fluent [2]. Axial-symmetric boundary conditions are employed to reduce the consumption of CPU time. A density-based transient scheme has been used and validated in terms of accuracy and efficiency. The simulation results for pressure and density are compared with analytical solutions. Numerical results show that a density-based numerical scheme performs better when dealing with shock-tube problems [5]. The flow field near the nozzle is studied in detail, and the effects of the nozzle to pressure and temperature variations inside the tube are investigated. The results show that this special shock-tube setup can be used to study high-temperature gas-phase chemical reactions with reasonable accuracy.

Effects of the resistivity profile on the formation of a reversed configuration and single helicity states in compressible simulations of the reversed-field pinch

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

Onofri, M.; Malara, F.

2013-10-15

Compressible magnetohydrodynamics simulations of the reversed-field pinch (RFP) are presented. Previous simulations of the RFP, including density and pressure evolution, showed that a stationary state with a reversed toroidal magnetic field could not be obtained, contrary to the results produced with numerical codes neglecting density and pressure dynamics. The simulations described in the present paper show that including density and pressure evolution, a stationary RFP configuration can be obtained if the resistivity has a radial profile steeply increasing close to the wall. Such resistivity profile is more realistic than a uniform resistivity, since the temperature at the wall is lowermore » than in the plasma core.« less

Hybrid fluid-particle simulation of whistler-mode waves in a compressed dipole magnetic field: Implications for dayside high-latitude chorus

NASA Astrophysics Data System (ADS)

da Silva, C. L.; Wu, S.; Denton, R. E.; Hudson, M. K.; Millan, R. M.

2017-01-01

In this work we present a methodology for simulating whistler-mode waves self-consistently generated by electron temperature anisotropy in the inner magnetosphere. We present simulation results using a hybrid fluid/particle-in-cell code that treats the hot, anisotropic (i.e., ring current) electron population as particles and the background (i.e., the cold and inertialess) electrons as fluid. Since the hot electrons are only a small fraction of the total population, warm (and isotropic) particle electrons are added to the simulation to increase the fraction of particles with mass, providing a more accurate characterization of the wave dispersion relation. Ions are treated as a fixed background of positive charge density. The plasma transport equations are coupled to Maxwell's equations and solved in a meridional plane (a 2-D simulation with 3-D fields). We use a curvilinear coordinate system that follows the topological curvature of Earth's geomagnetic field lines, based on an analytic expression for a compressed dipole magnetic field. Hence, we are able to simulate whistler wave generation at dawn (pure dipole field lines) and dayside (compressed dipole) by simply adjusting one scalar quantity. We demonstrate how, on the dayside, whistler-mode waves can be locally generated at a range of high latitudes, within pockets of minimum magnetic field, and propagate equatorward. The obtained dayside waves (in a compressed dipole field) have similar amplitude and frequency content to their dawn sector counterparts (in a pure dipole field) but tend to propagate more field aligned.

Turbulence in Three Dimensional Simulations of Magnetopause Reconnection

NASA Astrophysics Data System (ADS)

Drake, J. F.; Price, L.; Swisdak, M.; Burch, J. L.; Cassak, P.; Dahlin, J. T.; Ergun, R.

2017-12-01

We present two- and three-dimensional particle-in-cell simulations of the 16 October 2015 MMS magnetopause reconnection event. While the two-dimensional simulation is laminar, turbulence develops at both the x-line and along the magnetic separatrices in the three-dimensional simulation. This turbulence is electromagnetic in nature, is characterized by a wavevector k given by kρ e ˜(m_e/m_i)0.25 with ρ e the electron Larmor radius, and appears to have the ion pressure gradient as its source of free energy. Taken together, these results suggest the instability is a variant of the lower-hybrid drift instability. The turbulence produces electric field fluctuations in the out-of-plane direction (the direction of the reconnection electric field) with an amplitude of around ± 10 mV/m, which is much greater than the reconnection electric field of around 0.1 mV/m. Such large values of the out-of-plane electric field have been identified in the MMS data. The turbulence in the simulation controls the scale lengths of the density profile and current layers in asymmetric reconnection, driving them closer to √ {ρ eρ_i } than the ρ e or de scalings seen in 2D reconnection simulations, where de is the electron inertial length. The turbulence is strong enough to make the magnetic field around the reconnection island chaotic and produces both anomalous resistivity and anomalous viscosity. Each contribute significantly to breaking the frozen-in condition in the electron diffusion region. The crescent-shaped features in velocity space seen both in MMS observations and in two-dimensional simulations survive, even in the turbulent environment of the three-dimensional system. We compare and contrast these results to a three-dimensional simulation of the 8 December 2015 MMS magnetopause reconnection event in which the reconnecting and out-of-plane guide fields are comparable. LHDI is still present in this event, although its appearance is modified by the presence of the guide field. The crescents also survive although, as is also observed by MMS, their intensity decreases. Nevertheless, the turbulence that develops remains strong.

An MHD simulation of By-dependent magnetospheric convection and field-aligned currents during northward IMF

NASA Technical Reports Server (NTRS)

Ogino, T.; Walker, R. J.; Ashour-Abdalla, M.; Dawson, J. M.

1985-01-01

A three-dimensional MHD simulation code is used to model the magnetospheric configuration when the IMF has both a northward B(z) component and a B(y) component in the east-west direction. Projections of the plasma pressure, the field-aligned velocity, the field-aligned vorticity, and the field-aligned current along the magnetic field lines into the northern ionosphere are shown and discussed. Cross-sectional patterns of these parameters are shown. The results demonstrate that the B(y) component of the IMF strongly influences the plasma sheet configuration and the magnetospheric convection pattern.

Radicals and Reservoirs in the GMI Chemistry and Transport Model: Comparison to Measurements

NASA Technical Reports Server (NTRS)

Douglass, Anne R.; Stolarski, Richard S.; Strahan, Susan E.; Connell, Peter S.

2004-01-01

We have used a three-dimensional chemistry and transport model (CTM), developed under the Global Modeling Initiative (GMI), to carry out two simulations of the composition of the stratosphere under changing halogen loading for 1995 through 2030. The two simulations differ only in that one uses meteorological fields from a general circulation model while the other uses meteorological fields from a data assimilation system. A single year's winds and temperatures are repeated for each 36-year simulation. We compare results from these two simulations with an extensive collection of data from satellite and ground-based measurements for 1993-2000. Comparisons of simulated fields with observations of radical and reservoir species for some of the major ozone-destroying compounds are of similar quality for both simulations. Differences in the upper stratosphere, caused by transport of total reactive nitrogen and methane, impact the balance among the ozone loss processes and the sensitivity of the two simulations to the change in composition.

Historical and projected carbon balance of mature black spruce ecosystems across north america: The role of carbon-nitrogen interactions

USGS Publications Warehouse

Clein, Joy S.; McGuire, A.D.; Zhang, X.; Kicklighter, D.W.; Melillo, J.M.; Wofsy, S.C.; Jarvis, P.G.; Massheder, J.M.

2002-01-01

The role of carbon (C) and nitrogen (N) interactions on sequestration of atmospheric CO2 in black spruce ecosystems across North America was evaluated with the Terrestrial Ecosystem Model (TEM) by applying parameterizations of the model in which C-N dynamics were either coupled or uncoupled. First, the performance of the parameterizations, which were developed for the dynamics of black spruce ecosystems at the Bonanza Creek Long-Term Ecological Research site in Alaska, were evaluated by simulating C dynamics at eddy correlation tower sites in the Boreal Ecosystem Atmosphere Study (BOREAS) for black spruce ecosystems in the northern study area (northern site) and the southern study area (southern site) with local climate data. We compared simulated monthly growing season (May to September) estimates of gross primary production (GPP), total ecosystem respiration (RESP), and net ecosystem production (NEP) from 1994 to 1997 to available field-based estimates at both sites. At the northern site, monthly growing season estimates of GPP and RESP for the coupled and uncoupled simulations were highly correlated with the field-based estimates (coupled: R2= 0.77, 0.88 for GPP and RESP; uncoupled: R2 = 0.67, 0.92 for GPP and RESP). Although the simulated seasonal pattern of NEP generally matched the field-based data, the correlations between field-based and simulated monthly growing season NEP were lower (R2 = 0.40, 0.00 for coupled and uncoupled simulations, respectively) in comparison to the correlations between field-based and simulated GPP and RESP. The annual NEP simulated by the coupled parameterization fell within the uncertainty of field-based estimates in two of three years. On the other hand, annual NEP simulated by the uncoupled parameterization only fell within the field-based uncertainty in one of three years. At the southern site, simulated NEP generally matched field-based NEP estimates, and the correlation between monthly growing season field-based and simulated NEP (R2 = 0.36, 0.20 for coupled and uncoupled simulations, respectively) was similar to the correlations at the northern site. To evaluate the role of N dynamics in C balance of black spruce ecosystems across North America, we simulated historical and projected C dynamics from 1900 to 2100 with a global-based climatology at 0.5?? resolution (latitude ?? longitude) with both the coupled and uncoupled parameterizations of TEM. From analyses at the northern site, several consistent patterns emerge. There was greater inter-annual variability in net primary production (NPP) simulated by the uncoupled parameterization as compared to the coupled parameterization, which led to substantial differences in inter-annual variability in NEP between the parameterizations. The divergence between NPP and heterotrophic respiration was greater in the uncoupled simulation, resulting in more C sequestration during the projected period. These responses were the result of fundamentally different responses of the coupled and uncoupled parameterizations to changes in CO2 and climate. Across North American black spruce ecosystems, the range of simulated decadal changes in C storage was substantially greater for the uncoupled parameterization than for the coupled parameterization. Analysis of the spatial variability in decadal responses of C dynamics revealed that C fluxes simulated by the coupled and uncoupled parameterizations have different sensitivities to climate and that the climate sensitivities of the fluxes change over the temporal scope of the simulations. The results of this study suggest that uncertainties can be reduced through (1) factorial studies focused on elucidating the role of C and N interactions in the response of mature black spruce ecosystems to manipulations of atmospheric CO2 and climate, (2) establishment of a network of continuous, long-term measurements of C dynamics across the range of mature black spruce ecosystems in North America, and (3) ancillary measureme

Particle in cell simulation of instabilities in space and astrophysical plasmas

NASA Astrophysics Data System (ADS)

Tonge, John William

Several plasma instabilities relevant to space physics are investigated using the parallel PIC plasma simulation code P3arsec. This thesis addresses electrostatic micro-instabilities relevant to ion ring distributions, proceeds to electromagnetic micro-instabilities pertinent to streaming plasmas, and then to the stability of a plasma held in the field of a current rod. The physical relevance of each of these instabilities is discussed, a phenomenological description is given, and analytic and simulation results are presented and compared. Instability of a magnetized plasma with a portion of the ions in a velocity ring distribution around the magnetic field is investigated using simulation and analytic theory. The physics of this distribution is relevant to solar flares, x-ray emission by comets, and pulsars. Physical parameters, including the mass ratio, are near those of a solar flare in the simulation. The simulation and analytic results show agreement in the linear regime. In the nonlinear stage the simulation shows highly accelerated electrons in agreement with the observed spectrum of x-rays emitted by solar flares. A mildly relativistic streaming electron positron plasma with no ambient magnetic field is known to be unstable to electrostatic (two-stream/beam instability) and purely electromagnetic (Weibel) modes. This instability is relevant to highly energetic interstellar phenomena, including pulsars, supernova remnants, and the early universe. It is also important for experiments in which relativistic beams penetrate a background plasma, as in fast ignitor scenarios. Cold analytic theory is presented and compared to simulations. There is good agreement in the regime where cold theory applies. The simulation and theory shows that to properly characterize the instability, directions parallel and perpendicular to propagation of the beams must be considered. A residual magnetic field is observed which may be of astro-physical significance. The stability of a plasma in the magnetic field of a current rod is investigated for various temperature and density profiles. Such a plasma obeys similar physics to a plasma in a dipole magnetic field, while the current rod is much easier to analyze theoretically and realize in simulations. The stability properties of a plasma confined in a dipole field are important for understanding a variety of space phenomena and the Levitated Dipole eXperiment (LDX). Simple energy principle calculations and simulations with a variety of temperature and density profiles show that the plasma is stable to interchange for pressure profiles ∝ r-10/3. The simulations also show that the density profile will be stationary as long as density ∝ r -2 even though the temperature profile may not be stable.

The effect of the earth's and stray magnetic fields on mobile mass spectrometer systems.

PubMed

Bell, Ryan J; Davey, Nicholas G; Martinsen, Morten; Short, R Timothy; Gill, Chris G; Krogh, Erik T

2015-02-01

Development of small, field-portable mass spectrometers has enabled a rapid growth of in-field measurements on mobile platforms. In such in-field measurements, unexpected signal variability has been observed by the authors in portable ion traps with internal electron ionization. The orientation of magnetic fields (such as the Earth's) relative to the ionization electron beam trajectory can significantly alter the electron flux into a quadrupole ion trap, resulting in significant changes in the instrumental sensitivity. Instrument simulations and experiments were performed relative to the earth's magnetic field to assess the importance of (1) nonpoint-source electron sources, (2) vertical versus horizontal electron beam orientation, and (3) secondary magnetic fields created by the instrument itself. Electron lens focus effects were explored by additional simulations, and were paralleled by experiments performed with a mass spectrometer mounted on a rotating platform. Additionally, magnetically permeable metals were used to shield (1) the entire instrument from the Earth's magnetic field, and (2) the electron beam from both the Earth's and instrument's magnetic fields. Both simulation and experimental results suggest the predominant influence on directionally dependent signal variability is the result of the summation of two magnetic vectors. As such, the most effective method for reducing this effect is the shielding of the electron beam from both magnetic vectors, thus improving electron beam alignment and removing any directional dependency. The improved ionizing electron beam alignment also allows for significant improvements in overall instrument sensitivity.

Quantum dynamical simulations of local field enhancement in metal nanoparticles.

PubMed

Negre, Christian F A; Perassi, Eduardo M; Coronado, Eduardo A; Sánchez, Cristián G

2013-03-27

Field enhancements (Γ) around small Ag nanoparticles (NPs) are calculated using a quantum dynamical simulation formalism and the results are compared with electrodynamic simulations using the discrete dipole approximation (DDA) in order to address the important issue of the intrinsic atomistic structure of NPs. Quite remarkably, in both quantum and classical approaches the highest values of Γ are located in the same regions around single NPs. However, by introducing a complete atomistic description of the metallic NPs in optical simulations, a different pattern of the Γ distribution is obtained. Knowing the correct pattern of the Γ distribution around NPs is crucial for understanding the spectroscopic features of molecules inside hot spots. The enhancement produced by surface plasmon coupling is studied by using both approaches in NP dimers for different inter-particle distances. The results show that the trend of the variation of Γ versus inter-particle distance is different for classical and quantum simulations. This difference is explained in terms of a charge transfer mechanism that cannot be obtained with classical electrodynamics. Finally, time dependent distribution of the enhancement factor is simulated by introducing a time dependent field perturbation into the Hamiltonian, allowing an assessment of the localized surface plasmon resonance quantum dynamics.

The numerical simulation based on CFD of hydraulic turbine pump

NASA Astrophysics Data System (ADS)

Duan, X. H.; Kong, F. Y.; Liu, Y. Y.; Zhao, R. J.; Hu, Q. L.

2016-05-01

As the functions of hydraulic turbine pump including self-adjusting and compensation with each other, it is far-reaching to analyze its internal flow by the numerical simulation based on CFD, mainly including the pressure field and the velocity field in hydraulic turbine and pump.The three-dimensional models of hydraulic turbine pump are made by Pro/Engineer software;the internal flow fields in hydraulic turbine and pump are simulated numerically by CFX ANSYS software. According to the results of the numerical simulation in design condition, the pressure field and the velocity field in hydraulic turbine and pump are analyzed respectively .The findings show that the static pressure decreases systematically and the pressure gradient is obvious in flow area of hydraulic turbine; the static pressure increases gradually in pump. The flow trace is regular in suction chamber and flume without spiral trace. However, there are irregular traces in the turbine runner channels which contrary to that in flow area of impeller. Most of traces in the flow area of draft tube are spiral.

Magnetic Field Generation, Particle Energization and Radiation at Relativistic Shear Boundary Layers

NASA Astrophysics Data System (ADS)

Liang, Edison; Fu, Wen; Spisak, Jake; Boettcher, Markus

2015-11-01

Recent large scale Particle-in-Cell (PIC) simulations have demonstrated that in unmagnetized relativistic shear flows, strong transverse d.c. magnetic fields are generated and sustained by ion-dominated currents on the opposite sides of the shear interface. Instead of dissipating the shear flow free energy via turbulence formation and mixing as it is usually found in MHD simulations, the kinetic results show that the relativistic boundary layer stabilizes itself via the formation of a robust vacuum gap supported by a strong magnetic field, which effectively separates the opposing shear flows, as in a maglev train. Our new PIC simulations have extended the runs to many tens of light crossing times of the simulation box. Both the vacuum gap and supporting magnetic field remain intact. The electrons are energized to reach energy equipartition with the ions, with 10% of the total energy in electromagnetic fields. The dominant radiation mechanism is similar to that of a wiggler, due to oscillating electron orbits around the boundary layer.

Numerical simulations of a sounding rocket in ionospheric plasma: Effects of magnetic field on the wake formation and rocket potential

NASA Astrophysics Data System (ADS)

Darian, D.; Marholm, S.; Paulsson, J. J. P.; Miyake, Y.; Usui, H.; Mortensen, M.; Miloch, W. J.

2017-09-01

The charging of a sounding rocket in subsonic and supersonic plasma flows with external magnetic field is studied with numerical particle-in-cell (PIC) simulations. A weakly magnetized plasma regime is considered that corresponds to the ionospheric F2 layer, with electrons being strongly magnetized, while the magnetization of ions is weak. It is demonstrated that the magnetic field orientation influences the floating potential of the rocket and that with increasing angle between the rocket axis and the magnetic field direction the rocket potential becomes less negative. External magnetic field gives rise to asymmetric wake downstream of the rocket. The simulated wake in the potential and density may extend as far as 30 electron Debye lengths; thus, it is important to account for these plasma perturbations when analyzing in situ measurements. A qualitative agreement between simulation results and the actual measurements with a sounding rocket is also shown.

A two-fluid study of oblique tearing modes in a force-free current sheet

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

Akçay, Cihan, E-mail: akcay@lanl.gov; Daughton, William; Lukin, Vyacheslav S.

2016-01-15

Kinetic simulations have demonstrated that three-dimensional reconnection in collisionless regimes proceeds through the formation and interaction of magnetic flux ropes, which are generated due to the growth of tearing instabilities at multiple resonance surfaces. Since kinetic simulations are intrinsically expensive, it is desirable to explore the feasibility of reduced two-fluid models to capture this complex evolution, particularly, in the strong guide field regime, where two-fluid models are better justified. With this goal in mind, this paper compares the evolution of the collisionless tearing instability in a force-free current sheet with a two-fluid model and fully kinetic simulations. Our results indicatemore » that the most unstable modes are oblique for guide fields larger than the reconnecting field, in agreement with the kinetic results. The standard two-fluid tearing theory is extended to address the tearing instability at oblique angles. The resulting theory yields a flat oblique spectrum and underestimates the growth of oblique modes in a similar manner to kinetic theory relative to kinetic simulations.« less

A two-fluid study of oblique tearing modes in a force-free current sheet

DOE PAGES

Akçay, Cihan; Daughton, William; Lukin, Vyacheslav S.; ...

2016-01-01

Kinetic simulations have demonstrated that three-dimensional reconnection in collisionless regimes proceeds through the formation and interaction of magnetic flux ropes, which are generated due to the growth of tearing instabilities at multiple resonance surfaces. Because kinetic simulations are intrinsically expensive, it is desirable to explore the feasibility of reduced two-fluid models to capture this complex evolution, particularly, in the strong guide field regime, where two-fluid models are better justified. With this goal in mind, this paper compares the evolution of the collisionless tearing instability in a force-free current sheet with a two-fluid model and fully kinetic simulations. Our results indicatemore » that the most unstable modes are oblique for guide fields larger than the reconnecting field, in agreement with the kinetic results. The standard two-fluid tearing theory is extended to address the tearing instability at oblique angles. As a results this theory yields a flat oblique spectrum and underestimates the growth of oblique modes in a similar manner to kinetic theory relative to kinetic simulations.« less

Simulation services and analysis tools at the CCMC to study multi-scale structure and dynamics of Earth's magnetopause

NASA Astrophysics Data System (ADS)

Kuznetsova, M. M.; Liu, Y. H.; Rastaetter, L.; Pembroke, A. D.; Chen, L. J.; Hesse, M.; Glocer, A.; Komar, C. M.; Dorelli, J.; Roytershteyn, V.

2016-12-01

The presentation will provide overview of new tools, services and models implemented at the Community Coordinated Modeling Center (CCMC) to facilitate MMS dayside results analysis. We will provide updates on implementation of Particle-in-Cell (PIC) simulations at the CCMC and opportunities for on-line visualization and analysis of results of PIC simulations of asymmetric magnetic reconnection for different guide fields and boundary conditions. Fields, plasma parameters, particle distribution moments as well as particle distribution functions calculated in selected regions of the vicinity of reconnection sites can be analyzed through the web-based interactive visualization system. In addition there are options to request distribution functions in user selected regions of interest and to fly through simulated magnetic reconnection configurations and a map of distributions to facilitate comparisons with observations. A broad collection of global magnetosphere models hosted at the CCMC provide opportunity to put MMS observations and local PIC simulations into global context. We recently implemented the RECON-X post processing tool (Glocer et al, 2016) which allows users to determine the location of separator surface around closed field lines and between open field lines and solar wind field lines. The tool also finds the separatrix line where the two surfaces touch and positions of magnetic nulls. The surfaces and the separatrix line can be visualized relative to satellite positions in the dayside magnetosphere using an interactive HTML-5 visualization for each time step processed. To validate global magnetosphere models' capability to simulate locations of dayside magnetosphere boundaries we will analyze the proximity of MMS to simulated separatrix locations for a set of MMS diffusion region crossing events.

Surrogate Reservoir Model

NASA Astrophysics Data System (ADS)

Mohaghegh, Shahab

2010-05-01

Surrogate Reservoir Model (SRM) is new solution for fast track, comprehensive reservoir analysis (solving both direct and inverse problems) using existing reservoir simulation models. SRM is defined as a replica of the full field reservoir simulation model that runs and provides accurate results in real-time (one simulation run takes only a fraction of a second). SRM mimics the capabilities of a full field model with high accuracy. Reservoir simulation is the industry standard for reservoir management. It is used in all phases of field development in the oil and gas industry. The routine of simulation studies calls for integration of static and dynamic measurements into the reservoir model. Full field reservoir simulation models have become the major source of information for analysis, prediction and decision making. Large prolific fields usually go through several versions (updates) of their model. Each new version usually is a major improvement over the previous version. The updated model includes the latest available information incorporated along with adjustments that usually are the result of single-well or multi-well history matching. As the number of reservoir layers (thickness of the formations) increases, the number of cells representing the model approaches several millions. As the reservoir models grow in size, so does the time that is required for each run. Schemes such as grid computing and parallel processing helps to a certain degree but do not provide the required speed for tasks such as: field development strategies using comprehensive reservoir analysis, solving the inverse problem for injection/production optimization, quantifying uncertainties associated with the geological model and real-time optimization and decision making. These types of analyses require hundreds or thousands of runs. Furthermore, with the new push for smart fields in the oil/gas industry that is a natural growth of smart completion and smart wells, the need for real time reservoir modeling becomes more pronounced. SRM is developed using the state of the art in neural computing and fuzzy pattern recognition to address the ever growing need in the oil and gas industry to perform accurate, but high speed simulation and modeling. Unlike conventional geo-statistical approaches (response surfaces, proxy models …) that require hundreds of simulation runs for development, SRM is developed only with a few (from 10 to 30 runs) simulation runs. SRM can be developed regularly (as new versions of the full field model become available) off-line and can be put online for real-time processing to guide important decisions. SRM has proven its value in the field. An SRM was developed for a giant oil field in the Middle East. The model included about one million grid blocks with more than 165 horizontal wells and took ten hours for a single run on 12 parallel CPUs. Using only 10 simulation runs, an SRM was developed that was able to accurately mimic the behavior of the reservoir simulation model. Performing a comprehensive reservoir analysis that included making millions of SRM runs, wells in the field were divided into five clusters. It was predicted that wells in cluster one & two are best candidates for rate relaxation with minimal, long term water production while wells in clusters four and five are susceptive to high water cuts. Two and a half years and 20 wells later, rate relaxation results from the field proved that all the predictions made by the SRM analysis were correct. While incremental oil production increased in all wells (wells in clusters 1 produced the most followed by wells in cluster 2, 3 …) the percent change in average monthly water cut for wells in each cluster clearly demonstrated the analytic power of SRM. As it was correctly predicted, wells in clusters 1 and 2 actually experience a reduction in water cut while a substantial increase in water cut was observed in wells classified into clusters 4 and 5. Performing these analyses would have been impossible using the original full field simulation model.

An overview of the ENEA activities in the field of coupled codes NPP simulation

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

Parisi, C.; Negrenti, E.; Sepielli, M.

2012-07-01

In the framework of the nuclear research activities in the fields of safety, training and education, ENEA (the Italian National Agency for New Technologies, Energy and the Sustainable Development) is in charge of defining and pursuing all the necessary steps for the development of a NPP engineering simulator at the 'Casaccia' Research Center near Rome. A summary of the activities in the field of the nuclear power plants simulation by coupled codes is here presented with the long term strategy for the engineering simulator development. Specifically, results from the participation in international benchmarking activities like the OECD/NEA 'Kalinin-3' benchmark andmore » the 'AER-DYN-002' benchmark, together with simulations of relevant events like the Fukushima accident, are here reported. The ultimate goal of such activities performed using state-of-the-art technology is the re-establishment of top level competencies in the NPP simulation field in order to facilitate the development of Enhanced Engineering Simulators and to upgrade competencies for supporting national energy strategy decisions, the nuclear national safety authority, and the R and D activities on NPP designs. (authors)« less

Modelling rollover behaviour of exacavator-based forest machines

Treesearch

M.W. Veal; S.E. Taylor; Robert B. Rummer

2003-01-01

This poster presentation provides results from analytical and computer simulation models of rollover behaviour of hydraulic excavators. These results are being used as input to the operator protective structure standards development process. Results from rigid body mechanics and computer simulation methods agree well with field rollover test data. These results show...

Meta-analysis of correlations revisited: attempted replication and extension of Field's (2001) simulation studies.

PubMed

Hafdahl, Adam R; Williams, Michelle A

2009-03-01

In 2 Monte Carlo studies of fixed- and random-effects meta-analysis for correlations, A. P. Field (2001) ostensibly evaluated Hedges-Olkin-Vevea Fisher-z and Schmidt-Hunter Pearson-r estimators and tests in 120 conditions. Some authors have cited those results as evidence not to meta-analyze Fisher-z correlations, especially with heterogeneous correlation parameters. The present attempt to replicate Field's simulations included comparisons with analytic values as well as results for efficiency and confidence-interval coverage. Field's results under homogeneity were mostly replicable, but those under heterogeneity were not: The latter exhibited up to over .17 more bias than ours and, for tests of the mean correlation and homogeneity, respectively, nonnull rejection rates up to .60 lower and .65 higher. Changes to Field's observations and conclusions are recommended, and practical guidance is offered regarding simulation evidence and choices among methods. Most cautions about poor performance of Fisher-z methods are largely unfounded, especially with a more appropriate z-to-r transformation. The Appendix gives a computer program for obtaining Pearson-r moments from a normal Fisher-z distribution, which is used to demonstrate distortion due to direct z-to-r transformation of a mean Fisher-z correlation.

On finding the analytic dependencies of the external field potential on the control function when optimizing the beam dynamics

NASA Astrophysics Data System (ADS)

Ovsyannikov, A. D.; Kozynchenko, S. A.; Kozynchenko, V. A.

2017-12-01

When developing a particle accelerator for generating the high-precision beams, the injection system design is of importance, because it largely determines the output characteristics of the beam. At the present paper we consider the injection systems consisting of electrodes with given potentials. The design of such systems requires carrying out simulation of beam dynamics in the electrostatic fields. For external field simulation we use the new approach, proposed by A.D. Ovsyannikov, which is based on analytical approximations, or finite difference method, taking into account the real geometry of the injection system. The software designed for solving the problems of beam dynamics simulation and optimization in the injection system for non-relativistic beams has been developed. Both beam dynamics and electric field simulations in the injection system which use analytical approach and finite difference method have been made and the results presented in this paper.

Introduction of Shear-Based Transport Mechanisms in Radial-Axial Hybrid Hall Thruster Simulations

NASA Astrophysics Data System (ADS)

Scharfe, Michelle; Gascon, Nicolas; Scharfe, David; Cappelli, Mark; Fernandez, Eduardo

2007-11-01

Electron diffusion across magnetic field lines in Hall effect thrusters is experimentally observed to be higher than predicted by classical diffusion theory. Motivated by theoretical work for fusion applications and experimental measurements of Hall thrusters, numerical models for the electron transport are implemented in radial-axial hybrid simulations in order to compute the electron mobility using simulated plasma properties and fitting parameters. These models relate the cross-field transport to the imposed magnetic field distribution through shear suppression of turbulence-enhanced transport. While azimuthal waves likely enhance cross field mobility, axial shear in the electron fluid may reduce transport due to a reduction in turbulence amplitudes and modification of phase shifts between fluctuating properties. The sensitivity of the simulation results to the fitting parameters is evaluated and an examination is made of the transportability of these parameters to several Hall thruster devices.

Modeling the Radiation Belts During a Geomagnetic Storm

NASA Astrophysics Data System (ADS)

Glocer, A.; Fok, M.; Toth, G.

2009-05-01

We utilize the Radiation Belt Environment (RBE) model to simulate the radiation belt electrons during a geomagnetic storm. Particularly, we focus on the relative contribution of whistler mode wave-particle interactions and radial diffusion associated with rapid changes in the magnetospheric magnetic field. In our study, the RBE model obtains a realistic magnetic field from the BATS-R-US magnetosphere model at a regular, but adjustable, cadence. We simulate the storm with and without wave particle interactions, and with different frequencies for updating the magnetic field. The impacts of the wave-particle interactions, and the rapid variations in the magnetospheric magnetic field, can then be studied. Simulation results are also extracted along various satellite trajectories for direct comparison where appropriate.

Simulations of Field-Emission Electron Beams from CNT Cathodes in RF Photoinjectors

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

Mihalcea, Daniel; Faillace, Luigi; Panuganti, Harsha

2015-06-01

Average field emission currents of up to 700 mA were produced by Carbon Nano Tube (CNT) cathodes in a 1.3 GHz RF gun at Fermilab High Brightness Electron Source Lab. (HBESL). The CNT cathodes were manufactured at Xintek and tested under DC conditions at RadiaBeam. The electron beam intensity as well as the other beam properties are directly related to the time-dependent electric field at the cathode and the geometry of the RF gun. This report focuses on simulations of the electron beam generated through field-emission and the results are compared with experimental measurements. These simulations were performed with themore » time-dependent Particle In Cell (PIC) code WARP.« less

Response of a Bell–Bloom Magnetometer to a Magnetic Field of Arbitrary Direction

PubMed Central

Ding, Zhichao; Yuan, Jie; Long, Xingwu

2018-01-01

The Bell–Bloom magnetometer in response to a magnetic field of arbitrary direction is observed theoretically and experimentally. A theoretical model is built from a macroscopic view to simulate the magnetometer frequency response to an external magnetic field of arbitrary direction. Based on the simulation results, the magnetometer characteristics, including the signal phase and amplitude at resonance, the linewidth, and the magnetometer sensitivity, are analyzed, and the dependencies of these characteristics on the external magnetic field direction are obtained, which are verified by the experiment. PMID:29724059

Three-dimensional simulation of the motion of a single particle under a simulated turbulent velocity field

NASA Astrophysics Data System (ADS)

Moreno-Casas, P. A.; Bombardelli, F. A.

2015-12-01

A 3D Lagrangian particle tracking model is coupled to a 3D channel velocity field to simulate the saltation motion of a single sediment particle moving in saltation mode. The turbulent field is a high-resolution three dimensional velocity field that reproduces a by-pass transition to turbulence on a flat plate due to free-stream turbulence passing above de plate. In order to reduce computational costs, a decoupled approached is used, i.e., the turbulent flow is simulated independently from the tracking model, and then used to feed the 3D Lagrangian particle model. The simulations are carried using the point-particle approach. The particle tracking model contains three sub-models, namely, particle free-flight, a post-collision velocity and bed representation sub-models. The free-flight sub-model considers the action of the following forces: submerged weight, non-linear drag, lift, virtual mass, Magnus and Basset forces. The model also includes the effect of particle angular velocity. The post-collision velocities are obtained by applying conservation of angular and linear momentum. The complete model was validated with experimental results from literature within the sand range. Results for particle velocity time series and distribution of particle turbulent intensities are presented.

3-D MHD disk wind simulations of protostellar jets

NASA Astrophysics Data System (ADS)

Staff, Jan E.; Koning, Nico; Ouyed, Rachid; Tanaka, Kei; Tan, Jonathan C.

2016-01-01

We present the results of large scale, three-dimensional magnetohydrodynamics simulations of disk winds for different initial magnetic field configurations. The jets are followed from the source to distances, which are resolvable by HST and ALMA observations. Our simulations show that jets are heated along their length by many shocks. The mass of the protostar is a free parameter that can be inserted in the post processing of the data, and we apply the simulations to both low mass and high mass protostars. For the latter we also compute the expected diagnostics when the outflow is photoionized by the protostar. We compute the emission lines that are produced, and find excellent agreement with observations. For a one solar mass protostar, we find the jet width to be between 20 and 30 au while the maximum velocities perpendicular to the jet are found to be 100 km s-1. The initially less open magnetic field configuration simulations result in a wider, two-component jet; a cylindrically shaped outer jet surrounding a narrow and much faster, inner jet. For the initially most open magnetic field configuration the kink mode creates a narrow corkscrew-like jet without a clear Keplerian rotation profile and even regions where we observe rotation opposite to the disk (counter-rotating). This is not seen in the less open field configurations.

Mean-field approaches to the totally asymmetric exclusion process with quenched disorder and large particles

NASA Astrophysics Data System (ADS)

Shaw, Leah B.; Sethna, James P.; Lee, Kelvin H.

2004-08-01

The process of protein synthesis in biological systems resembles a one-dimensional driven lattice gas in which the particles (ribosomes) have spatial extent, covering more than one lattice site. Realistic, nonuniform gene sequences lead to quenched disorder in the particle hopping rates. We study the totally asymmetric exclusion process with large particles and quenched disorder via several mean-field approaches and compare the mean-field results with Monte Carlo simulations. Mean-field equations obtained from the literature are found to be reasonably effective in describing this system. A numerical technique is developed for computing the particle current rapidly. The mean-field approach is extended to include two-point correlations between adjacent sites. The two-point results are found to match Monte Carlo simulations more closely.

Optimal simulations of ultrasonic fields produced by large thermal therapy arrays using the angular spectrum approach

PubMed Central

Zeng, Xiaozheng; McGough, Robert J.

2009-01-01

The angular spectrum approach is evaluated for the simulation of focused ultrasound fields produced by large thermal therapy arrays. For an input pressure or normal particle velocity distribution in a plane, the angular spectrum approach rapidly computes the output pressure field in a three dimensional volume. To determine the optimal combination of simulation parameters for angular spectrum calculations, the effect of the size, location, and the numerical accuracy of the input plane on the computed output pressure is evaluated. Simulation results demonstrate that angular spectrum calculations performed with an input pressure plane are more accurate than calculations with an input velocity plane. Results also indicate that when the input pressure plane is slightly larger than the array aperture and is located approximately one wavelength from the array, angular spectrum simulations have very small numerical errors for two dimensional planar arrays. Furthermore, the root mean squared error from angular spectrum simulations asymptotically approaches a nonzero lower limit as the error in the input plane decreases. Overall, the angular spectrum approach is an accurate and robust method for thermal therapy simulations of large ultrasound phased arrays when the input pressure plane is computed with the fast nearfield method and an optimal combination of input parameters. PMID:19425640

Schaben field, Kansas: Improving performance in a Mississippian shallow-shelf carbonate

USGS Publications Warehouse

Montgomery, S.L.; Franseen, E.K.; Bhattacharya, S.; Gerlach, P.; Byrnes, A.; Guy, W.; Carr, T.R.

2000-01-01

Schaben field (Kansas), located along the northeastern shelf of the Hugoton embayment, produces from Mississippian carbonates in erosional highs immediately beneath a regional unconformity. Production comes from depths of around 4400 ft (1342 m) in partially dolomitized shelf deposits. A detailed reservoir characterization/simulation study, recently performed as part of a Department of Energy Reservoir Class Oil Field Demonstration Project, has led to important revision in explanations for observed patterns of production. Cores recovered from three new data wells identify three main facies: Spicule-rich wackestone-packstone, echinoderm wackestone/packstone/grainstone, and dolomitic mudstone-wackestone. Reservoir quality is highest in spicule-rich wackestone/packstones but is subject to a very high degree of vertical heterogeneity due to facies interbedding, silification, and variable natural fracturing. The oil reservoir is underlain by an active aquifer, which helps maintain reservoir pressure but supports significant water production. Reservoir simulation, using public-domain, PC-based software, suggests that infill drilling is an efficient approach to enhanced recovery. Recent drilling directed by simulation results has shown considerable success in improving field production rates. Results from the Schaben field demonstration project are likely to have wide application for independent oil and exploration companies in western Kansas.Schaben field (Kansas), located along the northeastern shelf of the Hugoton embayment, produces from Mississippian carbonates in erosional highs immediately beneath a regional unconformity. Production comes from depths of around 4400 ft (1342 m) in partially dolomitized shelf deposits. A detailed reservoir characterization/simulation study, recently performed as part of a Department of Energy Reservoir Class Oil Field Demonstration Project, has led to important revision in explanations for observed patterns of production. Cores recovered from three new data wells identify three main facies: spicule-rich wackestone-packstone, echinoderm wackestone/packstone/grainstone, and dolomitic mudstone-wackestone. Reservoir quality is highest in spicule-rich wackestone/packstones but is subject to a very high degree of vertical heterogeneity due to facies interbedding, silification, and variable natural fracturing. The oil reservoir is underlain by an active aquifer, which helps maintain reservoir pressure but supports significant water production. Reservoir simulation, using public-domain, PC-based software, suggests that infill drilling is an efficient approach to enhanced recovery. Recent drilling directed by simulation results has shown considerable success in improving field production rates. Results from the Schaben field demonstration project are likely to have wide application for independent oil and exploration companies in western Kansas.

Particle-in-cell simulations of asymmetric guide-field reconnection: quadrupolar structure of Hall magnetic field

NASA Astrophysics Data System (ADS)

Schmitz, R. G.; Alves, M. V.; Barbosa, M. V. G.

2017-12-01

One of the most important processes that occurs in Earth's magnetosphere is known as magnetic reconnection (MR). This process can be symmetric or asymmetric, depending basically on the plasma density and magnetic field in both sides of the current sheet. A good example of symmetric reconnection in terrestrial magnetosphere occurs in the magnetotail, where these quantities are similar on the north and south lobes. In the dayside magnetopause MR is asymmetric, since the plasma regimes and magnetic fields of magnetosheath and magnetosphere are quite different. Symmetric reconnection has some unique signatures. For example, the formation of a quadrupolar structure of Hall magnetic field and a bipolar Hall electric field that points to the center of the current sheet. The different particle motions in the presence of asymmetries change these signatures, causing the quadrupolar pattern to be distorted and forming a bipolar structure. Also, the bipolar Hall electric field is modified and gives rise to a single peak pointing toward the magnetosheat, considering an example of magnetopause reconnection. The presence of a guide-field can also distort the quadrupolar pattern, by giving a shear angle across the current sheet and altering the symmetric patterns, according to previous simulations and observations. Recently, a quadrupolar structure was observed in an asymmetric guide-field MR event using MMS (Magnetospheric Multiscale) mission data [Peng et al., JGR, 2017]. This event shows clearly that the density asymmetry and the guide-field were not sufficient to form signatures of asymmetric reconnection. Using the particle-in-cell code iPIC3D [Markidis et al, Mathematics and Computers in Simulation, 2010] with the MMS data from this event used to define input parameters, we found a quadrupolar structure of Hall magnetic field and a bipolar pattern of Hall electric field in ion scales, showing that our results are in an excellent agreement with the MMS observations. To our knowledge, this is the first time PIC simulations show this kind of results, since previous simulations have predicted bipolar pattern in the asymmetric guide-field reconnection.

Scientific results and lessons learned from an integrated crewed Mars exploration simulation at the Rio Tinto Mars analogue site

NASA Astrophysics Data System (ADS)

Orgel, Csilla; Kereszturi, Ákos; Váczi, Tamás; Groemer, Gernot; Sattler, Birgit

2014-02-01

Between 15 and 25 April 2011 in the framework of the PolAres programme of the Austrian Space Forum, a five-day field test of the Aouda.X spacesuit simulator was conducted at the Rio Tinto Mars-analogue site in southern Spain. The field crew was supported by a full-scale Mission Control Center (MCC) in Innsbruck, Austria. The field telemetry data were relayed to the MCC, enabling a Remote Science Support (RSS) team to study field data in near-real-time and adjust the flight planning in a flexible manner. We report on the experiences in the field of robotics, geophysics (Ground Penetrating Radar) and geology as well as life sciences in a simulated spaceflight operational environment. Extravehicular Activity (EVA) maps had been prepared using Google Earth and aerial images. The Rio Tinto mining area offers an excellent location for Mars analogue simulations. It is recognised as a terrestrial Mars analogue site because of the presence of jarosite and related sulphates, which have been identified by the NASA Mars Exploration Rover "Opportunity" in the El Capitan region of Meridiani Planum on Mars. The acidic, high ferric-sulphate content water of Rio Tinto is also considered as a possible analogue in astrobiology regarding the analysis of ferric sulphate related biochemical pathways and produced biomarkers. During our Mars simulation, 18 different types of soil and rock samples were collected by the spacesuit tester. The Raman results confirm the presence of minerals expected, such as jarosite, different Fe oxides and oxi-hydroxides, pyrite and complex Mg and Ca sulphates. Eight science experiments were conducted in the field. In this contribution first we list the important findings during the management and realisation of tests, and also a first summary of the scientific results. Based on these experiences suggestions for future analogue work are also summarised. We finish with recommendations for future field missions, including the preparation of the experiments, communication and data transfer - as an aid to the planning of future simulations.

Uncertainty and feasibility of dynamical downscaling for modeling tropical cyclones for storm surge simulation

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

Yang, Zhaoqing; Taraphdar, Sourav; Wang, Taiping

This paper presents a modeling study conducted to evaluate the uncertainty of a regional model in simulating hurricane wind and pressure fields, and the feasibility of driving coastal storm surge simulation using an ensemble of region model outputs produced by 18 combinations of three convection schemes and six microphysics parameterizations, using Hurricane Katrina as a test case. Simulated wind and pressure fields were compared to observed H*Wind data for Hurricane Katrina and simulated storm surge was compared to observed high-water marks on the northern coast of the Gulf of Mexico. The ensemble modeling analysis demonstrated that the regional model wasmore » able to reproduce the characteristics of Hurricane Katrina with reasonable accuracy and can be used to drive the coastal ocean model for simulating coastal storm surge. Results indicated that the regional model is sensitive to both convection and microphysics parameterizations that simulate moist processes closely linked to the tropical cyclone dynamics that influence hurricane development and intensification. The Zhang and McFarlane (ZM) convection scheme and the Lim and Hong (WDM6) microphysics parameterization are the most skillful in simulating Hurricane Katrina maximum wind speed and central pressure, among the three convection and the six microphysics parameterizations. Error statistics of simulated maximum water levels were calculated for a baseline simulation with H*Wind forcing and the 18 ensemble simulations driven by the regional model outputs. The storm surge model produced the overall best results in simulating the maximum water levels using wind and pressure fields generated with the ZM convection scheme and the WDM6 microphysics parameterization.« less

Effect of a pulsating electric field on ECR heating in the CERA-RX(C) X-ray generator

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

Balmashnov, A. A., E-mail: abalmashnov@sci.pfu.edu.ru; Kalashnikov, A. V.; Kalashnikov, V. V.

2016-03-15

3D particle-in-cell plasma simulations for the field configurations implemented in the CERA-RX(C) ECR X-ray generator (2.45 GHz) have been conducted. Dependences of the energy spectra of electrons incident on the target electrode on the amplitude and frequency of pulsations of the electric field in a megahertz range are derived. The simulation data are compared with the results of the full-scale experiment.

Full-physics 3D heterogeneous simulations of electromagnetic induction fields on level and deformed sea ice

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

Samluk, Jesse P.; Geiger, Cathleen A.; Weiss, Chester J.

In this article we explore simulated responses of electromagnetic (EM) signals relative to in situ field surveys and quantify the effects that different values of conductivity in sea ice have on the EM fields. We compute EM responses of ice types with a three-dimensional (3-D) finite-volume discretization of Maxwell's equations and present 2-D sliced visualizations of their associated EM fields at discrete frequencies. Several interesting observations result: First, since the simulator computes the fields everywhere, each gridcell acts as a receiver within the model volume, and captures the complete, coupled interactions between air, snow, sea ice and sea water asmore » a function of their conductivity; second, visualizations demonstrate how 1-D approximations near deformed ice features are violated. But the most important new finding is that changes in conductivity affect EM field response by modifying the magnitude and spatial patterns (i.e. footprint size and shape) of current density and magnetic fields. These effects are demonstrated through a visual feature we define as 'null lines'. Null line shape is affected by changes in conductivity near material boundaries as well as transmitter location. Our results encourage the use of null lines as a planning tool for better ground-truth field measurements near deformed ice types.« less

Full-physics 3D heterogeneous simulations of electromagnetic induction fields on level and deformed sea ice

DOE PAGES

Samluk, Jesse P.; Geiger, Cathleen A.; Weiss, Chester J.; ...

2015-10-01

In this article we explore simulated responses of electromagnetic (EM) signals relative to in situ field surveys and quantify the effects that different values of conductivity in sea ice have on the EM fields. We compute EM responses of ice types with a three-dimensional (3-D) finite-volume discretization of Maxwell's equations and present 2-D sliced visualizations of their associated EM fields at discrete frequencies. Several interesting observations result: First, since the simulator computes the fields everywhere, each gridcell acts as a receiver within the model volume, and captures the complete, coupled interactions between air, snow, sea ice and sea water asmore » a function of their conductivity; second, visualizations demonstrate how 1-D approximations near deformed ice features are violated. But the most important new finding is that changes in conductivity affect EM field response by modifying the magnitude and spatial patterns (i.e. footprint size and shape) of current density and magnetic fields. These effects are demonstrated through a visual feature we define as 'null lines'. Null line shape is affected by changes in conductivity near material boundaries as well as transmitter location. Our results encourage the use of null lines as a planning tool for better ground-truth field measurements near deformed ice types.« less

Thermal denaturing of mutant lysozyme with both the OPLSAA and the CHARMM force fields.

PubMed

Eleftheriou, Maria; Germain, Robert S; Royyuru, Ajay K; Zhou, Ruhong

2006-10-18

Biomolecular simulations enabled by massively parallel supercomputers such as BlueGene/L promise to bridge the gap between the currently accessible simulation time scale and the experimental time scale for many important protein folding processes. In this study, molecular dynamics simulations were carried out for both the wild-type and the mutant hen lysozyme (TRP62GLY) to study the single mutation effect on lysozyme stability and misfolding. Our thermal denaturing simulations at 400-500 K with both the OPLSAA and the CHARMM force fields show that the mutant structure is indeed much less stable than the wild-type, which is consistent with the recent urea denaturing experiment (Dobson et al. Science 2002, 295, 1719-1722; Nature 2003, 424, 783-788). Detailed results also reveal that the single mutation TRP62GLY first induces the loss of native contacts in the beta-domain region of the lysozyme protein at high temperatures, and then the unfolding process spreads into the alpha-domain region through Helix C. Even though the OPLSAA force field in general shows a more stable protein structure than does the CHARMM force field at high temperatures, the two force fields examined here display qualitatively similar results for the misfolding process, indicating that the thermal denaturing of the single mutation is robust and reproducible with various modern force fields.

A ceramic radial insulation structure for a relativistic electron beam vacuum diode.

PubMed

Xun, Tao; Yang, Hanwu; Zhang, Jiande; Liu, Zhenxiang; Wang, Yong; Zhao, Yansong

2008-06-01

For one kind of a high current diode composed of a small disk-type alumina ceramic insulator water/vacuum interface, the insulation structure was designed and experimentally investigated. According to the theories of vacuum flashover and the rules for radial insulators, a "cone-column" anode outline and the cathode shielding rings were adopted. The electrostatic field along the insulator surface was obtained by finite element analysis simulating. By adjusting the outline of the anode and reshaping the shielding rings, the electric fields were well distributed and the field around the cathode triple junction was effectively controlled. Area weighted statistical method was applied to estimate the surface breakdown field. In addition, the operating process of an accelerator based on a spiral pulse forming line (PFL) was simulated through the PSPICE software to get the waveform of charging and diode voltage. The high voltage test was carried out on a water dielectric spiral PFL accelerator with long pulse duration, and results show that the diode can work stably in 420 kV, 200 ns conditions. The experimental results agree with the theoretical and simulated results.

Theory for an order-driven disruption of the liquid state in water.

PubMed

England, Jeremy L; Park, Sanghyun; Pande, Vijay S

2008-01-28

Water is known to exhibit a number of peculiar physical properties because of the strong orientational dependence of the intermolecular hydrogen bonding interactions that dominate its liquid state. Recent full-atom simulations of water in a nanolayer between graphite plates submersed in an aqueous medium have raised the possibility of a new addition to this list of peculiarities: they show that application of a strong, uniform electric field normal to and between the plates can cause a pronounced decrease in particle density, rather than the increase expected from electrostriction theory for polarizable fluids [Vaitheeswaran et al., J. Phys. Chem. B 70, 6629 (2005)]. However, in seeming contradiction to this result, another study that simulated a range of similar systems has reported a less surprising electrostrictive increase in particle density upon application of the field [Bratko et al., J. Am. Chem. Soc. 129, 2504 (2007)]. In this work, we attempt to reconcile these conflicting simulation phenomena using a statistical mechanical lattice liquid model of water in an applied field. By solving the model using mean-field theory, we show that a field-induced transition to a markedly lower-density phase such as that observed in recent simulations is possible within a certain parameter regime, but that outside of this regime, the more conventional electrostrictive result should be obtained. Upon modifying the model to treat the case of bulk water under constant pressure in an applied field, we predict a density drop with rising field, and subsequently observe the predicted behavior in our own molecular dynamics simulations of liquid water. Our findings lead us to propose that the model considered here may be useful in a variety of contexts for describing the trade-off between orientational ordering of water molecules and their participation in the liquid phase.

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.

nZVI injection into variably saturated soils: Field and modeling study

NASA Astrophysics Data System (ADS)

Chowdhury, Ahmed I. A.; Krol, Magdalena M.; Kocur, Christopher M.; Boparai, Hardiljeet K.; Weber, Kela P.; Sleep, Brent E.; O'Carroll, Denis M.

2015-12-01

Nano-scale zero valent iron (nZVI) has been used at a number of contaminated sites over the last decade. At most of these sites, significant decreases in contaminant concentrations have resulted from the application of nZVI. However, limited work has been completed investigating nZVI field-scale mobility. In this study, a field test was combined with numerical modeling to examine nZVI reactivity along with transport properties in variably saturated soils. The field test consisted of 142 L of carboxymethyle cellulose (CMC) stabilized monometallic nZVI synthesized onsite and injected into a variably saturated zone. Periodic groundwater samples were collected from the injection well, as well as, from two monitoring wells to analyze for chlorinated solvents and other geochemistry indicators. This study showed that CMC stabilized monometallic nZVI was able to decrease tricholorethene (TCE) concentrations in groundwater by more than 99% from the historical TCE concentrations. A three dimensional, three phase, finite difference numerical simulator, (CompSim) was used to further investigate nZVI and polymer transport at the variably saturated site. The model was able to accurately predict the field observed head data without parameter fitting. In addition, the numerical simulator estimated the mass of nZVI delivered to the saturated and unsaturated zones and distinguished the nZVI phase (i.e. aqueous or attached). The simulation results showed that the injected slurry migrated radially outward from the injection well, and therefore nZVI transport was governed by injection velocity and viscosity of the injected solution. A suite of sensitivity analyses was performed to investigate the impact of different injection scenarios (e.g. different volume and injection rate) on nZVI migration. Simulation results showed that injection of a higher nZVI volume delivered more iron particles at a given distance; however, the travel distance was not proportional to the increase in volume. Moreover, simulation results showed that using a 1D transport equation to simulate nZVI migration in the subsurface may overestimate the travel distance. This is because the 1D transport equation assumes a constant velocity while pore water velocity radially decreases from the well during injection. This study suggests that on-site synthesized nZVI particles are mobile in the subsurface and that a numerical simulator can be a valuable tool for optimal design of nZVI field applications.

Simulation of magnetic island dynamics under resonant magnetic perturbation with the TEAR code and validation of the results on T-10 tokamak data

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

Ivanov, N. V.; Kakurin, A. M.

2014-10-15

Simulation of the magnetic island evolution under Resonant Magnetic Perturbation (RMP) in rotating T-10 tokamak plasma is presented with intent of TEAR code experimental validation. In the T-10 experiment chosen for simulation, the RMP consists of a stationary error field, a magnetic field of the eddy current in the resistive vacuum vessel and magnetic field of the externally applied controlled halo current in the plasma scrape-off layer (SOL). The halo-current loop consists of a rail limiter, plasma SOL, vacuum vessel, and external part of the circuit. Effects of plasma resistivity, viscosity, and RMP are taken into account in the TEARmore » code based on the two-fluid MHD approximation. Radial distribution of the magnetic flux perturbation is calculated with account of the externally applied RMP. A good agreement is obtained between the simulation results and experimental data for the cases of preprogrammed and feedback-controlled halo current in the plasma SOL.« less

Measuring implosion velocities in experiments and simulations of laser-driven cylindrical implosions on the OMEGA laser

NASA Astrophysics Data System (ADS)

Hansen, E. C.; Barnak, D. H.; Betti, R.; Campbell, E. M.; Chang, P.-Y.; Davies, J. R.; Glebov, V. Yu; Knauer, J. P.; Peebles, J.; Regan, S. P.; Sefkow, A. B.

2018-05-01

Laser-driven magnetized liner inertial fusion (MagLIF) on OMEGA involves cylindrical implosions, a preheat beam, and an applied magnetic field. Initial experiments excluded the preheat beam and magnetic field to better characterize the implosion. X-ray self-emission as measured by framing cameras was used to determine the shell trajectory. The 1D code LILAC was used to model the central region of the implosion, and results were compared to 2D simulations from the HYDRA code. Post-processing of simulation output with SPECT3D and Yorick produced synthetic x-ray images that were used to compare the simulation results with the x-ray framing camera data. Quantitative analysis shows that higher measured neutron yields correlate with higher implosion velocities. The future goal is to further analyze the x-ray images to characterize the uniformity of the implosions and apply these analysis techniques to integrated laser-driven MagLIF shots to better understand the effects of preheat and the magnetic field.

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

PubMed

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

2010-09-01

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

Simulations of extragalactic magnetic fields and of their observables

NASA Astrophysics Data System (ADS)

Vazza, F.; Brüggen, M.; Gheller, C.; Hackstein, S.; Wittor, D.; Hinz, P. M.

2017-12-01

The origin of extragalactic magnetic fields is still poorly understood. Based on a dedicated suite of cosmological magneto-hydrodynamical simulations with the ENZO code we have performed a survey of different models that may have caused present-day magnetic fields in galaxies and galaxy clusters. The outcomes of these models differ in cluster outskirts, filaments, sheets and voids and we use these simulations to find observational signatures of magnetogenesis. With these simulations, we predict the signal of extragalactic magnetic fields in radio observations of synchrotron emission from the cosmic web, in Faraday rotation, in the propagation of ultra high energy cosmic rays, in the polarized signal from fast radio bursts at cosmological distance and in spectra of distant blazars. In general, primordial scenarios in which present-day magnetic fields originate from the amplification of weak (⩽nG ) uniform seed fields result in more homogeneous and relatively easier to observe magnetic fields than astrophysical scenarios, in which present-day fields are the product of feedback processes triggered by stars and active galaxies. In the near future the best evidence for the origin of cosmic magnetic fields will most likely come from a combination of synchrotron emission and Faraday rotation observed at the periphery of large-scale structures.

Data-Driven Correlation Analysis Between Observed 3D Fatigue-Crack Path and Computed Fields from High-Fidelity, Crystal-Plasticity, Finite-Element Simulations

NASA Astrophysics Data System (ADS)

Pierson, Kyle D.; Hochhalter, Jacob D.; Spear, Ashley D.

2018-05-01

Systematic correlation analysis was performed between simulated micromechanical fields in an uncracked polycrystal and the known path of an eventual fatigue-crack surface based on experimental observation. Concurrent multiscale finite-element simulation of cyclic loading was performed using a high-fidelity representation of grain structure obtained from near-field high-energy x-ray diffraction microscopy measurements. An algorithm was developed to parameterize and systematically correlate the three-dimensional (3D) micromechanical fields from simulation with the 3D fatigue-failure surface from experiment. For comparison, correlation coefficients were also computed between the micromechanical fields and hypothetical, alternative surfaces. The correlation of the fields with hypothetical surfaces was found to be consistently weaker than that with the known crack surface, suggesting that the micromechanical fields of the cyclically loaded, uncracked microstructure might provide some degree of predictiveness for microstructurally small fatigue-crack paths, although the extent of such predictiveness remains to be tested. In general, gradients of the field variables exhibit stronger correlations with crack path than the field variables themselves. Results from the data-driven approach implemented here can be leveraged in future model development for prediction of fatigue-failure surfaces (for example, to facilitate univariate feature selection required by convolution-based models).

Molecular dynamics simulations of fluid cyclopropane with MP2/CBS-fitted intermolecular interaction potentials

NASA Astrophysics Data System (ADS)

Ho, Yen-Ching; Wang, Yi-Siang; Chao, Sheng D.

2017-08-01

Modeling fluid cycloalkanes with molecular dynamics simulations has proven to be a very challenging task partly because of lacking a reliable force field based on quantum chemistry calculations. In this paper, we construct an ab initio force field for fluid cyclopropane using the second-order Møller-Plesset perturbation theory. We consider 15 conformers of the cyclopropane dimer for the orientation sampling. Single-point energies at important geometries are calibrated by the coupled cluster with single, double, and perturbative triple excitation method. Dunning's correlation consistent basis sets (up to aug-cc-pVTZ) are used in extrapolating the interaction energies at the complete basis set limit. The force field parameters in a 9-site Lennard-Jones model are regressed by the calculated interaction energies without using empirical data. With this ab initio force field, we perform molecular dynamics simulations of fluid cyclopropane and calculate both the structural and dynamical properties. We compare the simulation results with those using an empirical force field and obtain a quantitative agreement for the detailed atom-wise radial distribution functions. The experimentally observed gross radial distribution function (extracted from the neutron scattering measurements) is well reproduced in our simulation. Moreover, the calculated self-diffusion coefficients and shear viscosities are in good agreement with the experimental data over a wide range of thermodynamic conditions. To the best of our knowledge, this is the first ab initio force field which is capable of competing with empirical force fields for simulating fluid cyclopropane.

Magnetohydrodynamic Modeling of Solar Coronal Dynamics with an Initial Non-force-free Magnetic Field

NASA Astrophysics Data System (ADS)

Prasad, A.; Bhattacharyya, R.; Kumar, Sanjay

2017-05-01

The magnetic fields in the solar corona are generally neither force-free nor axisymmetric and have complex dynamics that are difficult to characterize. Here we simulate the topological evolution of solar coronal magnetic field lines (MFLs) using a magnetohydrodynamic model. The simulation is initialized with a non-axisymmetric non-force-free magnetic field that best correlates with the observed vector magnetograms of solar active regions (ARs). To focus on these ideas, simulations are performed for the flaring AR 11283 noted for its complexity and well-documented dynamics. The simulated dynamics develops as the initial Lorentz force pushes the plasma and facilitates successive magnetic reconnections at the two X-type null lines present in the initial field. Importantly, the simulation allows for the spontaneous development of mass flow, unique among contemporary works, that preferentially reconnects field lines at one of the X-type null lines. Consequently, a flux rope consisting of low-lying twisted MFLs, which approximately traces the major polarity inversion line, undergoes an asymmetric monotonic rise. The rise is attributed to a reduction in the magnetic tension force at the region overlying the rope, resulting from the reconnection. A monotonic rise of the rope is in conformity with the standard scenario of flares. Importantly, the simulated dynamics leads to bifurcations of the flux rope, which, being akin to the observed filament bifurcation in AR 11283, establishes the appropriateness of the initial field in describing ARs.

Magnetohydrodynamic Modeling of Solar Coronal Dynamics with an Initial Non-force-free Magnetic Field

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

Prasad, A.; Bhattacharyya, R.; Kumar, Sanjay

The magnetic fields in the solar corona are generally neither force-free nor axisymmetric and have complex dynamics that are difficult to characterize. Here we simulate the topological evolution of solar coronal magnetic field lines (MFLs) using a magnetohydrodynamic model. The simulation is initialized with a non-axisymmetric non-force-free magnetic field that best correlates with the observed vector magnetograms of solar active regions (ARs). To focus on these ideas, simulations are performed for the flaring AR 11283 noted for its complexity and well-documented dynamics. The simulated dynamics develops as the initial Lorentz force pushes the plasma and facilitates successive magnetic reconnections atmore » the two X-type null lines present in the initial field. Importantly, the simulation allows for the spontaneous development of mass flow, unique among contemporary works, that preferentially reconnects field lines at one of the X-type null lines. Consequently, a flux rope consisting of low-lying twisted MFLs, which approximately traces the major polarity inversion line, undergoes an asymmetric monotonic rise. The rise is attributed to a reduction in the magnetic tension force at the region overlying the rope, resulting from the reconnection. A monotonic rise of the rope is in conformity with the standard scenario of flares. Importantly, the simulated dynamics leads to bifurcations of the flux rope, which, being akin to the observed filament bifurcation in AR 11283, establishes the appropriateness of the initial field in describing ARs.« less

Simulations of Emerging Magnetic Flux. II. The Formation of Unstable Coronal Flux Ropes and the Initiation of Coronal Mass Ejections

NASA Technical Reports Server (NTRS)

Leake, James E.; Linton, Mark G.; Antiochos, Spiro K.

2014-01-01

We present results from three-dimensional magnetohydrodynamic simulations of the emergence of a twisted convection zone flux tube into a pre-existing coronal dipole field. As in previous simulations, following the partial emergence of the sub-surface flux into the corona, a combination of vortical motions and internal magnetic reconnection forms a coronal flux rope. Then, in the simulations presented here, external reconnection between the emerging field and the pre-existing dipole coronal field allows further expansion of the coronal flux rope into the corona. After sufficient expansion, internal reconnection occurs beneath the coronal flux rope axis, and the flux rope erupts up to the top boundary of the simulation domain (approximately 36 Mm above the surface).We find that the presence of a pre-existing field, orientated in a direction to facilitate reconnection with the emerging field, is vital to the fast rise of the coronal flux rope. The simulations shown in this paper are able to self-consistently create many of the surface and coronal signatures used by coronal mass ejection (CME) models. These signatures include surface shearing and rotational motions, quadrupolar geometry above the surface, central sheared arcades reconnecting with oppositely orientated overlying dipole fields, the formation of coronal flux ropes underlying potential coronal field, and internal reconnection which resembles the classical flare reconnection scenario. This suggests that proposed mechanisms for the initiation of a CME, such as "magnetic breakout," are operating during the emergence of new active regions.

Particle Acceleration in a Statistically Modeled Solar Active-Region Corona

NASA Astrophysics Data System (ADS)

Toutounzi, A.; Vlahos, L.; Isliker, H.; Dimitropoulou, M.; Anastasiadis, A.; Georgoulis, M.

2013-09-01

Elaborating a statistical approach to describe the spatiotemporally intermittent electric field structures formed inside a flaring solar active region, we investigate the efficiency of such structures in accelerating charged particles (electrons). The large-scale magnetic configuration in the solar atmosphere responds to the strong turbulent flows that convey perturbations across the active region by initiating avalanche-type processes. The resulting unstable structures correspond to small-scale dissipation regions hosting strong electric fields. Previous research on particle acceleration in strongly turbulent plasmas provides a general framework for addressing such a problem. This framework combines various electromagnetic field configurations obtained by magnetohydrodynamical (MHD) or cellular automata (CA) simulations, or by employing a statistical description of the field's strength and configuration with test particle simulations. Our objective is to complement previous work done on the subject. As in previous efforts, a set of three probability distribution functions describes our ad-hoc electromagnetic field configurations. In addition, we work on data-driven 3D magnetic field extrapolations. A collisional relativistic test-particle simulation traces each particle's guiding center within these configurations. We also find that an interplay between different electron populations (thermal/non-thermal, ambient/injected) in our simulations may also address, via a re-acceleration mechanism, the so called `number problem'. Using the simulated particle-energy distributions at different heights of the cylinder we test our results against observations, in the framework of the collisional thick target model (CTTM) of solar hard X-ray (HXR) emission. The above work is supported by the Hellenic National Space Weather Research Network (HNSWRN) via the THALIS Programme.

Filamentary flow and magnetic geometry in evolving cluster-forming molecular cloud clumps

NASA Astrophysics Data System (ADS)

Klassen, Mikhail; Pudritz, Ralph E.; Kirk, Helen

2017-02-01

We present an analysis of the relationship between the orientation of magnetic fields and filaments that form in 3D magnetohydrodynamic simulations of cluster-forming, turbulent molecular cloud clumps. We examine simulated cloud clumps with size scales of L ˜ 2-4 pc and densities of n ˜ 400-1000 cm-3 with Alfvén Mach numbers near unity. We simulated two cloud clumps of different masses, one in virial equilibrium, the other strongly gravitationally bound, but with the same initial turbulent velocity field and similar mass-to-flux ratio. We apply various techniques to analyse the filamentary and magnetic structure of the resulting cloud, including the DISPERSE filament-finding algorithm in 3D. The largest structure that forms is a 1-2 parsec-long filament, with smaller connecting sub-filaments. We find that our simulated clouds, wherein magnetic forces and turbulence are comparable, coherent orientation of the magnetic field depends on the virial parameter. Sub-virial clumps undergo strong gravitational collapse and magnetic field lines are dragged with the accretion flow. We see evidence of filament-aligned flow and accretion flow on to the filament in the sub-virial cloud. Magnetic fields oriented more parallel in the sub-virial cloud and more perpendicular in the denser, marginally bound cloud. Radiative feedback from a 16 M⊙ star forming in a cluster in one of our simulation's ultimately results in the destruction of the main filament, the formation of an H II region, and the sweeping up of magnetic fields within an expanding shell at the edges of the H II region.

Radiation doses in volume-of-interest breast computed tomography—A Monte Carlo simulation study

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

Lai, Chao-Jen, E-mail: cjlai3711@gmail.com; Zhong, Yuncheng; Yi, Ying

2015-06-15

Purpose: Cone beam breast computed tomography (breast CT) with true three-dimensional, nearly isotropic spatial resolution has been developed and investigated over the past decade to overcome the problem of lesions overlapping with breast anatomical structures on two-dimensional mammographic images. However, the ability of breast CT to detect small objects, such as tissue structure edges and small calcifications, is limited. To resolve this problem, the authors proposed and developed a volume-of-interest (VOI) breast CT technique to image a small VOI using a higher radiation dose to improve that region’s visibility. In this study, the authors performed Monte Carlo simulations to estimatemore » average breast dose and average glandular dose (AGD) for the VOI breast CT technique. Methods: Electron–Gamma-Shower system code-based Monte Carlo codes were used to simulate breast CT. The Monte Carlo codes estimated were validated using physical measurements of air kerma ratios and point doses in phantoms with an ion chamber and optically stimulated luminescence dosimeters. The validated full cone x-ray source was then collimated to simulate half cone beam x-rays to image digital pendant-geometry, hemi-ellipsoidal, homogeneous breast phantoms and to estimate breast doses with full field scans. 13-cm in diameter, 10-cm long hemi-ellipsoidal homogeneous phantoms were used to simulate median breasts. Breast compositions of 25% and 50% volumetric glandular fractions (VGFs) were used to investigate the influence on breast dose. The simulated half cone beam x-rays were then collimated to a narrow x-ray beam with an area of 2.5 × 2.5 cm{sup 2} field of view at the isocenter plane and to perform VOI field scans. The Monte Carlo results for the full field scans and the VOI field scans were then used to estimate the AGD for the VOI breast CT technique. Results: The ratios of air kerma ratios and dose measurement results from the Monte Carlo simulation to those from the physical measurements were 0.97 ± 0.03 and 1.10 ± 0.13, respectively, indicating that the accuracy of the Monte Carlo simulation was adequate. The normalized AGD with VOI field scans was substantially reduced by a factor of about 2 over the VOI region and by a factor of 18 over the entire breast for both 25% and 50% VGF simulated breasts compared with the normalized AGD with full field scans. The normalized AGD for the VOI breast CT technique can be kept the same as or lower than that for a full field scan with the exposure level for the VOI field scan increased by a factor of as much as 12. Conclusions: The authors’ Monte Carlo estimates of normalized AGDs for the VOI breast CT technique show that this technique can be used to markedly increase the dose to the breast and thus the visibility of the VOI region without increasing the dose to the breast. The results of this investigation should be helpful for those interested in using VOI breast CT technique to image small calcifications with dose concern.« less

Radiation doses in volume-of-interest breast computed tomography—A Monte Carlo simulation study

PubMed Central

Lai, Chao-Jen; Zhong, Yuncheng; Yi, Ying; Wang, Tianpeng; Shaw, Chris C.

2015-01-01

Purpose: Cone beam breast computed tomography (breast CT) with true three-dimensional, nearly isotropic spatial resolution has been developed and investigated over the past decade to overcome the problem of lesions overlapping with breast anatomical structures on two-dimensional mammographic images. However, the ability of breast CT to detect small objects, such as tissue structure edges and small calcifications, is limited. To resolve this problem, the authors proposed and developed a volume-of-interest (VOI) breast CT technique to image a small VOI using a higher radiation dose to improve that region’s visibility. In this study, the authors performed Monte Carlo simulations to estimate average breast dose and average glandular dose (AGD) for the VOI breast CT technique. Methods: Electron–Gamma-Shower system code-based Monte Carlo codes were used to simulate breast CT. The Monte Carlo codes estimated were validated using physical measurements of air kerma ratios and point doses in phantoms with an ion chamber and optically stimulated luminescence dosimeters. The validated full cone x-ray source was then collimated to simulate half cone beam x-rays to image digital pendant-geometry, hemi-ellipsoidal, homogeneous breast phantoms and to estimate breast doses with full field scans. 13-cm in diameter, 10-cm long hemi-ellipsoidal homogeneous phantoms were used to simulate median breasts. Breast compositions of 25% and 50% volumetric glandular fractions (VGFs) were used to investigate the influence on breast dose. The simulated half cone beam x-rays were then collimated to a narrow x-ray beam with an area of 2.5 × 2.5 cm2 field of view at the isocenter plane and to perform VOI field scans. The Monte Carlo results for the full field scans and the VOI field scans were then used to estimate the AGD for the VOI breast CT technique. Results: The ratios of air kerma ratios and dose measurement results from the Monte Carlo simulation to those from the physical measurements were 0.97 ± 0.03 and 1.10 ± 0.13, respectively, indicating that the accuracy of the Monte Carlo simulation was adequate. The normalized AGD with VOI field scans was substantially reduced by a factor of about 2 over the VOI region and by a factor of 18 over the entire breast for both 25% and 50% VGF simulated breasts compared with the normalized AGD with full field scans. The normalized AGD for the VOI breast CT technique can be kept the same as or lower than that for a full field scan with the exposure level for the VOI field scan increased by a factor of as much as 12. Conclusions: The authors’ Monte Carlo estimates of normalized AGDs for the VOI breast CT technique show that this technique can be used to markedly increase the dose to the breast and thus the visibility of the VOI region without increasing the dose to the breast. The results of this investigation should be helpful for those interested in using VOI breast CT technique to image small calcifications with dose concern. PMID:26127058

Design and Simulation of a Spin Rotator for Longitudinal Field Measurements in the Low Energy Muons Spectrometer

NASA Astrophysics Data System (ADS)

Salman, Z.; Prokscha, T.; Keller, P.; Morenzoni, E.; Saadaoui, H.; Sedlak, K.; Shiroka, T.; Sidorov, S.; Suter, A.; Vrankovic, V.; Weber, H.-P.

We usedGeant4 to accurately model the low energy muons (LEM) beam line, including scattering due to the 10-nm thin carbon foil in the trigger detector. Simulations of the beam line transmission give excellent agreement with experimental results for beam energies higher than ∼ 12keV.We use these simulations to design and model the operation of a spin rotator for the LEM spectrometer, which will enable longitudinal field measurements in the near future.

Simulation of scenario earthquake influenced field by using GIS

USGS Publications Warehouse

Zuo, H.-Q.; Xie, L.-L.; Borcherdt, R.D.

1999-01-01

The method for estimating the site effect on ground motion specified by Borcherdt (1994a, 1994b) is briefly introduced in the paper. This method and the detail geological data and site classification data in San Francisco bay area of California, the United States, are applied to simulate the influenced field of scenario earthquake by GIS technology, and the software for simulating has been drawn up. The paper is a partial result of cooperative research project between China Seismological Bureau and US Geological Survey.

Design, simulation and evaluation of uniform magnetic field systems for head-free eye movement recordings with scleral search coils.

PubMed

Eibenberger, Karin; Eibenberger, Bernhard; Rucci, Michele

2016-08-01

The precise measurement of eye movements is important for investigating vision, oculomotor control and vestibular function. The magnetic scleral search coil technique is one of the most precise measurement techniques for recording eye movements with very high spatial (≈ 1 arcmin) and temporal (>kHz) resolution. The technique is based on measuring voltage induced in a search coil through a large magnetic field. This search coil is embedded in a contact lens worn by a human subject. The measured voltage is in direct relationship to the orientation of the eye in space. This requires a magnetic field with a high homogeneity in the center, since otherwise the field inhomogeneity would give the false impression of a rotation of the eye due to a translational movement of the head. To circumvent this problem, a bite bar typically restricts head movement to a minimum. However, the need often emerges to precisely record eye movements under natural viewing conditions. To this end, one needs a uniform magnetic field that is uniform over a large area. In this paper, we present the numerical and finite element simulations of the magnetic flux density of different coil geometries that could be used for search coil recordings. Based on the results, we built a 2.2 × 2.2 × 2.2 meter coil frame with a set of 3 × 4 coils to generate a 3D magnetic field and compared the measured flux density with our simulation results. In agreement with simulation results, the system yields a highly uniform field enabling high-resolution recordings of eye movements.

Numerical Simulation of nZVI at the Field Scale

NASA Astrophysics Data System (ADS)

Chowdhury, A. I.; Krol, M.; Sleep, B. E.; O'Carroll, D. M.

2014-12-01

Nano-scale zero valent iron (nZVI) has been used at a number of contaminated sites over the last decade. At most of these sites, significant decreases in contaminant concentrations have resulted from the application of nZVI. However, limited work has been completed investigating nZVI mobility at the field-scale. In this study a three dimensional, three phase, finite difference numerical simulator (CompSim) was used to simulate nZVI and polymer transport in a variably saturated site. The model was able to accurately predict the field observed head data without parameter fitting. In addition, the numerical simulator estimated the amount of nZVI delivered to the saturated and unsaturated zones as well as the phase of nZVI (i.e., attached or aqueous phase). The simulation results showed that the injected slurry migrated radially outward from the injection well, and therefore nZVI transport was governed by injection velocity as well as viscosity of the injected solution. A suite of sensitivity analyses was performed to investigate the impact of different injection scenarios (e.g. different volume and injection rate) on nZVI migration. Simulation results showed that injection of a higher volume of nZVI delivered more iron particles at a given distance; however, not necessarily to a greater distance proportionate to the increase in volume. This study suggests that on-site synthesized nZVI particles are mobile in the subsurface and the numerical simulator can be a valuable tool for optimum design of nZVI applications.

Particle-in-cell simulations of Hall plasma thrusters

NASA Astrophysics Data System (ADS)

Miranda, Rodrigo; Ferreira, Jose Leonardo; Martins, Alexandre

2016-07-01

Hall plasma thrusters can be modelled using particle-in-cell (PIC) simulations. In these simulations, the plasma is described by a set of equations which represent a coupled system of charged particles and electromagnetic fields. The fields are computed using a spatial grid (i.e., a discretization in space), whereas the particles can move continuously in space. Briefly, the particle and fields dynamics are computed as follows. First, forces due to electric and magnetic fields are employed to calculate the velocities and positions of particles. Next, the velocities and positions of particles are used to compute the charge and current densities at discrete positions in space. Finally, these densities are used to solve the electromagnetic field equations in the grid, which are interpolated at the position of the particles to obtain the acting forces, and restart this cycle. We will present numerical simulations using software for PIC simulations to study turbulence, wave and instabilities that arise in Hall plasma thrusters. We have sucessfully reproduced a numerical simulation of a SPT-100 Hall thruster using a two-dimensional (2D) model. In addition, we are developing a 2D model of a cylindrical Hall thruster. The results of these simulations will contribute to improve the performance of plasma thrusters to be used in Cubesats satellites currenty in development at the Plasma Laboratory at University of Brasília.

Effects of in-plane magnetic field on the transport of 2D electron vortices in non-uniform plasmas

NASA Astrophysics Data System (ADS)

Angus, Justin; Richardson, Andrew; Schumer, Joseph; Pulsed Power Team

2015-11-01

The formation of electron vortices in current-carrying plasmas is observed in 2D particle-in-cell (PIC) simulations of the plasma-opening switch. In the presence of a background density gradient in Cartesian systems, vortices drift in the direction found by crossing the magnetic field with the background density gradient as a result of the Hall effect. However, most of the 2D simulations where electron vortices are seen and studied only allow for in-plane currents and thus only an out-of-plane magnetic field. Here we present results of numerical simulations of 2D, seeded electron vortices in an inhomogeneous background using the generalized 2D electron-magneto-hydrodynamic model that additionally allows for in-plane components of the magnetic field. By seeding vortices with a varying axial component of the velocity field, so that the vortex becomes a corkscrew, it is found that a pitch angle of around 20 degrees is sufficient to completely prevent the vortex from propagating due to the Hall effect for typical plasma parameters. This work is supported by the NRL Base Program.

Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom.

PubMed

Schappals, Michael; Mecklenfeld, Andreas; Kröger, Leif; Botan, Vitalie; Köster, Andreas; Stephan, Simon; García, Edder J; Rutkai, Gabor; Raabe, Gabriele; Klein, Peter; Leonhard, Kai; Glass, Colin W; Lenhard, Johannes; Vrabec, Jadran; Hasse, Hans

2017-09-12

Thermodynamic properties are often modeled by classical force fields which describe the interactions on the atomistic scale. Molecular simulations are used for retrieving thermodynamic data from such models, and many simulation techniques and computer codes are available for that purpose. In the present round robin study, the following fundamental question is addressed: Will different user groups working with different simulation codes obtain coinciding results within the statistical uncertainty of their data? A set of 24 simple simulation tasks is defined and solved by five user groups working with eight molecular simulation codes: DL_POLY, GROMACS, IMC, LAMMPS, ms2, NAMD, Tinker, and TOWHEE. Each task consists of the definition of (1) a pure fluid that is described by a force field and (2) the conditions under which that property is to be determined. The fluids are four simple alkanes: ethane, propane, n-butane, and iso-butane. All force fields consider internal degrees of freedom: OPLS, TraPPE, and a modified OPLS version with bond stretching vibrations. Density and potential energy are determined as a function of temperature and pressure on a grid which is specified such that all states are liquid. The user groups worked independently and reported their results to a central instance. The full set of results was disclosed to all user groups only at the end of the study. During the study, the central instance gave only qualitative feedback. The results reveal the challenges of carrying out molecular simulations. Several iterations were needed to eliminate gross errors. For most simulation tasks, the remaining deviations between the results of the different groups are acceptable from a practical standpoint, but they are often outside of the statistical errors of the individual simulation data. However, there are also cases where the deviations are unacceptable. This study highlights similarities between computer experiments and laboratory experiments, which are both subject not only to statistical error but also to systematic error.

A New Scheme for the Simulation of Microscale Flow and Dispersion in Urban Areas by Coupling Large-Eddy Simulation with Mesoscale Models

NASA Astrophysics Data System (ADS)

Li, Haifeng; Cui, Guixiang; Zhang, Zhaoshun

2018-04-01

A coupling scheme is proposed for the simulation of microscale flow and dispersion in which both the mesoscale field and small-scale turbulence are specified at the boundary of a microscale model. The small-scale turbulence is obtained individually in the inner and outer layers by the transformation of pre-computed databases, and then combined in a weighted sum. Validation of the results of a flow over a cluster of model buildings shows that the inner- and outer-layer transition height should be located in the roughness sublayer. Both the new scheme and the previous scheme are applied in the simulation of the flow over the central business district of Oklahoma City (a point source during intensive observation period 3 of the Joint Urban 2003 experimental campaign), with results showing that the wind speed is well predicted in the canopy layer. Compared with the previous scheme, the new scheme improves the prediction of the wind direction and turbulent kinetic energy (TKE) in the canopy layer. The flow field influences the scalar plume in two ways, i.e. the averaged flow field determines the advective flux and the TKE field determines the turbulent flux. Thus, the mean, root-mean-square and maximum of the concentration agree better with the observations with the new scheme. These results indicate that the new scheme is an effective means of simulating the complex flow and dispersion in urban canopies.

Hubble Space Telescope scale 3D simulations of MHD disc winds: a rotating two-component jet structure

NASA Astrophysics Data System (ADS)

Staff, J. E.; Koning, N.; Ouyed, R.; Thompson, A.; Pudritz, R. E.

2015-02-01

We present the results of large scale, three-dimensional magnetohydrodynamics simulations of disc winds for different initial magnetic field configurations. The jets are followed from the source to 90 au scale, which covers several pixels of Hubble Space Telescope images of nearby protostellar jets. Our simulations show that jets are heated along their length by many shocks. We compute the emission lines that are produced, and find excellent agreement with observations. The jet width is found to be between 20 and 30 au while the maximum velocities perpendicular to the jet are found to be up to above 100 km s-1. The initially less open magnetic field configuration simulations result in a wider, two-component jet; a cylindrically shaped outer jet surrounding a narrow and much faster, inner jet. These simulations preserve the underlying Keplerian rotation profile of the inner jet to large distances from the source. However, for the initially most open magnetic field configuration the kink mode creates a narrow corkscrew-like jet without a clear Keplerian rotation profile and even regions where we observe rotation opposite to the disc (counter-rotating). The RW Aur jet is narrow, indicating that the disc field in that case is very open meaning the jet can contain a counter-rotating component that we suggest explains why observations of rotation in this jet have given confusing results. Thus magnetized disc winds from underlying Keplerian discs can develop rotation profiles far down the jet that is not Keplerian.

The Distant Tail at 200 R(sub E): Comparison Between Geotail Observations and the Results from a Global Magnetohydrodynamic Simulation

NASA Technical Reports Server (NTRS)

Berchem, J.; Raeder, J.; Ashour-Abdalla, M.; Frank, L. A.; Paterson, W. R.; Ackerson, K. L.; Kokubun, S.; Yamamoto, T.; Lepping, R. P.

1998-01-01

This paper reports a comparison between Geotail observations of plasmas and magnetic fields at 200 R(sub E) in the Earth's magnetotail with results from a time-dependent, global magnetohydrodynamic simulation of the interaction of the solar wind with the magnetosphere. The study focuses on observations from July 7, 1993, during which the Geotail spacecraft crossed the distant tail magnetospheric boundary several times while the interplanetary magnetic field (IMF) was predominantly northward and was marked by slow rotations of its clock angle. Simultaneous IMP 8 observations of solar wind ions and the IMF were used as driving input for the MHD simulation, and the resulting time series were compared directly with those from the Geotail spacecraft. The very good agreement found provided the basis for an investigation of the response of the distant tail associated with the clock angle of the IMF. Results from the simulation show that the stresses imposed by the draping of magnetosheath field lines and the asymmetric removal of magnetic flux tailward of the cusps altered considerably the shape of the distant tail as the solar wind discontinuities convected downstream of Earth. As a result, the cross section of the distant tail was considerably flattened along the direction perpendicular to the IMF clock angle, the direction of the neutral sheet following that of the IMF. The simulation also revealed that the combined action of magnetic reconnection and the slow rotation of the IMF clock angle led to a braiding of the distant tail's magnetic field lines along the axis of the tail, with the plane of the braid lying in the direction of the IMF.

Numerical simulations of motion-insensitive diffusion imaging based on the distant dipolar field effects.

PubMed

Lin, Tao; Sun, Huijun; Chen, Zhong; You, Rongyi; Zhong, Jianhui

2007-12-01

Diffusion weighting in MRI is commonly achieved with the pulsed-gradient spin-echo (PGSE) method. When combined with spin-warping image formation, this method often results in ghosts due to the sample's macroscopic motion. It has been shown experimentally (Kennedy and Zhong, MRM 2004;52:1-6) that these motion artifacts can be effectively eliminated by the distant dipolar field (DDF) method, which relies on the refocusing of spatially modulated transverse magnetization by the DDF within the sample itself. In this report, diffusion-weighted images (DWIs) using both DDF and PGSE methods in the presence of macroscopic sample motion were simulated. Numerical simulation results quantify the dependence of signals in DWI on several key motion parameters and demonstrate that the DDF DWIs are much less sensitive to macroscopic sample motion than the traditional PGSE DWIs. The results also show that the dipolar correlation distance (d(c)) can alter contrast in DDF DWIs. The simulated results are in good agreement with the experimental results reported previously.

Monte Carlo simulations of particle acceleration at oblique shocks: Including cross-field diffusion

NASA Technical Reports Server (NTRS)

Baring, M. G.; Ellison, D. C.; Jones, F. C.

1995-01-01

The Monte Carlo technique of simulating diffusive particle acceleration at shocks has made spectral predictions that compare extremely well with particle distributions observed at the quasi-parallel region of the earth's bow shock. The current extension of this work to compare simulation predictions with particle spectra at oblique interplanetary shocks has required the inclusion of significant cross-field diffusion (strong scattering) in the simulation technique, since oblique shocks are intrinsically inefficient in the limit of weak scattering. In this paper, we present results from the method we have developed for the inclusion of cross-field diffusion in our simulations, namely model predictions of particle spectra downstream of oblique subluminal shocks. While the high-energy spectral index is independent of the shock obliquity and the strength of the scattering, the latter is observed to profoundly influence the efficiency of injection of cosmic rays into the acceleration process.

Results of Small-scale Solid Rocket Combustion Simulator testing at Marshall Space Flight Center

NASA Technical Reports Server (NTRS)

Goldberg, Benjamin E.; Cook, Jerry

1993-01-01

The Small-scale Solid Rocket Combustion Simulator (SSRCS) program was established at the Marshall Space Flight Center (MSFC), and used a government/industry team consisting of Hercules Aerospace Corporation, Aerotherm Corporation, United Technology Chemical Systems Division, Thiokol Corporation and MSFC personnel to study the feasibility of simulating the combustion species, temperatures and flow fields of a conventional solid rocket motor (SRM) with a versatile simulator system. The SSRCS design is based on hybrid rocket motor principles. The simulator uses a solid fuel and a gaseous oxidizer. Verification of the feasibility of a SSRCS system as a test bed was completed using flow field and system analyses, as well as empirical test data. A total of 27 hot firings of a subscale SSRCS motor were conducted at MSFC. Testing of the Small-scale SSRCS program was completed in October 1992. This paper, a compilation of reports from the above team members and additional analysis of the instrumentation results, will discuss the final results of the analyses and test programs.

Experimental investigation of the visual field dependency in the erect and supine positions

NASA Technical Reports Server (NTRS)

Lichtenstein, J. H.; Saucer, R. T.

1972-01-01

The increasing utilization of simulators in many fields, in addition to aeronautics and space, requires the efficient use of these devices. It seemed that personnel highly influenced by the visual scene would make desirable subjects, particularly for those simulators without sufficient motion cues. In order to evaluate this concept, some measure of the degree of influence of the visual field on the subject in necessary. As part of this undertaking, 37 male and female subjects, including eight test pilots, were tested for their visual field dependency or independency. A version of Witkin's rod and frame apparatus was used for the tests. The results showed that nearly all the test subjects exhibited some degree of field dependency, the degree varying from very high field dependency to nearly zero field dependency in a normal distribution. The results for the test pilots were scattered throughout a range similar to the results for the bulk of male subjects. The few female subjects exhibited a higher field dependency than the male subjects. The male subjects exhibited a greater field dependency in the supine position than in the erect position, whereas the field dependency of the female subjects changed only slightly.

A Review of Numerical Simulation and Analytical Modeling for Medical Devices Safety in MRI

PubMed Central

Kabil, J.; Belguerras, L.; Trattnig, S.; Pasquier, C.; Missoffe, A.

2016-01-01

Summary Objectives To review past and present challenges and ongoing trends in numerical simulation for MRI (Magnetic Resonance Imaging) safety evaluation of medical devices. Methods A wide literature review on numerical and analytical simulation on simple or complex medical devices in MRI electromagnetic fields shows the evolutions through time and a growing concern for MRI safety over the years. Major issues and achievements are described, as well as current trends and perspectives in this research field. Results Numerical simulation of medical devices is constantly evolving, supported by calculation methods now well-established. Implants with simple geometry can often be simulated in a computational human model, but one issue remaining today is the experimental validation of these human models. A great concern is to assess RF heating on implants too complex to be traditionally simulated, like pacemaker leads. Thus, ongoing researches focus on alternative hybrids methods, both numerical and experimental, with for example a transfer function method. For the static field and gradient fields, analytical models can be used for dimensioning simple implants shapes, but limited for complex geometries that cannot be studied with simplifying assumptions. Conclusions Numerical simulation is an essential tool for MRI safety testing of medical devices. The main issues remain the accuracy of simulations compared to real life and the studies of complex devices; but as the research field is constantly evolving, some promising ideas are now under investigation to take up the challenges. PMID:27830244

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

Sanjeewa, Hakmana; He Xiaochun; Cleven, Christopher

The Muon charge ratio at the Earth's surface has been studied with a Geant4 based simulation for two different geomagnetic locations: Atlanta and Lynn Lake. The simulation results are shown in excellent agreement with the data from NMSU-WIZARD/CAPRICE and BESS experiments at Lynn Lake, At low momentum, ground level muon charge ratios show latitude dependent geomagnetic effects for both Atlanta and Lynn Lake from the simulation. The simulated charge ratio is 1.20 {+-} 0.05 (without geomagnetic field), 1.12 {+-} 0.05 (with geomagnetic field) for Atlanta and 1.22 {+-} 0.04 (with geomagnetic field) for Lynn Lake. These types of studies aremore » very important for analyzing secondary cosmic ray muon flux distribution at Earth's surface and can be used to evaluate the parameter of atmospheric neutrino oscillations.« less

Attempts to Simulate Anisotropies of Solar Wind Fluctuations Using MHD with a Turning Magnetic Field

NASA Technical Reports Server (NTRS)

Ghosh, Sanjoy; Roberts, D. Aaron

2010-01-01

We examine a "two-component" model of the solar wind to see if any of the observed anisotropies of the fields can be explained in light of the need for various quantities, such as the magnetic minimum variance direction, to turn along with the Parker spiral. Previous results used a 3-D MHD spectral code to show that neither Q2D nor slab-wave components will turn their wave vectors in a turning Parker-like field, and that nonlinear interactions between the components are required to reproduce observations. In these new simulations we use higher resolution in both decaying and driven cases, and with and without a turning background field, to see what, if any, conditions lead to variance anisotropies similar to observations. We focus especially on the middle spectral range, and not the energy-containing scales, of the simulation for comparison with the solar wind. Preliminary results have shown that it is very difficult to produce the required variances with a turbulent cascade.

Study of transport phenomena in laser-driven, non- equilibrium plasmas in the presence of external magnetic fields

NASA Astrophysics Data System (ADS)

Kemp, G. Elijah; Mariscal, D. A.; Williams, G. J.; Blue, B. E.; Colvin, J. D.; Fears, T. M.; Kerr, S. M.; May, M. J.; Moody, J. D.; Strozzi, D. J.; Lefevre, H. J.; Klein, S. R.; Kuranz, C. C.; Manuel, M. J.-E.; Gautier, D. C.; Montgomery, D. S.

2017-10-01

We present experimental and simulation results from a study of thermal transport inhibition in laser-driven, mid-Z, non-equilibrium plasmas in the presence external magnetic fields. The experiments were performed at the Jupiter Laser Facility at LLNL, where x-ray spectroscopy, proton radiography, and Brillouin backscatter data were simultaneously acquired from sub-critical-density, Ti-doped silica aerogel foams driven by a 2 ω laser at 5 ×1014 W /cm2 . External B-field strengths up to 20 T (aligned antiparallel to the laser propagation axis) were provided by a capacitor-bank-driven Helmholtz coil. Pre-shot simulations with Hydra, a radiation-magnetohydrodyanmics code, showed increasing electron plasma temperature with increasing B-field strength - the result of thermal transport inhibition perpendicular to the B-field. The influence of this thermal transport inhibition on the experimental observables as a function of external field strength and target density will be shown and compared with simulations. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344 and funded by LDRD project 17-ERD-027.

3D MHD Simulations of Laser Plasma Guiding in Curved Magnetic Field

NASA Astrophysics Data System (ADS)

Roupassov, S.; Rankin, R.; Tsui, Y.; Capjack, C.; Fedosejevs, R.

1999-11-01

The guiding and confinement of laser produced plasma in a curved magnetic field has been investigated numerically. These studies were motivated by experiments on pulsed laser deposition of diamond-like films [1] in which a 1kG magnetic field in a curved solenoid geometry was utilized to steer a carbon plasma around a curved trajectory and thus to separate it from unwanted macroparticles produced by the laser ablation. The purpose of the modeling was to characterize the plasma dynamics during the propagation through the magnetic guide field and to investigate the effect of different magnetic field configurations. A 3D curvilinear ADI code developed on the basis of an existing Cartesian code [2] was employed to simulate the underlying resistive one-fluid MHD model. Issues such as large regions of low background density and nonreflective boundary conditions were addressed. Results of the simulations in a curved guide field will be presented and compared to experimental results. [1] Y.Y. Tsui, D. Vick and R. Fedosejevs, Appl. Phys. Lett. 70 (15), pp. 1953-57, 1997. [2] R. Rankin, and I. Voronkov, in "High Performance Computing Systems and Applications", pp. 59-69, Kluwer AP, 1998.

Effects of ground-water withdrawals on the Rock River and associated valley aquifer, eastern Rock County, Minnesota

USGS Publications Warehouse

Lindgren, Richard J.; Landon, M.K.

2000-01-01

Model results indicate that the additional water withdrawn by wells due to anticipated increased ground-water withdrawals was derived from a decrease in net leakage of ground water from the aquifer to the streams. The simulations indicated that the increased ground-water withdrawals and normal precipitation resulted in an increase in induced infiltration from the Rock River of 0.1 cubic feet per second for the Luverne Municipal well field and 0.3 cubic feet per second for the Rock County Rural Water well field. Maximum drawdowns ranged from 0.5 to 1.4 feet near the three well fields. For drought conditions, the simulated streamflow losses constituted approximately 30 percent and nearly 65 percent of the flows in the Rock River for the Luverne Municipal and Rock County Rural Water well fields, respectively. Maximum drawdowns ranged from 3.8 to 7.0 feet near the three well fields. Transient simulations with anticipated increased ground-water withdrawals and drought conditions indicated declines in hydraulic heads ranging from 0.2 to 0.4 feet per year in the vicinity of the three well fields, except for near the Rock River. 

Probe compensation in cylindrical near-field scanning: A novel simulation methodology

NASA Technical Reports Server (NTRS)

Hussein, Ziad A.; Rahmat-Samii, Yahya

1993-01-01

Probe pattern compensation is essential in near-field scanning geometry, where there is a great need to accurately know far-field patterns at wide angular range. This paper focuses on a novel formulation and computer simulation to determine the precise need for and effect of probe compensation in cylindrical near-field scanning. The methodology is applied to a linear test array antenna and the NASA scatterometer radar antenna. The formulation is based on representing the probe by its equivalent tangential magnetic currents. The interaction between the probe equivalent aperture currents and the test antenna fields is obtained with the application of a reciprocity theorem. This allows us to obtain the probe vector output pickup integral which is proportional to the amplitude and phase of the electric field induced in the probe aperture with respect to its position to the test antenna. The integral is evaluated for each probe position on the required sampling point on a cylindrical near-field surface enclosing the antenna. The use of a hypothetical circular-aperture probe with a different radius permits us to derive closed-form expressions for its far-field radiation patterns. These results, together with the probe vector output pickup, allow us to perform computer simulated synthetic measurements. The far-field patterns of the test antenna are formulated based on cylindrical wave expansions of both the probe and test antenna fields. In the limit as the probe radius becomes very small, the probe vector output is the direct response of the near-field at a point, and no probe compensation is needed. Useful results are generated to compare the far-field pattern of the test antenna constructed from the knowledge of the simulated near-field with and without probe pattern compensation and the exact results. These results are important since they clearly illustrate the angular range over which probe compensation is needed. It has been found that a probe with an aperture radius of 0.25(lambda), 0.5(lambda), and 1(lambda) needs a little probe compensation, if any, near the test antenna main beam. In addition, a probe with low directivity may provide a better signal-to-noise ratio than a highly directive one. This is evident in test antenna patterns without probe compensation at wide angles.

Theoretical analyses of localized surface plasmon resonance spectrum with nanoparticles imprinted polymers

NASA Astrophysics Data System (ADS)

Li, Hong; Peng, Wei; Wang, Yanjie; Hu, Lingling; Liang, Yuzhang; Zhang, Xinpu; Yao, Wenjuan; Yu, Qi; Zhou, Xinlei

2011-12-01

Optical sensors based on nanoparticles induced Localized Surface Plasmon Resonance are more sensitive to real-time chemical and biological sensing, which have attracted intensive attentions in many fields. In this paper, we establish a simulation model based on nanoparticles imprinted polymer to increase sensitivity of the LSPR sensor by detecting the changes of Surface Plasmon Resonance signals. Theoretical analysis and numerical simulation of parameters effects to absorption peak and light field distribution are highlighted. Two-dimensional simulated color maps show that LSPR lead to centralization of the light energy around the gold nanoparticles, Transverse Magnetic wave and total reflection become the important factors to enhance the light field in our simulated structure. Fast Fourier Transfer analysis shows that the absorption peak of the surface plasmon resonance signal resulted from gold nanoparticles is sharper while its wavelength is bigger by comparing with silver nanoparticles; a double chain structure make the amplitude of the signals smaller, and make absorption wavelength longer; the absorption peak of enhancement resulted from nanopore arrays has smaller wavelength and weaker amplitude in contrast with nanoparticles. These simulation results of the Localized Surface Plasmon Resonance can be used as an enhanced transduction mechanism for enhancement of sensitivity in recognition and sensing of target analytes in accordance with different requirements.

Evaluation of Airframe Noise Reduction Concepts via Simulations Using a Lattice Boltzmann Approach

NASA Technical Reports Server (NTRS)

Fares, Ehab; Casalino, Damiano; Khorrami, Mehdi R.

2015-01-01

Unsteady computations are presented for a high-fidelity, 18% scale, semi-span Gulfstream aircraft model in landing configuration, i.e. flap deflected at 39 degree and main landing gear deployed. The simulations employ the lattice Boltzmann solver PowerFLOW® to simultaneously capture the flow physics and acoustics in the near field. Sound propagation to the far field is obtained using a Ffowcs Williams and Hawkings acoustic analogy approach. In addition to the baseline geometry, which was presented previously, various noise reduction concepts for the flap and main landing gear are simulated. In particular, care is taken to fully resolve the complex geometrical details associated with these concepts in order to capture the resulting intricate local flow field thus enabling accurate prediction of their acoustic behavior. To determine aeroacoustic performance, the farfield noise predicted with the concepts applied is compared to high-fidelity simulations of the untreated baseline configurations. To assess the accuracy of the computed results, the aerodynamic and aeroacoustic impact of the noise reduction concepts is evaluated numerically and compared to experimental results for the same model. The trends and effectiveness of the simulated noise reduction concepts compare well with measured values and demonstrate that the computational approach is capable of capturing the primary effects of the acoustic treatment on a full aircraft model.

TMFF-A Two-Bead Multipole Force Field for Coarse-Grained Molecular Dynamics Simulation of Protein.

PubMed

Li, Min; Liu, Fengjiao; Zhang, John Z H

2016-12-13

Coarse-grained (CG) models are desirable for studying large and complex biological systems. In this paper, we propose a new two-bead multipole force field (TMFF) in which electric multipoles up to the quadrupole are included in the CG force field. The inclusion of electric multipoles in the proposed CG force field enables a more realistic description of the anisotropic electrostatic interactions in the protein system and, thus, provides an improvement over the standard isotropic two-bead CG models. In order to test the accuracy of the new CG force field model, extensive molecular dynamics simulations were carried out for a series of benchmark protein systems. These simulation studies showed that the TMFF model can realistically reproduce the structural and dynamical properties of proteins, as demonstrated by the close agreement of the CG results with those from the corresponding all-atom simulations in terms of root-mean-square deviations (RMSDs) and root-mean-square fluctuations (RMSFs) of the protein backbones. The current two-bead model is highly coarse-grained and is 50-fold more efficient than all-atom method in MD simulation of proteins in explicit water.

Retrieving Storm Electric Fields From Aircraft Field Mill Data. Part 2; Applications

NASA Technical Reports Server (NTRS)

Koshak, W. J.; Mach, D. M.; Christian, H. J.; Stewart, M. F.; Bateman, M. G.

2005-01-01

The Lagrange multiplier theory and "pitch down method" developed in Part I of this study are applied to complete the calibration of a Citation aircraft that is instrumented with six field mill sensors. When side constraints related to average fields are used, the method performs well in computer simulations. For mill measurement errors of 1 V/m and a 5 V/m error in the mean fair weather field function, the 3-D storm electric field is retrieved to within an error of about 12%. A side constraint that involves estimating the detailed structure of the fair weather field was also tested using computer simulations. For mill measurement errors of 1 V/m, the method retrieves the 3-D storm field to within an error of about 8% if the fair weather field estimate is typically within 1 V/m of the true fair weather field. Using this side constraint and data from fair weather field maneuvers taken on 29 June 2001, the Citation aircraft was calibrated. The resulting calibration matrix was then used to retrieve storm electric fields during a Citation flight on 2 June 2001. The storm field results are encouraging and agree favorably with the results obtained from earlier calibration analyses that were based on iterative techniques.

Numerical Simulation and Experimental Casting of Nickel-Based Single-Crystal Superalloys by HRS and LMC Directional Solidification Processes

NASA Astrophysics Data System (ADS)

Yan, Xuewei; Wang, Run'nan; Xu, Qingyan; Liu, Baicheng

2017-04-01

Mathematical models for dynamic heat radiation and convection boundary in directional solidification processes are established to simulate the temperature fields. Cellular automaton (CA) method and Kurz-Giovanola-Trivedi (KGT) growth model are used to describe nucleation and growth. Primary dendritic arm spacing (PDAS) and secondary dendritic arm spacing (SDAS) are calculated by the Ma-Sham (MS) and Furer-Wunderlin (FW) models respectively. The mushy zone shape is investigated based on the temperature fields, for both high-rate solidification (HRS) and liquid metal cooling (LMC) processes. The evolution of the microstructure and crystallographic orientation are analyzed by simulation and electron back-scattered diffraction (EBSD) technique, respectively. Comparison of the simulation results from PDAS and SDAS with experimental results reveals a good agreement with each other. The results show that LMC process can provide both dendritic refinement and superior performance for castings due to the increased cooling rate and thermal gradient.

Numerical simulation on residual stress in Y-slit type cracking test of Q690E

NASA Astrophysics Data System (ADS)

Huang, Wenjian; Lin, Guozhen; Chen, Zhanglan; Chen, Wu

2018-03-01

Numerical simulation on residual stress in Y-slit type cracking test of Q690E is carried out by using ANSYS. First, the dynamic distribution of welding temperature field is calculated; second, the results of the temperature field are converted into corresponding stress by the method of indirect coupling. The testing results show that the longitudinal residual stress of the weld is greater than the transverse residual stress and the peak of transverse residual stress is on the weld groove.

Mapping the Protein Fold Universe Using the CamTube Force Field in Molecular Dynamics Simulations.

PubMed

Kukic, Predrag; Kannan, Arvind; Dijkstra, Maurits J J; Abeln, Sanne; Camilloni, Carlo; Vendruscolo, Michele

2015-10-01

It has been recently shown that the coarse-graining of the structures of polypeptide chains as self-avoiding tubes can provide an effective representation of the conformational space of proteins. In order to fully exploit the opportunities offered by such a 'tube model' approach, we present here a strategy to combine it with molecular dynamics simulations. This strategy is based on the incorporation of the 'CamTube' force field into the Gromacs molecular dynamics package. By considering the case of a 60-residue polyvaline chain, we show that CamTube molecular dynamics simulations can comprehensively explore the conformational space of proteins. We obtain this result by a 20 μs metadynamics simulation of the polyvaline chain that recapitulates the currently known protein fold universe. We further show that, if residue-specific interaction potentials are added to the CamTube force field, it is possible to fold a protein into a topology close to that of its native state. These results illustrate how the CamTube force field can be used to explore efficiently the universe of protein folds with good accuracy and very limited computational cost.

Mapping the Protein Fold Universe Using the CamTube Force Field in Molecular Dynamics Simulations

PubMed Central

Dijkstra, Maurits J. J.; Abeln, Sanne; Camilloni, Carlo; Vendruscolo, Michele

2015-01-01

It has been recently shown that the coarse-graining of the structures of polypeptide chains as self-avoiding tubes can provide an effective representation of the conformational space of proteins. In order to fully exploit the opportunities offered by such a ‘tube model’ approach, we present here a strategy to combine it with molecular dynamics simulations. This strategy is based on the incorporation of the ‘CamTube’ force field into the Gromacs molecular dynamics package. By considering the case of a 60-residue polyvaline chain, we show that CamTube molecular dynamics simulations can comprehensively explore the conformational space of proteins. We obtain this result by a 20 μs metadynamics simulation of the polyvaline chain that recapitulates the currently known protein fold universe. We further show that, if residue-specific interaction potentials are added to the CamTube force field, it is possible to fold a protein into a topology close to that of its native state. These results illustrate how the CamTube force field can be used to explore efficiently the universe of protein folds with good accuracy and very limited computational cost. PMID:26505754

Modeling and measurement of electrostatic spray behavior in a rectangular throat of Pease-Anthony venturi scrubber.

PubMed

Yang, H T; Viswanathan, S; Balachandran, W; Ray, M B

2003-06-01

This paper presents the simulation and experimental results of the distribution of droplets produced by electrostatic nozzles inside a venturi scrubber. The simulation model takes into account initial liquid momentum, hydrodynamic, gravitational and electric forces, and eddy diffusion. The velocity and concentration profile of charged droplets injected from an electrostatic nozzle in the scrubber under the combined influence of hydrodynamic and electric fields were simulated. The effects of operating parameters, such as gas velocity, diameter of the scrubbing droplets, charge-to-mass ratio, and liquid-to-gas ratio on the distribution of the water droplets within the scrubber, were also investigated. The flux distribution of scrubbing liquid in the presence of electric field is improved considerably over a conventional venturi scrubber, and the effect increases with the increase in charge-to-mass ratio. Improved flux distribution using charged droplets increases the calculated overall collection efficiency of the submicron particles. However, the effect of an electric field on the droplet distribution pattern for small drop sizes in strong hydrodynamic field conditions is negligible. Simulated results are in good agreement with the experimental data obtained in the laboratory.

Determination of output factor for 6 MV small photon beam: comparison between Monte Carlo simulation technique and microDiamond detector

NASA Astrophysics Data System (ADS)

Krongkietlearts, K.; Tangboonduangjit, P.; Paisangittisakul, N.

2016-03-01

In order to improve the life's quality for a cancer patient, the radiation techniques are constantly evolving. Especially, the two modern techniques which are intensity modulated radiation therapy (IMRT) and volumetric modulated arc therapy (VMAT) are quite promising. They comprise of many small beam sizes (beamlets) with various intensities to achieve the intended radiation dose to the tumor and minimal dose to the nearby normal tissue. The study investigates whether the microDiamond detector (PTW manufacturer), a synthetic single crystal diamond detector, is suitable for small field output factor measurement. The results were compared with those measured by the stereotactic field detector (SFD) and the Monte Carlo simulation (EGSnrc/BEAMnrc/DOSXYZ). The calibration of Monte Carlo simulation was done using the percentage depth dose and dose profile measured by the photon field detector (PFD) of the 10×10 cm2 field size with 100 cm SSD. Comparison of the values obtained from the calculations and measurements are consistent, no more than 1% difference. The output factors obtained from the microDiamond detector have been compared with those of SFD and Monte Carlo simulation, the results demonstrate the percentage difference of less than 2%.

Useful field of view in simulated driving: Reaction times and eye movements of drivers

PubMed Central

Seya, Yasuhiro; Nakayasu, Hidetoshi; Yagi, Tadasu

2013-01-01

To examine the spatial distribution of a useful field of view (UFOV) in driving, reaction times (RTs) and eye movements were measured in simulated driving. In the experiment, a normal or mirror-reversed letter “E” was presented on driving images with different eccentricities and directions from the current gaze position. The results showed significantly slower RTs in the upper and upper left directions than in the other directions. The RTs were significantly slower in the left directions than in the right directions. These results suggest that the UFOV in driving may be asymmetrical among the meridians in the visual field. PMID:24349688

Active tower damping and pitch balancing - design, simulation and field test

NASA Astrophysics Data System (ADS)

Duckwitz, Daniel; Shan, Martin

2014-12-01

The tower is one of the major components in wind turbines with a contribution to the cost of energy of 8 to 12% [1]. In this overview the load situation of the tower will be described in terms of sources of loads, load components and fatigue contribution. Then two load reduction control schemes are described along with simulation and field test results. Pitch Balancing is described as a method to reduce aerodynamic asymmetry and the resulting fatigue loads. Active Tower Damping is reducing the tower oscillations by applying appropiate pitch angle changes. A field test was conducted on an Areva M5000 wind turbine.

SU-D-209-06: Study On the Dose Conversion Coefficients in Pediatric Radiography with the Development of Children Voxel Phantoms

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

Liu, Q; Shanghai General Hospital, Shanghai, Shanghai; Zhuo, W

Purpose: Conversion coefficients of organ dose normalized to entrance skin dose (ESD) are widely used to evaluate the organ doses directly using ESD without time-consuming dose measurement, this work aims to investigate the dose conversion coefficients in pediatric chest and abdomen radiography with the development of 5 years and 10 years old children voxel phantoms. Methods: After segmentation of organs and tissues from CT slice images of ATOM tissue-equivalent phantoms, a 5-year-old and a 10-year-old children computational voxel phantoms were developed for Monte Carlo simulation. The organ doses and the entrance skin dose for pediatric chest postero-anterior projection and abdominalmore » antero-posterior projection were simulated at the same time, and then the organ dose conversion coefficients were calculated.To verify the simulated results, dose measurement was carried out with ATOM tissue-equivalent phantoms for 5 year chest radiography. Results: Simulated results and experimental results matched very well with each other, the result differences of all the organs covered in radiation field were below 16% for 5-year-old child in chest projection. I showed that the conversion coefficients of organs covered in the radiation field were much larger than organs out of the field for all the study cases, for example, the conversion coefficients of stomach, liver intestines, and pancreas are larger for abdomen radiography while conversion coefficients of lungs are larger for chest radiography. Conclusion: The voxel children phantoms were helpful to evaluate the radiation doses more accurately and efficiently. Radiation field was the essential factor that affects the organ dose, use reasonably small field should be encouraged for radiation protection. This work was supported by the National Natural Science Foundation of China(11475047)« less

Study on numerical simulation of asymmetric structure aluminum profile extrusion based on ALE method

NASA Astrophysics Data System (ADS)

Chen, Kun; Qu, Yuan; Ding, Siyi; Liu, Changhui; Yang, Fuyong

2018-05-01

Using the HyperXtrude module based on the Arbitrary Lagrangian-Eulerian (ALE) finite element method, the paper simulates the steady extrusion process of the asymmetric structure aluminum die successfully. A verification experiment is carried out to verify the simulation results. Having obtained and analyzed the stress-strain field, temperature field and extruded velocity of the metal, it confirms that the simulation prediction results and the experimental schemes are consistent. The scheme of the die correction and optimization are discussed at last. By adjusting the bearing length and core thickness, adopting the structure of feeder plate protection, short shunt bridge in the upper die and three-level bonding container in the lower die to control the metal flowing, the qualified aluminum profile can be obtained.

Plasma dynamics on current-carrying magnetic flux tubes

NASA Technical Reports Server (NTRS)

Swift, Daniel W.

1992-01-01

A 1D numerical simulation is used to investigate the evolution of a plasma in a current-carrying magnetic flux tube of variable cross section. A large potential difference, parallel to the magnetic field, is applied across the domain. The result is that density minimum tends to deepen, primarily in the cathode end, and the entire potential drop becomes concentrated across the region of density minimum. The evolution of the simulation shows some sensitivity to particle boundary conditions, but the simulations inevitably evolve into a final state with a nearly stationary double layer near the cathode end. The simulation results are at sufficient variance with observations that it appears unlikely that auroral electrons can be explained by a simple process of acceleration through a field-aligned potential drop.

Antimicrobial Peptide Simulations and the Influence of Force Field on the Free Energy for Pore Formation in Lipid Bilayers.

PubMed

Bennett, W F Drew; Hong, Chun Kit; Wang, Yi; Tieleman, D Peter

2016-09-13

Due to antimicrobial resistance, the development of new drugs to combat bacterial and fungal infections is an important area of research. Nature uses short, charged, and amphipathic peptides for antimicrobial defense, many of which disrupt the lipid membrane in addition to other possible targets inside the cell. Computer simulations have revealed atomistic details for the interactions of antimicrobial peptides and cell-penetrating peptides with lipid bilayers. Strong interactions between the polar interface and the charged peptides can induce bilayer deformations - including membrane rupture and peptide stabilization of a hydrophilic pore. Here, we performed microsecond-long simulations of the antimicrobial peptide CM15 in a POPC bilayer expecting to observe pore formation (based on previous molecular dynamics simulations). We show that caution is needed when interpreting results of equilibrium peptide-membrane simulations, given the length of time single trajectories can dwell in local energy minima for 100's of ns to microseconds. While we did record significant membrane perturbations from the CM15 peptide, pores were not observed. We explain this discrepancy by computing the free energy for pore formation with different force fields. Our results show a large difference in the free energy barrier (ca. 40 kJ/mol) against pore formation predicted by the different force fields that would result in orders of magnitude differences in the simulation time required to observe spontaneous pore formation. This explains why previous simulations using the Berger lipid parameters reported pores induced by charged peptides, while with CHARMM based models pores were not observed in our long time-scale simulations. We reconcile some of the differences in the distance dependent free energies by shifting the free energy profiles to account for thickness differences between force fields. The shifted curves show that all the models describe small defects in lipid bilayers in a consistent manner, suggesting a common physical basis.

Comparisons of observed seasonal climate features with a winter and summer numerical simulation produced with the GLAS general circulation model

NASA Technical Reports Server (NTRS)

Halem, M.; Shukla, J.; Mintz, Y.; Wu, M. L.; Godbole, R.; Herman, G.; Sud, Y.

1979-01-01

Results are presented from numerical simulations performed with the general circulation model (GCM) for winter and summer. The monthly mean simulated fields for each integration are compared with observed geographical distributions and zonal averages. In general, the simulated sea level pressure and upper level geopotential height field agree well with the observations. Well simulated features are the winter Aleutian and Icelandic lows, the summer southwestern U.S. low, the summer and winter oceanic subtropical highs in both hemispheres, and the summer upper level Tibetan high and Atlantic ridge. The surface and upper air wind fields in the low latitudes are in good agreement with the observations. The geographical distirbutions of the Earth-atmosphere radiation balance and of the precipitation rates over the oceans are well simulated, but not all of the intensities of these features are correct. Other comparisons are shown for precipitation along the ITCZ, rediation balance, zonally averaged temperatures and zonal winds, and poleward transports of momentum and sensible heat.

Realistic simulations of a cyclotron spiral inflector within a particle-in-cell framework

NASA Astrophysics Data System (ADS)

Winklehner, Daniel; Adelmann, Andreas; Gsell, Achim; Kaman, Tulin; Campo, Daniela

2017-12-01

We present an upgrade to the particle-in-cell ion beam simulation code opal that enables us to run highly realistic simulations of the spiral inflector system of a compact cyclotron. This upgrade includes a new geometry class and field solver that can handle the complicated boundary conditions posed by the electrode system in the central region of the cyclotron both in terms of particle termination, and calculation of self-fields. Results are benchmarked against the analytical solution of a coasting beam. As a practical example, the spiral inflector and the first revolution in a 1 MeV /amu test cyclotron, located at Best Cyclotron Systems, Inc., are modeled and compared to the simulation results. We find that opal can now handle arbitrary boundary geometries with relative ease. Simulated injection efficiencies and beam shape compare well with measured efficiencies and a preliminary measurement of the beam distribution after injection.

Numerical simulation of terahertz generation and detection based on ultrafast photoconductive antennas

NASA Astrophysics Data System (ADS)

Chen, Long-chao; Fan, Wen-hui

2011-08-01

The numerical simulation of terahertz generation and detection in the interaction between femtosecond laser pulse and photoconductive material has been reported in this paper. The simulation model based on the Drude-Lorentz theory is used, and takes into account the phenomena that photo-generated electrons and holes are separated by the external bias field, which is screened by the space-charge field simultaneously. According to the numerical calculation, the terahertz time-domain waveforms and their Fourier-transformed spectra are presented under different conditions. The simulation results indicate that terahertz generation and detection properties of photoconductive antennas are largely influenced by three major factors, including photo-carriers' lifetime, laser pulse width and pump laser power. Finally, a simple model has been applied to simulate the detected terahertz pulses by photoconductive antennas with various photo-carriers' lifetimes, and the results show that the detected terahertz spectra are very different from the spectra radiated from the emitter.

Simulating the electrohydrodynamics of a viscous droplet

NASA Astrophysics Data System (ADS)

Theillard, Maxime; Saintillan, David

2016-11-01

We present a novel numerical approach for the simulation of viscous drop placed in an electric field in two and three spatial dimensions. Our method is constructed as a stable projection method on Quad/Octree grids. Using a modified pressure correction we were able to alleviate the standard time step restriction incurred by capillary forces. In weak electric fields, our results match remarkably well with the predictions from the Taylor-Melcher leaky dielectric model. In strong electric fields the so-called Quincke rotation is correctly reproduced.

Comparisons of Field Tests with Simulations: Abrams Program Lessons Learned

DTIC Science & Technology

1990-03-01

observed field out conme. Thiirtv-.-ixI\\ (3(-) of thle com parisons resulted in complete iuj .muatchves: thatif -. S ~u,-VSII inever )in its J000...2.REPORT DAE j3 EOTTP ~ AE OEE IMairch 1990 I-Final Jul 87 - Oct 89 4. TitE AND SUBTMTE S . PUNOING NUMBWERS (Comparisons or Field Tests with...Simulations: Abrams Program Lessons Learned 6. AUTHOR( S ) lPaul 11. lDcvtz, Jill I[. Smith. John 11. Stickling 7. PERFORMING ORGANIZATION NAME( S ) AND AIDDRESS

Properties of Organic Liquids when Simulated with Long-Range Lennard-Jones Interactions.

PubMed

Fischer, Nina M; van Maaren, Paul J; Ditz, Jonas C; Yildirim, Ahmet; van der Spoel, David

2015-07-14

In order to increase the accuracy of classical computer simulations, existing methodologies may need to be adapted. Hitherto, most force fields employ a truncated potential function to model van der Waals interactions, sometimes augmented with an analytical correction. Although such corrections are accurate for homogeneous systems with a long cutoff, they should not be used in inherently inhomogeneous systems such as biomolecular and interface systems. For such cases, a variant of the particle mesh Ewald algorithm (Lennard-Jones PME) was already proposed 20 years ago (Essmann et al. J. Chem. Phys. 1995, 103, 8577-8593), but it was implemented only recently (Wennberg et al. J. Chem. Theory Comput. 2013, 9, 3527-3537) in a major simulation code (GROMACS). The availability of this method allows surface tensions of liquids as well as bulk properties to be established, such as density and enthalpy of vaporization, without approximations due to truncation. Here, we report on simulations of ≈150 liquids (taken from a force field benchmark: Caleman et al. J. Chem. Theory Comput. 2012, 8, 61-74) using three different force fields and compare simulations with and without explicit long-range van der Waals interactions. We find that the density and enthalpy of vaporization increase for most liquids using the generalized Amber force field (GAFF, Wang et al. J. Comput. Chem. 2004, 25, 1157-1174) and the Charmm generalized force field (CGenFF, Vanommeslaeghe et al. J. Comput. Chem. 2010, 31, 671-690) but less so for OPLS/AA (Jorgensen and Tirado-Rives, Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 6665-6670), which was parametrized with an analytical correction to the van der Waals potential. The surface tension increases by ≈10(-2) N/m for all force fields. These results suggest that van der Waals attractions in force fields are too strong, in particular for the GAFF and CGenFF. In addition to the simulation results, we introduce a new version of a web server, http://virtualchemistry.org, aimed at facilitating sharing and reuse of input files for molecular simulations.

Reservoir model for Hillsboro gas storage field management

USGS Publications Warehouse

Udegbunam, Emmanuel O.; Kemppainen, Curt; Morgan, Jim; ,

1995-01-01

A 3-dimensional reservoir model is used to understand the behavior of the Hillsboro Gas Storage Field and to investigate the field's performance under various future development. Twenty-two years of the gas storage reservoir history, comprising the initial gas bubble development and seasonal gas injection and production cycles, are examined with a full-field, gas water, reservoir simulation model. The results suggest that the gas-water front is already in the vicinity of the west observation well that increasing the field's total gas-in-place volume would cause gas to migrate beyond the east, north and west observation well. They also suggest that storage enlargement through gas injection into the lower layers may not prevent gas migration. Moreover, the results suggest that the addition of strategically-located new wells would boost the simulated gas deliverabilities.

Numerical simulation of solar coronal magnetic fields

NASA Technical Reports Server (NTRS)

Dahlburg, Russell B.; Antiochos, Spiro K.; Zang, T. A.

1990-01-01

Many aspects of solar activity are believed to be due to the stressing of the coronal magnetic field by footpoint motions at the photosphere. The results are presented of a fully spectral numerical simulation which is the first 3-D time dependent simulation of footpoint stressing in a geometry appropriate for the corona. An arcade is considered that is initially current-free and impose a smooth footpoint motion that produces a twist in the field of approx 2 pi. The footprints were fixed and the evolution was followed until the field relaxes to another current-free state. No evidence was seen for any instability, either ideal or resistive and no evidence for current sheet formation. The most striking feature of the evolution is that in response to photospheric motions, the field expands rapidly upward to minimize the stress. The expansion has two important effects. First, it suppresses the development of dips in the field that could support dense, cool material. For the motions assumed, the magnetic field does not develop a geometry suitable for prominence formation. Second, the expansion inhibits ideal instabilities such as kinking. The results indicate that simple stearing of a single arcade is unlikely to lead to solar activity such as flares or prominences. Effects are discussed that might possibly lead to such activity.

Risk assessment of lambda-cyhalothrin on aquatic organisms in paddy field in China.

PubMed

Gu, Bao G; Wang, Hui M; Chen, William L; Cai, Dao J; Shan, Zheng J

2007-06-01

This study was carried out to assess the risk of lambda-cyhalothrin to aquatic organisms used in paddy field, and to provide assistance in the ecological risk management of lambda-cyhalothrin. The acute toxicities of five individual formulations of lambda-cyhalothrin to four aquatic species were investigated in the laboratory, as well as in a simulated paddy field-pond ecosystem, and the results implicated that lambda-cyhalothrin is highly toxic to fish, and to a greater extent to shrimp. There were differences in the toxicities to each aquatic organisms among different formulations. lambda-Cyhalothrin degraded rapidly in the environment, with half-lives of different formulations in paddy field water (0.23-0.53 days), pond water (0.38-0.63 days), and paddy field soil (0.96-7.35 days), respectively. The water overflow from the paddy field following a simulated rainstorm 12h after application of lambda-cyhalothrin did not cause injury to fish, clam or crab, but was severely hazardous to shrimp. Additionally, no injury to shrimp was found when simulated overflow occurred 4 days after application. These results suggest that the environmental risk of lambda-cyhalothrin to aquatic organisms can be reduced by (1) developing a relatively safe formulation such as a suspension concentrate, and/or (2) controlling the drainage time of the paddy field.

ON THE MISALIGNMENT BETWEEN CHROMOSPHERIC FEATURES AND THE MAGNETIC FIELD ON THE SUN

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

Martínez-Sykora, Juan; Pontieu, Bart De; Hansteen, Viggo

2016-11-01

Observations of the upper chromosphere show an enormous amount of intricate fine structure. Much of this comes in the form of linear features, which are most often assumed to be well aligned with the direction of the magnetic field in the low plasma β regime that is thought to dominate the upper chromosphere. We use advanced radiative magnetohydrodynamic simulations, including the effects of ion-neutral interactions (using the generalized Ohm’s law) in the partially ionized chromosphere, to show that the magnetic field is often not well aligned with chromospheric features. This occurs where the ambipolar diffusion is large, i.e., ions andmore » neutral populations decouple as the ion-neutral collision frequency drops, allowing the field to slip through the neutral population; where currents perpendicular to the field are strong; and where thermodynamic timescales are longer than or similar to those of ambipolar diffusion. We find this often happens in dynamic spicule or fibril-like features at the top of the chromosphere. This has important consequences for field extrapolation methods, which increasingly use such upper chromospheric features to help constrain the chromospheric magnetic field: our results invalidate the underlying assumption that these features are aligned with the field. In addition, our results cast doubt on results from 1D hydrodynamic models, which assume that plasma remains on the same field lines. Finally, our simulations show that ambipolar diffusion significantly alters the amount of free energy available in the coronal part of our simulated volume, which is likely to have consequences for studies of flare initiation.« less

A novel flexible field-aligned coordinate system for tokamak edge plasma simulation

NASA Astrophysics Data System (ADS)

Leddy, J.; Dudson, B.; Romanelli, M.; Shanahan, B.; Walkden, N.

2017-03-01

Tokamak plasmas are confined by a magnetic field that limits the particle and heat transport perpendicular to the field. Parallel to the field the ionised particles can move freely, so to obtain confinement the field lines are "closed" (i.e. form closed surfaces of constant poloidal flux) in the core of a tokamak. Towards, the edge, however, the field lines intersect physical surfaces, leading to interaction between neutral and ionised particles, and the potential melting of the material surface. Simulation of this interaction is important for predicting the performance and lifetime of future tokamak devices such as ITER. Field-aligned coordinates are commonly used in the simulation of tokamak plasmas due to the geometry and magnetic topology of the system. However, these coordinates are limited in the geometry they allow in the poloidal plane due to orthogonality requirements. A novel 3D coordinate system is proposed herein that relaxes this constraint so that any arbitrary, smoothly varying geometry can be matched in the poloidal plane while maintaining a field-aligned coordinate. This system is implemented in BOUT++ and tested for accuracy using the method of manufactured solutions. A MAST edge cross-section is simulated using a fluid plasma model and the results show expected behaviour for density, temperature, and velocity. Finally, simulations of an isolated divertor leg are conducted with and without neutrals to demonstrate the ion-neutral interaction near the divertor plate and the corresponding beneficial decrease in plasma temperature.

A Magnetohydrodynamic Simulation of Magnetic Null-point Reconnections in NOAA AR 12192, Initiated with an Extrapolated Non-force-free Field

NASA Astrophysics Data System (ADS)

Prasad, A.; Bhattacharyya, R.; Hu, Qiang; Kumar, Sanjay; Nayak, Sushree S.

2018-06-01

The magnetohydrodynamics of the solar corona is simulated numerically. The simulation is initialized with an extrapolated non-force-free magnetic field using the vector magnetogram of the active region NOAA 12192, which was obtained from the solar photosphere. Particularly, we focus on the magnetic reconnections (MRs) occurring close to a magnetic null point that resulted in the appearance of circular chromospheric flare ribbons on 2014 October 24 around 21:21 UT, after the peak of an X3.1 flare. The extrapolated field lines show the presence of the three-dimensional (3D) null near one of the polarity-inversion lines—where the flare was observed. In the subsequent numerical simulation, we find MRs occurring near the null point, where the magnetic field lines from the fan plane of the 3D null form a X-type configuration with underlying arcade field lines. The footpoints of the dome-shaped field lines, inherent to the 3D null, show high gradients of the squashing factor. We find slipping reconnections at these quasi-separatrix layers, which are co-located with the post-flare circular brightening observed at chromospheric heights. This demonstrates the viability of the initial non-force-free field, along with the dynamics it initiates. Moreover, the initial field and its simulated evolution are found to be devoid of any flux rope, which is congruent with the confined nature of the flare.

The tunable mechanical property of water-filled carbon nanotubes under an electric field

NASA Astrophysics Data System (ADS)

Ye, Hongfei; Zhang, Zhongqiang; Zhang, Hongwu; Chen, Zhen; Zong, Zhi; Zheng, Yonggang

2014-03-01

The spring-induced compression of water-filled carbon nanotubes (CNTs) under an electric field is investigated by molecular dynamics simulations. Due to the incompressibility and polarity of water, the mechanical property of CNTs can be tuned through filling with water molecules and applying an electric field. To explore the variation of the mechanical property of water-filled CNTs, the effects of the CNT length, the filling density and the electric field intensity are examined. The simulation results indicate that the water filling and electric field can result in a slight change in the elastic property (the elastic modulus and Poisson's ratio) of water-filled CNTs. However, the yield stress and average post-buckling stress exhibit a significant response to the water density and electric field intensity. As compared to hollow CNTs, the increment in yield stress of the water-filled CNTs under an electric field of 2.0 V Å-1 is up to 35.29%, which is even higher than that resulting from metal filling. The findings from this study provide a valuable theoretical basis for designing and fabricating the controlling units at the nanoscale.

Using Multi-Spacecraft Technique to Identify the Structure of Magnetic Field in CMEs

NASA Astrophysics Data System (ADS)

Al-haddad, N. A.; Jacobs, C.; Poedts, S.; Moestl, C.; Farrugia, C. J.; Lugaz, N.

2013-12-01

In order to understand the magnetic field structure of coronal mass ejections (CMEs), it is often required to investigate its local configuration at different positions of the CME. While this could be very challenging to implement observationally; it is rather applicable when using numerical simulations. In this work, we study the properties of a simulated CME using multi-spacecraft technique. We have shown previously how the reconstruction of magnetic fields from a single spacecraft, may yield misleading results. Here, we look into the reconstruction of the magnetic field using sets of two, and three spacecrafts at different longitudes, and discuss the effectiveness of this technique. This type of work can pave the way for future out-of-the-ecliptic missions such as Solar Probe or Solar Orbiter. Grad-Shafranov reconstruction of simulated satellite measurements of a CME containing writhed field lines.

Simulation study on the maximum continuous working condition of a power plant boiler

NASA Astrophysics Data System (ADS)

Wang, Ning; Han, Jiting; Sun, Haitian; Cheng, Jiwei; Jing, Ying'ai; Li, Wenbo

2018-05-01

First of all, the boiler is briefly introduced to determine the mathematical model and the boundary conditions, then the boiler under the BMCR condition numerical simulation study, and then the BMCR operating temperature field analysis. According to the boiler actual test results and the hot BMCR condition boiler output test results, the simulation results are verified. The main conclusions are as follows: the position and size of the inscribed circle in the furnace and the furnace temperature distribution and test results under different elevation are compared and verified; Accuracy of numerical simulation results.

Impact of different meander sizes on the RF transmit performance and coupling of microstrip line elements at 7 T.

PubMed

Rietsch, Stefan H G; Quick, Harald H; Orzada, Stephan

2015-08-01

In this work, the transmit performance and interelement coupling characteristics of radio frequency (RF) antenna microstrip line elements are examined in simulations and measurements. The initial point of the simulations is a microstrip line element loaded with a phantom. Meander structures are then introduced at the end of the element. The size of the meanders is increased in fixed steps and the magnetic field is optimized. In continuative simulations, the coupling between identical elements is evaluated for different element spacing and loading conditions. Verification of the simulation results is accomplished in measurements of the coupling between two identical elements for four different meander sizes. Image acquisition on a 7 T magnetic resonance imaging (MRI) system provides qualitative and quantitative comparisons to confirm the simulation results. Simulations point out an optimum range of meander sizes concerning coupling in all chosen geometric setups. Coupling measurement results are in good agreement with the simulations. Qualitative and quantitative comparisons of the acquired MRI images substantiate the coupling results. The coupling between coil elements in RF antenna arrays consisting of the investigated element types can be optimized under consideration of the central magnetic field strength or efficiency depending on the desired application.

Modelling and optimization of transient processes in line focusing power plants with single-phase heat transfer medium

NASA Astrophysics Data System (ADS)

Noureldin, K.; González-Escalada, L. M.; Hirsch, T.; Nouri, B.; Pitz-Paal, R.

2016-05-01

A large number of commercial and research line focusing solar power plants are in operation and under development. Such plants include parabolic trough collectors (PTC) or linear Fresnel using thermal oil or molten salt as the heat transfer medium (HTM). However, the continuously varying and dynamic solar condition represent a big challenge for the plant control in order to optimize its power production and to keep the operation safe. A better understanding of the behaviour of such power plants under transient conditions will help reduce defocusing instances, improve field control, and hence, increase the energy yield and confidence in this new technology. Computational methods are very powerful and cost-effective tools to gain such understanding. However, most simulation models described in literature assume equal mass flow distributions among the parallel loops in the field or totally decouple the flow and thermal conditions. In this paper, a new numerical model to simulate a whole solar field with single-phase HTM is described. The proposed model consists of a hydraulic part and a thermal part that are coupled to account for the effect of the thermal condition of the field on the flow distribution among the parallel loops. The model is specifically designed for large line-focusing solar fields offering a high degree of flexibility in terms of layout, condition of the mirrors, and spatially resolved DNI data. Moreover, the model results have been compared to other simulation tools, as well as experimental and plant data, and the results show very good agreement. The model can provide more precise data to the control algorithms to improve the plant control. In addition, short-term and accurate spatially discretized DNI forecasts can be used as input to predict the field behaviour in-advance. In this paper, the hydraulic and thermal parts, as well as the coupling procedure, are described and some validation results and results of simulating an example field are shown.

How fast does water flow in carbon nanotubes?

PubMed

Kannam, Sridhar Kumar; Todd, B D; Hansen, J S; Daivis, Peter J

2013-03-07

The purpose of this paper is threefold. First, we review the existing literature on flow rates of water in carbon nanotubes. Data for the slip length which characterizes the flow rate are scattered over 5 orders of magnitude for nanotubes of diameter 0.81-10 nm. Second, we precisely compute the slip length using equilibrium molecular dynamics (EMD) simulations, from which the interfacial friction between water and carbon nanotubes can be found, and also via external field driven non-equilibrium molecular dynamics simulations (NEMD). We discuss some of the issues in simulation studies which may be reasons for the large disagreements reported. By using the EMD method friction coefficient to determine the slip length, we overcome the limitations of NEMD simulations. In NEMD simulations, for each tube we apply a range of external fields to check the linear response of the fluid to the field and reliably extrapolate the results for the slip length to values of the field corresponding to experimentally accessible pressure gradients. Finally, we comment on several issues concerning water flow rates in carbon nanotubes which may lead to some future research directions in this area.

Cell light scattering characteristic numerical simulation research based on FDTD algorithm

NASA Astrophysics Data System (ADS)

Lin, Xiaogang; Wan, Nan; Zhu, Hao; Weng, Lingdong

2017-01-01

In this study, finite-difference time-domain (FDTD) algorithm has been used to work out the cell light scattering problem. Before beginning to do the simulation contrast, finding out the changes or the differences between normal cells and abnormal cells which may be cancerous or maldevelopment is necessary. The preparation of simulation are building up the simple cell model of cell which consists of organelles, nucleus and cytoplasm and setting up the suitable precision of mesh. Meanwhile, setting up the total field scattering field source as the excitation source and far field projection analysis group is also important. Every step need to be explained by the principles of mathematic such as the numerical dispersion, perfect matched layer boundary condition and near-far field extrapolation. The consequences of simulation indicated that the position of nucleus changed will increase the back scattering intensity and the significant difference on the peak value of scattering intensity may result from the changes of the size of cytoplasm. The study may help us find out the regulations based on the simulation consequences and the regulations can be meaningful for early diagnosis of cancers.

The X-IFU end-to-end simulations performed for the TES array optimization exercise

NASA Astrophysics Data System (ADS)

Peille, Philippe; Wilms, J.; Brand, T.; Cobo, B.; Ceballos, M. T.; Dauser, T.; Smith, S. J.; Barret, D.; den Herder, J. W.; Piro, L.; Barcons, X.; Pointecouteau, E.; Bandler, S.; den Hartog, R.; de Plaa, J.

2015-09-01

The focal plane assembly of the Athena X-ray Integral Field Unit (X-IFU) includes as the baseline an array of ~4000 single size calorimeters based on Transition Edge Sensors (TES). Other sensor array configurations could however be considered, combining TES of different properties (e.g. size). In attempting to improve the X-IFU performance in terms of field of view, count rate performance, and even spectral resolution, two alternative TES array configurations to the baseline have been simulated, each combining a small and a large pixel array. With the X-IFU end-to-end simulator, a sub-sample of the Athena core science goals, selected by the X-IFU science team as potentially driving the optimal TES array configuration, has been simulated for the results to be scientifically assessed and compared. In this contribution, we will describe the simulation set-up for the various array configurations, and highlight some of the results of the test cases simulated.

The pattern of the electromagnetic field emitted by mobile phones in motor vehicle driving simulators.

PubMed

Politański, Piotr; Bortkiewicz, Alicja; Zmyślony, Marek

2013-06-01

The paper reports the results of the determinations of UMTS EMF distributions in the driver’s cab of motor vehicle simulators. The results will serve as the basis for future research on the influence of EMF emitted by mobile phones on driver physiology. Two motor vehicle driving simulators were monitored, while an EMF source was placed at the driver's head or on the dashboard of the motor vehicle driving simulator. For every applied configuration, the maximal electric field strength was measured, as were the values at 16 points corresponding to chosen locations on a driver's or passenger's body. When the power was set for the maximum (49 mW), a value of 27 V/m was measured in the vicinity of the driver's head when the phone was close to the head. With the same power, when the phone was placed on the dashboard, the measured maximum was 15.2 V/m in the vicinity of the driver's foot. Similar results were obtained for the passenger. Significant perturbations in EMF distribution and an increase in electric field strength values in the mo-tor vehicle driving simulator were also observed in comparison to free space measurements, and the electric field strength was up to 3 times higher inside the simulator. This study can act as the basis of future studies concerning the influence of the EMF emitted by mobile phones on the physiology of the driver. Additionally, the authors postulate that it is advisable to keep mobile phones at a distance from the head, i.e. use, whenever possible, hands-free kits to reduce EMF exposure, both for drivers and passengers.

Understanding of impurity poloidal distribution in the edge pedestal by modelling

NASA Astrophysics Data System (ADS)

Rozhansky, V.; Kaveeva, E.; Molchanov, P.; Veselova, I.; Voskoboynikov, S.; Coster, D.; Fable, E.; Puetterich, T.; Viezzer, E.; Kukushkin, A. S.; Kirk, A.; the ASDEX Upgrade Team

2015-07-01

Simulation of an H-mode ASDEX Upgrade shot with boron impurity was done with the B2SOLPS5.2 transport code. Simulation results were compared with the unique experimental data available for the chosen shot: radial density, electron and ion temperature profiles in the equatorial midplanes, radial electric field profile, radial profiles of the parallel velocity of impurities at the low-field side (LFS) and high-field side (HFS), radial density profiles of impurity ions at LHS and HFS. Simulation results reproduce all available experimental data simultaneously. In particular strong poloidal HFS-LFS asymmetry of B5+ ions was predicted in accordance with the experiment. The simulated HFS B5+ density inside the edge transport barrier is twice larger than that at LFS. This is consistent with the experimental observations where even larger impurity density asymmetry was observed. A similar effect was predicted in the simulation done for the MAST H-mode. Here the HFS density of He2+ is predicted to be 4 times larger than that at LHS. Such a large predicted asymmetry is connected with a larger ratio of HFS and LFS magnetic fields which is typical for spherical tokamaks. The HFS/LFS asymmetry was not measured in the experiment, however modelling qualitatively reproduces the observed change of sign of He+parallel velocity to the counter-current direction at LFS. The understanding of the asymmetry is based on neoclassical effects in plasma with strong gradients. It is demonstrated that simulation results obtained with account of sources of ionization, realistic geometry and turbulent transport are consistent with the simplified analytical approach. Difference from the standard neoclassical theory is emphasized.

Design of magnetic Circuit Simulation for Curing Device of Anisotropic MRE

NASA Astrophysics Data System (ADS)

Hapipi, N.; Ubaidillah; Mazlan, S. A.; Widodo, P. J.

2018-03-01

The strength of magnetic field during fabrication of magnetorheological elastomer (MRE) plays a crucial role in order to form a pre-structured MRE. So far, gaussmeter were used to determine the magnetic intensity subjected to the MRE during curing. However, the magnetic flux reading through that measurement considered less accurate. Therefore, a simulation should be done to figure out the magnetic flux concentration around the sample. This paper investigates the simulation of magnetic field distribution in a curing device used during curing stage of anisotropic magnetorheological elastomer (MRE). The target in designing the magnetic circuit is to ensure a sufficient and uniform magnetic field to all the MRE surfaces during the curing process. The magnetic circuit design for the curing device was performed using Finite Element Method Magnetic (FEMM) to examine the magnetic flux density distribution in the device. The material selection was first done instantaneously during a magnetic simulation process. Then, the experimental validation of simulation was performed by measuring and comparing the actual flux generated within the specimen type and the one from the FEMM simulation. İt apparent that the data from FEMM simulation shows an agreement with the actual measurement. Furthermore, the FEMM results showed that the magnetic design is able to provide sufficient and uniform magnetic field all over the surfaces of the MRE.

Interactions between Nanoparticles and Polymer Brushes: Molecular Dynamics Simulations and Self-consistent Field Theory Calculations

NASA Astrophysics Data System (ADS)

Cheng, Shengfeng; Wen, Chengyuan; Egorov, Sergei

2015-03-01

Molecular dynamics simulations and self-consistent field theory calculations are employed to study the interactions between a nanoparticle and a polymer brush at various densities of chains grafted to a plane. Simulations with both implicit and explicit solvent are performed. In either case the nanoparticle is loaded to the brush at a constant velocity. Then a series of simulations are performed to compute the force exerted on the nanoparticle that is fixed at various distances from the grafting plane. The potential of mean force is calculated and compared to the prediction based on a self-consistent field theory. Our simulations show that the explicit solvent leads to effects that are not captured in simulations with implicit solvent, indicating the importance of including explicit solvent in molecular simulations of such systems. Our results also demonstrate an interesting correlation between the force on the nanoparticle and the density profile of the brush. We gratefully acknowledge the support of NVIDIA Corporation with the donation of the Tesla K40 GPU used for this research.

First Lunar Wake Passage of ARTEMIS: Discrimination of Wake Effects and Solar Wind Fluctuations by 3D Hybrid Simulations

NASA Technical Reports Server (NTRS)

Wiehle, S.; Plaschke, F.; Motschmann, U.; Glassmeier, K. H.; Auster, H. U.; Angelopoulos, V.; Mueller, J.; Kriegel, H.; Georgescu, E.; Halekas, J.;

A novel electron accelerator for MRI-Linac radiotherapy

PubMed Central

Whelan, Brendan; Gierman, Stephen; Holloway, Lois; Schmerge, John; Keall, Paul; Fahrig, Rebecca

2016-01-01

Purpose: MRI guided radiotherapy is a rapidly growing field; however, current electron accelerators are not designed to operate in the magnetic fringe fields of MRI scanners. As such, current MRI-Linac systems require magnetic shielding, which can degrade MR image quality and limit system flexibility. The purpose of this work was to develop and test a novel medical electron accelerator concept which is inherently robust to operation within magnetic fields for in-line MRI-Linac systems. Methods: Computational simulations were utilized to model the accelerator, including the thermionic emission process, the electromagnetic fields within the accelerating structure, and resulting particle trajectories through these fields. The spatial and energy characteristics of the electron beam were quantified at the accelerator target and compared to published data for conventional accelerators. The model was then coupled to the fields from a simulated 1 T superconducting magnet and solved for cathode to isocenter distances between 1.0 and 2.4 m; the impact on the electron beam was quantified. Results: For the zero field solution, the average current at the target was 146.3 mA, with a median energy of 5.8 MeV (interquartile spread of 0.1 MeV), and a spot size diameter of 1.5 mm full-width-tenth-maximum. Such an electron beam is suitable for therapy, comparing favorably to published data for conventional systems. The simulated accelerator showed increased robustness to operation in in-line magnetic fields, with a maximum current loss of 3% compared to 85% for a conventional system in the same magnetic fields. Conclusions: Computational simulations suggest that replacing conventional DC electron sources with a RF based source could be used to develop medical electron accelerators which are robust to operation in in-line magnetic fields. This would enable the development of MRI-Linac systems with no magnetic shielding around the Linac and reduce the requirements for optimization of magnetic fringe field, simplify design of the high-field magnet, and increase system flexibility. PMID:26936713

Three-dimensional particle-in-cell simulation on gain saturation effect of microchannel plate

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

Wang, Qiangqiang; Yuan, Zheng; Cao, Zhurong, E-mail: cao33jin@aliyun.com

We present here the results of the simulation work, using the three-dimensional particle-in-cell method, on the performance of the lead glass microchannel plate under saturated state. We calculated the electron cascade process with different DC bias voltages under both self-consistent condition and non-self-consistent condition. The comparative results have demonstrated that the strong self-consistent field can suppress the cascade process and make the microchannel plate saturated. The simulation results were also compared to the experimental data and good agreement was obtained. The simulation results also show that the electron multiplication process in the channel is accompanied by the buildup process ofmore » positive charges in the channel wall. Though the interactions among the secondary electron cloud in the channel, the positive charges in the channel wall, and the external acceleration field can make the electron-surface collision more frequent, the collision energy will be inevitably reduced, thus the electron gain will also be reduced.« less

Study on the wind field and pollutant dispersion in street canyons using a stable numerical method.

PubMed

Xia, Ji-Yang; Leung, Dennis Y C

2005-01-01

A stable finite element method for the time dependent Navier-Stokes equations was used for studying the wind flow and pollutant dispersion within street canyons. A three-step fractional method was used to solve the velocity field and the pressure field separately from the governing equations. The Streamline Upwind Petrov-Galerkin (SUPG) method was used to get stable numerical results. Numerical oscillation was minimized and satisfactory results can be obtained for flows at high Reynolds numbers. Simulating the flow over a square cylinder within a wide range of Reynolds numbers validates the wind field model. The Strouhal numbers obtained from the numerical simulation had a good agreement with those obtained from experiment. The wind field model developed in the present study is applied to simulate more complex flow phenomena in street canyons with two different building configurations. The results indicated that the flow at rooftop of buildings might not be assumed parallel to the ground as some numerical modelers did. A counter-clockwise rotating vortex may be found in street canyons with an inflow from the left to right. In addition, increasing building height can increase velocity fluctuations in the street canyon under certain circumstances, which facilitate pollutant dispersion. At high Reynolds numbers, the flow regimes in street canyons do not change with inflow velocity.

Equivalent circuit simulation of HPEM-induced transient responses at nonlinear loads

NASA Astrophysics Data System (ADS)

Kotzev, Miroslav; Bi, Xiaotang; Kreitlow, Matthias; Gronwald, Frank

2017-09-01

In this paper the equivalent circuit modeling of a nonlinearly loaded loop antenna and its transient responses to HPEM field excitations are investigated. For the circuit modeling the general strategy to characterize the nonlinearly loaded antenna by a linear and a nonlinear circuit part is pursued. The linear circuit part can be determined by standard methods of antenna theory and numerical field computation. The modeling of the nonlinear circuit part requires realistic circuit models of the nonlinear loads that are given by Schottky diodes. Combining both parts, appropriate circuit models are obtained and analyzed by means of a standard SPICE circuit simulator. It is the main result that in this way full-wave simulation results can be reproduced. Furthermore it is clearly seen that the equivalent circuit modeling offers considerable advantages with respect to computation speed and also leads to improved physical insights regarding the coupling between HPEM field excitation and nonlinearly loaded loop antenna.

Simulation of plasma double-layer structures

NASA Technical Reports Server (NTRS)

Borovsky, J. E.; Joyce, G.

1982-01-01

Electrostatic plasma double layers are numerically simulated by means of a magnetized 2 1/2 dimensional particle in cell method. The investigation of planar double layers indicates that these one dimensional potential structures are susceptible to periodic disruption by instabilities in the low potential plasmas. Only a slight increase in the double layer thickness with an increase in its obliqueness to the magnetic field is observed. Weak magnetization results in the double layer electric field alignment of accelerated particles and strong magnetization results in their magnetic field alignment. The numerical simulations of spatially periodic two dimensional double layers also exhibit cyclical instability. A morphological invariance in two dimensional double layers with respect to the degree of magnetization implies that the potential structures scale with Debye lengths rather than with gyroradii. Electron beam excited electrostatic electron cyclotron waves and (ion beam driven) solitary waves are present in the plasmas adjacent to the double layers.

Magnetic field effect on the structural properties of a peptide model: Molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Housaindokht, Mohammad Reza; Moosavi, Fatemeh

2018-06-01

The effect of magnetization on the properties of a system containing a peptide model is studied by molecular dynamics simulation at a range of 298-318 K. Two mole fractions of 0.001 and 0.002 of peptide were simulated and the variation of hydrogen bond number, orientational ordering parameter, gyration radius, mean square displacement, as well as radial distribution function, were under consideration. The results show that applying magnetic field will increase the number of hydrogen bonds between water molecules by clustering them and decreases the interaction of water and peptide. This reduction may cause more available free space and enhance the movement of the peptide. As a result, the diffusion coefficient of the peptide becomes greater and its conformation changes. Orientational ordering parameter besides radius of gyration demonstrates that peptide is expanded by static magnetic field and its orientational ordering parameter is affected.

Simulation of self-generated magnetic fields in an inertial fusion hohlraum environment

DOE PAGES

Farmer, W. A.; Koning, J. M.; Strozzi, D. J.; ...

2017-05-09

Here, we present radiation-hydrodynamic simulations of self-generated magnetic field in a hohlraum, which show an increased temperature in large regions of the underdense fill. Non-parallel gradients in electron density and temperature in a laser-heated plasma give rise to a self-generated field by the “Biermann battery” mechanism. Here, HYDRA simulations of three hohlraum designs on the National Ignition Facility are reported, which use a partial magnetohydrodynamic (MHD) description that includes the self-generated source term, resistive dissipation, and advection of the field due to both the plasma flow and the Nernst term. Anisotropic electron heat conduction parallel and perpendicular to the fieldmore » is included, but not the Righi-Leduc heat flux. The field strength is too small to compete significantly with plasma pressure, but affects plasma conditions by reducing electron heat conduction perpendicular to the field. Significant reductions in heat flux can occur, especially for high Z plasma, at modest values of the Hall parameter, Ω eτ ei≲1, where Ω e = eB/m ec and τ ei is the electron-ion collision time. The inclusion of MHD in the simulations leads to 1 keV hotter electron temperatures in the laser entrance hole and high- Z wall blowoff, which reduces inverse-bremsstrahlung absorption of the laser beam. This improves propagation of the inner beams pointed at the hohlraum equator, resulting in a symmetry shift of the resulting capsule implosion towards a more prolate shape. The time of peak x-ray production in the capsule shifts later by only 70 ps (within experimental uncertainty), but a decomposition of the hotspot shape into Legendre moments indicates a shift of P 2/P 0 by ~20%. As a result, this indicates that MHD cannot explain why simulated x-ray drive exceeds measured levels, but may be partially responsible for failures to correctly model the symmetry.« less

Dynamic modelling and simulation of linear Fresnel solar field model based on molten salt heat transfer fluid

NASA Astrophysics Data System (ADS)

Hakkarainen, Elina; Tähtinen, Matti

2016-05-01

Demonstrations of direct steam generation (DSG) in linear Fresnel collectors (LFC) have given promising results related to higher steam parameters compared to the current state-of-the-art parabolic trough collector (PTC) technology using oil as heat transfer fluid (HTF). However, DSG technology lacks feasible solution for long-term thermal energy storage (TES) system. This option is important for CSP technology in order to offer dispatchable power. Recently, molten salts have been proposed to be used as HTF and directly as storage medium in both line-focusing solar fields, offering storage capacity of several hours. This direct molten salt (DMS) storage concept has already gained operational experience in solar tower power plant, and it is under demonstration phase both in the case of LFC and PTC systems. Dynamic simulation programs offer a valuable effort for design and optimization of solar power plants. In this work, APROS dynamic simulation program is used to model a DMS linear Fresnel solar field with two-tank TES system, and example simulation results are presented in order to verify the functionality of the model and capability of APROS for CSP modelling and simulation.

Meridional Circulation Dynamics from 3D Magnetohydrodynamic Global Simulations of Solar Convection

NASA Astrophysics Data System (ADS)

Passos, Dário; Charbonneau, Paul; Miesch, Mark

2015-02-01

The form of solar meridional circulation is a very important ingredient for mean field flux transport dynamo models. However, a shroud of mystery still surrounds this large-scale flow, given that its measurement using current helioseismic techniques is challenging. In this work, we use results from three-dimensional global simulations of solar convection to infer the dynamical behavior of the established meridional circulation. We make a direct comparison between the meridional circulation that arises in these simulations and the latest observations. Based on our results, we argue that there should be an equatorward flow at the base of the convection zone at mid-latitudes, below the current maximum depth helioseismic measures can probe (0.75 {{R}⊙ }). We also provide physical arguments to justify this behavior. The simulations indicate that the meridional circulation undergoes substantial changes in morphology as the magnetic cycle unfolds. We close by discussing the importance of these dynamical changes for current methods of observation which involve long averaging periods of helioseismic data. Also noteworthy is the fact that these topological changes indicate a rich interaction between magnetic fields and plasma flows, which challenges the ubiquitous kinematic approach used in the vast majority of mean field dynamo simulations.

Simulating the effects of upstream turbulence on dispersion around a building

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

Zhang, Y.Q.; Arya, S.P.S.; Huber, A.H.

The effects of high turbulence versus no turbulence in a sheared boundary-layer flow approaching a building are being investigated by a turbulent kinetic energy/dissipation model (TEMPEST). The effects on both the mean flow and the concentration field around a cubical building are presented. The numerical simulations demonstrate significant effects due to the differences in the incident flow. The addition of upstream turbulence results in a reduced size of the cavity directly behind the building. The velocity deficits in the wake strongly depend on the upstream turbulence intensities. The accuracy of numerical simulations is verified by comparing the predicted mean flowmore » and concentration fields with the wind tunnel measurements of Castro and Robins (1977) and Robins and Castro (1977, 1975). Comparing the results with experimental data, the authors show that the TEMPEST model can reasonably simulate the mean flow. The numerical simulations of the concentration fields due to a source on the roof-top of the building are presented. Both the value and the position of the maximum ground-level concentration are changed dramatically due to the effects of the upstream level of turblence.« less

High-Rise Buildings versus Outdoor Thermal Environment in Chongqing

PubMed Central

Lu, Jun; Chen, Jin-hua; Tang, Ying; Feng, Yuan; Wang, Jin-sha

2007-01-01

This paper gives a brief description of the over quick urbanization since Chongqing, one of the biggest cities in China, has been a municipality directly under the Central Government in 1997, excessive development and exceeding increase of high-rise buildings because of its special geographical position which finally leads to the worsening of the urban outdoor thermal environment. Then, this paper makes a bright balance to the field measurement and simulated results of the wind speed field, temperature field of one multifunctional high-rise building in Chongqing university located in the city center, and the contrasted results validate the correctness of CFD in the outdoor thermal environmental simulation, expose the disadvantages of high-rise buildings on the aspects of blocking the wind field, decreasing wind speed which results in accumulation of the air-conditioning heat revolving around and periscian region where sunshine can not rip into. Finally, in order to improve the urban outdoor thermal environment near the high-rise buildings especially for the angle of natural ventilation, this paper simulates the wind environment in different architectural compositions and architectural layouts by CFD, and the simulated results show that freestyle and tower buildings which can guarantee the wind speed and take the air-conditioning heat away are much suitable and reasonable for the special Chongqing geography. These conclusions can also be used as a reference in other mountain cities, especially for the one with a great number of populations. PMID:28903222

Formation and field-driven dynamics of nematic spheroids.

PubMed

Fu, Fred; Abukhdeir, Nasser Mohieddin

2017-07-19

Unlike the canonical application of liquid crystals (LCs), LC displays, emerging technologies based on LC materials are increasingly leveraging the presence of nanoscale defects. The inherent nanoscale characteristics of LC defects present both significant opportunities as well as barriers for the application of this fascinating class of materials. Simulation-based approaches to the study of the effects of confinement and interface anchoring conditions on LC domains has resulted in significant progress over the past decade, where simulations are now able to access experimentally-relevant length scales while simultaneously capturing nanoscale defect structures. In this work, continuum simulations were performed in order to study the dynamics of micron-scale nematic LC spheroids of varying shape. Nematic spheroids are one of the simplest inherently defect-containing LC structures and are relevant to polymer-dispersed LC-based "smart" window technology. Simulation results include nematic phase formation and external field-switching dynamics of nematic spheroids ranging in shape from oblate to prolate. Results include both qualitative and quantitative insight into the complex coupling of nanoscale defect dynamics and structure transitions to micron-scale reorientation. Dynamic mechanisms are presented and related to structural transitions in LC defects present in the nematic domain. Domain-averaged metrics including order parameters and response times are determined for a range of experimentally-accessible electric field strengths. These results have both fundamental and technological relevance, in that increased understanding of LC dynamics in the presence of defects is a key barrier to continued advancement in the field.

Robustness and Uncertainty: Applications for Policy in Climate and Hydrological Modeling

NASA Astrophysics Data System (ADS)

Fields, A. L., III

2015-12-01

Policymakers must often decide how to proceed when presented with conflicting simulation data from hydrological, climatological, and geological models. While laboratory sciences often appeal to the reproducibility of results to argue for the validity of their conclusions, simulations cannot use this strategy for a number of pragmatic and methodological reasons. However, robustness of predictions and causal structures can serve the same function for simulations as reproducibility does for laboratory experiments and field observations in either adjudicating between conflicting results or showing that there is insufficient justification to externally validate the results. Additionally, an interpretation of the argument from robustness is presented that involves appealing to the convergence of many well-built and diverse models rather than the more common version which involves appealing to the probability that one of a set of models is likely to be true. This interpretation strengthens the case for taking robustness as an additional requirement for the validation of simulation results and ultimately supports the idea that computer simulations can provide information about the world that is just as trustworthy as data from more traditional laboratory studies and field observations. Understanding the importance of robust results for the validation of simulation data is especially important for policymakers making decisions on the basis of potentially conflicting models. Applications will span climate, hydrological, and hydroclimatological models.

A Three-dimensional Simulation of a Magnetized Accretion Disk: Fast Funnel Accretion onto a Weakly Magnetized Star

NASA Astrophysics Data System (ADS)

Takasao, Shinsuke; Tomida, Kengo; Iwasaki, Kazunari; Suzuki, Takeru K.

2018-04-01

We present the results of a global, three-dimensional magnetohydrodynamics simulation of an accretion disk with a rotating, weakly magnetized central star. The disk is threaded by a weak, large-scale poloidal magnetic field, and the central star has no strong stellar magnetosphere initially. Our simulation investigates the structure of the accretion flows from a turbulent accretion disk onto the star. The simulation reveals that fast accretion onto the star at high latitudes occurs even without a stellar magnetosphere. We find that the failed disk wind becomes the fast, high-latitude accretion as a result of angular momentum exchange mediated by magnetic fields well above the disk, where the Lorentz force that decelerates the rotational motion of gas can be comparable to the centrifugal force. Unlike the classical magnetospheric accretion scenario, fast accretion streams are not guided by magnetic fields of the stellar magnetosphere. Nevertheless, the accretion velocity reaches the free-fall velocity at the stellar surface due to the efficient angular momentum loss at a distant place from the star. This study provides a possible explanation why Herbig Ae/Be stars whose magnetic fields are generally not strong enough to form magnetospheres also show indications of fast accretion. A magnetically driven jet is not formed from the disk in our model. The differential rotation cannot generate sufficiently strong magnetic fields for the jet acceleration because the Parker instability interrupts the field amplification.

Regional model simulation of summer rainfall over the Philippines: Effect of choice of driving fields and ocean flux schemes

NASA Astrophysics Data System (ADS)

Francisco, R. V.; Argete, J.; Giorgi, F.; Pal, J.; Bi, X.; Gutowski, W. J.

2006-09-01

The latest version of the Abdus Salam International Centre for Theoretical Physics (ICTP) regional model RegCM is used to investigate summer monsoon precipitation over the Philippine archipelago and surrounding ocean waters, a region where regional climate models have not been applied before. The sensitivity of simulated precipitation to driving lateral boundary conditions (NCEP and ERA40 reanalyses) and ocean surface flux scheme (BATS and Zeng) is assessed for 5 monsoon seasons. The ability of the RegCM to simulate the spatial patterns and magnitude of monsoon precipitation is demonstrated, both in response to the prominent large scale circulations over the region and to the local forcing by the physiographical features of the Philippine islands. This provides encouraging indications concerning the development of a regional climate modeling system for the Philippine region. On the other hand, the model shows a substantial sensitivity to the analysis fields used for lateral boundary conditions as well as the ocean surface flux schemes. The use of ERA40 lateral boundary fields consistently yields greater precipitation amounts compared to the use of NCEP fields. Similarly, the BATS scheme consistently produces more precipitation compared to the Zeng scheme. As a result, different combinations of lateral boundary fields and surface ocean flux schemes provide a good simulation of precipitation amounts and spatial structure over the region. The response of simulated precipitation to using different forcing analysis fields is of the same order of magnitude as the response to using different surface flux parameterizations in the model. As a result it is difficult to unambiguously establish which of the model configurations is best performing.

Global Fluxon Modeling of the Solar Corona and Inner Heliosphere

NASA Astrophysics Data System (ADS)

Lamb, D. A.; DeForest, C. E.

2017-12-01

The fluxon approach to MHD modeling enables simulations of low-beta plasmas in the absence of undesirable numerical effects such as diffusion and magnetic reconnection. The magnetic field can be modeled as a collection of discrete field lines ("fluxons") containing a set amount of magnetic flux in a prescribed field topology. Due to the fluxon model's pseudo-Lagrangian grid, simulations can be completed in a fraction of the time of traditional grid-based simulations, enabling near-real-time simulations of the global magnetic field structure and its influence on solar wind properties. Using SDO/HMI synoptic magnetograms as lower magnetic boundary conditions, and a separate one-dimensional fluid flow model attached to each fluxon, we compare the resulting fluxon relaxations with other commonly-used global models (such as PFSS), and with white-light images of the corona (including the August 2017 total solar eclipse). Finally, we show the computed magnetic field expansion ratio, and the modeled solar wind speed near the coronal-heliospheric transition. Development of the fluxon MHD model FLUX (the Field Line Universal relaXer), has been funded by NASA's Living with a Star program and by Southwest Research Institute.

Ab Initio Simulations of a Supernova-driven Galactic Dynamo in an Isolated Disk Galaxy

DOE PAGES

Butsky, Iryna; Zrake, Jonathan; Kim, Ji-hoon; ...

2017-07-10

Here, we study the magnetic field evolution of an isolated spiral galaxy, using isolated Milky Way–mass galaxy formation simulations and a novel prescription for magnetohydrodynamic (MHD) supernova feedback. Our main result is that a galactic dynamo can be seeded and driven by supernova explosions, resulting in magnetic fields whose strength and morphology are consistent with observations. In our model, supernovae supply thermal energy and a low-level magnetic field along with their ejecta. The thermal expansion drives turbulence, which serves a dual role by efficiently mixing the magnetic field into the interstellar medium and amplifying it by means of a turbulentmore » dynamo. The computational prescription for MHD supernova feedback has been implemented within the publicly available ENZO code and is fully described in this paper. This improves upon ENZO's existing modules for hydrodynamic feedback from stars and active galaxies. We find that the field attains microgauss levels over gigayear timescales throughout the disk. The field also develops a large-scale structure, which appears to be correlated with the disk's spiral arm density structure. We find that seeding of the galactic dynamo by supernova ejecta predicts a persistent correlation between gas metallicity and magnetic field strength. We also generate all-sky maps of the Faraday rotation measure from the simulation-predicted magnetic field, and we present a direct comparison with observations.« less

Ab Initio Simulations of a Supernova-driven Galactic Dynamo in an Isolated Disk Galaxy

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

Butsky, Iryna; Zrake, Jonathan; Kim, Ji-hoon

We study the magnetic field evolution of an isolated spiral galaxy, using isolated Milky Way–mass galaxy formation simulations and a novel prescription for magnetohydrodynamic (MHD) supernova feedback. Our main result is that a galactic dynamo can be seeded and driven by supernova explosions, resulting in magnetic fields whose strength and morphology are consistent with observations. In our model, supernovae supply thermal energy and a low-level magnetic field along with their ejecta. The thermal expansion drives turbulence, which serves a dual role by efficiently mixing the magnetic field into the interstellar medium and amplifying it by means of a turbulent dynamo.more » The computational prescription for MHD supernova feedback has been implemented within the publicly available ENZO code and is fully described in this paper. This improves upon ENZO 's existing modules for hydrodynamic feedback from stars and active galaxies. We find that the field attains microgauss levels over gigayear timescales throughout the disk. The field also develops a large-scale structure, which appears to be correlated with the disk’s spiral arm density structure. We find that seeding of the galactic dynamo by supernova ejecta predicts a persistent correlation between gas metallicity and magnetic field strength. We also generate all-sky maps of the Faraday rotation measure from the simulation-predicted magnetic field, and we present a direct comparison with observations.« less

Ab Initio Simulations of a Supernova-driven Galactic Dynamo in an Isolated Disk Galaxy

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

Butsky, Iryna; Zrake, Jonathan; Kim, Ji-hoon

Here, we study the magnetic field evolution of an isolated spiral galaxy, using isolated Milky Way–mass galaxy formation simulations and a novel prescription for magnetohydrodynamic (MHD) supernova feedback. Our main result is that a galactic dynamo can be seeded and driven by supernova explosions, resulting in magnetic fields whose strength and morphology are consistent with observations. In our model, supernovae supply thermal energy and a low-level magnetic field along with their ejecta. The thermal expansion drives turbulence, which serves a dual role by efficiently mixing the magnetic field into the interstellar medium and amplifying it by means of a turbulentmore » dynamo. The computational prescription for MHD supernova feedback has been implemented within the publicly available ENZO code and is fully described in this paper. This improves upon ENZO's existing modules for hydrodynamic feedback from stars and active galaxies. We find that the field attains microgauss levels over gigayear timescales throughout the disk. The field also develops a large-scale structure, which appears to be correlated with the disk's spiral arm density structure. We find that seeding of the galactic dynamo by supernova ejecta predicts a persistent correlation between gas metallicity and magnetic field strength. We also generate all-sky maps of the Faraday rotation measure from the simulation-predicted magnetic field, and we present a direct comparison with observations.« less

Influence of electric field on the hydrogen bond network of water.

PubMed

Suresh, S J; Satish, A V; Choudhary, A

2006-02-21

Understanding the inherent response of water to an external electric (E)-field is useful towards decoupling the role of E-field and surface in several practically encountered situations, such as that near an ion, near a charged surface, or within a biological nanopore. While this problem has been studied in some detail through simulations in the past, it has not been very amenable for theoretical analysis owing to the complexities presented by the hydrogen (H) bond interactions in water. It is also difficult to perform experiments with water in externally imposed, high E-fields owing to dielectric breakdown problems; it is hence all the more important that theoretical progress in this area complements the progress achieved through simulations. In an attempt to fill this lacuna, we develop a theory based on relatively simple concepts of reaction equilibria and Boltzmann distribution. The results are discussed in three parts: one pertaining to a comparison of the key features of the theory vis a vis published simulation/experimental results; second pertaining to insights into the H-bond stoichiometry and molecular orientations at different field strengths and temperatures; and the third relating to a surprising but explainable finding that H-bonds can stabilize molecules whose dipoles are oriented perpendicular to the direction of field (in addition to the E-field and H-bonds both stabilizing molecules with dipoles aligned in the direction of the field).

A Very Large Eddy Simulation of the Nonreacting Flow in a Single-Element Lean Direct Injection Combustor Using PRNS with a Nonlinear Subscale Model

NASA Technical Reports Server (NTRS)

Shih, Tsan-Hsing; Liu, Nan-Suey

2009-01-01

Very large eddy simulation (VLES) of the nonreacting turbulent flow in a single-element lean direct injection (LDI) combustor has been successfully performed via the approach known as the partially resolved numerical simulation (PRNS/VLES) using a nonlinear subscale model. The grid is the same as the one used in a previous RANS simulation, which was considered as too coarse for a traditional LES simulation. In this study, we first carry out a steady RANS simulation to provide the initial flow field for the subsequent PRNS/VLES simulation. We have also carried out an unsteady RANS (URANS) simulation for the purpose of comparing its results with that of the PRNS/VLES simulation. In addition, these calculated results are compared with the experimental data. The present effort has demonstrated that the PRNS/VLES approach, while using a RANS type of grid, is able to reveal the dynamically important, unsteady large-scale turbulent structures occurring in the flow field of a single-element LDI combustor. The interactions of these coherent structures play a critical role in the dispersion of the fuel, hence, the mixing between the fuel and the oxidizer in a combustor.

Interaction of the geomagnetic field with northward interplanetary magnetic field

NASA Astrophysics Data System (ADS)

Bhattarai, Shree Krishna

The interaction of the solar wind with Earth's magnetic field causes the transfer of momentum and energy from the solar wind to geospace. The study of this interaction is gaining significance as our society is becoming more and more space based, due to which, predicting space weather has become more important. The solar wind interacts with the geomagnetic field primarily via two processes: viscous interaction and the magnetic reconnection. Both of these interactions result in the generation of an electric field in Earth's ionosphere. The overall topology and dynamics of the magnetosphere, as well as the electric field imposed on the ionosphere, vary with speed, density, and magnetic field orientation of the solar wind as well as the conductivity of the ionosphere. In this dissertation, I will examine the role of northward interplanetary magnetic field (IMF) and discuss the global topology of the magnetosphere and the interaction with the ionosphere using results obtained from the Lyon-Fedder-Mobarry (LFM) simulation. The electric potentials imposed on the ionosphere due to viscous interaction and magnetic reconnection are called the viscous and the reconnection potentials, respectively. A proxy to measure the overall effect of these potentials is to measure the cross polar potential (CPP). The CPP is defined as the difference between the maximum and the minimum of the potential in a given polar ionosphere. I will show results from the LFM simulation showing saturation of the CPP during periods with purely northward IMF of sufficiently large magnitude. I will further show that the viscous potential, which was assumed to be independent of IMF orientation until this work, is reduced during periods of northward IMF. Furthermore, I will also discuss the implications of these results for a simulation of an entire solar rotation.

Using DOUBLE STAR and CLUSTER Synoptic Observations to Test Global MHD Simulations of the Large-scale Topology of the Dayside Merging Region

NASA Astrophysics Data System (ADS)

Berchem, J.; Marchaudon, A.; Bosqued, J.; Escoubet, C. P.; Dunlop, M.; Owen, C. J.; Reme, H.; Balogh, A.; Carr, C.; Fazakerley, A. N.; Cao, J. B.

2005-12-01

Synoptic measurements from the DOUBLE STAR and CLUSTER spacecraft offer a unique opportunity to evaluate global models in simulating the complex topology and dynamics of the dayside merging region. We compare observations from the DOUBLE STAR TC-1 and CLUSTER spacecraft on May 8, 2004 with the predictions from a three-dimensional magnetohydrodynamic (MHD) simulation that uses plasma and magnetic field parameters measured upstream of the bow shock by the WIND spacecraft. Results from the global simulation are consistent with the large-scale features observed by CLUSTER and TC-1. We discuss topological changes and plasma flows at the dayside magnetospheric boundary inferred from the simulation results. The simulation shows that the DOUBLE STAR spacecraft passed through the dawn side merging region as the IMF rotated. In particular, the simulation indicates that at times TC-1 was very close to the merging region. In addition, we found that the bifurcation of the merging region in the simulation results is consistent with predictions by the antiparallel merging model. However, because of the draping of the magnetosheath field lines over the magnetopause, the positions and shape of the merging region differ significantly from those predicted by the model.

Hydro- and morphodynamic tsunami simulations for the Ambrakian Gulf (Greece) and comparison with geoscientific field traces

NASA Astrophysics Data System (ADS)

Röbke, B. R.; Schüttrumpf, H.; Vött, A.

2018-04-01

In order to derive local tsunami risks for a particular coast, hydro- and morphodynamic numerical models that are calibrated and compared with sedimentary field data of past tsunami impacts have proven very effective. While this approach has widely been used with regard to recent tsunami events, comparable investigations into pre-/historical tsunami impacts hardly exist, which is the objective of this study focusing on the Ambrakian Gulf in northwestern Greece. The Ambrakian Gulf is located in the most active seismotectonic and by this most tsunamigenic area of the Mediterranean. Accordingly, palaeotsunami field studies have revealed repeated tsunami impacts on the gulf during the past 8000 yr. The current study analyses 151 vibracores of the Ambrakian Gulf coast in order to evaluate tsunami signals in the sedimentary record. Based on a hydro- and morphodynamic numerical model of the study area, various tsunami waves are simulated with the aim of finding scenarios that compare favourably with tsunami deposits detected in the field. Both, field data and simulation results suggest a decreasing tsunami influence from the western to the eastern Ambrakian Gulf. Various scenarios are needed to explain tsunami deposits in different parts of the gulf. Whereas shorter period tsunami waves (T = 30 min) from the south and west compare favourably with field data in the western gulf, longer period waves (T = 80 min) from a western direction show the best agreement with tsunami sediments detected in southwestern Aktio Headland and in the more central parts of the Ambrakian Gulf including Lake Voulkaria. Tsunamis from the southwest generally do not accord with field traces. Besides the spatial sediment distribution, the numerical model accurately reflects the sedimentary composition of the detected event deposits and reproduces a number of essential features typical of tsunamites, which were also observed in the field. Such include fining- and thinning-landward and the marine character of the deposits. By contrast, the simulated thickness of tsunami sediments usually lags behind the observed thickness in the field and some event layers cannot be explained by any of the simulated scenarios. Regarding the frequency of past tsunami events and their spatial dimensions indicated by both field data and simulation results, a high tsunami risk has to be derived for the Ambrakian Gulf.

Simulation studies of nucleation of ferroelectric polarization reversal.

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

Brennecka, Geoffrey L.; Winchester, Benjamin Michael

2014-08-01

Electric field-induced reversal of spontaneous polarization is the defining characteristic of a ferroelectric material, but the process(es) and mechanism(s) associated with the initial nucleation of reverse-polarity domains are poorly understood. This report describes studies carried out using phase field modeling of LiTaO 3, a relatively simple prototype ferroelectric material, in order to explore the effects of either mechanical deformation or optically-induced free charges on nucleation and resulting domain configuration during field-induced polarization reversal. Conditions were selected to approximate as closely as feasible those of accompanying experimental work in order to provide not only support for the experimental work but alsomore » ensure that additional experimental validation of the simulations could be carried out in the future. Phase field simulations strongly support surface mechanical damage/deformation as effective for dramatically reducing the overall coercive field (Ec) via local field enhancements. Further, optically-nucleated polarization reversal appears to occur via stabilization of latent nuclei via the charge screening effects of free charges.« less

Kicker field simulation and measurement for the muon g-2 experiment at FNAL

NASA Astrophysics Data System (ADS)

Chang, Seung Pyo; Kim, Young Im; Choi, Jihoon; Semertzidis, Yannis; muon g-2 experiment Collaboration

2017-01-01

In the Muon g-2 experiment, muon beam is injected to the storage ring in a slightly tilted orbit whose center is 77 mm away from the center of the ring. The kicker is needed to send the muon beam to the central orbit. The magnetic kicker is designed for the experiment and about 0.1 Tm field integral is needed. The peak current pulse is 4200 A to make this field integral. This strong kicker pulse could make unwanted eddy current occur. This eddy current could spoil the main magnetic field of the storage ring. This could be a critical threat to the precision of experiment. The kicker field simulation has done using OPERA to estimate the effects. Also the kicker field should be measured based on Faraday effect. The measurement has tested in the lab before install the experiment area. In this presentation, the simulation and measurement results will be discussed. This work was supported by IBS-R017-D1-2016-a00.

DNA Polymorphism: A Comparison of Force Fields for Nucleic Acids

PubMed Central

Reddy, Swarnalatha Y.; Leclerc, Fabrice; Karplus, Martin

2003-01-01

The improvements of the force fields and the more accurate treatment of long-range interactions are providing more reliable molecular dynamics simulations of nucleic acids. The abilities of certain nucleic acid force fields to represent the structural and conformational properties of nucleic acids in solution are compared. The force fields are AMBER 4.1, BMS, CHARMM22, and CHARMM27; the comparison of the latter two is the primary focus of this paper. The performance of each force field is evaluated first on its ability to reproduce the B-DNA decamer d(CGATTAATCG)2 in solution with simulations in which the long-range electrostatics were treated by the particle mesh Ewald method; the crystal structure determined by Quintana et al. (1992) is used as the starting point for all simulations. A detailed analysis of the structural and solvation properties shows how well the different force fields can reproduce sequence-specific features. The results are compared with data from experimental and previous theoretical studies. PMID:12609851

Rigorous numerical modeling of scattering-type scanning near-field optical microscopy and spectroscopy

NASA Astrophysics Data System (ADS)

Chen, Xinzhong; Lo, Chiu Fan Bowen; Zheng, William; Hu, Hai; Dai, Qing; Liu, Mengkun

2017-11-01

Over the last decade, scattering-type scanning near-field optical microscopy and spectroscopy have been widely used in nano-photonics and material research due to their fine spatial resolution and broad spectral range. A number of simplified analytical models have been proposed to quantitatively understand the tip-scattered near-field signal. However, a rigorous interpretation of the experimental results is still lacking at this stage. Numerical modelings, on the other hand, are mostly done by simulating the local electric field slightly above the sample surface, which only qualitatively represents the near-field signal rendered by the tip-sample interaction. In this work, we performed a more comprehensive numerical simulation which is based on realistic experimental parameters and signal extraction procedures. By directly comparing to the experiments as well as other simulation efforts, our methods offer a more accurate quantitative description of the near-field signal, paving the way for future studies of complex systems at the nanoscale.

Two- and three-dimensional turbine blade row flow field simulations

NASA Technical Reports Server (NTRS)

Buggeln, R. C.; Briley, W. R.; Mcdonald, H.; Shamroth, S. J.; Weinberg, B. C.

1987-01-01

Work performed in the numerical simulation of turbine passage flows via a Navier-Stokes approach is discussed. Both laminar and turbulent simulations in both two and three dimensions are discussed. An outline of the approach, background, and an overview of the results are given.

Monte Carlo study of the impact of a magnetic field on the dose distribution in MRI-guided HDR brachytherapy using Ir-192

NASA Astrophysics Data System (ADS)

Beld, E.; Seevinck, P. R.; Lagendijk, J. J. W.; Viergever, M. A.; Moerland, M. A.

2016-09-01

In the process of developing a robotic MRI-guided high-dose-rate (HDR) prostate brachytherapy treatment, the influence of the MRI scanner’s magnetic field on the dose distribution needs to be investigated. A magnetic field causes a deflection of electrons in the plane perpendicular to the magnetic field, and it leads to less lateral scattering along the direction parallel with the magnetic field. Monte Carlo simulations were carried out to determine the influence of the magnetic field on the electron behavior and on the total dose distribution around an Ir-192 source. Furthermore, the influence of air pockets being present near the source was studied. The Monte Carlo package Geant4 was utilized for the simulations. The simulated geometries consisted of a simplified point source inside a water phantom. Magnetic field strengths of 0 T, 1.5 T, 3 T, and 7 T were considered. The simulation results demonstrated that the dose distribution was nearly unaffected by the magnetic field for all investigated magnetic field strengths. Evidence was found that, from a dose perspective, the HDR prostate brachytherapy treatment using Ir-192 can be performed safely inside the MRI scanner. No need was found to account for the magnetic field during treatment planning. Nevertheless, the presence of air pockets in close vicinity to the source, particularly along the direction parallel with the magnetic field, appeared to be an important point for consideration.

Monte Carlo study of the impact of a magnetic field on the dose distribution in MRI-guided HDR brachytherapy using Ir-192.

PubMed

Beld, E; Seevinck, P R; Lagendijk, J J W; Viergever, M A; Moerland, M A

2016-09-21

In the process of developing a robotic MRI-guided high-dose-rate (HDR) prostate brachytherapy treatment, the influence of the MRI scanner's magnetic field on the dose distribution needs to be investigated. A magnetic field causes a deflection of electrons in the plane perpendicular to the magnetic field, and it leads to less lateral scattering along the direction parallel with the magnetic field. Monte Carlo simulations were carried out to determine the influence of the magnetic field on the electron behavior and on the total dose distribution around an Ir-192 source. Furthermore, the influence of air pockets being present near the source was studied. The Monte Carlo package Geant4 was utilized for the simulations. The simulated geometries consisted of a simplified point source inside a water phantom. Magnetic field strengths of 0 T, 1.5 T, 3 T, and 7 T were considered. The simulation results demonstrated that the dose distribution was nearly unaffected by the magnetic field for all investigated magnetic field strengths. Evidence was found that, from a dose perspective, the HDR prostate brachytherapy treatment using Ir-192 can be performed safely inside the MRI scanner. No need was found to account for the magnetic field during treatment planning. Nevertheless, the presence of air pockets in close vicinity to the source, particularly along the direction parallel with the magnetic field, appeared to be an important point for consideration.

Electrohydrodynamics of drops in strong electric fields: Simulations and theory

NASA Astrophysics Data System (ADS)

Saintillan, David; Das, Debasish

2016-11-01

Weakly conducting dielectric liquid drops suspended in another dielectric liquid exhibit a wide range of dynamical behaviors when subject to an applied uniform electric field contingent on field strength and material properties. These phenomena are best described by the much celebrated Maylor-Taylor leaky dielectric model that hypothesizes charge accumulation on the drop-fluid interface and prescribes a balance between charge relaxation, the jump in Ohmic currents and charge convection by the interfacial fluid flow. Most previous numerical simulations based on this model have either neglected interfacial charge convection or restricted themselves to axisymmetric drops. In this work, we develop a three-dimensional boundary element method for the complete leaky dielectric model to systematically study the deformation and dynamics of liquid drops in electric fields. The inclusion of charge convection in our simulation permits us to investigate drops in the Quincke regime, in which experiments have demonstrated symmetry-breaking bifurcations leading to steady electrorotation. Our simulation results show excellent agreement with existing experimental data and small deformation theories. ACSPRF Grant 53240-ND9.

A Three-dimensional Magnetohydrodynamic Simulation of the Formation of Solar Chromospheric Jets with Twisted Magnetic Field Lines

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

Iijima, H.; Yokoyama, T., E-mail: h.iijima@isee.nagoya-u.ac.jp

This paper presents a three-dimensional simulation of chromospheric jets with twisted magnetic field lines. Detailed treatments of the photospheric radiative transfer and the equations of state allow us to model realistic thermal convection near the solar surface, which excites various MHD waves and produces chromospheric jets in the simulation. A tall chromospheric jet with a maximum height of 10–11 Mm and lifetime of 8–10 minutes is formed above a strong magnetic field concentration. The magnetic field lines are strongly entangled in the chromosphere, which helps the chromospheric jet to be driven by the Lorentz force. The jet exhibits oscillatory motionmore » as a natural consequence of its generation mechanism. We also find that the produced chromospheric jet forms a cluster with a diameter of several Mm with finer strands. These results imply a close relationship between the simulated jet and solar spicules.« less

Simulation study of the structure and phase behavior of ceramide bilayers and the role of lipid head group chemistry

PubMed Central

Guo, Shan; Moore, Timothy C.; Iacovella, Christopher R.; Strickland, L. Anderson; McCabe, Clare

2014-01-01

Ceramides are known to be a key component of the stratum corneum, the outermost protective layer of the skin that controls barrier function. In this work, molecular dynamics simulations are used to examine the behavior of ceramide bilayers, focusing on non-hydroxy sphingosine (NS) and non-hydroxy phytosphingosine (NP) ceramides. Here, we propose a modified version of the CHARMM force field for ceramide simulation, which is directly compared to the more commonly used GROMOS-based force field of Berger (Biophys. J. 1997, 72); while both force fields are shown to closely match experiment from a structural standpoint at the physiological temperature of skin, the modified CHARMM force field is better able to capture the thermotropic phase transitions observed in experiment. The role of ceramide chemistry and its impact on structural ordering is examined by comparing ceramide NS to NP, using the validated CHARMM-based force field. These simulations demonstrate that changing from ceramide NS to NP results in changes to the orientation of the OH groups in the lipid headgroups. The arrangement of OH groups perpendicular to the bilayer normal for ceramide NP, verse parallel for NS, results in the formation of a distinct hydrogen bonding network, that is ultimately responsible for shifting the gel-to-liquid phase transition to higher temperature, in direct agreement with experiment. PMID:24501589

Numerical modelling of the Madison Dynamo Experiment.

NASA Astrophysics Data System (ADS)

Bayliss, R. A.; Wright, J. C.; Forest, C. B.; O'Connell, R.; Truitt, J. L.

2000-10-01

Growth, saturation and turbulent evolution of the Madison dynamo experiment is investigated numerically using a newly developed 3-D pseudo-spectral simulation of the MHD equations; results of the simulations will be compared to the experimental results obtained from the experiment. The code, Dynamo, is in Fortran90 and allows for full evolution of the magnetic and velocity fields. The induction equation governing B and the Navier-Stokes equation governing V are solved. The code uses a spectral representation via spherical harmonic basis functions of the vector fields in longitude and latitude, and finite differences in the radial direction. The magnetic field evolution has been benchmarked against the laminar kinematic dynamo predicted by M.L. Dudley and R.W. James (M.L. Dudley and R.W. James, Time-dependant kinematic dynamos with stationary flows, Proc. R. Soc. Lond. A 425, p. 407 (1989)). Initial results on magnetic field saturation, generated by the simultaneous evolution of magnetic and velocity fields be presented using a variety of mechanical forcing terms.

3D PIC-MCC simulations of positive streamers in air gaps

NASA Astrophysics Data System (ADS)

Jiang, M.; Li, Y.; Wang, H.; Liu, C.

2017-10-01

Simulation of positive streamer evolution is important for understanding the microscopic physical process in discharges. Simulations described in this paper are done using a 3D Particle-In-Cell, Monte-Carlo-Collision code with photoionization. Three phases of a positive streamer evolution, identified as initiation, propagation, and branching are studied during simulations. A homogeneous electric field is applied between parallel-flat electrodes forming a millimeter air gap to make simulations and analysis more simple and general. Free electrons created by the photoionization process determine initiation, propagation, and branching of the streamers. Electron avalanches form a positive streamer tip, when the space charge of ions at the positive tip dominates the local electric field. The propagation of the positive tip toward a cathode is the result of combinations of the positive tip and secondary avalanches ahead of it. A curved feather-like channel is formed without obvious branches when the electric field between electrodes is 50 kV/cm. However, a channel is formed with obvious branches when the electric field increases up to 60 kV/cm. In contrast to the branches around a sharp needle electrode, branches near the flat anode are formed at a certain distance away from it. Simulated parameters of the streamer such as diameter, maximum electric field, propagation velocity, and electron density at the streamer tip are in a good agreement with those published earlier.

Technical Note: A Monte Carlo study of magnetic-field-induced radiation dose effects in mice

PubMed Central

Liao, Zhongxing; Melancon, Adam D.; Guindani, Michele; Followill, David S.; Tailor, Ramesh C.; Hazle, John D.; Court, Laurence E.

2015-01-01

Purpose: Magnetic fields are known to alter radiation dose deposition. Before patients receive treatment using an MRI-linear accelerator (MRI-Linac), preclinical studies are needed to understand the biological consequences of magnetic-field-induced dose effects. In the present study, the authors sought to identify a beam energy and magnetic field strength combination suitable for preclinical murine experiments. Methods: Magnetic field dose effects were simulated in a mouse lung phantom using various beam energies (225 kVp, 350 kVp, 662 keV [Cs-137], 2 MV, and 1.25 MeV [Co-60]) and magnetic field strengths (0.75, 1.5, and 3 T). The resulting dose distributions were compared with those in a simulated human lung phantom irradiated with a 6 or 8 MV beam and orthogonal 1.5 T magnetic field. Results: In the human lung phantom, the authors observed a dose increase of 45% and 54% at the soft-tissue-to-lung interface and a dose decrease of 41% and 48% at the lung-to-soft-tissue interface for the 6 and 8 MV beams, respectively. In the mouse simulations, the magnetic fields had no measurable effect on the 225 or 350 kVp dose distribution. The dose increases with the Cs-137 beam for the 0.75, 1.5, and 3 T magnetic fields were 9%, 29%, and 42%, respectively. The dose decreases were 9%, 21%, and 37%. For the 2 MV beam, the dose increases were 16%, 33%, and 31% and the dose decreases were 9%, 19%, and 30%. For the Co-60 beam, the dose increases were 19%, 54%, and 44%, and the dose decreases were 19%, 42%, and 40%. Conclusions: The magnetic field dose effects in the mouse phantom using a Cs-137, 3 T combination or a Co-60, 1.5 or 3 T combination most closely resemble those in simulated human treatments with a 6 MV, 1.5 T MRI-Linac. The effects with a Co-60, 1.5 T combination most closely resemble those in simulated human treatments with an 8 MV, 1.5 T MRI-Linac. PMID:26328998

Simulation of an automatically-controlled STOL aircraft in a microwave landing system multipath environment

NASA Technical Reports Server (NTRS)

Toda, M.; Brown, S. C.; Burrous, C. N.

1976-01-01

The simulated response is described of a STOL aircraft to Microwave Landing System (MLS) multipath errors during final approach and touchdown. The MLS azimuth, elevation, and DME multipath errors were computed for a relatively severe multipath environment at Crissy Field California, utilizing an MLS multipath simulation at MIT Lincoln Laboratory. A NASA/Ames six-degree-of-freedom simulation of an automatically-controlled deHavilland C-8A STOL aircraft was used to determine the response to these errors. The results show that the aircraft response to all of the Crissy Field MLS multipath errors was small. The small MLS azimuth and elevation multipath errors did not result in any discernible aircraft motion, and the aircraft response to the relatively large (200-ft (61-m) peak) DME multipath was noticeable but small.

Real-time management of an urban groundwater well field threatened by pollution.

PubMed

Bauser, Gero; Franssen, Harrie-Jan Hendricks; Kaiser, Hans-Peter; Kuhlmann, Ulrich; Stauffer, Fritz; Kinzelbach, Wolfgang

2010-09-01

We present an optimal real-time control approach for the management of drinking water well fields. The methodology is applied to the Hardhof field in the city of Zurich, Switzerland, which is threatened by diffuse pollution. The risk of attracting pollutants is higher if the pumping rate is increased and can be reduced by increasing artificial recharge (AR) or by adaptive allocation of the AR. The method was first tested in offline simulations with a three-dimensional finite element variably saturated subsurface flow model for the period January 2004-August 2005. The simulations revealed that (1) optimal control results were more effective than the historical control results and (2) the spatial distribution of AR should be different from the historical one. Next, the methodology was extended to a real-time control method based on the Ensemble Kalman Filter method, using 87 online groundwater head measurements, and tested at the site. The real-time control of the well field resulted in a decrease of the electrical conductivity of the water at critical measurement points which indicates a reduced inflow of water originating from contaminated sites. It can be concluded that the simulation and the application confirm the feasibility of the real-time control concept.

Investigations of Turbulent Transport Channels in Gyrokinetic Simulations

NASA Astrophysics Data System (ADS)

Dimits, A. M.; Candy, J.; Guttenfelder, W.; Holland, C.; Howard, N.; Nevins, W. M.; Wang, E.

2014-10-01

Magnetic-field stochasticity arises due to microtearing perturbations, which can be driven linearly or nonlinearly (in cases where they are linearly stable), even at very modest values of the plasma beta. The resulting magnetic-flutter contribution may or may not be a significant component of the overall electron (particle and thermal) transport. Investigations of the effect of ExB flow shear on electron-drift magnetic-flutter diffusion coefficient Dedr (r ,v||) using perturbed magnetic fields from simulations, using the GYRO code, of ITG turbulence show a significant effect for electrons with parallel velocities v|| surprisingly far from the resonant velocity. We further examine changes in the radial dependence of this diffusion coefficient vs. v|| and which resonant magnetic-field perturbations are important to the values and radial structure of Dedr. The resulting electron transport fluxes are compared with the simulation results. Improvements over in treating the ambipolar field in the relationship between the magnetic (or drift) diffusion coefficients and the transport have been made in these comparisons. Prepared for US DOE by LLNL under Contract DE-AC52-07NA27344, by GA under Contract DE-FG03-95ER54309, and by PPPL under Contract DE-AC02-09CH11466.

Magnetohydrodynamic Simulations for Studying Solar Flare Trigger Mechanism

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

Muhamad, J.; Kusano, K.; Inoue, S.

In order to understand the flare trigger mechanism, we conduct three-dimensional magnetohydrodynamic simulations using a coronal magnetic field model derived from data observed by the Hinode satellite. Several types of magnetic bipoles are imposed into the photospheric boundary of the Nonlinear Force-free Field model of Active Region (AR) NOAA 10930 on 2006 December 13, to investigate what kind of magnetic disturbance may trigger the flare. As a result, we confirm that certain small bipole fields, which emerge into the highly sheared global magnetic field of an AR, can effectively trigger a flare. These bipole fields can be classified into twomore » groups based on their orientation relative to the polarity inversion line: the so-called opposite polarity, and reversed shear structures, as suggested by Kusano et al. We also investigate the structure of the footpoints of reconnected field lines. By comparing the distribution of reconstructed field lines and observed flare ribbons, the trigger structure of the flare can be inferred. Our simulation suggests that the data-constrained simulation, taking into account both the large-scale magnetic structure and small-scale magnetic disturbance (such as emerging fluxes), is a good way to discover a flare-producing AR, which can be applied to space weather prediction.« less

Investigations of a simulated geomagnetic field experienced by the International Space Station on attentional performance

NASA Astrophysics Data System (ADS)

Del Seppia, C.; Mezzasalma, L.; Messerotti, M.; Cordelli, A.; Ghione, S.

2009-01-01

We have previously reported that the exposure to an abnormal magnetic field simulating the one encountered by the International Space Station (ISS) orbiting around the Earth may enhance autonomic response to emotional stimuli. Here we report the results of the second part of that study which tested whether this field also affects cognitive functions. Twenty-four volunteers participated in the study, 12 exposed to the natural geomagnetic field and 12 to the magnetic field encountered by ISS. The test protocol consisted of a set of eight tests chosen from a computerized test battery for the assessment of attentional performance. The duration of exposure was 90 min. No effect of exposure to ISS magnetic field was observed on attentional performance.

Three-Dimensional Simulations of Electron Beams Focused by Periodic Permanent Magnets

NASA Technical Reports Server (NTRS)

Kory, Carol L.

1999-01-01

A fully three-dimensional (3D) model of an electron beam focused by a periodic permanent magnet (PPM) stack has been developed. First, the simulation code MAFIA was used to model a PPM stack using the magnetostatic solver. The exact geometry of the magnetic focusing structure was modeled; thus, no approximations were made regarding the off-axis fields. The fields from the static solver were loaded into the 3D particle-in-cell (PIC) solver of MAFIA where fully 3D behavior of the beam was simulated in the magnetic focusing field. The PIC solver computes the time-integration of electromagnetic fields simultaneously with the time integration of the equations of motion of charged particles that move under the influence of those fields. Fields caused by those moving charges are also taken into account; thus, effects like space charge and magnetic forces between particles are fully simulated. The electron beam is simulated by a number of macro-particles. These macro-particles represent a given charge Q amounting to that of several million electrons in order to conserve computational time and memory. Particle motion is unrestricted, so particle trajectories can cross paths and move in three dimensions under the influence of 3D electric and magnetic fields. Correspondingly, there is no limit on the initial current density distribution of the electron beam, nor its density distribution at any time during the simulation. Simulation results including beam current density, percent ripple and percent transmission will be presented, and the effects current, magnetic focusing strength and thermal velocities have on beam behavior will be demonstrated using 3D movies showing the evolution of beam characteristics in time and space. Unlike typical beam optics models, this 3D model allows simulation of asymmetric designs such as non- circularly symmetric electrostatic or magnetic focusing as well as the inclusion of input/output couplers.

Improving chemical shift encoding‐based water–fat separation based on a detailed consideration of magnetic field contributions

PubMed Central

Ruschke, Stefan; Eggers, Holger; Meineke, Jakob; Rummeny, Ernst J.; Karampinos, Dimitrios C.

2018-01-01

Purpose To improve the robustness of existing chemical shift encoding‐based water–fat separation methods by incorporating a priori information of the magnetic field distortions in complex‐based water–fat separation. Methods Four major field contributions are considered: inhomogeneities of the scanner magnet, the shim field, an object‐based field map estimate, and a residual field. The former two are completely determined by spherical harmonic expansion coefficients directly available from the magnetic resonance (MR) scanner. The object‐based field map is forward simulated from air–tissue interfaces inside the field of view (FOV). The missing residual field originates from the object outside the FOV and is investigated by magnetic field simulations on a numerical whole body phantom. In vivo the spatially linear first‐order component of the residual field is estimated by measuring echo misalignments after demodulation of other field contributions resulting in a linear residual field. Gradient echo datasets of the cervical and the ankle region without and with shimming were acquired, where all four contributions were incorporated in the water–fat separation with two algorithms from the ISMRM water–fat toolbox and compared to water–fat separation with less incorporated field contributions. Results Incorporating all four field contributions as demodulation steps resulted in reduced temporal and spatial phase wraps leading to almost swap‐free water–fat separation results in all datasets. Conclusion Demodulating estimates of major field contributions reduces the phase evolution to be driven by only small differences in local tissue susceptibility, which supports the field smoothness assumption of existing water–fat separation techniques. PMID:29424458

Magnetic Field Saturation of the Ion Weibel Instability in Interpenetrating Relativistic Plasmas

NASA Astrophysics Data System (ADS)

Takamoto, Makoto; Matsumoto, Yosuke; Kato, Tsunehiko N.

2018-06-01

The time evolution and saturation of the Weibel instability at the ion Alfvén current are presented by ab initio particle-in-cell (PIC) simulations. We found that the ion Weibel current in three-dimensional (3D) simulations could evolve into the Alfvén current where the magnetic field energy is sustained at 1.5% of the initial beam kinetic energy. The current filaments are no longer isolated at saturation, but rather connected to each other to form a network structure. Electrons are continuously heated during the coalescence of the filaments, which is crucial for obtaining sustained magnetic fields with much stronger levels than with two-dimensional (2D) simulations. The results highlight again the importance of the Weibel instability in generating magnetic fields in laboratory, astrophysical, and cosmological situations.

Simulation of a hydrocarbon fueled scramjet exhaust

NASA Technical Reports Server (NTRS)

Leng, J.

1982-01-01

Exhaust nozzle flow fields for a fully integrated, hydrocarbon burning scramjet were calculated for flight conditions of M (undisturbed free stream) = 4 at 6.1 km altitude and M (undisturbed free stream) = 6 at 30.5 km altitude. Equilibrium flow, frozen flow, and finite rate chemistry effects are considered. All flow fields were calculated by method of characteristics. Finite rate chemistry results were evaluated by a one dimensional code (Bittker) using streamtube area distributions extracted from the equilibrium flow field, and compared to very slow artificial rate cases for the same streamtube area distribution. Several candidate substitute gas mixtures, designed to simulate the gas dynamics of the real engine exhaust flow, were examined. Two mixtures are found to give excellent simulations of the specified exhaust flow fields when evaluated by the same method of characteristics computer code.

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

Shi, E. L.; Hammett, G. W.; Stoltzfus-Dueck, T.

Here, five-dimensional gyrokinetic continuum simulations of electrostatic plasma turbulence in a straight, open-field-line geometry have been performed using a full- discontinuous-Galerkin approach implemented in the Gkeyll code. While various simplifications have been used for now, such as long-wavelength approximations in the gyrokinetic Poisson equation and the Hamiltonian, these simulations include the basic elements of a fusion-device scrape-off layer: localised sources to model plasma outflow from the core, cross-field turbulent transport, parallel flow along magnetic field lines, and parallel losses at the limiter or divertor with sheath-model boundary conditions. The set of sheath-model boundary conditions used in the model allows currentsmore » to flow through the walls. In addition to details of the numerical approach, results from numerical simulations of turbulence in the Large Plasma Device, a linear device featuring straight magnetic field lines, are presented.« less

Adaptive-Grid Methods for Phase Field Models of Microstructure Development

NASA Technical Reports Server (NTRS)

Provatas, Nikolas; Goldenfeld, Nigel; Dantzig, Jonathan A.

1999-01-01

In this work the authors show how the phase field model can be solved in a computationally efficient manner that opens a new large-scale simulational window on solidification physics. Our method uses a finite element, adaptive-grid formulation, and exploits the fact that the phase and temperature fields vary significantly only near the interface. We illustrate how our method allows efficient simulation of phase-field models in very large systems, and verify the predictions of solvability theory at intermediate undercooling. We then present new results at low undercoolings that suggest that solvability theory may not give the correct tip speed in that regime. We model solidification using the phase-field model used by Karma and Rappel.

Models of volcanic eruption hazards

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

Wohletz, K.H.

1992-01-01

Volcanic eruptions pose an ever present but poorly constrained hazard to life and property for geothermal installations in volcanic areas. Because eruptions occur sporadically and may limit field access, quantitative and systematic field studies of eruptions are difficult to complete. Circumventing this difficulty, laboratory models and numerical simulations are pivotal in building our understanding of eruptions. For example, the results of fuel-coolant interaction experiments show that magma-water interaction controls many eruption styles. Applying these results, increasing numbers of field studies now document and interpret the role of external water eruptions. Similarly, numerical simulations solve the fundamental physics of high-speed fluidmore » flow and give quantitative predictions that elucidate the complexities of pyroclastic flows and surges. A primary goal of these models is to guide geologists in searching for critical field relationships and making their interpretations. Coupled with field work, modeling is beginning to allow more quantitative and predictive volcanic hazard assessments.« less

Pair Cascades and Deathlines in Magnetic Fields with Offset Polar Caps

NASA Technical Reports Server (NTRS)

Harding, Alice K.; Muslimov, Alex G.

2012-01-01

We present results of electron-positron pair cascade simulations in a dipole magnetic field whose polar cap is offset from the dipole axis. In such a field geometry, the polar cap is displaced a small fraction of the neutron star radius from the star symmetry axis and the field line radius of curvature is modified. Using the modified parallel electric field near the offset polar cap, we simulate pair cascades to determine the pair deathlines and pair multiplicities as a function of the offset. We find that the pair multiplicity can change dr;unatically with a modest offset, with a significant increase on one side of the polar cap. Lower pair deathlines allow a larger fraction of the pulsar population, that include old and millisecond pulsars, to produce cascades with high multiplicity. The results have some important implications for pulsar particle production, high-energy emission and cosmic-ray contribution.

Simulations of Magnetic Fields in Tidally Disrupted Stars

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

Guillochon, James; McCourt, Michael, E-mail: jguillochon@cfa.harvard.edu

2017-01-10

We perform the first magnetohydrodynamical simulations of tidal disruptions of stars by supermassive black holes. We consider stars with both tangled and ordered magnetic fields, for both grazing and deeply disruptive encounters. When the star survives disruption, we find its magnetic field amplifies by a factor of up to 20, but see no evidence for a self-sustaining dynamo that would yield arbitrary field growth. For stars that do not survive, and within the tidal debris streams produced in partial disruptions, we find that the component of the magnetic field parallel to the direction of stretching along the debris stream onlymore » decreases slightly with time, eventually resulting in a stream where the magnetic pressure is in equipartition with the gas. Our results suggest that the returning gas in most (if not all) stellar tidal disruptions is already highly magnetized by the time it returns to the black hole.« less

Models of volcanic eruption hazards

NASA Astrophysics Data System (ADS)

Wohletz, K. H.

Volcanic eruptions pose an ever present but poorly constrained hazard to life and property for geothermal installations in volcanic areas. Because eruptions occur sporadically and may limit field access, quantitative and systematic field studies of eruptions are difficult to complete. Circumventing this difficulty, laboratory models and numerical simulations are pivotal in building our understanding of eruptions. For example, the results of fuel-coolant interaction experiments show that magma-water interaction controls many eruption styles. Applying these results, increasing numbers of field studies now document and interpret the role of external water eruptions. Similarly, numerical simulations solve the fundamental physics of high-speed fluid flow and give quantitative predictions that elucidate the complexities of pyroclastic flows and surges. A primary goal of these models is to guide geologists in searching for critical field relationships and making their interpretations. Coupled with field work, modeling is beginning to allow more quantitative and predictive volcanic hazard assessments.

Flow field prediction in full-scale Carrousel oxidation ditch by using computational fluid dynamics.

PubMed

Yang, Yin; Wu, Yingying; Yang, Xiao; Zhang, Kai; Yang, Jiakuan

2010-01-01

In order to optimize the flow field in a full-scale Carrousel oxidation ditch with many sets of disc aerators operating simultaneously, an experimentally validated numerical tool, based on computational fluid dynamics (CFD), was proposed. A full-scale, closed-loop bioreactor (Carrousel oxidation ditch) in Ping Dingshan Sewage Treatment Plant in Ping Dingshan City, a medium-sized city in Henan Province of China, was evaluated using CFD. Moving wall model was created to simulate many sets of disc aerators which created fluid motion in the ditch. The simulated results were acceptable compared with the experimental data and the following results were obtained: (1) a new method called moving wall model could simulate the flow field in Carrousel oxidation ditch with many sets of disc aerators operating simultaneously. The whole number of cells of grids decreased significantly, thus the calculation amount decreased, and (2) CFD modeling generally characterized the flow pattern in the full-scale tank. 3D simulation could be a good supplement for improving the hydrodynamic performance in oxidation ditch designs.

Near-Field Acoustic Power Level Analysis of F31/A31 Open Rotor Model at Simulated Cruise Conditions, Technical Report II

NASA Technical Reports Server (NTRS)

Sree, Dave

2015-01-01

Near-field acoustic power level analysis of F31A31 open rotor model has been performed to determine its noise characteristics at simulated cruise flight conditions. The non-proprietary parts of the test data obtained from experiments in the 8x6 supersonic wind tunnel were provided by NASA-Glenn Research Center. The tone and broadband components of total noise have been separated from raw test data by using a new data analysis tool. Results in terms of sound pressure levels, acoustic power levels, and their variations with rotor speed, freestream Mach number, and input shaft power, with different blade-pitch setting angles at simulated cruise flight conditions, are presented and discussed. Empirical equations relating models acoustic power level and input shaft power have been developed. The near-field acoustic efficiency of the model at simulated cruise conditions is also determined. It is hoped that the results presented in this work will serve as a database for comparison and improvement of other open rotor blade designs and also for validating open rotor noise prediction codes.

Measuring implosion velocities in experiments and simulations of laser-driven cylindrical implosions on the OMEGA laser

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

Hansen, E. C.; Barnak, D. H.; Betti, R.

Laser-driven magnetized liner inertial fusion (MagLIF) on OMEGA involves cylindrical implosions, a preheat beam, and an applied magnetic field. Initial experiments excluded the preheat beam and magnetic field to better characterize the implosion. X-ray self-emission as measured by framing cameras was used to determine the shell trajectory. The 1-D code LILAC was used to model the central region of the implosion, and results were compared to 2-D simulations from the HYDRA code. Post-processing of simulation output with SPECT3D and Yorick produced synthetic x-ray images that were used to compare the simulation results with the x-ray framing camera data. Quantitative analysismore » shows that higher measured neutron yields correlate with higher implosion velocities. The future goal is to further analyze the x-ray images to characterize the uniformity of the implosions and apply these analysis techniques to integrated laser-driven MagLIF shots to better understand the effects of preheat and the magnetic field.« less

Measuring implosion velocities in experiments and simulations of laser-driven cylindrical implosions on the OMEGA laser

DOE PAGES

Hansen, E. C.; Barnak, D. H.; Betti, R.; ...

2018-04-04

Laser-driven magnetized liner inertial fusion (MagLIF) on OMEGA involves cylindrical implosions, a preheat beam, and an applied magnetic field. Initial experiments excluded the preheat beam and magnetic field to better characterize the implosion. X-ray self-emission as measured by framing cameras was used to determine the shell trajectory. The 1-D code LILAC was used to model the central region of the implosion, and results were compared to 2-D simulations from the HYDRA code. Post-processing of simulation output with SPECT3D and Yorick produced synthetic x-ray images that were used to compare the simulation results with the x-ray framing camera data. Quantitative analysismore » shows that higher measured neutron yields correlate with higher implosion velocities. The future goal is to further analyze the x-ray images to characterize the uniformity of the implosions and apply these analysis techniques to integrated laser-driven MagLIF shots to better understand the effects of preheat and the magnetic field.« less

Evaluation of urban surface parameterizations in the WRF model using measurements during the Texas Air Quality Study 2006 field campaign

NASA Astrophysics Data System (ADS)

Lee, S.-H.; Kim, S.-W.; Angevine, W. M.; Bianco, L.; McKeen, S. A.; Senff, C. J.; Trainer, M.; Tucker, S. C.; Zamora, R. J.

2011-03-01

The performance of different urban surface parameterizations in the WRF (Weather Research and Forecasting) in simulating urban boundary layer (UBL) was investigated using extensive measurements during the Texas Air Quality Study 2006 field campaign. The extensive field measurements collected on surface (meteorological, wind profiler, energy balance flux) sites, a research aircraft, and a research vessel characterized 3-dimensional atmospheric boundary layer structures over the Houston-Galveston Bay area, providing a unique opportunity for the evaluation of the physical parameterizations. The model simulations were performed over the Houston metropolitan area for a summertime period (12-17 August) using a bulk urban parameterization in the Noah land surface model (original LSM), a modified LSM, and a single-layer urban canopy model (UCM). The UCM simulation compared quite well with the observations over the Houston urban areas, reducing the systematic model biases in the original LSM simulation by 1-2 °C in near-surface air temperature and by 200-400 m in UBL height, on average. A more realistic turbulent (sensible and latent heat) energy partitioning contributed to the improvements in the UCM simulation. The original LSM significantly overestimated the sensible heat flux (~200 W m-2) over the urban areas, resulting in warmer and higher UBL. The modified LSM slightly reduced warm and high biases in near-surface air temperature (0.5-1 °C) and UBL height (~100 m) as a result of the effects of urban vegetation. The relatively strong thermal contrast between the Houston area and the water bodies (Galveston Bay and the Gulf of Mexico) in the LSM simulations enhanced the sea/bay breezes, but the model performance in predicting local wind fields was similar among the simulations in terms of statistical evaluations. These results suggest that a proper surface representation (e.g. urban vegetation, surface morphology) and explicit parameterizations of urban physical processes are required for accurate urban atmospheric numerical modeling.

3D Resistive MHD Simulations of Formation, Compression, and Acceleration of Compact Tori

NASA Astrophysics Data System (ADS)

Woodruff, Simon; Meyer, Thomas; Stuber, James; Romero-Talamas, Carlos; Brown, Michael; Kaur, Manjit; Schaffner, David

2017-10-01

We present results from extended resistive 3D MHD simulations (NIMROD) pertaining to a new formation method for toroidal plasmas using a reconnection region that forms in a radial implosion, and results from the acceleration of CTs along a drift tube that are accelerated by a coil and are allowed to go tilt unstable and form a helical minimum energy state. The new formation method results from a reconnection region that is generated between two magnetic compression coils that are ramped to 320kV in 2 μs. When the compressing field is aligned anti-parallel to a pre-existing CT, a current sheet and reconnection region forms that accelerates plasma radially inwards up to 500km/s which stagnates and directed energy converts to thermal, raising temperatures to 500eV. When field is aligned parallel to the pre-existing CT, the configuration can be accelerated along a drift tube. For certain ratios of magnetic field to density, the CT goes tilt-unstable forming a twisted flux rope, which can also be accelerated and stagnated on an end wall, where temperature and field increases as the plasma compresses. We compare simulation results with adiabatic scaling relations. Work supported by ARPA-E ALPHA program and DARPA.

Solar Magnetic Carpet III: Coronal Modelling of Synthetic Magnetograms

NASA Astrophysics Data System (ADS)

Meyer, K. A.; Mackay, D. H.; van Ballegooijen, A. A.; Parnell, C. E.

2013-09-01

This article is the third in a series working towards the construction of a realistic, evolving, non-linear force-free coronal-field model for the solar magnetic carpet. Here, we present preliminary results of 3D time-dependent simulations of the small-scale coronal field of the magnetic carpet. Four simulations are considered, each with the same evolving photospheric boundary condition: a 48-hour time series of synthetic magnetograms produced from the model of Meyer et al. ( Solar Phys. 272, 29, 2011). Three simulations include a uniform, overlying coronal magnetic field of differing strength, the fourth simulation includes no overlying field. The build-up, storage, and dissipation of magnetic energy within the simulations is studied. In particular, we study their dependence upon the evolution of the photospheric magnetic field and the strength of the overlying coronal field. We also consider where energy is stored and dissipated within the coronal field. The free magnetic energy built up is found to be more than sufficient to power small-scale, transient phenomena such as nanoflares and X-ray bright points, with the bulk of the free energy found to be stored low down, between 0.5 - 0.8 Mm. The energy dissipated is currently found to be too small to account for the heating of the entire quiet-Sun corona. However, the form and location of energy-dissipation regions qualitatively agree with what is observed on small scales on the Sun. Future MHD modelling using the same synthetic magnetograms may lead to a higher energy release.

nZVI injection into variably saturated soils: Field and modeling study.

PubMed

Chowdhury, Ahmed I A; Krol, Magdalena M; Kocur, Christopher M; Boparai, Hardiljeet K; Weber, Kela P; Sleep, Brent E; O'Carroll, Denis M

2015-12-01

Nano-scale zero valent iron (nZVI) has been used at a number of contaminated sites over the last decade. At most of these sites, significant decreases in contaminant concentrations have resulted from the application of nZVI. However, limited work has been completed investigating nZVI field-scale mobility. In this study, a field test was combined with numerical modeling to examine nZVI reactivity along with transport properties in variably saturated soils. The field test consisted of 142L of carboxymethyle cellulose (CMC) stabilized monometallic nZVI synthesized onsite and injected into a variably saturated zone. Periodic groundwater samples were collected from the injection well, as well as, from two monitoring wells to analyze for chlorinated solvents and other geochemistry indicators. This study showed that CMC stabilized monometallic nZVI was able to decrease tricholorethene (TCE) concentrations in groundwater by more than 99% from the historical TCE concentrations. A three dimensional, three phase, finite difference numerical simulator, (CompSim) was used to further investigate nZVI and polymer transport at the variably saturated site. The model was able to accurately predict the field observed head data without parameter fitting. In addition, the numerical simulator estimated the mass of nZVI delivered to the saturated and unsaturated zones and distinguished the nZVI phase (i.e. aqueous or attached). The simulation results showed that the injected slurry migrated radially outward from the injection well, and therefore nZVI transport was governed by injection velocity and viscosity of the injected solution. A suite of sensitivity analyses was performed to investigate the impact of different injection scenarios (e.g. different volume and injection rate) on nZVI migration. Simulation results showed that injection of a higher nZVI volume delivered more iron particles at a given distance; however, the travel distance was not proportional to the increase in volume. Moreover, simulation results showed that using a 1D transport equation to simulate nZVI migration in the subsurface may overestimate the travel distance. This is because the 1D transport equation assumes a constant velocity while pore water velocity radially decreases from the well during injection. This study suggests that on-site synthesized nZVI particles are mobile in the subsurface and that a numerical simulator can be a valuable tool for optimal design of nZVI field applications. Copyright © 2015 Elsevier B.V. All rights reserved.

Retrieving Storm Electric Fields from Aircrfaft Field Mill Data: Part II: Applications

NASA Technical Reports Server (NTRS)

Koshak, William; Mach, D. M.; Christian H. J.; Stewart, M. F.; Bateman M. G.

2006-01-01

The Lagrange multiplier theory developed in Part I of this study is applied to complete a relative calibration of a Citation aircraft that is instrumented with six field mill sensors. When side constraints related to average fields are used, the Lagrange multiplier method performs well in computer simulations. For mill measurement errors of 1 V m(sup -1) and a 5 V m(sup -1) error in the mean fair-weather field function, the 3D storm electric field is retrieved to within an error of about 12%. A side constraint that involves estimating the detailed structure of the fair-weather field was also tested using computer simulations. For mill measurement errors of 1 V m(sup -l), the method retrieves the 3D storm field to within an error of about 8% if the fair-weather field estimate is typically within 1 V m(sup -1) of the true fair-weather field. Using this type of side constraint and data from fair-weather field maneuvers taken on 29 June 2001, the Citation aircraft was calibrated. Absolute calibration was completed using the pitch down method developed in Part I, and conventional analyses. The resulting calibration matrices were then used to retrieve storm electric fields during a Citation flight on 2 June 2001. The storm field results are encouraging and agree favorably in many respects with results derived from earlier (iterative) techniques of calibration.

Cathode fall model and current-voltage characteristics of field emission driven direct current microplasmas

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

Venkattraman, Ayyaswamy

2013-11-15

The post-breakdown characteristics of field emission driven microplasma are studied theoretically and numerically. A cathode fall model assuming a linearly varying electric field is used to obtain equations governing the operation of steady state field emission driven microplasmas. The results obtained from the model by solving these equations are compared with particle-in-cell with Monte Carlo collisions simulation results for parameters including the plasma potential, cathode fall thickness, ion number density in the cathode fall, and current density vs voltage curves. The model shows good overall agreement with the simulations but results in slightly overpredicted values for the plasma potential andmore » the cathode fall thickness attributed to the assumed electric field profile. The current density vs voltage curves obtained show an arc region characterized by negative slope as well as an abnormal glow discharge characterized by a positive slope in gaps as small as 10 μm operating at atmospheric pressure. The model also retrieves the traditional macroscale current vs voltage theory in the absence of field emission.« less

Precursor Wave Emission Enhanced by Weibel Instability in Relativistic Shocks

NASA Astrophysics Data System (ADS)

Iwamoto, Masanori; Amano, Takanobu; Hoshino, Masahiro; Matsumoto, Yosuke

2018-05-01

We investigated the precursor wave emission efficiency in magnetized purely perpendicular relativistic shocks in pair plasmas. We extended our previous study to include the dependence of upstream magnetic field orientations. We performed two-dimensional particle-in-cell simulations and focused on two magnetic field orientations: the magnetic field in the simulation plane (i.e., in-plane configuration) and that perpendicular to the simulation plane (i.e., out-of-plane configuration). Our simulations in the in-plane configuration demonstrated that not only extraordinary but also ordinary mode waves are excited. We quantified the emission efficiency as a function of the magnetization parameter σ e and found that the large-amplitude precursor waves are emitted for a wide range of σ e . We found that especially at low σ e , the magnetic field generated by Weibel instability amplifies the ordinary mode wave power. The amplitude is large enough to perturb the upstream plasma, and transverse density filaments are generated as in the case of the out-of-plane configuration investigated in the previous study. We confirmed that our previous conclusion holds regardless of upstream magnetic field orientations with respect to the two-dimensional simulation plane. We discuss the precursor wave emission in three dimensions and the feasibility of wakefield acceleration in relativistic shocks based on our results.

Particle Acceleration and Magnetic Field Generation in Electron-Positron Relativistic Shocks

NASA Technical Reports Server (NTRS)

Nishikawa, K.-I.; Hardee, P.; Richardson, G.; Preece, R.; Sol, H.; Fishman, G. J.

2004-01-01

Shock acceleration is an ubiquitous phenomenon in astrophysical plasmas. Plasma waves and their associated instabilities (e.g., Buneman, Weibel and other two-stream instabilities) created in collisionless shocks are responsible for particle (electron, positron, and ion) acceleration. Using a 3-D relativistic electromagnetic particle (REMP) code, we have investigated particle acceleration associated with a relativistic electron-positron jet front propagating into an ambient electron-positron plasma with and without initial magnetic fields. We find small differences in the results for no ambient and modest ambient magnetic fields. Simulations show that the Weibel instability created in the collisionless shock front accelerates jet and ambient particles both perpendicular and parallel to the jet propagation direction. The non-linear fluctuation amplitudes of densities, currents, electric, and magnetic fields in the electron-positron shock are larger than those found in the electron-ion shock studied in a previous paper. This comes from the fact that both electrons and positrons contribute to generation of the Weibel instability. Additionally, we have performed simulations with different electron skin depths. We find that growth times scale inversely with the plasma frequency, and the sizes of structures created by the Weibel instability scale proportional to the electron skin depth. This is the expected result and indicates that the simulations have sufficient grid resolution. While some Fermi acceleration may occur at the jet front, the majority of electron and positron acceleration takes place behind the jet front and cannot be characterized as Fermi acceleration. The simulation results show that the Weibel instability is responsible for generating and amplifying nonuniform, small-scale magnetic fields which contribute to the electron's (positron's) transverse deflection behind the jet head. This small scale magnetic field structure is appropriate to the generation of "jitter" radiation from deflected electrons (positrons) as opposed to synchrotron radiation. The jitter radiation has different properties than synchrotron radiation calculated assuming a a uniform magnetic field. The jitter radiation resulting from small scale magnetic field structures may be important for understanding the complex time structure and spectral evolution observed in gamma-ray bursts or other astrophysical sources containing relativistic jets and relativistic collisionless shocks.

Generation of Rising-tone Chorus in a Two-dimensional Mirror Field by Using the General Curvilinear PIC Code

NASA Astrophysics Data System (ADS)

Ke, Y.; Gao, X.; Lu, Q.; Wang, X.; Wang, S.

2017-12-01

Recently, the generation of rising-tone chorus has been implemented with one-dimensional (1-D) particle-in-cell (PIC) simulations in an inhomogeneous background magnetic field, where both the propagation of waves and motion of electrons are simply forced to be parallel to the background magnetic field. We have developed a two-dimensional(2-D) general curvilinear PIC simulation code, and successfully reproduced rising-tone chorus waves excited from an anisotropic electron distribution in a 2-D mirror field. Our simulation results show that whistler waves are mainly generated around the magnetic equator, and continuously gain growth during their propagation toward higher-latitude regions. The rising-tone chorus waves are formed off the magnetic equator, which propagate quasi-parallel to the background magnetic field with the finite wave normal angle. Due to the propagating effect, the wave normal angle of chorus waves is increasing during their propagation toward higher-latitude regions along an enough curved field line. The chirping rate of chorus waves are found to be larger along a field line more close to the middle field line in the mirror field.

NASCAP simulation of laboratory charging tests using multiple electron guns

NASA Technical Reports Server (NTRS)

Mandell, M. J.; Katz, I.; Parks, D. E.

1981-01-01

NASCAP calculations have been performed simulating exposure of a spacecraft-like model to multiple electron guns. The results agree well with experiment. It is found that magnetic field effects are fairly small, but substantial differential charging can result from electron gun placement. Conditions for surface flashover are readily achieved.

Energy release and transfer in guide field reconnection

NASA Astrophysics Data System (ADS)

Birn, J.; Hesse, M.

2010-01-01

Properties of energy release and transfer by magnetic reconnection in the presence of a guide field are investigated on the basis of 2.5-dimensional magnetohydrodynamic (MHD) and particle-in-cell (PIC) simulations. Two initial configurations are considered: a plane current sheet with a uniform guide field of 80% of the reconnecting magnetic field component and a force-free current sheet in which the magnetic field strength is constant but the field direction rotates by 180° through the current sheet. The onset of reconnection is stimulated by localized, temporally limited compression. Both MHD and PIC simulations consistently show that the outgoing energy fluxes are dominated by (redirected) Poynting flux and enthalpy flux, whereas bulk kinetic energy flux and heat flux (in the PIC simulation) are small. The Poynting flux is mainly associated with the magnetic energy of the guide field which is carried from inflow to outflow without much alteration. The conversion of annihilated magnetic energy to enthalpy flux (that is, thermal energy) stems mainly from the fact that the outflow occurs into a closed field region governed by approximate force balance between Lorentz and pressure gradient forces. Therefore, the energy converted from magnetic to kinetic energy by Lorentz force acceleration becomes immediately transferred to thermal energy by the work done by the pressure gradient force. Strong similarities between late stages of MHD and PIC simulations result from the fact that conservation of mass and entropy content and footpoint displacement of magnetic flux tubes, imposed in MHD, are also approximately satisfied in the PIC simulations.

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

Bourdon, J.C.; Peltier, B.; Cooper, G.A.

In this paper, field drill-off test results are compared with data from laboratory simulations. A simple theory for analyzing drill-off tests is developed. The weight-on bit (WOB) decay with time is close to exponential, but large threshold WOB's, resulting from poor weight transmission downhole, are sometimes observed in field tests.

Convection Effects in Three-dimensional Dendritic Growth

NASA Technical Reports Server (NTRS)

Lu, Yili; Beckermann, C.; Karma, A.

2003-01-01

A phase-field model is developed to simulate free dendritic growth coupled with fluid flow for a pure material in three dimensions. The preliminary results presented here illustrate the strong influence of convection on the three-dimensional (3D) dendrite growth morphology. The detailed knowledge of the flow and temperature fields in the melt around the dendrite from the simulations allows for a detailed understanding of the convection effects on dendritic growth.

Numerical Analysis of the Acoustic Field of Tip-Clearance Flow

NASA Astrophysics Data System (ADS)

Alavi Moghadam, S. M.; M. Meinke Team; W. Schröder Team

2015-11-01

Numerical simulations of the acoustic field generated by a shrouded axial fan are studied by a hybrid fluid-dynamics-acoustics method. In a first step, large-eddy simulations are performed to investigate the dynamics of tip clearance flow for various tip gap sizes and to determine the acoustic sources. The simulations are performed for a single blade out of five blades with periodic boundary conditions in the circumferential direction on a multi-block structured mesh with 1.4 ×108 grid points. The turbulent flow is simulated at a Reynolds number of 9.36 ×105 at undisturbed inflow condition and the results are compared with experimental data. The diameter and strength of the tip vortex increase with the tip gap size, while simultaneously the efficiency of the fan decreases. In a second step, the acoustic field on the near field is determined by solving the acoustic perturbation equations (APE) on a mesh for a single blade consisting of approx. 9.8 ×108 grid points. The overall agreement of the pressure spectrum and its directivity with measurements confirm the correct identification of the sound sources and accurate prediction of the acoustic duct propagation. The results show that the longer the tip gap size the higher the broadband noise level. Senior Scientist, Institute of Aerodynamics, RWTH Aachen University.

Multiscale numerical simulations of magnetoconvection at low magnetic Prandtl and Rossby numbers.

NASA Astrophysics Data System (ADS)

Maffei, S.; Calkins, M. A.; Julien, K. A.; Marti, P.

2017-12-01

The dynamics of the Earth's outer core is characterized by low values of the Rossby (Ro), Ekman and magnetic Prandtl numbers. These values indicate the large spectra of temporal and spatial scales that need to be accounted for in realistic numerical simulations of the system. Current direct numerical simulation are not capable of reaching this extreme regime, suggesting that a new class of models is required to account for the rich dynamics expected in the natural system. Here we present results from a quasi-geostrophic, multiscale model based on the scale separation implied by the low Ro typical of rapidly rotating systems. We investigate a plane layer geometry where convection is driven by an imposed temperature gradient and the hydrodynamic equations are modified by a large scale magnetic field. Analytical investigation shows that at values of thermal and magnetic Prandtl numbers relevant for liquid metals, the energetic requirements for the onset of convection is not significantly altered even in the presence of strong magnetic fields. Results from strongly forced nonlinear numerical simulations show the presence of an inverse cascade, typical of 2-D turbulence, when no or weak magnetic field is applied. For higher values of the magnetic field the inverse cascade is quenched.

Real-time global MHD simulation of the solar wind interaction with the earth’s magnetosphere

NASA Astrophysics Data System (ADS)

Shimazu, H.; Kitamura, K.; Tanaka, T.; Fujita, S.; Nakamura, M. S.; Obara, T.

2008-11-01

We have developed a real-time global MHD (magnetohydrodynamics) simulation of the solar wind interaction with the earth’s magnetosphere. By adopting the real-time solar wind parameters and interplanetary magnetic field (IMF) observed routinely by the ACE (Advanced Composition Explorer) spacecraft, responses of the magnetosphere are calculated with MHD code. The simulation is carried out routinely on the super computer system at National Institute of Information and Communications Technology (NICT), Japan. The visualized images of the magnetic field lines around the earth, pressure distribution on the meridian plane, and the conductivity of the polar ionosphere, can be referred to on the web site (http://www2.nict.go.jp/y/y223/simulation/realtime/). The results show that various magnetospheric activities are almost reproduced qualitatively. They also give us information how geomagnetic disturbances develop in the magnetosphere in relation with the ionosphere. From the viewpoint of space weather, the real-time simulation helps us to understand the whole image in the current condition of the magnetosphere. To evaluate the simulation results, we compare the AE indices derived from the simulation and observations. The simulation and observation agree well for quiet days and isolated substorm cases in general.

Can plants grow on Mars and the moon: a growth experiment on Mars and moon soil simulants.

PubMed

Wamelink, G W Wieger; Frissel, Joep Y; Krijnen, Wilfred H J; Verwoert, M Rinie; Goedhart, Paul W

2014-01-01

When humans will settle on the moon or Mars they will have to eat there. Food may be flown in. An alternative could be to cultivate plants at the site itself, preferably in native soils. We report on the first large-scale controlled experiment to investigate the possibility of growing plants in Mars and moon soil simulants. The results show that plants are able to germinate and grow on both Martian and moon soil simulant for a period of 50 days without any addition of nutrients. Growth and flowering on Mars regolith simulant was much better than on moon regolith simulant and even slightly better than on our control nutrient poor river soil. Reflexed stonecrop (a wild plant); the crops tomato, wheat, and cress; and the green manure species field mustard performed particularly well. The latter three flowered, and cress and field mustard also produced seeds. Our results show that in principle it is possible to grow crops and other plant species in Martian and Lunar soil simulants. However, many questions remain about the simulants' water carrying capacity and other physical characteristics and also whether the simulants are representative of the real soils.

Can Plants Grow on Mars and the Moon: A Growth Experiment on Mars and Moon Soil Simulants

PubMed Central

Wamelink, G. W. Wieger; Frissel, Joep Y.; Krijnen, Wilfred H. J.; Verwoert, M. Rinie; Goedhart, Paul W.

2014-01-01

When humans will settle on the moon or Mars they will have to eat there. Food may be flown in. An alternative could be to cultivate plants at the site itself, preferably in native soils. We report on the first large-scale controlled experiment to investigate the possibility of growing plants in Mars and moon soil simulants. The results show that plants are able to germinate and grow on both Martian and moon soil simulant for a period of 50 days without any addition of nutrients. Growth and flowering on Mars regolith simulant was much better than on moon regolith simulant and even slightly better than on our control nutrient poor river soil. Reflexed stonecrop (a wild plant); the crops tomato, wheat, and cress; and the green manure species field mustard performed particularly well. The latter three flowered, and cress and field mustard also produced seeds. Our results show that in principle it is possible to grow crops and other plant species in Martian and Lunar soil simulants. However, many questions remain about the simulants' water carrying capacity and other physical characteristics and also whether the simulants are representative of the real soils. PMID:25162657

COFFDROP: A Coarse-Grained Nonbonded Force Field for Proteins Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of Amino Acids.

PubMed

Andrews, Casey T; Elcock, Adrian H

2014-11-11

We describe the derivation of a set of bonded and nonbonded coarse-grained (CG) potential functions for use in implicit-solvent Brownian dynamics (BD) simulations of proteins derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acids. Bonded potential functions were derived from 1 μs MD simulations of each of the 20 canonical amino acids, with histidine modeled in both its protonated and neutral forms; nonbonded potential functions were derived from 1 μs MD simulations of every possible pairing of the amino acids (231 different systems). The angle and dihedral probability distributions and radial distribution functions sampled during MD were used to optimize a set of CG potential functions through use of the iterative Boltzmann inversion (IBI) method. The optimized set of potential functions-which we term COFFDROP (COarse-grained Force Field for Dynamic Representation Of Proteins)-quantitatively reproduced all of the "target" MD distributions. In a first test of the force field, it was used to predict the clustering behavior of concentrated amino acid solutions; the predictions were directly compared with the results of corresponding all-atom explicit-solvent MD simulations and found to be in excellent agreement. In a second test, BD simulations of the small protein villin headpiece were carried out at concentrations that have recently been studied in all-atom explicit-solvent MD simulations by Petrov and Zagrovic ( PLoS Comput. Biol. 2014 , 5 , e1003638). The anomalously strong intermolecular interactions seen in the MD study were reproduced in the COFFDROP simulations; a simple scaling of COFFDROP's nonbonded parameters, however, produced results in better accordance with experiment. Overall, our results suggest that potential functions derived from simulations of pairwise amino acid interactions might be of quite broad applicability, with COFFDROP likely to be especially useful for modeling unfolded or intrinsically disordered proteins.

COFFDROP: A Coarse-Grained Nonbonded Force Field for Proteins Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of Amino Acids

PubMed Central

2015-01-01

We describe the derivation of a set of bonded and nonbonded coarse-grained (CG) potential functions for use in implicit-solvent Brownian dynamics (BD) simulations of proteins derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acids. Bonded potential functions were derived from 1 μs MD simulations of each of the 20 canonical amino acids, with histidine modeled in both its protonated and neutral forms; nonbonded potential functions were derived from 1 μs MD simulations of every possible pairing of the amino acids (231 different systems). The angle and dihedral probability distributions and radial distribution functions sampled during MD were used to optimize a set of CG potential functions through use of the iterative Boltzmann inversion (IBI) method. The optimized set of potential functions—which we term COFFDROP (COarse-grained Force Field for Dynamic Representation Of Proteins)—quantitatively reproduced all of the “target” MD distributions. In a first test of the force field, it was used to predict the clustering behavior of concentrated amino acid solutions; the predictions were directly compared with the results of corresponding all-atom explicit-solvent MD simulations and found to be in excellent agreement. In a second test, BD simulations of the small protein villin headpiece were carried out at concentrations that have recently been studied in all-atom explicit-solvent MD simulations by Petrov and Zagrovic (PLoS Comput. Biol.2014, 5, e1003638). The anomalously strong intermolecular interactions seen in the MD study were reproduced in the COFFDROP simulations; a simple scaling of COFFDROP’s nonbonded parameters, however, produced results in better accordance with experiment. Overall, our results suggest that potential functions derived from simulations of pairwise amino acid interactions might be of quite broad applicability, with COFFDROP likely to be especially useful for modeling unfolded or intrinsically disordered proteins. PMID:25400526

Perturbations of the Richardson number field by gravity waves

NASA Technical Reports Server (NTRS)

Wurtele, M. G.; Sharman, R. D.

1985-01-01

An analytic solution is presented for a stratified fluid of arbitrary constant Richardson number. By computer aided analysis the perturbation fields, including that of the Richardson number can be calculated. The results of the linear analytic model were compared with nonlinear simulations, leading to the following conclusions: (1) the perturbations in the Richardson number field, when small, are produced primarily by the perturbations of the shear; (2) perturbations of in the Richardson number field, even when small, are not symmetric, the increase being significantly larger than the decrease (the linear analytic solution and the nonlinear simulations both confirm this result); (3) as the perturbations grow, this asymmetry increases, but more so in the nonlinear simulations than in the linear analysis; (4) for large perturbations of the shear flow, the static stability, as represented by N2, is the dominating mechanism, becoming zero or negative, and producing convective overturning; and (5) the convectional measure of linearity in lee wave theory, NH/U, is no longer the critical parameter (it is suggested that (H/u sub 0) (du sub 0/dz) takes on this role in a shearing flow).

Multidimensional Simulations of Filament Channel Structure and Evolution

NASA Astrophysics Data System (ADS)

Karpen, J. T.

2007-10-01

Over the past decade, the NRL Solar Theory group has made steady progress toward formulating a comprehensive model of filament-channel structure and evolution, combining the results of our sheared 3D arcade model for the magnetic field with our thermal nonequilibrium model for the cool, dense material suspended in the corona. We have also discovered that, when a sheared arcade is embedded within the global dipolar field, the resulting stressed filament channel can erupt through the mechanism of magnetic breakout. Our progress has been largely enabled by the development and implementation of state-of-the-art 1D hydrodynamic and 3D magnetohydrodynamic (MHD) codes to simulate the field-aligned plasma thermodynamics and large-scale magnetic-field evolution, respectively. Significant questions remain, however, which could be answered with the advanced observations anticipated from Solar-B. In this review, we summarize what we have learned from our simulations about the magnetic and plasma structure, evolution, and eruption of filament channels, and suggest key observational objectives for Solar-B that will test our filament-channel and CME-initiation models and augment our understanding of the underlying physical processes.

Characteristic of Secondary Flow Caused by Local Density Change in Standing Acoustic Fields

NASA Astrophysics Data System (ADS)

Tonsho, Kazuyuki; Hirosawa, Takuya; Kusakawa, Hiroshi; Kuwahara, Takuo; Tanabe, Mitsuaki

Secondary flow is a flow which is caused by the interference between standing acoustic fields and local density change. The behavior of the secondary flow depends on the location of the given local density change in the standing acoustic fields. When the density change is given at the middle of a velocity node and the neighboring velocity anti-node (middle point) or when it is given at the velocity anti-node in standing acoustic fields, the secondary flow shows particular behavior. Characteristic of the secondary flow at the two positions was predicted by numerical simulations. It was examined from these simulations whether the driving mechanism of the flow can be explained by the kind of acoustic radiation force that has been proposed so far. The predicted secondary flow was verified by experiments. For both the simulations and experiments, the standing acoustic fields generated in a cylinder are employed. In the experiments, the acoustic fields are generated by two loud speakers that are vibrated in same phase in a chamber. The employed resonance frequency is about 1000 Hz. The chamber is filled with air of room temperature and atmospheric pressure. In the numerical simulations and experiments, the local density change is given by heating or cooling. Because the secondary flow is influenced by buoyancy, the numerical simulations were done without taking gravity force into account and a part of the experiments were done by the microgravity condition using a drop tower. As a result of the simulations, at the middle point, the heated air was blown toward the node and the cooled air was blown toward the anti-node. It is clarified that the secondary flow is driven by the expected kind of acoustic radiation force. At the anti-node, both the heated and cooled air expands perpendicular to the traveling direction of the sound wave. The driving mechanism of the secondary flow can not be explained by the acoustic radiation force, and a detailed analysis is done. Through the comparison between experimental and numerical results, it was verified that the secondary flow is qualitatively predictable by the numerical simulations.

A light field microscope imaging spectrometer based on the microlens array

NASA Astrophysics Data System (ADS)

Yao, Yu-jia; Xu, Feng; Xia, Yin-xiang

2017-10-01

A new light field spectrometry microscope imaging system, which was composed by microscope objective, microlens array and spectrometry system was designed in this paper. 5-D information (4-D light field and 1-D spectrometer) of the sample could be captured by the snapshot system in only one exposure, avoiding the motion blur and aberration caused by the scanning imaging process of the traditional imaging spectrometry. Microscope objective had been used as the former group while microlens array used as the posterior group. The optical design of the system was simulated by Zemax, the parameter matching condition between microscope objective and microlens array was discussed significantly during the simulation process. The result simulated in the image plane was analyzed and discussed.

Angle-of-arrival variance of waves and rays in strong atmospheric scattering: split-step simulation results

NASA Astrophysics Data System (ADS)

Voelz, David; Wijerathna, Erandi; Xiao, Xifeng; Muschinski, Andreas

2017-09-01

The analysis of optical propagation through both deterministic and stochastic refractive-index fields may be substantially simplified if diffraction effects can be neglected. With regard to simplification, it is known that certain geometricaloptics predictions often agree well with field observations but it is not always clear why this is so. Here, a new investigation of this issue is presented involving wave optics and geometrical (ray) optics computer simulations of a beam of visible light propagating through fully turbulent, homogeneous and isotropic refractive-index fields. We compare the computationally simulated, aperture-averaged angle-of-arrival variances (for aperture diameters ranging from 0.5 to 13 Fresnel lengths) with theoretical predictions based on the Rytov theory.

Temperature field simulation on Ti6Al4V and Inconel718 heated by continuous infrared laser

NASA Astrophysics Data System (ADS)

Wang, Yanshen; Zhang, Zheng; Feng, Weiwei; Wang, Bo; Gai, Yuxian

2014-08-01

Laser assisted machining technology can heat and soften metals, which can be used for improving the machinability of superalloys such as Ti6Al4V and Inconel718. Researches on temperature field simulation of Ti6Al4V and Inconel718 are conducted in this paper. A thermal differential equation is established based on Fourier's law and energy conservation law. Then, a model using ABAQUS for simulating heat transfer process is brought out, which is then experimentally validated. Using the simulation model, detailed investigations on temperature field simulation are carried out in Ti6Al4V and Inconel718. According to simulation, surface temperature of the two superalloys eventually reaches their peak values, and the peak temperature of Ti6Al4V is much higher than that of Inconel718. To further investigate temperature heated by laser, laser parameters such as power, scanning velocity, laser spot radius and inclination angle are set to be variables separately for simulation. Simulation results show that laser power and laser spot radius are predominant factors in heating process compared with the influence of scanning velocity and inclination angle. Simulations in this paper provide valuable references for parameter optimization in the following laser heating experiments, which plays an important role in laser assisted machining.

Assessment of radiation exposure in dental cone-beam computerized tomography with the use of metal-oxide semiconductor field-effect transistor (MOSFET) dosimeters and Monte Carlo simulations.

PubMed

Koivisto, J; Kiljunen, T; Tapiovaara, M; Wolff, J; Kortesniemi, M

2012-09-01

The aims of this study were to assess the organ and effective dose (International Commission on Radiological Protection (ICRP) 103) resulting from dental cone-beam computerized tomography (CBCT) imaging using a novel metal-oxide semiconductor field-effect transistor (MOSFET) dosimeter device, and to assess the reliability of the MOSFET measurements by comparing the results with Monte Carlo PCXMC simulations. Organ dose measurements were performed using 20 MOSFET dosimeters that were embedded in the 8 most radiosensitive organs in the maxillofacial and neck area. The dose-area product (DAP) values attained from CBCT scans were used for PCXMC simulations. The acquired MOSFET doses were then compared with the Monte Carlo simulations. The effective dose measurements using MOSFET dosimeters yielded, using 0.5-cm steps, a value of 153 μSv and the PCXMC simulations resulted in a value of 136 μSv. The MOSFET dosimeters placed in a head phantom gave results similar to Monte Carlo simulations. Minor vertical changes in the positioning of the phantom had a substantial affect on the overall effective dose. Therefore, the MOSFET dosimeters constitute a feasible method for dose assessment of CBCT units in the maxillofacial region. Copyright © 2012 Elsevier Inc. All rights reserved.

Simulation of self-generated magnetic fields in an inertial fusion hohlraum environment

NASA Astrophysics Data System (ADS)

Farmer, W. A.; Koning, J. M.; Strozzi, D. J.; Hinkel, D. E.; Berzak Hopkins, L. F.; Jones, O. S.; Rosen, M. D.

2017-05-01

We present radiation-hydrodynamic simulations of self-generated magnetic field in a hohlraum, which show an increased temperature in large regions of the underdense fill. Non-parallel gradients in electron density and temperature in a laser-heated plasma give rise to a self-generated field by the "Biermann battery" mechanism. Here, HYDRA simulations of three hohlraum designs on the National Ignition Facility are reported, which use a partial magnetohydrodynamic (MHD) description that includes the self-generated source term, resistive dissipation, and advection of the field due to both the plasma flow and the Nernst term. Anisotropic electron heat conduction parallel and perpendicular to the field is included, but not the Righi-Leduc heat flux. The field strength is too small to compete significantly with plasma pressure, but affects plasma conditions by reducing electron heat conduction perpendicular to the field. Significant reductions in heat flux can occur, especially for high Z plasma, at modest values of the Hall parameter, Ωeτei≲1 , where Ωe=e B /mec and τei is the electron-ion collision time. The inclusion of MHD in the simulations leads to 1 keV hotter electron temperatures in the laser entrance hole and high-Z wall blowoff, which reduces inverse-bremsstrahlung absorption of the laser beam. This improves propagation of the inner beams pointed at the hohlraum equator, resulting in a symmetry shift of the resulting capsule implosion towards a more prolate shape. The time of peak x-ray production in the capsule shifts later by only 70 ps (within experimental uncertainty), but a decomposition of the hotspot shape into Legendre moments indicates a shift of P2/P0 by ˜20 % . This indicates that MHD cannot explain why simulated x-ray drive exceeds measured levels, but may be partially responsible for failures to correctly model the symmetry.

Evaluation of Three Models for Simulating Pesticide Runoff from Irrigated Agricultural Fields.

PubMed

Zhang, Xuyang; Goh, Kean S

2015-11-01

Three models were evaluated for their accuracy in simulating pesticide runoff at the edge of agricultural fields: Pesticide Root Zone Model (PRZM), Root Zone Water Quality Model (RZWQM), and OpusCZ. Modeling results on runoff volume, sediment erosion, and pesticide loss were compared with measurements taken from field studies. Models were also compared on their theoretical foundations and ease of use. For runoff events generated by sprinkler irrigation and rainfall, all models performed equally well with small errors in simulating water, sediment, and pesticide runoff. The mean absolute percentage errors (MAPEs) were between 3 and 161%. For flood irrigation, OpusCZ simulated runoff and pesticide mass with the highest accuracy, followed by RZWQM and PRZM, likely owning to its unique hydrological algorithm for runoff simulations during flood irrigation. Simulation results from cold model runs by OpusCZ and RZWQM using measured values for model inputs matched closely to the observed values. The MAPE ranged from 28 to 384 and 42 to 168% for OpusCZ and RZWQM, respectively. These satisfactory model outputs showed the models' abilities in mimicking reality. Theoretical evaluations indicated that OpusCZ and RZWQM use mechanistic approaches for hydrology simulation, output data on a subdaily time-step, and were able to simulate management practices and subsurface flow via tile drainage. In contrast, PRZM operates at daily time-step and simulates surface runoff using the USDA Soil Conservation Service's curve number method. Among the three models, OpusCZ and RZWQM were suitable for simulating pesticide runoff in semiarid areas where agriculture is heavily dependent on irrigation. Copyright © by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America, Inc.

[Hardware Implementation of Numerical Simulation Function of Hodgkin-Huxley Model Neurons Action Potential Based on Field Programmable Gate Array].

PubMed

Wang, Jinlong; Lu, Mai; Hu, Yanwen; Chen, Xiaoqiang; Pan, Qiangqiang

2015-12-01

Neuron is the basic unit of the biological neural system. The Hodgkin-Huxley (HH) model is one of the most realistic neuron models on the electrophysiological characteristic description of neuron. Hardware implementation of neuron could provide new research ideas to clinical treatment of spinal cord injury, bionics and artificial intelligence. Based on the HH model neuron and the DSP Builder technology, in the present study, a single HH model neuron hardware implementation was completed in Field Programmable Gate Array (FPGA). The neuron implemented in FPGA was stimulated by different types of current, the action potential response characteristics were analyzed, and the correlation coefficient between numerical simulation result and hardware implementation result were calculated. The results showed that neuronal action potential response of FPGA was highly consistent with numerical simulation result. This work lays the foundation for hardware implementation of neural network.

The MHD simulation of interplanetary space and heliosphere by using the boundary conditions of time-varying magnetic field and IPS-based plasma

NASA Astrophysics Data System (ADS)

Hayashi, K.; Tokumaru, M.; Kojima, M.; Fujiki, K.

2008-12-01

We present our new boundary treatment to introduce the temporal variation of the observation-based magnetic field and plasma parameters on the inner boundary sphere (at 30 to 50 Rs) to the MHD simulation of the interplanetary space and the simulation results. The boundary treatment to induce the time-variation of the magnetic field including the radial component is essentially same as shown in our previous AGU meetings and newly modified so that the model can also include the variation of the plasma variables detected by IPS (interplanetary scintillation) observation, a ground-based remote sensing technique for the solar wind plasma. We used the WSO (Wilcox Solar Observatory at Stanford University) for the solar magnetic field input. By using the time-varying boundary condition, smooth variations of heliospheric MHD variables during the several Carrington solar rotation period are obtained. The simulation movie will show how the changes in the inner heliosphere observable by the ground-based instrument propagate outward and affects the outer heliosphere. The simulated MHD variables are compared with the Ulysses in-situ measurement data including ones made during its travel from the Earth to Jupiter for validation, and we obtain better agreements than with the simulation with fixed boundary conditions.

Evaluation of Transport in the Lower Tropical Stratosphere in a Global Chemistry and Transport Model

NASA Technical Reports Server (NTRS)

Douglass, Anne R.; Schoeberl, Mark R.; Rood, Richard B.; Pawson, Steven; Bhartia, P. K. (Technical Monitor)

2002-01-01

Off-line models of the evolution of stratospheric constituents use meteorological information from a general circulation model (GCM) or from a data assimilation system (DAS). Here we focus on transport in the tropics and between the tropics and middle latitudes. Constituent fields from two simulations are compared with each other and with observations. One simulation uses winds from a GCM and the second uses winds from a DAS that has the same GCM at its core. Comparisons of results from the two simulations with observations from satellite, aircraft, and sondes are used to judge the realism of the tropical transport. Faithful comparisons between simulated fields and observations for O3, CH4, and the age-of-air are found for the simulation using the GCM fields. The same comparisons for the simulation using DAS fields show rapid upward tropical transport and excessive mixing between the tropics and middle latitudes. The unrealistic transport found in the DAS fields may be due to the failure of the GCM used in the assimilation system to represent the quasi-biennial oscillation. The assimilation system accounts for differences between the observations and the GCM by requiring implicit forcing to produce consistency between the GCM and observations. These comparisons suggest that the physical consistency of the GCM fields is more important to transport characteristics in the lower tropical stratosphere than the elimination bias with respect to meteorological observations that is accomplished by the DAS. The comparisons presented here show that GCM fields are more appropriate for long-term calculations to assess the impact of changes in stratospheric composition because the balance between photochemical and transport terms is likely to be represented correctly.

Effects of confinement, geometry, inlet velocity profile, and Reynolds number on the asymmetry of opposed-jet flows

NASA Astrophysics Data System (ADS)

Ansari, Abtin; Chen, Kevin K.; Burrell, Robert R.; Egolfopoulos, Fokion N.

2018-04-01

The opposed-jet counterflow configuration is widely used to measure fundamental flame properties that are essential targets for validating chemical kinetic models. The main and key assumption of the counterflow configuration in laminar flame experiments is that the flow field is steady and quasi-one-dimensional. In this study, experiments and numerical simulations were carried out to investigate the behavior and controlling parameters of counterflowing isothermal air jets for various nozzle designs, Reynolds numbers, and surrounding geometries. The flow field in the jets' impingement region was analyzed in search of instabilities, asymmetries, and two-dimensional effects that can introduce errors when the data are compared with results of quasi-one-dimensional simulations. The modeling involved transient axisymmetric numerical simulations along with bifurcation analysis, which revealed that when the flow field is confined between walls, local bifurcation occurs, which in turn results in asymmetry, deviation from the one-dimensional assumption, and sensitivity of the flow field structure to boundary conditions and surrounding geometry. Particle image velocimetry was utilized and results revealed that for jets of equal momenta at low Reynolds numbers of the order of 300, the flow field is asymmetric with respect to the middle plane between the nozzles even in the absence of confining walls. The asymmetry was traced to the asymmetric nozzle exit velocity profiles caused by unavoidable imperfections in the nozzle assembly. The asymmetry was not detectable at high Reynolds numbers of the order of 1000 due to the reduced sensitivity of the flow field to boundary conditions. The cases investigated computationally covered a wide range of Reynolds numbers to identify designs that are minimally affected by errors in the experimental procedures or manufacturing imperfections, and the simulations results were used to identify conditions that best conform to the assumptions of quasi-one-dimensional modeling.

Two-dimensional simulation research of secondary electron emission avalanche discharge on vacuum insulator surface

NASA Astrophysics Data System (ADS)

Cai, Libing; Wang, Jianguo; Zhu, Xiangqin; Wang, Yue; Zhang, Dianhui

2015-01-01

Based on the secondary electron emission avalanche (SEEA) model, the SEEA discharge on the vacuum insulator surface is simulated by using a 2D PIC-MCC code developed by ourselves. The evolutions of the number of discharge electrons, insulator surface charge, current, and 2D particle distribution are obtained. The effects of the strength of the applied electric field, secondary electron yield coefficient, rise time of the pulse, length of the insulator on the discharge are investigated. The results show that the number of the SEEA electrons presents a quadratic dependence upon the applied field strength. The SEEA current, which is on the order of Ampere, is directly proportional to the field strength and secondary electron yield coefficient. Finally, the electron-stimulated outgassing is included in the simulation code, and a three-phase discharge curve is presented by the simulation, which agrees with the experimental data.

Molecular dynamics simulations of field emission from a planar nanodiode

NASA Astrophysics Data System (ADS)

Torfason, Kristinn; Valfells, Agust; Manolescu, Andrei

2015-03-01

High resolution molecular dynamics simulations with full Coulomb interactions of electrons are used to investigate field emission in planar nanodiodes. The effects of space-charge and emitter radius are examined and compared to previous results concerning transition from Fowler-Nordheim to Child-Langmuir current [Y. Y. Lau, Y. Liu, and R. K. Parker, Phys. Plasmas 1, 2082 (1994) and Y. Feng and J. P. Verboncoeur, Phys. Plasmas 13, 073105 (2006)]. The Fowler-Nordheim law is used to determine the current density injected into the system and the Metropolis-Hastings algorithm to find a favourable point of emission on the emitter surface. A simple fluid like model is also developed and its results are in qualitative agreement with the simulations.

Modeling the electrophoretic separation of short biological molecules in nanofluidic devices

NASA Astrophysics Data System (ADS)

Fayad, Ghassan; Hadjiconstantinou, Nicolas

2010-11-01

Via comparisons with Brownian Dynamics simulations of the worm-like-chain and rigid-rod models, and the experimental results of Fu et al. [Phys. Rev. Lett., 97, 018103 (2006)], we demonstrate that, for the purposes of low-to-medium field electrophoretic separation in periodic nanofilter arrays, sufficiently short biomolecules can be modeled as point particles, with their orientational degrees of freedom accounted for using partition coefficients. This observation is used in the present work to build a particularly simple and efficient Brownian Dynamics simulation method. Particular attention is paid to the model's ability to quantitatively capture experimental results using realistic values of all physical parameters. A variance-reduction method is developed for efficiently simulating arbitrarily small forcing electric fields.

Molecular dynamics simulations of field emission from a planar nanodiode

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

Torfason, Kristinn; Valfells, Agust; Manolescu, Andrei

High resolution molecular dynamics simulations with full Coulomb interactions of electrons are used to investigate field emission in planar nanodiodes. The effects of space-charge and emitter radius are examined and compared to previous results concerning transition from Fowler-Nordheim to Child-Langmuir current [Y. Y. Lau, Y. Liu, and R. K. Parker, Phys. Plasmas 1, 2082 (1994) and Y. Feng and J. P. Verboncoeur, Phys. Plasmas 13, 073105 (2006)]. The Fowler-Nordheim law is used to determine the current density injected into the system and the Metropolis-Hastings algorithm to find a favourable point of emission on the emitter surface. A simple fluid likemore » model is also developed and its results are in qualitative agreement with the simulations.« less

Opening mechanism of adenylate kinase can vary according to selected molecular dynamics force field

NASA Astrophysics Data System (ADS)

Unan, Hulya; Yildirim, Ahmet; Tekpinar, Mustafa

2015-07-01

Adenylate kinase is a widely used test case for many conformational transition studies. It performs a large conformational transition between closed and open conformations while performing its catalytic function. To understand conformational transition mechanism and impact of force field choice on E. Coli adenylate kinase, we performed all-atom explicit solvent classical molecular dynamics simulations starting from the closed conformation with four commonly used force fields, namely, Amber99, Charmm27, Gromos53a6, Opls-aa. We carried out 40 simulations, each one 200 ns. We analyzed completely 12 of them that show full conformational transition from the closed state to the open one. Our study shows that different force fields can have a bias toward different transition pathways. Transition time scales, frequency of conformational transitions, order of domain motions and free energy landscapes of each force field may also vary. In general, Amber99 and Charmm27 behave similarly while Gromos53a6 results have a resemblance to the Opls-aa force field results.

Simulation and analysis of a geopotential research mission

NASA Technical Reports Server (NTRS)

Schutz, B. E.

1986-01-01

A computer simulation was performed for a Geopotential Research Mission (GRM) to enable study of the gravitational sensitivity of the range/rate measurement between two satellites and to provide a set of simulated measurements to assist in the evaluation of techniques developed for the determination of the gravity field. The simulation, identified as SGRM 8511, was conducted with two satellites in near circular, frozen orbits at 160 km altitude and separated by 300 km. High precision numerical integration of the polar orbits was used with a gravitational field complete to degree and order 180 coefficients and to degree 300 in orders 0 to 10. The set of simulated data for a mission duration of about 32 days was generated on a Cray X-MP computer. The characteristics of the simulation and the nature of the results are described.

Simulation of the Transport and Dispersion of Perfluorocarbon Tracers Released in Texas Using multiple Assimilated Meteorological Wind Fields

NASA Astrophysics Data System (ADS)

Schichtel, B.; Barna, M.; Gebhart, K.; Green, M.

2002-12-01

The Big Bend Regional Aerosol and Visibility Observational Study (BRAVO) was designed to determine the causes of visibility impairment at Big Bend National Park, located in southwestern Texas. As part of BRAVO, an intensive field study was conducted during July-October 1999. Among the features of this study was the release of unique perfluorocarbon tracers from four sites within Texas, representative of industrial/urban locations. These tracers were monitored at 21 sites, throughout Texas. Other measurements collected during the field study included upper-level winds using radar profilers, and speciated fine-particulate mass concentrations. MM5 was used to simulate the regional meteorology during BRAVO, and was run in non-hydrostatic mode using a continental-scale 36km domain with nested 12km and 4km domains. MM5 employed observational nudging by incorporating the available measured wind data from the National Weather Service and data from the radar wind profilers. Meteorological data from the National Weather Service's Eta Data Assimilation System (EDAS), archived at 80km grid spacing, were also available. Several models are being used to evaluate airmass transport to Big Bend, including CMAQ, REMSAD, HYSPLIT and the CAPITA Monte Carlo Model. This combination of tracer data, meteorological data and deployment of four models provides a unique opportunity to assess the ability of the model/wind field combinations to properly simulate the regional scale atmospheric transport and dispersion of trace gases over distances of 100 to 800km. This paper will present the tracer simulations from REMSAD using the 36 and 12 km MM5 wind fields, and results from HYSPLIT and the Monte Carlo model driven by the 36km MM5 and 80km EDAS wind fields. Preliminary results from HYSPLIT and the Monte Carlo model driven by the EDAS wind fields shows that these models are able to account for the primary features of tracer concentrations patterns in the Big Bend area. However, at times the simulated concentration peaks proceeded or followed the actual measured concentrations by about at day and the duration of the simulated tracer impacts were shorter than those measured in the Big Bend area.

COMSOL based Simulation on the Effect of Electric Field changes due to Lightning on Ground

NASA Astrophysics Data System (ADS)

Premlet, B.; Joby, N. E.; Sabu, S.

2017-12-01

The phenomenon of lightning is accompanied by localised changes in atmospheric electric fields. In cloud-to-ground strike locations, changes in atmospheric electric fields can even be observed at the ground a few minutes prior to a strike. A lot of research has been done already on the electrostatic changes prior to lightning in the region above ground. Through this work, we investigate into the effects of lightning electric fields on/under ground with the aid of simulations done in COMSOL Multiphysics. Horizontal and vertical profiles of voltage gradient, electric field, polarisation etc. are investigated. Simulation experiments were conducted using a general model of lightning electric fields formed using data recorded by the Electric Field Mills(EFMs) from three diverse parts of the world- Kennedy Space Centre (KSC),Florida (Using GHRC datasets),Sonnblick Observatory, Austria and National Centre for Earth Science Studies Trivandrum (NCESS),India. COMSOL models of the global electric circuit were developed using Sandstone as the base model for ground. Similar works in literature have only dealt with lightning electric fields above the ground. This work is the first step towards a high-level simulation on the effects of atmospheric electric field on/below ground. The results of this simulation work can aid lightning forecasting and preparedness by opening new doors for voltage based prediction methods at ground. It is also a tool to understand phenomena such as fulgurites, corona effect etc. It also helps in the design of buried cables and improved grounding systems. This work can also be a first step towards understanding localised potential variations at the ground during lightning.

Dissolution study of active pharmaceutical ingredients using molecular dynamics simulations with classical force fields

NASA Astrophysics Data System (ADS)

Greiner, Maximilian; Elts, Ekaterina; Schneider, Julian; Reuter, Karsten; Briesen, Heiko

2014-11-01

The CHARMM, general Amber and OPLS force fields are evaluated for their suitability in simulating the molecular dynamics of the dissolution of the hydrophobic, small-molecule active pharmaceutical ingredients aspirin, ibuprofen, and paracetamol in aqueous media. The force fields are evaluated by comparison with quantum chemical simulations or experimental references on the basis of the following capabilities: accurately representing intra- and intermolecular interactions, appropriately reproducing crystal lattice parameters, adequately describing thermodynamic properties, and the qualitative description of the dissolution behavior. To make this approach easily accessible for evaluating the dissolution properties of novel drug candidates in the early stage of drug development, the force field parameter files are generated using online resources such as the SWISS PARAM servers, and the software packages ACPYPE and Maestro. All force fields are found to reproduce the intermolecular interactions with a reasonable degree of accuracy, with the general Amber and CHARMM force fields showing the best agreement with quantum mechanical calculations. A stable crystal bulk structure is obtained for all model substances, except for ibuprofen, where the reproductions of the lattice parameters and observed crystal stability are considerably poor for all force fields. The heat of solution used to evaluate the solid-to-solution phase transitions is found to be in qualitative agreement with the experimental data for all combinations tested, with the results being quantitatively optimum for the general Amber and CHARMM force fields. For aspirin and paracetamol, stable crystal-water interfaces were obtained. The (100), (110), (011) and (001) interfaces of aspirin or paracetamol and water were simulated for each force field for 30 ns. Although generally expected as a rare event, in some of the simulations, dissolution is observed at 310 K and ambient pressure conditions.

Spatial encoding using the nonlinear field perturbations from magnetic materials.

PubMed

Karimi, Hirad; Dominguez-Viqueira, William; Cunningham, Charles H

2014-08-01

A proof-of-concept study was performed to assess the technical feasibility of using magnetic materials to generate spatial encoding fields. Spatially varying magnetic fields were generated by the placement of markers with different volume susceptibilities within the imaging volume. No linear gradients were used for spatial encoding during the signal acquisition. A signal-encoding model is described for reconstructing the images encoded with these field perturbations. Simulation and proof-of-concept experimental results are presented. Experiments were performed using field perturbations from a cylindrical marker as an example of the new encoding fields. Based on this experimental setup, annular rings were reconstructed from signals encoded with the new fields. Simulation results were presented for different acquisition parameters. Proof-of-concept was supported by the correspondence of regions in an image reconstructed from experimental data compared to those in a conventional gradient-echo image. Experimental results showed that inclusions of dimensions 1.5 mm in size could be resolved with the experimental setup. This study shows the technical feasibility of using magnetic markers to produce encoding fields. Magnetic materials will allow generating spatial encoding fields, which can be tailored to an imaging application with less complexity and at lower cost compared to the use of gradient inserts. Copyright © 2013 Wiley Periodicals, Inc.

GRMHD/RMHD Simulations and Stability of Magnetized Spine-Sheath Relativistic Jets

NASA Technical Reports Server (NTRS)

Hardee, Philip; Mizuno, Yosuke; Nishikawa, Ken-Ichi

2007-01-01

A new general relativistic magnetohydrodynamics (GRMHD ) code "RAISHIN" used to simulate jet generation by rotating and non-rotating black holes with a geometrically thin Keplarian accretion disk finds that the jet develops a spine-sheath structure in the rotating black hole case. Spine-sheath structure and strong magnetic fields significantly modify the Kelvin-Helmholtz (KH) velocity shear driven instability. The RAISHIN code has been used in its relativistic magnetohydrodynamic (RMHD) configuration to study the effects of strong magnetic fields and weakly relativistic sheath motion, cl2, on the KH instability associated with a relativistic, Y = 2.5, jet spine-sheath interaction. In the simulations sound speeds up to ? c/3 and Alfven wave speeds up to ? 0.56 c are considered. Numerical simulation results are compared to theoretical predictions from a new normal mode analysis of the RMHD equations. Increased stability of a weakly magnetized system resulting from c/2 sheath speeds and stabilization of a strongly magnetized system resulting from d 2 sheath speeds is found.

Competitive Adsorption and Ordered Packing of Counterions near Highly Charged Surfaces: From Mean-Field Theory to Monte Carlo Simulations

PubMed Central

Wen, Jiayi; Zhou, Shenggao; Xu, Zhenli; Li, Bo

2013-01-01

Competitive adsorption of counterions of multiple species to charged surfaces is studied by a size-effect included mean-field theory and Monte Carlo (MC) simulations. The mean-field electrostatic free-energy functional of ionic concentrations, constrained by Poisson’s equation, is numerically minimized by an augmented Lagrangian multiplier method. Unrestricted primitive models and canonical ensemble MC simulations with the Metropolis criterion are used to predict the ionic distributions around a charged surface. It is found that, for a low surface charge density, the adsorption of ions with a higher valence is preferable, agreeing with existing studies. For a highly charged surface, both of the mean-field theory and MC simulations demonstrate that the counterions bind tightly around the charged surface, resulting in a stratification of counterions of different species. The competition between mixed entropy and electrostatic energetics leads to a compromise that the ionic species with a higher valence-to-volume ratio has a larger probability to form the first layer of stratification. In particular, the MC simulations confirm the crucial role of ionic valence-to-volume ratios in the competitive adsorption to charged surfaces that had been previously predicted by the mean-field theory. The charge inversion for ionic systems with salt is predicted by the MC simulations but not by the mean-field theory. This work provides a better understanding of competitive adsorption of counterions to charged surfaces and calls for further studies on the ionic size effect with application to large-scale biomolecular modeling. PMID:22680474

Competitive adsorption and ordered packing of counterions near highly charged surfaces: From mean-field theory to Monte Carlo simulations.

PubMed

Wen, Jiayi; Zhou, Shenggao; Xu, Zhenli; Li, Bo

2012-04-01

Competitive adsorption of counterions of multiple species to charged surfaces is studied by a size-effect-included mean-field theory and Monte Carlo (MC) simulations. The mean-field electrostatic free-energy functional of ionic concentrations, constrained by Poisson's equation, is numerically minimized by an augmented Lagrangian multiplier method. Unrestricted primitive models and canonical ensemble MC simulations with the Metropolis criterion are used to predict the ionic distributions around a charged surface. It is found that, for a low surface charge density, the adsorption of ions with a higher valence is preferable, agreeing with existing studies. For a highly charged surface, both the mean-field theory and the MC simulations demonstrate that the counterions bind tightly around the charged surface, resulting in a stratification of counterions of different species. The competition between mixed entropy and electrostatic energetics leads to a compromise that the ionic species with a higher valence-to-volume ratio has a larger probability to form the first layer of stratification. In particular, the MC simulations confirm the crucial role of ionic valence-to-volume ratios in the competitive adsorption to charged surfaces that had been previously predicted by the mean-field theory. The charge inversion for ionic systems with salt is predicted by the MC simulations but not by the mean-field theory. This work provides a better understanding of competitive adsorption of counterions to charged surfaces and calls for further studies on the ionic size effect with application to large-scale biomolecular modeling.

A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants

PubMed Central

Ewen, James P.; Gattinoni, Chiara; Thakkar, Foram M.; Morgan, Neal; Spikes, Hugh A.; Dini, Daniele

2016-01-01

For the successful development and application of lubricants, a full understanding of their complex nanoscale behavior under a wide range of external conditions is required, but this is difficult to obtain experimentally. Nonequilibrium molecular dynamics (NEMD) simulations can be used to yield unique insights into the atomic-scale structure and friction of lubricants and additives; however, the accuracy of the results depend on the chosen force-field. In this study, we demonstrate that the use of an accurate, all-atom force-field is critical in order to; (i) accurately predict important properties of long-chain, linear molecules; and (ii) reproduce experimental friction behavior of multi-component tribological systems. In particular, we focus on n-hexadecane, an important model lubricant with a wide range of industrial applications. Moreover, simulating conditions common in tribological systems, i.e., high temperatures and pressures (HTHP), allows the limits of the selected force-fields to be tested. In the first section, a large number of united-atom and all-atom force-fields are benchmarked in terms of their density and viscosity prediction accuracy of n-hexadecane using equilibrium molecular dynamics (EMD) simulations at ambient and HTHP conditions. Whilst united-atom force-fields accurately reproduce experimental density, the viscosity is significantly under-predicted compared to all-atom force-fields and experiments. Moreover, some all-atom force-fields yield elevated melting points, leading to significant overestimation of both the density and viscosity. In the second section, the most accurate united-atom and all-atom force-field are compared in confined NEMD simulations which probe the structure and friction of stearic acid adsorbed on iron oxide and separated by a thin layer of n-hexadecane. The united-atom force-field provides an accurate representation of the structure of the confined stearic acid film; however, friction coefficients are consistently under-predicted and the friction-coverage and friction-velocity behavior deviates from that observed using all-atom force-fields and experimentally. This has important implications regarding force-field selection for NEMD simulations of systems containing long-chain, linear molecules; specifically, it is recommended that accurate all-atom potentials, such as L-OPLS-AA, are employed. PMID:28773773

A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants.

PubMed

Ewen, James P; Gattinoni, Chiara; Thakkar, Foram M; Morgan, Neal; Spikes, Hugh A; Dini, Daniele

2016-08-02

For the successful development and application of lubricants, a full understanding of their complex nanoscale behavior under a wide range of external conditions is required, but this is difficult to obtain experimentally. Nonequilibrium molecular dynamics (NEMD) simulations can be used to yield unique insights into the atomic-scale structure and friction of lubricants and additives; however, the accuracy of the results depend on the chosen force-field. In this study, we demonstrate that the use of an accurate, all-atom force-field is critical in order to; (i) accurately predict important properties of long-chain, linear molecules; and (ii) reproduce experimental friction behavior of multi-component tribological systems. In particular, we focus on n -hexadecane, an important model lubricant with a wide range of industrial applications. Moreover, simulating conditions common in tribological systems, i.e., high temperatures and pressures (HTHP), allows the limits of the selected force-fields to be tested. In the first section, a large number of united-atom and all-atom force-fields are benchmarked in terms of their density and viscosity prediction accuracy of n -hexadecane using equilibrium molecular dynamics (EMD) simulations at ambient and HTHP conditions. Whilst united-atom force-fields accurately reproduce experimental density, the viscosity is significantly under-predicted compared to all-atom force-fields and experiments. Moreover, some all-atom force-fields yield elevated melting points, leading to significant overestimation of both the density and viscosity. In the second section, the most accurate united-atom and all-atom force-field are compared in confined NEMD simulations which probe the structure and friction of stearic acid adsorbed on iron oxide and separated by a thin layer of n -hexadecane. The united-atom force-field provides an accurate representation of the structure of the confined stearic acid film; however, friction coefficients are consistently under-predicted and the friction-coverage and friction-velocity behavior deviates from that observed using all-atom force-fields and experimentally. This has important implications regarding force-field selection for NEMD simulations of systems containing long-chain, linear molecules; specifically, it is recommended that accurate all-atom potentials, such as L-OPLS-AA, are employed.

Striation pattern of target particle and heat fluxes in three dimensional simulations for DIII-D [On the striation pattern of target particle and heat fluxes in three dimensional simulations for DIII-D

DOE PAGES

Frerichs, H.; Schmitz, Oliver; Reiter, D.; ...

2014-02-04

The application of resonant magnetic perturbations (RMPs) results in a non-axisymmetric striation pattern of magnetic field lines from the plasma interior which intersect the divertor targets. The impact on related particle and heat fluxes is investigated by three dimensional computer simulations for two different recycling conditions (controlled via neutral gas pumping). It is demonstrated that a mismatch between the particle and heat flux striation pattern, as is repeatedly observed in ITER similar shape H-mode plasmas at DIII-D, can be reproduced by the simulations for high recycling conditions at the onset of partial detachment. Finally, these results indicate that a detailedmore » knowledge of the particle and energy balance is at least as important for realistic simulations as the consideration of a change in the magnetic field structure by plasma response effects.« less

Simplified TiO2 force fields for studies of its interaction with biomolecules

NASA Astrophysics Data System (ADS)

Luan, Binquan; Huynh, Tien; Zhou, Ruhong

2015-06-01

Engineered TiO2 nanoparticles have been routinely applied in nanotechnology, as well as in cosmetics and food industries. Despite active experimental studies intended to clarify TiO2's biological effects, including potential toxicity, the relation between experimentally inferred nanotoxicity and industry standards for safely applying nanoparticles remains somewhat ambiguous with justified concerns. Supplemental to experiments, molecular dynamics simulations have proven to be efficacious in investigating the molecular mechanism of a biological process occurring at nanoscale. In this article, to facilitate the nanotoxicity and nanomedicine research related to this important metal oxide, we provide a simplified force field, based on the original Matsui-Akaogi force field but compatible to the Lennard-Jones potentials normally used in modeling biomolecules, for simulating TiO2 nanoparticles interacting with biomolecules. The force field parameters were tested in simulating the bulk structure of TiO2, TiO2 nanoparticle-water interaction, as well as the adsorption of proteins on the TiO2 nanoparticle. We demonstrate that these simulation results are consistent with experimental data/observations. We expect that simulations will help to better understand the interaction between TiO2 and molecules.

Assessment of groundwater/surface-water interaction and simulation of potential streamflow depletion induced by groundwater withdrawal, Uinta River near Roosevelt, Utah

USGS Publications Warehouse

Lambert, P.M.; Marston, T.; Kimball, B.A.; Stolp, B.J.

2011-01-01

Roosevelt City, Utah, asserts a need for an additional supply of water to meet municipal demands and has identified a potential location for additional groundwater development at the Sprouse well field near the West Channel of the Uinta River. Groundwater is commonly hydraulically linked to surface water and, under some conditions, the pumpage of groundwater can deplete water in streams and other water bodies. In 2008, the U.S. Geological Survey, in cooperation with Roosevelt City, the Utah Department of Natural Resources, and the Ute Indian Tribe, began a study to improve understanding of the local interconnection between groundwater and surface water and to assess the potential for streamflow depletion from future groundwater withdrawals at a potential Roosevelt City development location—the Sprouse well field near the West Channel of the Uinta River.In the study, streamflow gains and losses at the river/aquifer boundary near the well field and changes in those conditions over time were assessed through (1) synoptic measurement of discharge in the stream at multiple sites using tracer-dilution methods, (2) periodic measurement of the vertical hydraulic gradient across the streambed, and (3) continuous measurement of stream and streambed water temperature using heat as a tracer of flow across the streambed. Although some contradictions among the results of the three assessment methods were observed, results of the approaches generally indicated (1) losing streamflow conditions on the West Channel of the Uinta River north of and upstream from the Sprouse well field within the study area, (2) gaining streamflow conditions south of and downstream from the well field, and (3) some seasonal changes in those conditions that correspond with seasonal changes in stream stage and local water-table altitudes.A numerical groundwater flow model was developed on the basis of previously reported observations and observations made during this study, and was used to estimate potential streamflow depletion that might result from future groundwater withdrawals at the Sprouse well field. The model incorporates concepts of transient groundwater flow conditions including fluctuations in groundwater levels and storage, and the distribution of and temporal variations in gains to and losses from streamflow in the West Channel of the Uinta River near the Sprouse well field. Two predictive model simulations incorporated additional future discharge from the Sprouse well field totaling 325 acre-feet annually and biennially during summer months. Results of the predictive model simulations indicate that the water withdrawn by the additional pumping was derived initially from aquifer storage and then, with time, predominantly from streamflow depletion. By the 10th year of the predictive simulation incorporating annual summer pumping from an additional public-supply well in the Sprouse well field, the simulation results indicate that 89 percent of a future annual 325 acre-feet of discharge is derived from depletion of streamflow in the West Channel of the Uinta River. A similar result was observed in a predictive model simulating the same discharge rate but with the new well being pumped every other year.

Comparison of different types of medium scale field rainfall simulators

NASA Astrophysics Data System (ADS)

Dostál, Tomáš; Strauss, Peter; Schindewolf, Marcus; Kavka, Petr; Schmidt, Jürgen; Bauer, Miroslav; Neumann, Martin; Kaiser, Andreas; Iserloh, Thomas

2015-04-01

Rainfall simulators are used in numerous experiments to study runoff and soil erosion characteristics. However, they usually differ in their construction details, rainfall generation, plot size and other technical parameters. As field experiments using medium to large scale rainfall simulators (plot length 3 - 8 m) are very much time and labor consuming, close cooperation of individual teams and comparability of results is highly desirable to enlarge the database of results. Two experimental campaigns were organized to compare three field rainfall simulators of similar scale (plot size), but with different technical parameters. The results were then compared, to identify parameters that are crucial for soil loss and surface runoff formation and test if results from individual devices can be reliably compared. The rainfall simulators compared were: field rainfall simulator of CTU Prague (the Czech Republic) (Kavka et al., 2012; EGU2015-11025), field simulator of BAW (Austria) (Strauss et al., 2002) and field simulator of TU Bergakademie Freiberg (Germany) (Schindewolf & Schmidt 2012). The device of CTU Prague is usually applied to a plot size of 9,5 x 2 m employing 4 nozzles SS Full Jet 40WSQ mounted on folding arm, working pressure is 0.8 bar, height of nozzles is 2.65 m. The intensity of rainfall is regulated electronically, which leaves the nozzle opened only for certain time. The rainfall simulator of BAW is constructed as a modular system, which is usually applied for a length of 5 m (area 2 x 5 m), using 6 nozzles SS Full Jet 40WSQ. Usual working pressure is 0.25 bar. Elevation of nozzles is 2.6 m. The intensity of rainfall is regulated electronically, which leaves the nozzle opened only for certain time. The device of TU Bergakademie Freiberg is also standard modular system, working usually with a plot size of 3 x 1 m, using 3 oscillating VeeJet 80/100 nozzles with an usual operating pressure of 0.5 bar. Intensity is regulated by the frequency of sweeps above the experimental plot. Comparison was done during two independent campaigns, where always two devices were present. Rainfall intensity for the experiments varied between 40 to 60 mm/h. Mutual comparison was carried out between the CTU Prague and TU Freiberg RSs at plot size of 3 x 1 m and Between CTU Prague and BAW RSs at plot size of 5 x 2 m. In general, the experiments revealed a significant effect of potential heterogeneities at the experimental plots and an effect of raindrop energy on both surface runoff formation and mainly soil loss. Therefore, coordination of methodology of the experiments and careful control of initial conditions seem to be a crucial point for comparability of results from individual devices. Detailed results will be presented on the poster. The research has been supported by the research grants SGS14/180/OHK1/3T/11, QJ1230056 and 7AMB14AT020. References Kavka, P., Davidová, T., Janotová, B., Bauer, M. a Dostál, T. 2012. Mobilní dešťový simulátor.(in Czech), Stavební obzor. 8, 2012. Schindewolf, M. & J. Schmidt (2012): Parameterization of the EROSION 2D/3D soil erosion model using a small-scale rainfall simulator and upstream runoff simulation, Catena 91, pp. 47-55, DOI: 10.1016/j.catena.2011.01.007 Strauss P., J.Pitty, M.Pfeffer, A. Mentler (2000): Rainfall Simulation for Outdoor Experiments. In: P. Jamet, J. Cornejo(eds.): Current research methods to assess the environmental fate of pesticides. pp. 329-333, INRA Editions.

Simulation studies of wide and medium field of view earth radiation data analysis

NASA Technical Reports Server (NTRS)

Green, R. N.

1978-01-01

A parameter estimation technique is presented to estimate the radiative flux distribution over the earth from radiometer measurements at satellite altitude. The technique analyzes measurements from a wide field of view (WFOV), horizon to horizon, nadir pointing sensor with a mathematical technique to derive the radiative flux estimates at the top of the atmosphere for resolution elements smaller than the sensor field of view. A computer simulation of the data analysis technique is presented for both earth-emitted and reflected radiation. Zonal resolutions are considered as well as the global integration of plane flux. An estimate of the equator-to-pole gradient is obtained from the zonal estimates. Sensitivity studies of the derived flux distribution to directional model errors are also presented. In addition to the WFOV results, medium field of view results are presented.

Evaluation of different operating strategies to integrate storage in a linear Fresnel ORC power plant

NASA Astrophysics Data System (ADS)

Zoschke, Theda; Seubert, Bernhard; Fluri, Thomas

2017-06-01

An existing linear Fresnel power plant with ORC process located in Ben Guerir, Morocco, is retrofitted with a thermal energy storage system and additional collector loops. Two different plant configurations are investigated in this paper. In the first configuration two separate solar fields are built and only the minor one can charge the storage. In the second configuration, there is only one large solar field which offers more flexibility. Two different control strategies are assessed by comparing simulation results. It shows that the simulations of the systems with two solar fields results in higher energy yields throughout the year, but the power production of the system with one solar field is much more flexible and demand oriented. Also it offers great potential for improvement when it comes to weather forecasting.

Growth of pea epicotyl in low magnetic field: implication for space research.

PubMed

Negishi, Y; Hashimoto, A; Tsushima, M; Dobrota, C; Yamashita, M; Nakamura, T

1999-01-01

A magnetic field is an inescapable environmental factor for plants on the earth. However, its impact on plant growth is not well understood. In order to survey how magnetic fields affect plant, Alaska pea seedlings were incubated under low magnetic field (LMF) and also in the normal geo-magnetic environment. Two-day-old etiolated seedlings were incubated in a magnetic shield box and in a control box. Sedimentation of amyloplasts was examined in the epicotyls of seedlings grown under these two conditions. The elongation of epicotyls was promoted by LMF. Elongation was most prominent in the middle part of the epicotyls. Cell elongation and increased osmotic pressure of cell sap were found in the epidermal cells exposed to LMF. When the gravitational environment was 1G, the epicotyls incubated under both LMF and normal geomagnetic field grew straight upward and amyloplasts sedimented similarly. However, under simulated microgravity (clinostat), epicotyl and cell elongation was promoted. Furthermore, the epicotyls bent and amyloplasts were dispersed in the cells in simulated microgravity. The dispersion of amyloplasts may relate to the posture control in epicotyl growth under simulated microgravity generated by 3D clinorotation, since it was not observed under LMF in 1G. Since enhanced elongation of cells was commonly seen both at LMF and in simulated microgravity, all elongation on the 3D-clinostat could result from pseudo-low magnetic field, as a by-product of clinorotation. (i.e., clinostat results could be based on randomization of magnetic field together with randomization of gravity vector.) Our results point to the possible use of space for studies in magnetic biology. With space experiments, the effects of dominant environmental factors, such as gravity on plants, could be neutralized or controlled for to reveal magnetic effects more clearly. c1999 COSPAR. Published by Elsevier Science Ltd.

Virtual Disaster Simulation: Lesson Learned from an International Collaboration That Can Be Leveraged for Disaster Education in Iran.

PubMed

Ardalan, Ali; Balikuddembe, Joseph Kimuli; Ingrassia, Pier Luigi; Carenzo, Luca; Della Corte, Francesco; Akbarisari, Ali; Djalali, Ahmadreza

2015-07-13

Disaster education needs innovative educational methods to be more effective compared to traditional approaches. This can be done by using virtual simulation method. This article presents an experience about using virtual simulation methods to teach health professional on disaster medicine in Iran. The workshop on the "Application of New Technologies in Disaster Management Simulation" was held in Tehran in January 2015. It was co-organized by the Disaster and Emergency Health Academy of Tehran University of Medical Sciences and Emergency and the Research Center in Disaster Medicine and Computer Science applied to Medicine (CRIMEDIM), Università del Piemonte Orientale. Different simulators were used by the participants, who were from the health system and other relevant fields, both inside and outside Iran. As a result of the workshop, all the concerned stakeholders are called on to support this new initiative of incorporating virtual training and exercise simulation in the field of disaster medicine, so that its professionals are endowed with field-based and practical skills in Iran and elsewhere. Virtual simulation technology is recommended to be used in education of disaster management. This requires capacity building of instructors, and provision of technologies. International collaboration can facilitate this process.

Computer Simulation and Field Experiment for Downlink Multiuser MIMO in Mobile WiMAX System.

PubMed

Yamaguchi, Kazuhiro; Nagahashi, Takaharu; Akiyama, Takuya; Matsue, Hideaki; Uekado, Kunio; Namera, Takakazu; Fukui, Hiroshi; Nanamatsu, Satoshi

2015-01-01

The transmission performance for a downlink mobile WiMAX system with multiuser multiple-input multiple-output (MU-MIMO) systems in a computer simulation and field experiment is described. In computer simulation, a MU-MIMO transmission system can be realized by using the block diagonalization (BD) algorithm, and each user can receive signals without any signal interference from other users. The bit error rate (BER) performance and channel capacity in accordance with modulation schemes and the number of streams were simulated in a spatially correlated multipath fading environment. Furthermore, we propose a method for evaluating the transmission performance for this downlink mobile WiMAX system in this environment by using the computer simulation. In the field experiment, the received power and downlink throughput in the UDP layer were measured on an experimental mobile WiMAX system developed in Azumino City in Japan. In comparison with the simulated and experimented results, the measured maximum throughput performance in the downlink had almost the same performance as the simulated throughput. It was confirmed that the experimental mobile WiMAX system for MU-MIMO transmission successfully increased the total channel capacity of the system.

Computer Simulation and Field Experiment for Downlink Multiuser MIMO in Mobile WiMAX System

PubMed Central

Yamaguchi, Kazuhiro; Nagahashi, Takaharu; Akiyama, Takuya; Matsue, Hideaki; Uekado, Kunio; Namera, Takakazu; Fukui, Hiroshi; Nanamatsu, Satoshi

2015-01-01

The transmission performance for a downlink mobile WiMAX system with multiuser multiple-input multiple-output (MU-MIMO) systems in a computer simulation and field experiment is described. In computer simulation, a MU-MIMO transmission system can be realized by using the block diagonalization (BD) algorithm, and each user can receive signals without any signal interference from other users. The bit error rate (BER) performance and channel capacity in accordance with modulation schemes and the number of streams were simulated in a spatially correlated multipath fading environment. Furthermore, we propose a method for evaluating the transmission performance for this downlink mobile WiMAX system in this environment by using the computer simulation. In the field experiment, the received power and downlink throughput in the UDP layer were measured on an experimental mobile WiMAX system developed in Azumino City in Japan. In comparison with the simulated and experimented results, the measured maximum throughput performance in the downlink had almost the same performance as the simulated throughput. It was confirmed that the experimental mobile WiMAX system for MU-MIMO transmission successfully increased the total channel capacity of the system. PMID:26421311

Navier-Stokes Simulation of a Heavy Lift Slowed-Rotor Compound Helicopter Configuration

NASA Technical Reports Server (NTRS)

Allan, Brian G.; Jenkins, Luther N.; Yao, Chung-Sheng; Bartram, Scott M.; Hallissy, Jim B.; Harris, Jerome; Noonan, Kevin W.; Wong, Oliver D.; Jones, Henry E.; Malovrh, Brendon D.;

Spatio-temporal evolution of the non-resonant instability in shock precursors of young supernova remnants

NASA Astrophysics Data System (ADS)

Kobzar, Oleh; Niemiec, Jacek; Pohl, Martin; Bohdan, Artem

2017-08-01

A non-resonant cosmic ray (CR) current-driven instability may operate in the shock precursors of young supernova remnants and be responsible for magnetic-field amplification, plasma heating and turbulence. Earlier simulations demonstrated magnetic-field amplification, and in kinetic studies a reduction of the relative drift between CRs and thermal plasma was observed as backreaction. However, all published simulations used periodic boundary conditions, which do not account for mass conservation in decelerating flows and only allow the temporal development to be studied. Here we report results of fully kinetic particle-in-cell simulations with open boundaries that permit inflow of plasma on one side of the simulation box and outflow at the other end, hence allowing an investigation of both the temporal and the spatial development of the instability. Magnetic-field amplification proceeds as in studies with periodic boundaries and, observed here for the first time, the reduction of relative drifts causes the formation of a shock-like compression structure at which a fraction of the plasma ions are reflected. Turbulent electric field generated by the non-resonant instability inelastically scatters CRs, modifying and anisotropizing their energy distribution. Spatial CR scattering is compatible with Bohm diffusion. Electromagnetic turbulence leads to significant non-adiabatic heating of the background plasma maintaining bulk equipartition between ions and electrons. The highest temperatures are reached at sites of large-amplitude electrostatic fields. Ion spectra show supra-thermal tails resulting from stochastic scattering in the turbulent electric field. Together, these modifications in the plasma flow will affect the properties of the shock and particle acceleration there.

Interaction of Low Frequency External Electric Fields and Pancreatic β-Cell: A Mathematical Modeling Approach to Identify the Influence of Excitation Parameters.

PubMed

Farashi, Sajjad; Sasanpour, Pezhman; Rafii-Tabar, Hashem

2018-05-24

Purpose-Although the effect of electromagnetic fields on biological systems has attracted attraction in recent years, there has not been any conclusive result concerning the effects of interaction and the underlying mechanisms involved. Besides the complexity of biological systems, the parameters of the applied electromagnetic field have not been estimated in most of the experiments. Material and Method-In this study, we have used computational approach in order to find the excitation parameters of an external electric field which produces sensible effects in the function of insulin secretory machinery, whose failure triggers the diabetes disease. A mathematical model of the human β-cell has been used and the effects of external electric fields with different amplitudes, frequencies and wave shapes have been studied. Results-The results from our simulations show that the external electric field can influence the membrane electrical activity and perhaps the insulin secretion when its amplitude exceeds a threshold value. Furthermore, our simulations reveal that different waveforms have distinct effects on the β-cell membrane electrical activity and the characteristic features of the excitation like frequency would change the interaction mechanism. Conclusion-The results could help the researchers to investigate the possible role of the environmental electromagnetic fields on the promotion of diabetes disease.

Assessment of CFD Estimation of Aerodynamic Characteristics of Basic Reusable Rocket Configurations

NASA Astrophysics Data System (ADS)

Fujimoto, Keiichiro; Fujii, Kozo

Flow-fields around the basic SSTO-rocket configurations are numerically simulated by the Reynolds-averaged Navier-Stokes (RANS) computations. Simulations of the Apollo-like configuration is first carried out, where the results are compared with NASA experiments and the prediction ability of the RANS simulation is discussed. The angle of attack of the freestream ranges from 0° to 180° and the freestream Mach number ranges from 0.7 to 2.0. Computed aerodynamic coefficients for the Apollo-like configuration agree well with the experiments under a wide range of flow conditions. The flow simulations around the slender Apollo-type configuration are carried out next and the results are compared with the experiments. Computed aerodynamic coefficients also agree well with the experiments. Flow-fields are dominated by the three-dimensional massively separated flow, which should be captured for accurate aerodynamic prediction. Grid refinement effects on the computed aerodynamic coefficients are investigated comprehensively.

Atmosphere-ocean feedbacks in a coastal upwelling system

NASA Astrophysics Data System (ADS)

Alves, J. M. R.; Peliz, A.; Caldeira, R. M. A.; Miranda, P. M. A.

2018-03-01

The COAWST (Coupled Ocean-Atmosphere-Wave-Sediment Transport) modelling system is used in different configurations to simulate the Iberian upwelling during the 2012 summer, aiming to assess the atmosphere-ocean feedbacks in the upwelling dynamics. When model results are compared with satellite measurements and in-situ data, two-way coupling is found to have a moderate impact in data-model statistics. A significant reinforcement of atmosphere-ocean coupling coefficients is, however, observed in the two-way coupled run, and in the WRF and ROMS runs forced by previously simulated SST and wind fields, respectively. The increasing in the coupling coefficient is associated with slight, but potentially important changes in the low-level coastal jet in the atmospheric marine boundary layer. While these results do not imply the need for fully coupled simulations in many applications, they show that in seasonal numerical studies such simulations do not degrade the overall model performance, and contribute to produce better dynamical fields.

[Effect of pulse magnetic field on distribution of neuronal action potential].

PubMed

Zheng, Yu; Cai, Di; Wang, Jin-Hai; Li, Gang; Lin, Ling

2014-08-25

The biological effect on the organism generated by magnetic field is widely studied. The present study was aimed to observe the change of sodium channel under magnetic field in neurons. Cortical neurons of Kunming mice were isolated, subjected to 15 Hz, 1 mT pulse magnetic stimulation, and then the currents of neurons were recorded by whole-cell patch clamp. The results showed that, under magnetic stimulation, the activation process of Na(+) channel was delayed, and the inactivation process was accelerated. Given the classic three-layer model, the polarization diagram of cell membrane potential distribution under pulse magnetic field was simulated, and it was found that the membrane potential induced was associated with the frequency and intensity of magnetic field. Also the effect of magnetic field-induced current on action potential was simulated by Hodgkin-Huxley (H-H) model. The result showed that the generation of action potential was delayed, and frequency and the amplitudes were decreased when working current was between -1.32 μA and 0 μA. When the working current was higher than 0 μA, the generation frequency of action potential was increased, and the change of amplitudes was not obvious, and when the working current was lower than -1.32 μA, the time of rising edge and amplitudes of action potential were decreased drastically, and the action potential was unable to generate. These results suggest that the magnetic field simulation can affect the distribution frequency and amplitude of action potential of neuron via sodium channel mediation.

Dynamic behaviour of the silica-water-bio electrical double layer in the presence of a divalent electrolyte.

PubMed

Lowe, B M; Maekawa, Y; Shibuta, Y; Sakata, T; Skylaris, C-K; Green, N G

2017-01-25

Electronic devices are becoming increasingly used in chemical- and bio-sensing applications and therefore understanding the silica-electrolyte interface at the atomic scale is becoming increasingly important. For example, field-effect biosensors (BioFETs) operate by measuring perturbations in the electric field produced by the electrical double layer due to biomolecules binding on the surface. In this paper, explicit-solvent atomistic calculations of this electric field are presented and the structure and dynamics of the interface are investigated in different ionic strengths using molecular dynamics simulations. Novel results from simulation of the addition of DNA molecules and divalent ions are also presented, the latter of particular importance in both physiological solutions and biosensing experiments. The simulations demonstrated evidence of charge inversion, which is known to occur experimentally for divalent electrolyte systems. A strong interaction between ions and DNA phosphate groups was demonstrated in mixed electrolyte solutions, which are relevant to experimental observations of device sensitivity in the literature. The bound DNA resulted in local changes to the electric field at the surface; however, the spatial- and temporal-mean electric field showed no significant change. This result is explained by strong screening resulting from a combination of strongly polarised water and a compact layer of counterions around the DNA and silica surface. This work suggests that the saturation of the Stern layer is an important factor in determining BioFET response to increased salt concentration and provides novel insight into the interplay between ions and the EDL.

Investigations of a simulated geomagnetic field experienced by the International Space Station on attentional performance.

PubMed

Del Seppia, Cristina; Mezzasalma, Lorena; Messerotti, Mauro; Cordelli, Alessandro; Ghione, Sergio

2009-01-01

We have previously reported that the exposure to an abnormal magnetic field simulating the one encountered by the International Space Station (ISS) orbiting around the Earth may enhance autonomic response to emotional stimuli. Here we report the results of the second part of that study which tested whether this field also affects cognitive functions. Twenty-four volunteers participated in the study, 12 exposed to the natural geomagnetic field and 12 to the magnetic field encountered by ISS. The test protocol consisted of a set of eight tests chosen from a computerized test battery for the assessment of attentional performance. The duration of exposure was 90 min. No effect of exposure to ISS magnetic field was observed on attentional performance. (c) 2008 Wiley-Liss, Inc.

Evolution of the magnetic field generated by the Kelvin-Helmholtz instability

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

Modestov, M.; Bychkov, V.; Brodin, G.

2014-07-15

The Kelvin-Helmholtz instability in an ionized plasma is studied with a focus on the magnetic field generation via the Biermann battery (baroclinic) mechanism. The problem is solved by using direct numerical simulations of two counter-directed flows in 2D geometry. The simulations demonstrate the formation of eddies and their further interaction and merging resulting in a large single vortex. In contrast to general belief, it is found that the instability generated magnetic field may exhibit significantly different structures from the vorticity field, despite the mathematically identical equations controlling the magnetic field and vorticity evolution. At later stages of the nonlinear instabilitymore » development, the magnetic field may keep growing even after the hydrodynamic vortex strength has reached its maximum and started decaying due to dissipation.« less

Simulating tracer transport in variably saturated soils and shallow groundwater

USDA-ARS?s Scientific Manuscript database

The objective of this study was to develop a realistic model to simulate the complex processes of flow and tracer transport in variably saturated soils and to compare simulation results with the detailed monitoring observations. The USDA-ARS OPE3 field site was selected for the case study due to ava...

Modeling hexavalent chromium reduction in groundwater in field-scale transport and laboratory batch experiments

USGS Publications Warehouse

Friedly, J.C.; Davis, J.A.; Kent, D.B.

1995-01-01

A plausible and consistent model is developed to obtain a quantitative description of the gradual disappearance of hexavalent chromium (Cr(VI)) from groundwater in a small-scale field tracer test and in batch kinetic experiments using aquifer sediments under similar chemical conditions. The data exhibit three distinct timescales. Fast reduction occurs in well-stirred batch reactors in times much less than 1 hour and is followed by slow reduction over a timescale of the order of 2 days. In the field, reduction occurs on a timescale of the order of 8 days. The model is based on the following hypotheses. The chemical reduction reaction occurs very fast, and the longer timescales are caused by diffusion resistance. Diffusion into the secondary porosity of grains causes the apparent slow reduction rate in batch experiments. In the model of the field experiments, the reducing agent, heavy Fe(II)-bearing minerals, is heterogeneously distributed in thin strata located between larger nonreducing sand lenses that comprise the bulk of the aquifer solids. It is found that reducing strata of the order of centimeters thick are sufficient to contribute enough diffusion resistance to cause the observed longest timescale in the field. A one-dimensional advection/dispersion model is formulated that describes the major experimental trends. Diffusion rates are estimated in terms of an elementary physical picture of flow through a stratified medium containing identically sized spherical grains. Both reduction and sorption reactions are included. Batch simulation results are sensitive to the fraction of reductant located at or near the surface of grains, which controls the amount of rapid reduction, and the secondary porosity, which controls the rate of slow reduction observed in batch experiments. Results of Cr(VI) transport simulations are sensitive to the thickness and relative size of the reducing stratum. Transport simulation results suggest that nearly all of the reductant must be located in the reducing stratum. Within this context and as long as there is adequate reductive capacity present, the transport simulation results are insensitive to the parameters important for the batch simulations. The results illustrate how a combination of field measurements and batch laboratory studies can be used to improve predictive modeling of contaminant transport.

Validation of total skin electron irradiation (TSEI) technique dosimetry data by Monte Carlo simulation

PubMed Central

Borzov, Egor; Daniel, Shahar; Bar‐Deroma, Raquel

2016-01-01

Total skin electron irradiation (TSEI) is a complex technique which requires many nonstandard measurements and dosimetric procedures. The purpose of this work was to validate measured dosimetry data by Monte Carlo (MC) simulations using EGSnrc‐based codes (BEAMnrc and DOSXYZnrc). Our MC simulations consisted of two major steps. In the first step, the incident electron beam parameters (energy spectrum, FWHM, mean angular spread) were adjusted to match the measured data (PDD and profile) at SSD=100 cm for an open field. In the second step, these parameters were used to calculate dose distributions at the treatment distance of 400 cm. MC simulations of dose distributions from single and dual fields at the treatment distance were performed in a water phantom. Dose distribution from the full treatment with six dual fields was simulated in a CT‐based anthropomorphic phantom. MC calculations were compared to the available set of measurements used in clinical practice. For one direct field, MC calculated PDDs agreed within 3%/1 mm with the measurements, and lateral profiles agreed within 3% with the measured data. For the OF, the measured and calculated results were within 2% agreement. The optimal angle of 17° was confirmed for the dual field setup. Dose distribution from the full treatment with six dual fields was simulated in a CT‐based anthropomorphic phantom. The MC‐calculated multiplication factor (B12‐factor), which relates the skin dose for the whole treatment to the dose from one calibration field, for setups with and without degrader was 2.9 and 2.8, respectively. The measured B12‐factor was 2.8 for both setups. The difference between calculated and measured values was within 3.5%. It was found that a degrader provides more homogeneous dose distribution. The measured X‐ray contamination for the full treatment was 0.4%; this is compared to the 0.5% X‐ray contamination obtained with the MC calculation. Feasibility of MC simulation in an anthropomorphic phantom for a full TSEI treatment was proved and is reported for the first time in the literature. The results of our MC calculations were found to be in general agreement with the measurements, providing a promising tool for further studies of dose distribution calculations in TSEI. PACS number(s): 87.10. Rt, 87.55.K, 87.55.ne PMID:27455502

Optimization of a Nucleic Acids united-RESidue 2-Point model (NARES-2P) with a maximum-likelihood approach

NASA Astrophysics Data System (ADS)

He, Yi; Liwo, Adam; Scheraga, Harold A.

2015-12-01

Coarse-grained models are useful tools to investigate the structural and thermodynamic properties of biomolecules. They are obtained by merging several atoms into one interaction site. Such simplified models try to capture as much as possible information of the original biomolecular system in all-atom representation but the resulting parameters of these coarse-grained force fields still need further optimization. In this paper, a force field optimization method, which is based on maximum-likelihood fitting of the simulated to the experimental conformational ensembles and least-squares fitting of the simulated to the experimental heat-capacity curves, is applied to optimize the Nucleic Acid united-RESidue 2-point (NARES-2P) model for coarse-grained simulations of nucleic acids recently developed in our laboratory. The optimized NARES-2P force field reproduces the structural and thermodynamic data of small DNA molecules much better than the original force field.

CFD Simulation of the Space Shuttle Launch Vehicle with Booster Separation Motor and Reaction Control System Plumes

NASA Technical Reports Server (NTRS)

Gea, L. M.; Vicker, D.

2006-01-01

The primary objective of this paper is to demonstrate the capability of computational fluid dynamics (CFD) to simulate a very complicated flow field encountered during the space shuttle ascent. The flow field features nozzle plumes from booster separation motor (BSM) and reaction control system (RCS) jets with a supersonic incoming cross flow at speed of Mach 4. The overset Navier-Stokes code OVERFLOW, was used to simulate the flow field surrounding the entire space shuttle launch vehicle (SSLV) with high geometric fidelity. The variable gamma option was chosen due to the high temperature nature of nozzle flows and different plume species. CFD predicted Mach contours are in good agreement with the schlieren photos from wind tunnel test. Flow fields are discussed in detail and the results are used to support the debris analysis for the space shuttle Return To Flight (RTF) task.

CFD Simulation of the Space Shuttle Launch Vehicle with Booster Separation Motor and Reaction Control Plumes

NASA Technical Reports Server (NTRS)

Gea, L. M.; Vicker, D.

2006-01-01

The primary objective of this paper is to demonstrate the capability of computational fluid dynamics (CFD) to simulate a very complicated flow field encountered during the space shuttle ascent. The flow field features nozzle plumes from booster separation motor (BSM) and reaction control system (RCS) jets with a supersonic incoming cross flow at speed of Mach 4. The overset Navier-Stokes code OVERFLOW, was used to simulate the flow field surrounding the entire space shuttle launch vehicle (SSLV) with high geometric fidelity. The variable gamma option was chosen due to the high temperature nature of nozzle flows and different plume species. CFD predicted Mach contours are in good agreement with the schlieren photos from wind tunnel test. Flow fields are discussed in detail and the results are used to support the debris analysis for the space shuttle Return To Flight (RTF) task.

Comprehensive pulsed electric field (PEF) system analysis for microalgae processing.

PubMed

Buchmann, Leandro; Bloch, Robin; Mathys, Alexander

2018-06-07

Pulsed electric field (PEF) is an emerging nonthermal technique with promising applications in microalgae biorefinery concepts. In this work, the flow field in continuous PEF processing and its influencing factors were analyzed and energy input distributions in PEF treatment chambers were investigated. The results were obtained using an interdisciplinary approach that combined multiphysics simulations with ultrasonic Doppler velocity profiling (UVP) and rheological measurements of Arthrospira platensis suspensions as a case study for applications in the biobased industry. UVP enabled non-invasive validation of multiphysics simulations. A. platensis suspensions follow a non-Newtonian, shear-thinning behavior, and measurement data could be fitted with rheological functions, which were used as an input for fluid dynamics simulations. Within the present work, a comprehensive system characterization was achieved that will facilitate research in the field of PEF processing. Copyright © 2018 The Author(s). Published by Elsevier Ltd.. All rights reserved.

Vlasov Simulation of Mixing in Antihydrogen Formation

NASA Astrophysics Data System (ADS)

So, Chukman; Fajans, Joel; Friedland, Lazar; Wurtele, Jonathan; Alpha Collaboration

2011-10-01

In the ALPHA apparatus, low temperature antiprotons (p) and positrons (e+) are prepared adjacent to each other in a nested Penning trap. To create trappable antihydrogen (H), the two species must be mixed such that some resultant H atoms have sub-Kelvin kinetic energy. A new simulation has been developed to study and optimize the autoresonant mixing, in ALPHA. The p dynamics are governed by their own self- field, the e+ plasma field, and the external fields. The e+ 's are handled quasi-statically with a Poisson-Boltzmann solver. p 's are handled by multiple time dependent 1D Vlasov-Poisson solvers, each representing a radial slice of the plasma. The 1D simulatiuons couple through the 2D Poisson equation. We neglect radial transport due to the strong solenoidal field. The advantages and disadvantages of different descretization schemes, comparisons of simulation with experiment, and techniques for optimizing mixing, will be presented.

Reparameterization of RNA chi Torsion Parameters for the AMBER Force Field and Comparison to NMR Spectra for Cytidine and Uridine.

PubMed

Yildirim, Ilyas; Stern, Harry A; Kennedy, Scott D; Tubbs, Jason D; Turner, Douglas H

2010-05-11

A reparameterization of the torsional parameters for the glycosidic dihedral angle, chi, for the AMBER99 force field in RNA nucleosides is used to provide a modified force field, AMBER99chi. Molecular dynamics simulations of cytidine, uridine, adenosine, and guanosine in aqueous solution using the AMBER99 and AMBER99chi force fields are compared with NMR results. For each nucleoside and force field, 10 individual molecular dynamics simulations of 30 ns each were run. For cytidine with AMBER99chi force field, each molecular dynamics simulation time was extended to 120 ns for convergence purposes. Nuclear magnetic resonance (NMR) spectroscopy, including one-dimensional (1D) (1)H, steady-state 1D (1)H nuclear Overhauser effect (NOE), and transient 1D (1)H NOE, was used to determine the sugar puckering and preferred base orientation with respect to the ribose of cytidine and uridine. The AMBER99 force field overestimates the population of syn conformations of the base orientation and of C2'-endo sugar puckering of the pyrimidines, while the AMBER99chi force field's predictions are more consistent with NMR results. Moreover, the AMBER99 force field prefers high anti conformations with glycosidic dihedral angles around 310 degrees for the base orientation of purines. The AMBER99chi force field prefers anti conformations around 185 degrees , which is more consistent with the quantum mechanical calculations and known 3D structures of folded ribonucleic acids (RNAs). Evidently, the AMBER99chi force field predicts the structural characteristics of ribonucleosides better than the AMBER99 force field and should improve structural and thermodynamic predictions of RNA structures.

Scrutinizing Molecular Mechanics Force Fields on the Submicrosecond Timescale with NMR Data

PubMed Central

Lange, Oliver F.; van der Spoel, David; de Groot, Bert L.

2010-01-01

Abstract Protein dynamics on the atomic level and on the microsecond timescale has recently become accessible from both computation and experiment. To validate molecular dynamics (MD) at the submicrosecond timescale against experiment we present microsecond MD simulations in 10 different force-field configurations for two globular proteins, ubiquitin and the gb3 domain of protein G, for which extensive NMR data is available. We find that the reproduction of the measured NMR data strongly depends on the chosen force field and electrostatics treatment. Generally, particle-mesh Ewald outperforms cut-off and reaction-field approaches. A comparison to measured J-couplings across hydrogen bonds suggests that there is room for improvement in the force-field description of hydrogen bonds in most modern force fields. Our results show that with current force fields, simulations beyond hundreds of nanoseconds run an increased risk of undergoing transitions to nonnative conformational states or will persist within states of high free energy for too long, thus skewing the obtained population frequencies. Only for the AMBER99sb force field have such transitions not been observed. Thus, our results have significance for the interpretation of data obtained with long MD simulations, for the selection of force fields for MD studies and for force-field development. We hope that this comprehensive benchmark based on NMR data applied to many popular MD force fields will serve as a useful resource to the MD community. Finally, we find that for gb3, the force-field AMBER99sb reaches comparable accuracy in back-calculated residual dipolar couplings and J-couplings across hydrogen bonds to ensembles obtained by refinement against NMR data. PMID:20643085

On random field Completely Automated Public Turing Test to Tell Computers and Humans Apart generation.

PubMed

Kouritzin, Michael A; Newton, Fraser; Wu, Biao

2013-04-01

Herein, we propose generating CAPTCHAs through random field simulation and give a novel, effective and efficient algorithm to do so. Indeed, we demonstrate that sufficient information about word tests for easy human recognition is contained in the site marginal probabilities and the site-to-nearby-site covariances and that these quantities can be embedded directly into certain conditional probabilities, designed for effective simulation. The CAPTCHAs are then partial random realizations of the random CAPTCHA word. We start with an initial random field (e.g., randomly scattered letter pieces) and use Gibbs resampling to re-simulate portions of the field repeatedly using these conditional probabilities until the word becomes human-readable. The residual randomness from the initial random field together with the random implementation of the CAPTCHA word provide significant resistance to attack. This results in a CAPTCHA, which is unrecognizable to modern optical character recognition but is recognized about 95% of the time in a human readability study.

Note: The design of thin gap chamber simulation signal source based on field programmable gate array.

PubMed

Hu, Kun; Lu, Houbing; Wang, Xu; Li, Feng; Liang, Futian; Jin, Ge

2015-01-01

The Thin Gap Chamber (TGC) is an important part of ATLAS detector and LHC accelerator. Targeting the feature of the output signal of TGC detector, we have designed a simulation signal source. The core of the design is based on field programmable gate array, randomly outputting 256-channel simulation signals. The signal is generated by true random number generator. The source of randomness originates from the timing jitter in ring oscillators. The experimental results show that the random number is uniform in histogram, and the whole system has high reliability.

Note: The design of thin gap chamber simulation signal source based on field programmable gate array

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

Hu, Kun; Wang, Xu; Li, Feng

The Thin Gap Chamber (TGC) is an important part of ATLAS detector and LHC accelerator. Targeting the feature of the output signal of TGC detector, we have designed a simulation signal source. The core of the design is based on field programmable gate array, randomly outputting 256-channel simulation signals. The signal is generated by true random number generator. The source of randomness originates from the timing jitter in ring oscillators. The experimental results show that the random number is uniform in histogram, and the whole system has high reliability.

A new battery-charging method suggested by molecular dynamics simulations.

PubMed

Abou Hamad, Ibrahim; Novotny, M A; Wipf, D O; Rikvold, P A

2010-03-20

Based on large-scale molecular dynamics simulations, we propose a new charging method that should be capable of charging a lithium-ion battery in a fraction of the time needed when using traditional methods. This charging method uses an additional applied oscillatory electric field. Our simulation results show that this charging method offers a great reduction in the average intercalation time for Li(+) ions, which dominates the charging time. The oscillating field not only increases the diffusion rate of Li(+) ions in the electrolyte but, more importantly, also enhances intercalation by lowering the corresponding overall energy barrier.

Molecular dynamical simulations of melting Al nanoparticles using a reaxff reactive force field

NASA Astrophysics Data System (ADS)

Liu, Junpeng; Wang, Mengjun; Liu, Pingan

2018-06-01

Molecular dynamics simulations were performed to study thermal properties and melting points of Al nanoparticles by using a reactive force field under canonical (NVT) ensembles. Al nanoparticles (particle size 2–4 nm) were considered in simulations. A combination of structural and thermodynamic parameters such as the Lindemann index, heat capacities, potential energy and radial-distribution functions was employed to decide melting points. We used annealing technique to obtain the initial Al nanoparticle model. Comparison was made between ReaxFF results and other simulation results. We found that ReaxFF force field is reasonable to describe Al cluster melting behavior. The linear relationship between particle size and melting points was found. After validating the ReaxFF force field, more attention was paid on thermal properties of Al nanoparticles with different defect concentrations. 4 nm Al nanoparticles with different defect concentrations (5%–20%) were considered in this paper. Our results revealed that: the melting points are irrelevant with defect concentration at a certain particle size. The extra storage energy of Al nanoparticles is proportional to nanoparticles’ defect concentration, when defect concentration is 5%–15%. While the particle with 20% defect concentration is similar to the cluster with 10% defect concentration. After melting, the extra energy of all nanoparticles decreases sharply, and the extra storage energy is nearly zero at 600 K. The centro-symmetry parameter analysis shows structure evolution of different models during melting processes.

Quantum simulation of an ultrathin body field-effect transistor with channel imperfections

NASA Astrophysics Data System (ADS)

Vyurkov, V.; Semenikhin, I.; Filippov, S.; Orlikovsky, A.

2012-04-01

An efficient program for the all-quantum simulation of nanometer field-effect transistors is elaborated. The model is based on the Landauer-Buttiker approach. Our calculation of transmission coefficients employs a transfer-matrix technique involving the arbitrary precision (multiprecision) arithmetic to cope with evanescent modes. Modified in such way, the transfer-matrix technique turns out to be much faster in practical simulations than that of scattering-matrix. Results of the simulation demonstrate the impact of realistic channel imperfections (random charged centers and wall roughness) on transistor characteristics. The Landauer-Buttiker approach is developed to incorporate calculation of the noise at an arbitrary temperature. We also validate the ballistic Landauer-Buttiker approach for the usual situation when heavily doped contacts are indispensably included into the simulation region.

Dynamical features and electric field strengths of double layers driven by currents. [in auroras

NASA Technical Reports Server (NTRS)

Singh, N.; Thiemann, H.; Schunk, R. W.

1985-01-01

In recent years, a number of papers have been concerned with 'ion-acoustic' double layers. In the present investigation, results from numerical simulations are presented to show that the shapes and forms of current-driven double layers evolve dynamically with the fluctuations in the current through the plasma. It is shown that double layers with a potential dip can form even without the excitation of ion-acoustic modes. Double layers in two-and one-half-dimensional simulations are discussed, taking into account the simulation technique, the spatial and temporal features of plasma, and the dynamical behavior of the parallel potential distribution. Attention is also given to double layers in one-dimensional simulations, and electrical field strengths predicted by two-and one-half-dimensional simulations.

Effects of microwave electric fields on the translational diffusion of dipolar molecules in surface potential: A simulation study

NASA Astrophysics Data System (ADS)

Kapranov, Sergey V.; Kouzaev, Guennadi A.

2018-01-01

Variations of effective diffusion coefficient of polar molecules exposed to microwave electric fields in a surface potential are studied by solving coupled stochastic differential equations of motion with a deterministic component of the surface force. Being an essential tool for the simulation interpretation, a theoretical approach to effective diffusion in surface potential is first developed. The effective diffusion coefficient is represented as the product of the normal diffusion coefficient and potential-dependent correction function, whose temperature dependence is close to the Arrhenius form. The analytically found zero-diffusion condition defines the state of thermal equilibrium at the surface. The diffusion of a water-like dipole molecule in the potential of graphite surface is simulated in the field-free conditions and in the presence of the alternating electric fields of various magnitude intensities and frequencies. Temperature dependence of the correction function exhibits field-induced variations of the effective Lennard-Jones energy parameter. It demonstrates maximum departure from the zero-field value at certain frequencies and intensities, which is associated with variations in the rotational dynamics. A concept of the amplitude-frequency resonance put forward to interpret the simulation results is explained using a heuristic reasoning and is corroborated by semi-quantitative considerations in terms of the Dissado-Hill cluster theory of dielectric relaxation.

High performance ultrasonic field simulation on complex geometries

NASA Astrophysics Data System (ADS)

Chouh, H.; Rougeron, G.; Chatillon, S.; Iehl, J. C.; Farrugia, J. P.; Ostromoukhov, V.

2016-02-01

Ultrasonic field simulation is a key ingredient for the design of new testing methods as well as a crucial step for NDT inspection simulation. As presented in a previous paper [1], CEA-LIST has worked on the acceleration of these simulations focusing on simple geometries (planar interfaces, isotropic materials). In this context, significant accelerations were achieved on multicore processors and GPUs (Graphics Processing Units), bringing the execution time of realistic computations in the 0.1 s range. In this paper, we present recent works that aim at similar performances on a wider range of configurations. We adapted the physical model used by the CIVA platform to design and implement a new algorithm providing a fast ultrasonic field simulation that yields nearly interactive results for complex cases. The improvements over the CIVA pencil-tracing method include adaptive strategies for pencil subdivisions to achieve a good refinement of the sensor geometry while keeping a reasonable number of ray-tracing operations. Also, interpolation of the times of flight was used to avoid time consuming computations in the impulse response reconstruction stage. To achieve the best performance, our algorithm runs on multi-core superscalar CPUs and uses high performance specialized libraries such as Intel Embree for ray-tracing, Intel MKL for signal processing and Intel TBB for parallelization. We validated the simulation results by comparing them to the ones produced by CIVA on identical test configurations including mono-element and multiple-element transducers, homogeneous, meshed 3D CAD specimens, isotropic and anisotropic materials and wave paths that can involve several interactions with interfaces. We show performance results on complete simulations that achieve computation times in the 1s range.

Modelling Geomechanical Heterogeneity of Rock Masses Using Direct and Indirect Geostatistical Conditional Simulation Methods

NASA Astrophysics Data System (ADS)

Eivazy, Hesameddin; Esmaieli, Kamran; Jean, Raynald

2017-12-01

An accurate characterization and modelling of rock mass geomechanical heterogeneity can lead to more efficient mine planning and design. Using deterministic approaches and random field methods for modelling rock mass heterogeneity is known to be limited in simulating the spatial variation and spatial pattern of the geomechanical properties. Although the applications of geostatistical techniques have demonstrated improvements in modelling the heterogeneity of geomechanical properties, geostatistical estimation methods such as Kriging result in estimates of geomechanical variables that are not fully representative of field observations. This paper reports on the development of 3D models for spatial variability of rock mass geomechanical properties using geostatistical conditional simulation method based on sequential Gaussian simulation. A methodology to simulate the heterogeneity of rock mass quality based on the rock mass rating is proposed and applied to a large open-pit mine in Canada. Using geomechanical core logging data collected from the mine site, a direct and an indirect approach were used to model the spatial variability of rock mass quality. The results of the two modelling approaches were validated against collected field data. The study aims to quantify the risks of pit slope failure and provides a measure of uncertainties in spatial variability of rock mass properties in different areas of the pit.

MERIDIONAL CIRCULATION DYNAMICS FROM 3D MAGNETOHYDRODYNAMIC GLOBAL SIMULATIONS OF SOLAR CONVECTION

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

Passos, Dário; Charbonneau, Paul; Miesch, Mark, E-mail: dariopassos@ist.utl.pt

The form of solar meridional circulation is a very important ingredient for mean field flux transport dynamo models. However, a shroud of mystery still surrounds this large-scale flow, given that its measurement using current helioseismic techniques is challenging. In this work, we use results from three-dimensional global simulations of solar convection to infer the dynamical behavior of the established meridional circulation. We make a direct comparison between the meridional circulation that arises in these simulations and the latest observations. Based on our results, we argue that there should be an equatorward flow at the base of the convection zone atmore » mid-latitudes, below the current maximum depth helioseismic measures can probe (0.75 R{sub ⊙}). We also provide physical arguments to justify this behavior. The simulations indicate that the meridional circulation undergoes substantial changes in morphology as the magnetic cycle unfolds. We close by discussing the importance of these dynamical changes for current methods of observation which involve long averaging periods of helioseismic data. Also noteworthy is the fact that these topological changes indicate a rich interaction between magnetic fields and plasma flows, which challenges the ubiquitous kinematic approach used in the vast majority of mean field dynamo simulations.« less

Simulations of electrically induced particle structuring on spherical drop surface

NASA Astrophysics Data System (ADS)

Hu, Yi; Vlahovska, Petia; Miksis, Michael

2016-11-01

Recent experiments (Ouriemi and Vlahovska, 2014) show intriguing surface patterns when a uniform electric field is applied to a droplet covered with colloidal particles. Depending on the particle properties and the electrical field intensity, particles organize into an equatorial belt, pole-to-pole chains, or dynamic vortices. Here we present a model to simulate the collective particle dynamics, which accounts for the electrohydrodynamic flow and particle dielectrophoresis due to the non-uniformity of local electrical field. In stronger electric fields, particles are expected to undergo Quincke rotation, inducing rotating clusters through inter-particle hydrodynamical interaction. We discuss how the field intensity influences the width, orientation and periodicity of the particle clusters. Our results provide insight into the various particle assembles discovered in the experiments.

Magnetic fields end-face effect investigation of HTS bulk over PMG with 3D-modeling numerical method

NASA Astrophysics Data System (ADS)

Qin, Yujie; Lu, Yiyun

2015-09-01

In this paper, the magnetic fields end-face effect of high temperature superconducting (HTS) bulk over a permanent magnetic guideway (PMG) is researched with 3D-modeling numerical method. The electromagnetic behavior of the bulk is simulated using finite element method (FEM). The framework is formulated by the magnetic field vector method (H-method). A superconducting levitation system composed of one rectangular HTS bulk and one infinite long PMG is successfully investigated using the proposed method. The simulation results show that for finite geometrical HTS bulk, even the applied magnetic field is only distributed in x-y plane, the magnetic field component Hz which is along the z-axis can be observed interior the HTS bulk.

Fabrication of W-Cu alloy via combustion synthesis infiltration under an ultra-gravity field

NASA Astrophysics Data System (ADS)

Song, Yuepeng; Li, Qian; Li, Jiangtao; He, Gang; Chen, Yixiang; Kim, Hyoung Seop

2014-11-01

Tungsten copper alloy with a tungsten concentrate of 70 vol% was prepared by self-propagating high-temperature synthesis in an ultra-gravity field. The phase structures and components of the W-Cu alloy fabricated via this approach were the same as those via traditional sintering methods. The temperature and stress distributions during this process were simulated using a new scheme of the finite element method. The results indicated that nonequilibrium crystallization conditions can be created for combustion synthesis infiltration in an ultra-gravity field by the rapid infiltration of the liquid copper product into the tungsten compact at high temperature and low viscosity. The cooling rate can be above 100,000 K/s and high stresses in tungsten ( 5 GPa) and copper ( 2.6 GPa) were developed, which passivates the tungsten particle surface, resulting in easy sintering and densifying the W-Cu alloy. The reliability of the simulation was verified through temperature measurement and investigation of the microstructure. The W-Cu composite-formation mechanism was also analyzed and discussed with the simulation results.

Monte Carlo study of a 60Co calibration field of the Dosimetry Laboratory Seibersdorf.

PubMed

Hranitzky, C; Stadtmann, H

2007-01-01

The gamma radiation fields of the reference irradiation facility of the Dosimetry Laboratory Seibersdorf with collimated beam geometry are used for calibrating radiation protection dosemeters. A close-to-reality simulation model of the facility including the complex geometry of a 60Co source was set up using the Monte Carlo code MCNP. The goal of this study is to characterise the radionuclide gamma calibration field and resulting air-kerma distributions inside the measurement hall with a total of 20 m in length. For the whole range of source-detector-distances (SDD) along the central beam axis, simulated and measured relative air-kerma values are within +/-0.6%. Influences on the accuracy of the simulation results are investigated, including e.g., source mass density effects or detector volume dependencies. A constant scatter contribution from the lead ring-collimator of approximately 1% and an increasing scatter contribution from the concrete floor for distances above 7 m are identified, resulting in a total air-kerma scatter contribution below 5%, which is in accordance to the ISO 4037-1 recommendations.

Planetary Boundary Layer Simulation Using TASS

NASA Technical Reports Server (NTRS)

Schowalter, David G.; DeCroix, David S.; Lin, Yuh-Lang; Arya, S. Pal; Kaplan, Michael

1996-01-01

Boundary conditions to an existing large-eddy simulation model have been changed in order to simulate turbulence in the atmospheric boundary layer. Several options are now available, including the use of a surface energy balance. In addition, we compare convective boundary layer simulations with the Wangara and Minnesota field experiments as well as with other model results. We find excellent agreement of modelled mean profiles of wind and temperature with observations and good agreement for velocity variances. Neutral boundary simulation results are compared with theory and with previously used models. Agreement with theory is reasonable, while agreement with previous models is excellent.

Simulation of Subsurface Multiphase Contaminant Extraction Using a Bioslurping Well Model

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

Matos de Souza, Michelle; Oostrom, Mart; White, Mark D.

2016-07-12

Subsurface simulation of multiphase extraction from wells is notoriously difficult. Explicit representation of well geometry requires small grid resolution, potentially leading to large computational demands. To reduce the problem dimensionality, multiphase extraction is mostly modeled using vertically-averaged approaches. In this paper, a multiphase well model approach is presented as an alternative to simplify the application. The well model, a multiphase extension of the classic Peaceman model, has been implemented in the STOMP simulator. The numerical solution approach accounts for local conditions and gradients in the exchange of fluids between the well and the aquifer. Advantages of this well model implementationmore » include the option to simulate the effects of well characteristics and operation. Simulations were conducted investigating the effects of extraction location, applied vacuum pressure, and a number of hydraulic properties. The obtained results were all consistent and logical. A major outcome of the test simulations is that, in contrast with common recommendations to extract from either the gas-NAPL or the NAPL-aqueous phase interface, the optimum extraction location should be in between these two levels. The new model implementation was also used to simulate extraction at a field site in Brazil. The simulation shows a good match with the field data, suggesting that the new STOMP well module may correctly represent oil removal. The field simulations depend on the quality of the site conceptual model, including the porous media and contaminant properties and the boundary and extraction conditions adopted. The new module may potentially be used to design field applications and analyze extraction data.« less

Seismoelectric numerical modeling on a grid

USGS Publications Warehouse

Haines, S.S.; Pride, S.R.

2006-01-01

Our finite-difference algorithm provides a new method for simulating how seismic waves in arbitrarily heterogeneous porous media generate electric fields through an electrokinetic mechanism called seismoelectric coupling. As the first step in our simulations, we calculate relative pore-fluid/grain-matrix displacement by using existing poroelastic theory. We then calculate the electric current resulting from the grain/fluid displacement by using seismoelectric coupling theory. This electrofiltration current acts as a source term in Poisson's equation, which then allows us to calculate the electric potential distribution. We can safely neglect induction effects in our simulations because the model area is within the electrostatic near field for the depth of investigation (tens to hundreds of meters) and the frequency ranges (10 Hz to 1 kHz) of interest for shallow seismoelectric surveys.We can independently calculate the electric-potential distribution for each time step in the poroelastic simulation without loss of accuracy because electro-osmotic feedback (fluid flow that is perturbed by generated electric fields) is at least 105 times smaller than flow that is driven by fluid-pressure gradients and matrix acceleration, and is therefore negligible. Our simulations demonstrate that, distinct from seismic reflections, the seismoelectric interface response from a thin layer (at least as thin as one-twentieth of the seismic wavelength) is considerably stronger than the response from a single interface. We find that the interface response amplitude decreases as the lateral extent of a layer decreases below the width of the first Fresnel zone. We conclude, on the basis of our modeling results and of field results published elsewhere, that downhole and/or crosswell survey geometries and time-lapse applications are particularly well suited to the seismoelectric method. ?? 2006 Society of Exploration Geophysicists.

Simulation of Atmospheric Dispersion of Elevated Releases from Point Sources in Mississippi Gulf Coast with Different Meteorological Data

PubMed Central

Yerramilli, Anjaneyulu; Srinivas, Challa Venkata; Dasari, Hari Prasad; Tuluri, Francis; White, Loren D.; Baham, Julius M.; Young, John H.; Hughes, Robert; Patrick, Chuck; Hardy, Mark G.; Swanier, Shelton J.

2009-01-01

Atmospheric dispersion calculations are made using the HYSPLIT Particle Dispersion Model for studying the transport and dispersion of air-borne releases from point elevated sources in the Mississippi Gulf coastal region. Simulations are performed separately with three meteorological data sets having different spatial and temporal resolution for a typical summer period in 1–3 June 2006 representing a weak synoptic condition. The first two data are the NCEP global and regional analyses (FNL, EDAS) while the third is a meso-scale simulation generated using the Weather Research and Forecasting model with nested domains at a fine resolution of 4 km. The meso-scale model results show significant temporal and spatial variations in the meteorological fields as a result of the combined influences of the land-sea breeze circulation, the large scale flow field and diurnal alteration in the mixing depth across the coast. The model predicted SO2 concentrations showed that the trajectory and the concentration distribution varied in the three cases of input data. While calculations with FNL data show an overall higher correlation, there is a significant positive bias during daytime and negative bias during night time. Calculations with EDAS fields are significantly below the observations during both daytime and night time though plume behavior follows the coastal circulation. The diurnal plume behavior and its distribution are better simulated using the mesoscale WRF meteorological fields in the coastal environment suggesting its suitability for pollution dispersion impact assessment in the local scale. Results of different cases of simulation, comparison with observations, correlation and bias in each case are presented. PMID:19440433

Computational Aerodynamic Simulations of a 1215 ft/sec Tip Speed Transonic Fan System Model for Acoustic Methods Assessment and Development

NASA Technical Reports Server (NTRS)

Tweedt, Daniel L.

2014-01-01

Computational Aerodynamic simulations of a 1215 ft/sec tip speed transonic 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, low-noise 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. 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 points 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, which for this model did not include a split flow path with core and bypass ducts. As a result, it was only necessary to adjust fan rotational speed 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. Computed blade row flow fields at all 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 flow fields at all operating conditions reveals no excessive boundary layer separations or related secondary-flow problems.

Fatigue crack localization with near-field acoustic emission signals

NASA Astrophysics Data System (ADS)

Zhou, Changjiang; Zhang, Yunfeng

2013-04-01

This paper presents an AE source localization technique using near-field acoustic emission (AE) signals induced by crack growth and propagation. The proposed AE source localization technique is based on the phase difference in the AE signals measured by two identical AE sensing elements spaced apart at a pre-specified distance. This phase difference results in canceling-out of certain frequency contents of signals, which can be related to AE source direction. Experimental data from simulated AE source such as pencil breaks was used along with analytical results from moment tensor analysis. It is observed that the theoretical predictions, numerical simulations and the experimental test results are in good agreement. Real data from field monitoring of an existing fatigue crack on a bridge was also used to test this system. Results show that the proposed method is fairly effective in determining the AE source direction in thick plates commonly encountered in civil engineering structures.

Thermodynamic properties of hydrogen dissociation reaction from the small system method and reactive force field ReaxFF

NASA Astrophysics Data System (ADS)

Trinh, Thuat T.; Meling, Nora; Bedeaux, Dick; Kjelstrup, Signe

2017-03-01

We present thermodynamic properties of the H2 dissociation reaction by means of the Small System Method (SSM) using Reactive Force Field (ReaxFF) simulations. Thermodynamic correction factors, partial molar enthalpies and heat capacities of the reactant and product were obtained in the high temperature range; up to 30,000 K. The results obtained from the ReaxFF potential agree well with previous results obtained with a three body potential (TBP). This indicates that the popular reactive force field method can be combined well with the newly developed SSM in realistic simulations of chemical reactions. The approach may be useful in the study of heat and mass transport in combination with chemical reactions.

Ion and impurity transport in turbulent, anisotropic magnetic fields

NASA Astrophysics Data System (ADS)

Negrea, M.; Petrisor, I.; Isliker, H.; Vogiannou, A.; Vlahos, L.; Weyssow, B.

2011-08-01

We investigate ion and impurity transport in turbulent, possibly anisotropic, magnetic fields. The turbulent magnetic field is modeled as a correlated stochastic field, with Gaussian distribution function and prescribed spatial auto-correlation function, superimposed onto a strong background field. The (running) diffusion coefficients of ions are determined in the three-dimensional environment, using two alternative methods, the semi-analytical decorrelation trajectory (DCT) method, and test-particle simulations. In a first step, the results of the test-particle simulations are compared with and used to validate the results obtained from the DCT method. For this purpose, a drift approximation was made in slab geometry, and relatively good qualitative agreement between the DCT method and the test-particle simulations was found. In a second step, the ion species He, Be, Ne and W, all assumed to be fully ionized, are considered under ITER-like conditions, and the scaling of their diffusivities is determined with respect to varying levels of turbulence (varying Kubo number), varying degrees of anisotropy of the turbulent structures and atomic number. In a third step, the test-particle simulations are repeated without drift approximation, directly using the Lorentz force, first in slab geometry, in order to assess the finite Larmor radius effects, and second in toroidal geometry, to account for the geometric effects. It is found that both effects are important, most prominently the effects due to toroidal geometry and the diffusivities are overestimated in slab geometry by an order of magnitude.

Combining experimental and simulation data of molecular processes via augmented Markov models.

PubMed

Olsson, Simon; Wu, Hao; Paul, Fabian; Clementi, Cecilia; Noé, Frank

2017-08-01

Accurate mechanistic description of structural changes in biomolecules is an increasingly important topic in structural and chemical biology. Markov models have emerged as a powerful way to approximate the molecular kinetics of large biomolecules while keeping full structural resolution in a divide-and-conquer fashion. However, the accuracy of these models is limited by that of the force fields used to generate the underlying molecular dynamics (MD) simulation data. Whereas the quality of classical MD force fields has improved significantly in recent years, remaining errors in the Boltzmann weights are still on the order of a few [Formula: see text], which may lead to significant discrepancies when comparing to experimentally measured rates or state populations. Here we take the view that simulations using a sufficiently good force-field sample conformations that are valid but have inaccurate weights, yet these weights may be made accurate by incorporating experimental data a posteriori. To do so, we propose augmented Markov models (AMMs), an approach that combines concepts from probability theory and information theory to consistently treat systematic force-field error and statistical errors in simulation and experiment. Our results demonstrate that AMMs can reconcile conflicting results for protein mechanisms obtained by different force fields and correct for a wide range of stationary and dynamical observables even when only equilibrium measurements are incorporated into the estimation process. This approach constitutes a unique avenue to combine experiment and computation into integrative models of biomolecular structure and dynamics.

Effect of Pore Topology and Accessibility on Gas Adsorption Capacity in Zeolitic-Imidazolate Frameworks: Bringing Molecular Simulation Close to Experiment

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

Babarao, Ravichandar; Dai, Sheng; Jiang, Deen

2011-01-01

When all cages are assumed to be accessible, popular force fields such as universal force field (UFF) and DREIDING dramatically overpredicted gas adsorption capacity in two widely studied zeolitic-imidazolate frameworks (ZIFs), ZIF-68 and -69. Instead of adjusting the force-field parameters to match the experiments, herein we show that when the pore topology and accessibility are correctly taken into account, simulations with the standard force fields agree very well with the experiments. Careful inspection shows that ZIF-68 and -69 have two one-dimensional channels, which are not interaccessible to gases. The small channel consists of alternating small (HPR) and medium (GME) cages,more » while the large channel comprises the large (KNO) cages. Our analysis indicates that the small channel is not accessible to gases such as CO{sub 2}. So when the cages in the small channel are intentionally blocked in our simulation, the predicted adsorption capacities of CO{sub 2}, CH{sub 4} and N{sub 2} at room temperature from standard force-field parameters for the framework show excellent agreement with the experimental results. In the case of H{sub 2}, all cages are accessible, so simulation results without cage-blocking show excellent agreement with experiment. Due to the promising potential of ZIFs in gas storage and separation, our work here shows that pore topology and accessibility should be carefully examined to understand how gases adsorb in ZIFs.« less

Simulation of RF power and multi-cusp magnetic field requirement for H- ion sources

NASA Astrophysics Data System (ADS)

Pathak, Manish; Senecha, V. K.; Kumar, Rajnish; Ghodke, Dharmraj. V.

2016-12-01

A computer simulation study for multi-cusp RF based H- ion source has been carried out using energy and particle balance equation for inductively coupled uniformly dense plasma considering sheath formation near the boundary wall of the plasma chamber for RF ion source used as high current injector for 1 Gev H- Linac project for SNS applications. The average reaction rates for different reactions responsible for H- ion production and destruction have been considered in the simulation model. The RF power requirement for the caesium free H- ion source for a maximum possible H- ion beam current has been derived by evaluating the required current and RF voltage fed to the coil antenna using transformer model for Inductively Coupled Plasma (ICP). Different parameters of RF based H- ion source like excited hydrogen molecular density, H- ion density, RF voltage and current of RF antenna have been calculated through simulations in the presence and absence of multicusp magnetic field to distinctly observe the effect of multicusp field. The RF power evaluated for different H- ion current values have been compared with the experimental reported results showing reasonably good agreement considering the fact that some RF power will be reflected from the plasma medium. The results obtained have helped in understanding the optimum field strength and field free regions suitable for volume emission based H- ion sources. The compact RF ion source exhibits nearly 6 times better efficiency compare to large diameter ion source.

Particle-in-cell simulations of Earth-like magnetosphere during a magnetic field reversal

NASA Astrophysics Data System (ADS)

Barbosa, M. V. G.; Alves, M. V.; Vieira, L. E. A.; Schmitz, R. G.

2017-12-01

The geologic record shows that hundreds of pole reversals have occurred throughout Earth's history. The mean interval between the poles reversals is roughly 200 to 300 thousand years and the last reversal occurred around 780 thousand years ago. Pole reversal is a slow process, during which the strength of the magnetic field decreases, become more complex, with the appearance of more than two poles for some time and then the field strength increases, changing polarity. Along the process, the magnetic field configuration changes, leaving the Earth-like planet vulnerable to the harmful effects of the Sun. Understanding what happens with the magnetosphere during these pole reversals is an open topic of investigation. Only recently PIC codes are used to modeling magnetospheres. Here we use the particle code iPIC3D [Markidis et al, Mathematics and Computers in Simulation, 2010] to simulate an Earth-like magnetosphere at three different times along the pole reversal process. The code was modified, so the Earth-like magnetic field is generated using an expansion in spherical harmonics with the Gauss coefficients given by a MHD simulation of the Earth's core [Glatzmaier et al, Nature, 1995; 1999; private communication to L.E.A.V.]. Simulations show the qualitative behavior of the magnetosphere, such as the current structures. Only the planet magnetic field was changed in the runs. The solar wind is the same for all runs. Preliminary results show the formation of the Chapman-Ferraro current in the front of the magnetosphere in all the cases. Run for the middle of the reversal process, the low intensity magnetic field and its asymmetrical configuration the current structure changes and the presence of multiple poles can be observed. In all simulations, a structure similar to the radiation belts was found. Simulations of more severe solar wind conditions are necessary to determine the real impact of the reversal in the magnetosphere.

Optical simulation of flying targets using physically based renderer

NASA Astrophysics Data System (ADS)

Cheng, Ye; Zheng, Quan; Peng, Junkai; Lv, Pin; Zheng, Changwen

2018-02-01

The simulation of aerial flying targets is widely needed in many fields. This paper proposes a physically based method for optical simulation of flying targets. In the first step, three-dimensional target models are built and the motion speed and direction are defined. Next, the material of the outward appearance of a target is also simulated. Then the illumination conditions are defined. After all definitions are given, all settings are encoded in a description file. Finally, simulated results are generated by Monte Carlo ray tracing in a physically based renderer. Experiments show that this method is able to simulate materials, lighting and motion blur for flying targets, and it can generate convincing and highquality simulation results.

Prediction of EPR Spectra of Lyotropic Liquid Crystals using a Combination of Molecular Dynamics Simulations and the Model-Free Approach.

PubMed

Prior, Christopher; Oganesyan, Vasily S

2017-09-21

We report the first application of fully atomistic molecular dynamics (MD) simulations to the prediction of the motional electron paramagnetic resonance (EPR) spectra of lyotropic liquid crystals in different aggregation states doped with a paramagnetic spin probe. The purpose of this study is twofold. First, given that EPR spectra are highly sensitive to the motions and order of the spin probes doped within lyotropic aggregates, simulation of EPR line shapes from the results of MD modelling provides an ultimate test bed for the force fields currently employed to model such systems. Second, the EPR line shapes are simulated using the motional parameters extracted from MD trajectories using the Model-Free (MF) approach. Thus a combined MD-EPR methodology allowed us to test directly the validity of the application of the MF approach to systems with multi-component molecular motions. All-atom MD simulations using the General AMBER Force Field (GAFF) have been performed on sodium dodecyl sulfate (SDS) and dodecyltrimethylammonium chloride (DTAC) liquid crystals. The resulting MD trajectories were used to predict and interpret the EPR spectra of pre-micellar, micellar, rod and lamellar aggregates. The predicted EPR spectra demonstrate good agreement with most of experimental line shapes thus confirming the validity of both the force fields employed and the MF approach for the studied systems. At the same time simulation results confirm that GAFF tends to overestimate the packing and the order of the carbonyl chains of the surfactant molecules. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Predicting scattering scanning near-field optical microscopy of mass-produced plasmonic devices

NASA Astrophysics Data System (ADS)

Otto, Lauren M.; Burgos, Stanley P.; Staffaroni, Matteo; Ren, Shen; Süzer, Özgün; Stipe, Barry C.; Ashby, Paul D.; Hammack, Aeron T.

2018-05-01

Scattering scanning near-field optical microscopy enables optical imaging and characterization of plasmonic devices with nanometer-scale resolution well below the diffraction limit. This technique enables developers to probe and understand the waveguide-coupled plasmonic antenna in as-fabricated heat-assisted magnetic recording heads. In order to validate and predict results and to extract information from experimental measurements that is physically comparable to simulations, a model was developed to translate the simulated electric field into expected near-field measurements using physical parameters specific to scattering scanning near-field optical microscopy physics. The methods used in this paper prove that scattering scanning near-field optical microscopy can be used to determine critical sub-diffraction-limited dimensions of optical field confinement, which is a crucial metrology requirement for the future of nano-optics, semiconductor photonic devices, and biological sensing where the near-field character of light is fundamental to device operation.

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.

GCR Simulator Development Status at the NASA Space Radiation Laboratory

NASA Technical Reports Server (NTRS)

Slaba, T. C.; Norbury, J. W.; Blattnig, S. R.

2015-01-01

There are large uncertainties connected to the biological response for exposure to galactic cosmic rays (GCR) on long duration deep space missions. In order to reduce the uncertainties and gain understanding about the basic mechanisms through which space radiation initiates cancer and other endpoints, radiobiology experiments are performed with mono-energetic ions beams. Some of the accelerator facilities supporting such experiments have matured to a point where simulating the broad range of particles and energies characteristic of the GCR environment in a single experiment is feasible from a technology, usage, and cost perspective. In this work, several aspects of simulating the GCR environment at the NASA Space Radiation Laboratory (NSRL) are discussed. First, comparisons are made between direct simulation of the external, free space GCR field, and simulation of the induced tissue field behind shielding. It is found that upper energy constraints at NSRL limit the ability to simulate the external, free space field directly (i.e. shielding placed in the beam line in front of a biological target and exposed to a free space spectrum). Second, a reference environment for the GCR simulator and suitable for deep space missions is identified and described in terms of fluence and integrated dosimetric quantities. Analysis results are given to justify the use of a single reference field over a range of shielding conditions and solar activities. Third, an approach for simulating the reference field at NSRL is presented. The approach directly considers the hydrogen and helium energy spectra, and the heavier ions are collectively represented by considering the linear energy transfer (LET) spectrum. While many more aspects of the experimental setup need to be considered before final implementation of the GCR simulator, this preliminary study provides useful information that should aid the final design. Possible drawbacks of the proposed methodology are discussed and weighed against alternative simulation strategies.

Modeling Reconnection-Driven Solar Polar Jets with Gravity and Wind

NASA Astrophysics Data System (ADS)

Karpen, Judith T.; DeVore, C. R.; Antiochos, S. K.

2013-07-01

Solar polar jets are dynamic, narrow, radially extended structures observed in EUV emission. They have been found to originate within the open magnetic field of coronal holes in “anemone” regions, which are generally accepted to be intrusions of opposite polarity. The associated embedded-dipole topology consists of a spine line emanating from a null point atop a dome-shaped fan surface. Previous work (Pariat et al. 2009, 2010) has validated the idea that magnetic free energy stored on twisted closed field lines within the fan surface can be released explosively by the onset of fast reconnection between the highly stressed closed field inside the null and the unstressed open field outside (Antiochos 1996). The simulations showed that a dense jet comprising a nonlinear, torsional Alfven wave is ejected into the outer corona on the newly reconnected open field lines. While proving the principle of the basic model, those simulations neglected the important effects of gravity, the solar wind, and an expanding spherical geometry. We introduce those additional physical processes in new simulations of reconnection-driven jets, to determine whether the model remains robust in the resulting more realistic setting, and to begin establishing the signatures of the jets in the inner heliosphere for comparison with observations. Initial results demonstrate explosive energy release and a jet in the low corona very much like that in the earlier Cartesian, gravity-free, static-atmosphere runs. We report our analysis of the results, their comparison with previous work, and their implications for observations. This work was supported by NASA’s LWS TR&T program.Abstract (2,250 Maximum Characters): Solar polar jets are dynamic, narrow, radially extended structures observed in EUV emission. They have been found to originate within the open magnetic field of coronal holes in “anemone” regions, which are generally accepted to be intrusions of opposite polarity. The associated embedded-dipole topology consists of a spine line emanating from a null point atop a dome-shaped fan surface. Previous work (Pariat et al. 2009, 2010) has validated the idea that magnetic free energy stored on twisted closed field lines within the fan surface can be released explosively by the onset of fast reconnection between the highly stressed closed field inside the null and the unstressed open field outside (Antiochos 1996). The simulations showed that a dense jet comprising a nonlinear, torsional Alfven wave is ejected into the outer corona on the newly reconnected open field lines. While proving the principle of the basic model, those simulations neglected the important effects of gravity, the solar wind, and an expanding spherical geometry. We introduce those additional physical processes in new simulations of reconnection-driven jets, to determine whether the model remains robust in the resulting more realistic setting, and to begin establishing the signatures of the jets in the inner heliosphere for comparison with observations. Initial results demonstrate explosive energy release and a jet in the low corona very much like that in the earlier Cartesian, gravity-free, static-atmosphere runs. We report our analysis of the results, their comparison with previous work, and their implications for observations. This work was supported by NASA’s LWS TR&T program.

Response of ionospheric electric fields at mid-low latitudes during geomagnetic sudden commencements

NASA Astrophysics Data System (ADS)

Takahashi, N.; Kasaba, Y.; Shinbori, A.; Nishimura, Y.; Kikuchi, T.; Ebihara, Y.; Nagatsuma, T.

2014-12-01

Geomagnetic sudden commencements (SCs) are known as one of the distinct magnetospheric disturbance phenomena triggered by solar wind disturbances. Many previous studies have focused on the generation mechanism of SCs by using in-situ observations and simulations. However, the global evolution of ionospheric electric fields has primarily been estimated from the ionospheric current. Although a few studies utilized electric field data from radar observations, the coverage is limited in time, and limited component of the electric field is obtained. In this study, we investigated the response and local time dependence of the ionospheric electric field at mid-low latitudes associated with 203 SCs occurred from 1999 to 2004 by the in-situ observation of the ROCSAT-1 spacecraft. We found that the ionospheric electric field associated with SCs instantaneously responds to geomagnetic fields regardless of spacecraft local time. Our statistical analysis also showed the instantaneous response of the electric field, which indicates the global instant transmission of the electric field from polar region. In contrast, peak times in the preliminary impulse (PI) and main impulse (MI) phases were different between the ionospheric electric field and equatorial geomagnetic field (20 sec in the PI phase). Based on a comparison to the ground-ionosphere waveguide model by Kikuchi [2014], this time lag is suggested to be due to the latitudinal difference of the ionospheric conductivity. After constructing the local time distribution of the SC amplitude, we found that the dayside feature was seen at 18-22 h even the ionospheric conductivity is lower than that at dayside. We performed a magnetohydrodynamic (MHD) simulation for an ideal SC. The result of the simulation showed that the electric potential distribution is asymmetric with respect to the noon-midnight meridian, which is similar to our observational result. It appears to result from the divergence of the Hall current under the non-uniform ionospheric conductivity near the terminator as well as the auroral region.

Molecular dynamics simulations of highly crowded amino acid solutions: comparisons of eight different force field combinations with experiment and with each other

PubMed Central

Andrews, Casey T.

2013-01-01

Although it is now commonly accepted that the highly crowded conditions encountered inside biological cells have the potential to significantly alter the thermodynamic properties of biomolecules, it is not known to what extent the thermodynamics of fundamental types of interactions such as salt bridges and hydrophobic interactions are strengthened or weakened by high biomolecular concentrations. As one way of addressing this question we have performed a series of all-atom explicit solvent molecular dynamics (MD) simulations to investigate the effect of increasing solute concentration on the behavior of four types of zwitterionic amino acids in aqueous solution. We have simulated systems containing glycine, valine, phenylalanine or asparagine at concentrations of 50, 100, 200 and 300 mg/ml. Each molecular system has been simulated for 1 μs in order to obtain statistically converged estimates of thermodynamic parameters, and each has been conducted with 8 different force fields and water models; the combined simulation time is 128 μs. The density, viscosity, and dielectric increments of the four amino acids calculated from the simulations have been compared to corresponding experimental measurements. While all of the force fields perform well at reproducing the density increments, discrepancies for the viscosity and dielectric increments raise questions both about the accuracy of the simulation force fields and, in certain cases, the experimental data. We also observe large differences between the various force fields' descriptions of the interaction thermodynamics of salt bridges and, surprisingly, these differences also lead to qualitatively different predictions of their dependences on solute concentration. For the aliphatic interactions of valine sidechains, fewer differences are observed between the force fields, but significant differences are again observed for aromatic interactions of phenylalanine sidechains. Taken together, the results highlight the potential power of using explicit-solvent simulation methods to understand behavior in concentrated systems but also hint at potential difficulties in using these methods to obtain consistent views of behavior in intracellular environments. PMID:24409104

Helioseismic Holography of Simulated Sunspots: dependence of the travel time on magnetic field strength and Wilson depression

PubMed Central

Felipe, T.; Braun, D. C.; Birch, A. C.

2018-01-01

Improving methods for determining the subsurface structure of sunspots from their seismic signature requires a better understanding of the interaction of waves with magnetic field concentrations. We aim to quantify the impact of changes in the internal structure of sunspots on local helioseismic signals. We have numerically simulated the propagation of a stochastic wave field through sunspot models with different properties, accounting for changes in the Wilson depression between 250 and 550 km and in the photospheric umbral magnetic field between 1500 and 3500 G. The results show that travel-time shifts at frequencies above approximately 3.50 mHz (depending on the phase-speed filter) are insensitive to the magnetic field strength. The travel time of these waves is determined exclusively by the Wilson depression and sound-speed perturbation. The travel time of waves with lower frequencies is affected by the direct effect of the magnetic field, although photospheric field strengths below 1500 G do not leave a significant trace on the travel-time measurements. These results could potentially be used to develop simplified travel-time inversion methods. PMID:29670298

Helioseismic Holography of Simulated Sunspots: dependence of the travel time on magnetic field strength and Wilson depression.

PubMed

Felipe, T; Braun, D C; Birch, A C

2017-01-01

Improving methods for determining the subsurface structure of sunspots from their seismic signature requires a better understanding of the interaction of waves with magnetic field concentrations. We aim to quantify the impact of changes in the internal structure of sunspots on local helioseismic signals. We have numerically simulated the propagation of a stochastic wave field through sunspot models with different properties, accounting for changes in the Wilson depression between 250 and 550 km and in the photospheric umbral magnetic field between 1500 and 3500 G. The results show that travel-time shifts at frequencies above approximately 3.50 mHz (depending on the phase-speed filter) are insensitive to the magnetic field strength. The travel time of these waves is determined exclusively by the Wilson depression and sound-speed perturbation. The travel time of waves with lower frequencies is affected by the direct effect of the magnetic field, although photospheric field strengths below 1500 G do not leave a significant trace on the travel-time measurements. These results could potentially be used to develop simplified travel-time inversion methods.

Ensemble MD simulations restrained via crystallographic data: Accurate structure leads to accurate dynamics

PubMed Central

Xue, Yi; Skrynnikov, Nikolai R

2014-01-01

Currently, the best existing molecular dynamics (MD) force fields cannot accurately reproduce the global free-energy minimum which realizes the experimental protein structure. As a result, long MD trajectories tend to drift away from the starting coordinates (e.g., crystallographic structures). To address this problem, we have devised a new simulation strategy aimed at protein crystals. An MD simulation of protein crystal is essentially an ensemble simulation involving multiple protein molecules in a crystal unit cell (or a block of unit cells). To ensure that average protein coordinates remain correct during the simulation, we introduced crystallography-based restraints into the MD protocol. Because these restraints are aimed at the ensemble-average structure, they have only minimal impact on conformational dynamics of the individual protein molecules. So long as the average structure remains reasonable, the proteins move in a native-like fashion as dictated by the original force field. To validate this approach, we have used the data from solid-state NMR spectroscopy, which is the orthogonal experimental technique uniquely sensitive to protein local dynamics. The new method has been tested on the well-established model protein, ubiquitin. The ensemble-restrained MD simulations produced lower crystallographic R factors than conventional simulations; they also led to more accurate predictions for crystallographic temperature factors, solid-state chemical shifts, and backbone order parameters. The predictions for 15N R1 relaxation rates are at least as accurate as those obtained from conventional simulations. Taken together, these results suggest that the presented trajectories may be among the most realistic protein MD simulations ever reported. In this context, the ensemble restraints based on high-resolution crystallographic data can be viewed as protein-specific empirical corrections to the standard force fields. PMID:24452989