Adaptive imaging through far-field turbulence

NASA Astrophysics Data System (ADS)

Troxel, Steven E.; Welsh, Byron M.; Roggemann, Michael C.

1993-11-01

This paper presents a new method for calculating the field angle dependent average OTF of an adaptive optic system and compares this method to calculations based on geometric optics. Geometric optics calculations are shown to be inaccurate due to the diffraction effects created by far-field turbulence and the approximations made in the atmospheric parameters. Our analysis includes diffraction effects and properly accounts for the effect of the atmospheric turbulence scale sizes. We show that for any atmospheric C(superscript 2)(subscript n) profile, the actual OTF is always better than the OTF calculated using geometric optics. The magnitude of the difference between the calculation methods is shown to be dependent on the amount of far- field turbulence and the values of the outer scale dimension.

Evaluating the effect of human activity patterns on air pollution exposure using an integrated field-based and agent-based modelling framework

NASA Astrophysics Data System (ADS)

Schmitz, Oliver; Beelen, Rob M. J.; de Bakker, Merijn P.; Karssenberg, Derek

2015-04-01

Constructing spatio-temporal numerical models to support risk assessment, such as assessing the exposure of humans to air pollution, often requires the integration of field-based and agent-based modelling approaches. Continuous environmental variables such as air pollution are best represented using the field-based approach which considers phenomena as continuous fields having attribute values at all locations. When calculating human exposure to such pollutants it is, however, preferable to consider the population as a set of individuals each with a particular activity pattern. This would allow to account for the spatio-temporal variation in a pollutant along the space-time paths travelled by individuals, determined, for example, by home and work locations, road network, and travel times. Modelling this activity pattern requires an agent-based or individual based modelling approach. In general, field- and agent-based models are constructed with the help of separate software tools, while both approaches should play together in an interacting way and preferably should be combined into one modelling framework, which would allow for efficient and effective implementation of models by domain specialists. To overcome this lack in integrated modelling frameworks, we aim at the development of concepts and software for an integrated field-based and agent-based modelling framework. Concepts merging field- and agent-based modelling were implemented by extending PCRaster (http://www.pcraster.eu), a field-based modelling library implemented in C++, with components for 1) representation of discrete, mobile, agents, 2) spatial networks and algorithms by integrating the NetworkX library (http://networkx.github.io), allowing therefore to calculate e.g. shortest routes or total transport costs between locations, and 3) functions for field-network interactions, allowing to assign field-based attribute values to networks (i.e. as edge weights), such as aggregated or averaged concentration values. We demonstrate the approach by using six land use regression (LUR) models developed in the ESCAPE (European Study of Cohorts for Air Pollution Effects) project. These models calculate several air pollutants (e.g. NO2, NOx, PM2.5) for the entire Netherlands at a high (5 m) resolution. Using these air pollution maps, we compare exposure of individuals calculated at their x, y location of their home, their work place, and aggregated over the close surroundings of these locations. In addition, total exposure is accumulated over daily activity patterns, summing exposure at home, at the work place, and while travelling between home and workplace, by routing individuals over the Dutch road network, using the shortest route. Finally, we illustrate how routes can be calculated with the minimum total exposure (instead of shortest distance).

Model-based coefficient method for calculation of N leaching from agricultural fields applied to small catchments and the effects of leaching reducing measures

NASA Astrophysics Data System (ADS)

Kyllmar, K.; Mårtensson, K.; Johnsson, H.

2005-03-01

A method to calculate N leaching from arable fields using model-calculated N leaching coefficients (NLCs) was developed. Using the process-based modelling system SOILNDB, leaching of N was simulated for four leaching regions in southern Sweden with 20-year climate series and a large number of randomised crop sequences based on regional agricultural statistics. To obtain N leaching coefficients, mean values of annual N leaching were calculated for each combination of main crop, following crop and fertilisation regime for each leaching region and soil type. The field-NLC method developed could be useful for following up water quality goals in e.g. small monitoring catchments, since it allows normal leaching from actual crop rotations and fertilisation to be determined regardless of the weather. The method was tested using field data from nine small intensively monitored agricultural catchments. The agreement between calculated field N leaching and measured N transport in catchment stream outlets, 19-47 and 8-38 kg ha -1 yr -1, respectively, was satisfactory in most catchments when contributions from land uses other than arable land and uncertainties in groundwater flows were considered. The possibility of calculating effects of crop combinations (crop and following crop) is of considerable value since changes in crop rotation constitute a large potential for reducing N leaching. When the effect of a number of potential measures to reduce N leaching (i.e. applying manure in spring instead of autumn; postponing ploughing-in of ley and green fallow in autumn; undersowing a catch crop in cereals and oilseeds; and increasing the area of catch crops by substituting winter cereals and winter oilseeds with corresponding spring crops) was calculated for the arable fields in the catchments using field-NLCs, N leaching was reduced by between 34 and 54% for the separate catchments when the best possible effect on the entire potential area was assumed.

Fowler Nordheim theory of carbon nanotube based field emitters

NASA Astrophysics Data System (ADS)

Parveen, Shama; Kumar, Avshish; Husain, Samina; Husain, Mushahid

2017-01-01

Field emission (FE) phenomena are generally explained in the frame-work of Fowler Nordheim (FN) theory which was given for flat metal surfaces. In this work, an effort has been made to present the field emission mechanism in carbon nanotubes (CNTs) which have tip type geometry at nanoscale. High aspect ratio of CNTs leads to large field enhancement factor and lower operating voltages because the electric field strength in the vicinity of the nanotubes tip can be enhanced by thousand times. The work function of nanostructure by using FN plot has been calculated with reverse engineering. With the help of modified FN equation, an important formula for effective emitting area (active area for emission of electrons) has been derived and employed to calculate the active emitting area for CNT field emitters. Therefore, it is of great interest to present a state of art study on the complete solution of FN equation for CNTs based field emitter displays. This manuscript will also provide a better understanding of calculation of different FE parameters of CNTs field emitters using FN equation.

Electromagnetic field radiation model for lightning strokes to tall structures

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

Motoyama, H.; Janischewskyj, W.; Hussein, A.M.

1996-07-01

This paper describes observation and analysis of electromagnetic field radiation from lightning strokes to tall structures. Electromagnetic field waveforms and current waveforms of lightning strokes to the CN Tower have been simultaneously measured since 1991. A new calculation model of electromagnetic field radiation is proposed. The proposed model consists of the lightning current propagation and distribution model and the electromagnetic field radiation model. Electromagnetic fields calculated by the proposed model, based on the observed lightning current at the CN Tower, agree well with the observed fields at 2km north of the tower.

Neutron Reference Benchmark Field Specification: ACRR Free-Field Environment (ACRR-FF-CC-32-CL).

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

Vega, Richard Manuel; Parma, Edward J.; Griffin, Patrick J.

2015-07-01

This report was put together to support the International Atomic Energy Agency (IAEA) REAL- 2016 activity to validate the dosimetry community’s ability to use a consistent set of activation data and to derive consistent spectral characterizations. The report captures details of integral measurements taken in the Annular Core Research Reactor (ACRR) central cavity free-field reference neutron benchmark field. The field is described and an “a priori” calculated neutron spectrum is reported, based on MCNP6 calculations, and a subject matter expert (SME) based covariance matrix is given for this “a priori” spectrum. The results of 31 integral dosimetry measurements in themore » neutron field are reported.« less

The Fowler-Nordheim behavior and mechanism of photo-sensitive field from SnS{sub 2} nanosheets

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

Suryawanshi, Sachin R.; Chaudhari, Nilima S.; Warule, Sambhaji S.

2015-06-24

Here in, we report photo-sensitive field emission measurements of SnS{sub 2} nanosheets at base pressure of ∼1×10{sup −8} mbar are reported. The nonlinear Fowler-Nordheim (F-N) plot is elucidate according to a (F-N) model of calculation based on shift in a saturation of conduction band current density after light illumination and prevalence of valence band current density at high electric field values. The model of calculation suggests that the slope variation before and after visible light illumination of the F-N plot, in the high-field and low-field regions, does not depend on the magnitude of saturation but also depend on charge carriermore » (electron) concentration get increased in conduction band. The F-N model of calculation is important for the fundamental understanding of the photo-sensitive field emission mechanism of semiconducting SnS{sub 2}. The replicate F-N plots exhibit similar features to those observed experimentally. The model calculation suggests that the nonlinearity of the F-N plot is a characteristic of the photo-enhanced energy band structure of the photo-sensitive semiconductor material.« less

Transcranial Magnetic Stimulation: An Automated Procedure to Obtain Coil-specific Models for Field Calculations.

PubMed

Madsen, Kristoffer H; Ewald, Lars; Siebner, Hartwig R; Thielscher, Axel

2015-01-01

Field calculations for transcranial magnetic stimulation (TMS) are increasingly implemented online in neuronavigation systems and in more realistic offline approaches based on finite-element methods. They are often based on simplified and/or non-validated models of the magnetic vector potential of the TMS coils. To develop an approach to reconstruct the magnetic vector potential based on automated measurements. We implemented a setup that simultaneously measures the three components of the magnetic field with high spatial resolution. This is complemented by a novel approach to determine the magnetic vector potential via volume integration of the measured field. The integration approach reproduces the vector potential with very good accuracy. The vector potential distribution of a standard figure-of-eight shaped coil determined with our setup corresponds well with that calculated using a model reconstructed from x-ray images. The setup can supply validated models for existing and newly appearing TMS coils. Copyright © 2015 Elsevier Inc. All rights reserved.

The harmonic force field of benzene. A local density functional study

NASA Astrophysics Data System (ADS)

Bérces, Attila; Ziegler, Tom

1993-03-01

The harmonic force field of benzene has been calculated by a method based on local density functional theory (LDF). The calculations were carried out employing a triple zeta basis set with triple polarization on hydrogen and double polarization on carbon. The LDF force field was compared to the empirical field due to Ozkabak, Goodman, and Thakur [A. G. Ozkabak, L. Goodman, and S. N. Thakur, J. Phys. Chem. 95, 9044 (1991)], which has served as a benchmark for theoretical calculations as well as the theoretical field based on scaled Hartree-Fock ab initio calculation due to Pulay, Fogarasi, and Boggs [P. Pulay, G. Fogarasi, and J. E. Boggs, J. Chem. Phys. 74, 3999 (1981)]. The calculated LDF force field is in excellent qualitative and very good quantitative agreement with the theoretical field proposed by Pulay, Fogarasi, and Boggs as well as the empirical field due to Ozkabak, Goodman, and Thakur. The LDF field is closest to the values of Pulay and co-workers in those cases where the force constants due to Pulay, Fogarasi, and Boggs and to Ozkabak, Goodman, and Thakur differ in sign or magnitude. The accuracy of the LDF force field was investigated by evaluating a number of eigenvalue and eigenfunction dependent quantities from the the LDF force constants. The quantities under investigation include vibrational frequencies of seven isotopomers, isotopic shifts, as well as absorption intensities. The calculations were performed at both theoretical optimized and approximate equilibrium reference geometries. The predicted frequencies are usually within 1%-2% compared to the empirical harmonic frequencies. The least accurate frequency deviates by 5% from the experimental value. The average deviations from the empirical harmonic frequencies of C6H6 and C6D6 are 16.7 cm-1 (1.5%) and 15.2 cm-1 (1.7%), respectively, not including CH stretching frequencies, in the case where a theoretical reference geometry was used. The accuracy of the out-of-plane force field is especially remarkable; the average deviations for the C6H6 and C6D6 frequencies, based on the LDF force field, are 9.4 cm-1 (1.2%) and 7.3 cm-1 (1.2%), respectively. The absorption intensities were not predicted as accurately as it was expected based on the size of the basis set applied. An analysis is provided to ensure that the force constants are not significantly affected by numerical errors due to the numerical integration scheme employed.

Unconventional field induced phases in a quantum magnet formed by free radical tetramers

NASA Astrophysics Data System (ADS)

Saúl, Andrés; Gauthier, Nicolas; Askari, Reza Moosavi; Côté, Michel; Maris, Thierry; Reber, Christian; Lannes, Anthony; Luneau, Dominique; Nicklas, Michael; Law, Joseph M.; Green, Elizabeth Lauren; Wosnitza, Jochen; Bianchi, Andrea Daniele; Feiguin, Adrian

2018-02-01

We report experimental and theoretical studies on the magnetic and thermodynamic properties of NIT-2Py, a free radical based organic magnet. From magnetization and specific-heat measurements we establish the temperature versus magnetic field phase diagram which includes two Bose-Einstein condensates (BEC) and an infrequent half-magnetization plateau. Calculations based on density functional theory demonstrate that magnetically this system can be mapped to a quasi-two-dimensional structure of weakly coupled tetramers. Density matrix renormalization group calculations show the unusual characteristics of the BECs where the spins forming the low-field condensate are different than those participating in the high-field one.

Pressure calculation in hybrid particle-field simulations

NASA Astrophysics Data System (ADS)

Milano, Giuseppe; Kawakatsu, Toshihiro

2010-12-01

In the framework of a recently developed scheme for a hybrid particle-field simulation techniques where self-consistent field (SCF) theory and particle models (molecular dynamics) are combined [J. Chem. Phys. 130, 214106 (2009)], we developed a general formulation for the calculation of instantaneous pressure and stress tensor. The expressions have been derived from statistical mechanical definition of the pressure starting from the expression for the free energy functional in the SCF theory. An implementation of the derived formulation suitable for hybrid particle-field molecular dynamics-self-consistent field simulations is described. A series of test simulations on model systems are reported comparing the calculated pressure with those obtained from standard molecular dynamics simulations based on pair potentials.

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

On the stress calculation within phase-field approaches: a model for finite deformations

NASA Astrophysics Data System (ADS)

Schneider, Daniel; Schwab, Felix; Schoof, Ephraim; Reiter, Andreas; Herrmann, Christoph; Selzer, Michael; Böhlke, Thomas; Nestler, Britta

2017-08-01

Numerical simulations based on phase-field methods are indispensable in order to investigate interesting and important phenomena in the evolution of microstructures. Microscopic phase transitions are highly affected by mechanical driving forces and therefore the accurate calculation of the stresses in the transition region is essential. We present a method for stress calculations within the phase-field framework, which satisfies the mechanical jump conditions corresponding to sharp interfaces, although the sharp interface is represented as a volumetric region using the phase-field approach. This model is formulated for finite deformations, is independent of constitutive laws, and allows using any type of phase inherent inelastic strains.

Predicting relationship between magnetostriction and applied field of magnetostrictive composites

NASA Astrophysics Data System (ADS)

Guan, Xinchun; Dong, Xufeng; Ou, Jinping

2008-03-01

Consideration of demagnetization effect, the model used to calculate the magnetostriction of single particle under the applied field is firstly built up. Then treating the magnetostriction particulate as an eigenstrain, based on Eshelby equivalent inclusion and Mori-Tanaka method, the approach to calculate average magnetostriction of the composites under any applied field as well as saturation is studied. Results calculated by the approach indicate that saturation magnetostriction of magnetostrictive composites increases with increasing of particle aspect, particle volume fraction and decreasing of Young' modulus of matrix, and the influence of applied field on magnetostriction of the composites becomes more significant with larger particle volume fraction or particle aspect.

Commissioning and Validation of the First Monte Carlo Based Dose Calculation Algorithm Commercial Treatment Planning System in Mexico

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

Larraga-Gutierrez, J. M.; Garcia-Garduno, O. A.; Hernandez-Bojorquez, M.

2010-12-07

This work presents the beam data commissioning and dose calculation validation of the first Monte Carlo (MC) based treatment planning system (TPS) installed in Mexico. According to the manufacturer specifications, the beam data commissioning needed for this model includes: several in-air and water profiles, depth dose curves, head-scatter factors and output factors (6x6, 12x12, 18x18, 24x24, 42x42, 60x60, 80x80 and 100x100 mm{sup 2}). Radiographic and radiochromic films, diode and ionization chambers were used for data acquisition. MC dose calculations in a water phantom were used to validate the MC simulations using comparisons with measured data. Gamma index criteria 2%/2 mmmore » were used to evaluate the accuracy of MC calculations. MC calculated data show an excellent agreement for field sizes from 18x18 to 100x100 mm{sup 2}. Gamma analysis shows that in average, 95% and 100% of the data passes the gamma index criteria for these fields, respectively. For smaller fields (12x12 and 6x6 mm{sup 2}) only 92% of the data meet the criteria. Total scatter factors show a good agreement (<2.6%) between MC calculated and measured data, except for the smaller fields (12x12 and 6x6 mm{sup 2}) that show a error of 4.7%. MC dose calculations are accurate and precise for clinical treatment planning up to a field size of 18x18 mm{sup 2}. Special care must be taken for smaller fields.« less

Calculation of the Neoclassical Radial Electric Field using a Gyrokinetic δ f Code

NASA Astrophysics Data System (ADS)

Lewandowski, J. L. V.; Boozer, A.; Williams, J.; Lin, Z.; Zarnstorff, M.

2000-10-01

The calculation of the radial electric field in stellarator devices is an important issue in neoclassical transport. The radial electric field, which is also related to the formation of transport barriers, can affect the anomalous transport. In stellarator configurations which depart only weakly from axi-symmetry, a direct Monte Carlo calculations of the radial electric is difficult due to the large statistical fluctuations. We present a novel method based on the evaluation of the perpendicular ( p_⊥ ) and parallel ( p_|| ) pressures. The variation of widehatp ≡ ( p_|| + p_⊥ ) /2 on the magnetic surface provides a low-noise calculation of the radial electric field. The low-noise method has been implemented in a three-dimensional gyro-kinetic particle code [1]. The calculation of the radial electric field for the National Compact Stellarator Experiment [2] will be presented. [ 1 ] Z. Lin, T. S. Hahm, W. W. Lee, W. M. Tang, and R. White Science 281, 1835 (1998). [ 2 ] A. Reiman et al, invited talk (this conference).

SU-F-T-367: Using PRIMO, a PENELOPE-Based Software, to Improve the Small Field Dosimetry of Linear Accelerators

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

Benmakhlouf, H; Andreo, P; Brualla, L

2016-06-15

Purpose: To calculate output correction factors for Varian Clinac 2100iX beams for seven small field detectors and use the values to determine the small field output factors for the linacs at Karolinska university hospital. Methods: Phase space files (psf) for square fields between 0.25cm and 10cm were calculated using the PENELOPE-based PRIMO software. The linac MC-model was tuned by comparing PRIMO-estimated and experimentally determined depth doses and lateral dose-profiles for 40cmx40cm fields. The calculated psf were used as radiation sources to calculate the correction factors of IBA and PTW detectors with the code penEasy/PENELOPE. Results: The optimal tuning parameters ofmore » the MClinac model in PRIMO were 5.4 MeV incident electron energy and zero energy spread, focal spot size and beam divergence. Correction factors obtained for the liquid ion chamber (PTW-T31018) are within 1% down to 0.5 cm fields. For unshielded diodes (IBA-EFD, IBA-SFD, PTW-T60017 and PTW-T60018) the corrections are up to 2% at intermediate fields (>1cm side), becoming down to −11% for fields smaller than 1cm. The shielded diode (IBA-PFD and PTW-T60016) corrections vary with field size from 0 to −4%. Volume averaging effects are found for most detectors in the presence of 0.25cm fields. Conclusion: Good agreement was found between correction factors based on PRIMO-generated psf and those from other publications. The calculated factors will be implemented in output factor measurements (using several detectors) in the clinic. PRIMO is a userfriendly general code capable of generating small field psf and can be used without having to code own linac geometries. It can therefore be used to improve the clinical dosimetry, especially in the commissioning of linear accelerators. Important dosimetry data, such as dose-profiles and output factors can be determined more accurately for a specific machine, geometry and setup by using PRIMO and having a MC-model of the detector used.« less

Force Field for Water Based on Neural Network.

PubMed

Wang, Hao; Yang, Weitao

2018-05-18

We developed a novel neural network based force field for water based on training with high level ab initio theory. The force field was built based on electrostatically embedded many-body expansion method truncated at binary interactions. Many-body expansion method is a common strategy to partition the total Hamiltonian of large systems into a hierarchy of few-body terms. Neural networks were trained to represent electrostatically embedded one-body and two-body interactions, which require as input only one and two water molecule calculations at the level of ab initio electronic structure method CCSD/aug-cc-pVDZ embedded in the molecular mechanics water environment, making it efficient as a general force field construction approach. Structural and dynamic properties of liquid water calculated with our force field show good agreement with experimental results. We constructed two sets of neural network based force fields: non-polarizable and polarizable force fields. Simulation results show that the non-polarizable force field using fixed TIP3P charges has already behaved well, since polarization effects and many-body effects are implicitly included due to the electrostatic embedding scheme. Our results demonstrate that the electrostatically embedded many-body expansion combined with neural network provides a promising and systematic way to build the next generation force fields at high accuracy and low computational costs, especially for large systems.

Electromagnetic deep-probing (100-1000 kms) of the Earth's interior from artificial satellites: Constraints on the regional emplacement of crustal resources

NASA Technical Reports Server (NTRS)

Hermance, J. F. (Principal Investigator)

1981-01-01

A spherical harmonic analysis program is being tested which takes magnetic data in universal time from a set of arbitrarily space observatories and calculates a value for the instantaneous magnetic field at any point on the globe. The calculation is done as a least mean-squares value fit to a set of spherical harmonics up to any desired order. The program accepts as a set of input the orbit position of a satellite coordinates it with ground-based magnetic data for a given time. The output is a predicted time series for the magnetic field on the Earth's surface at the (r, theta) position directly under the hypothetically orbiting satellite for the duration of the time period of the input data set. By tracking the surface magnetic field beneath the satellite, narrow-band averages crosspowers between the spatially coordinated satellite and the ground-based data sets are computed. These crosspowers are used to calculate field transfer coefficients with minimum noise distortion. The application of this technique to calculating the vector response function W is discussed.

Reduction of Averaging Time for Evaluation of Human Exposure to Radiofrequency Electromagnetic Fields from Cellular Base Stations

NASA Astrophysics Data System (ADS)

Kim, Byung Chan; Park, Seong-Ook

In order to determine exposure compliance with the electromagnetic fields from a base station's antenna in the far-field region, we should calculate the spatially averaged field value in a defined space. This value is calculated based on the measured value obtained at several points within the restricted space. According to the ICNIRP guidelines, at each point in the space, the reference levels are averaged over any 6min (from 100kHz to 10GHz) for the general public. Therefore, the more points we use, the longer the measurement time becomes. For practical application, it is very advantageous to spend less time for measurement. In this paper, we analyzed the difference of average values between 6min and lesser periods and compared it with the standard uncertainty for measurement drift. Based on the standard deviation from the 6min averaging value, the proposed minimum averaging time is 1min.

Pressure algorithm for elliptic flow calculations with the PDF method

NASA Technical Reports Server (NTRS)

Anand, M. S.; Pope, S. B.; Mongia, H. C.

1991-01-01

An algorithm to determine the mean pressure field for elliptic flow calculations with the probability density function (PDF) method is developed and applied. The PDF method is a most promising approach for the computation of turbulent reacting flows. Previous computations of elliptic flows with the method were in conjunction with conventional finite volume based calculations that provided the mean pressure field. The algorithm developed and described here permits the mean pressure field to be determined within the PDF calculations. The PDF method incorporating the pressure algorithm is applied to the flow past a backward-facing step. The results are in good agreement with data for the reattachment length, mean velocities, and turbulence quantities including triple correlations.

Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory

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

Wang, Hao; Yang, Weitao, E-mail: weitao.yang@duke.edu; Department of Physics, Duke University, Durham, North Carolina 27708

We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials (ESPs) obtained from quantum mechanical (QM) calculations within the linear response theory. This parallels the conventional approach of fitting atomic charges based on electrostatic potentials from the electron density. Our ESP fitting is combined with the induced dipole model under the perturbation of uniform external electric fields of all orientations. QM calculations for the linear response to the external electric fields are used as input, fully consistent with the induced dipole model, which itself is a linear response model. The orientation of the uniformmore » external electric fields is integrated in all directions. The integration of orientation and QM linear response calculations together makes the fitting results independent of the orientations and magnitudes of the uniform external electric fields applied. Another advantage of our method is that QM calculation is only needed once, in contrast to the conventional approach, where many QM calculations are needed for many different applied electric fields. The molecular polarizabilities obtained from our method show comparable accuracy with those from fitting directly to the experimental or theoretical molecular polarizabilities. Since ESP is directly fitted, atomic polarizabilities obtained from our method are expected to reproduce the electrostatic interactions better. Our method was used to calculate both transferable atomic polarizabilities for polarizable molecular mechanics’ force fields and nontransferable molecule-specific atomic polarizabilities.« less

Dual-band plasmonic resonator based on Jerusalem cross-shaped nanoapertures

NASA Astrophysics Data System (ADS)

Cetin, Arif E.; Kaya, Sabri; Mertiri, Alket; Aslan, Ekin; Erramilli, Shyamsunder; Altug, Hatice; Turkmen, Mustafa

2015-06-01

In this paper, we both experimentally and numerically introduce a dual-resonant metamaterial based on subwavelength Jerusalem cross-shaped apertures. We numerically investigate the physical origin of the dual-resonant behavior, originating from the constituting aperture elements, through finite difference time domain calculations. Our numerical calculations show that at the dual-resonances, the aperture system supports large and easily accessible local electromagnetic fields. In order to experimentally realize the aperture system, we utilize a high-precision and lift-off free fabrication method based on electron-beam lithography. We also introduce a fine-tuning mechanism for controlling the dual-resonant spectral response through geometrical device parameters. Finally, we show the aperture system's highly advantageous far- and near-field characteristics through numerical calculations on refractive index sensitivity. The quantitative analyses on the availability of the local fields supported by the aperture system are employed to explain the grounds behind the sensitivity of each spectral feature within the dual-resonant behavior. Possessing dual-resonances with large and accessible electromagnetic fields, Jerusalem cross-shaped apertures can be highly advantageous for wide range of applications demanding multiple spectral features with strong nearfield characteristics.

The approximation of anomalous magnetic field by array of magnetized rods

NASA Astrophysics Data System (ADS)

Denis, Byzov; Lev, Muravyev; Natalia, Fedorova

2017-07-01

The method for calculation the vertical component of an anomalous magnetic field from its absolute value is presented. Conversion is based on the approximation of magnetic induction module anomalies by the set of singular sources and the subsequent calculation for the vertical component of the field with the chosen distribution. The rods that are uniformly magnetized along their axis were used as a set of singular sources. Applicability analysis of different methods of nonlinear optimization for solving the given task was carried out. The algorithm is implemented using the parallel computing technology on the NVidia GPU. The approximation and calculation of vertical component is demonstrated for regional magnetic field of North Eurasia territories.

Quantum mechanical calculation of electric fields and vibrational Stark shifts at active site of human aldose reductase

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

Wang, Xianwei; State Key Laboratory of Precision Spectroscopy, Institute of Theoretical and Computational Science, East China Normal University, Shanghai 200062; Zhang, John Z. H.

2015-11-14

Recent advance in biophysics has made it possible to directly measure site-specific electric field at internal sites of proteins using molecular probes with C = O or C≡N groups in the context of vibrational Stark effect. These measurements directly probe changes of electric field at specific protein sites due to, e.g., mutation and are very useful in protein design. Computational simulation of the Stark effect based on force fields such as AMBER and OPLS, while providing good insight, shows large errors in comparison to experimental measurement due to inherent difficulties associated with point charge based representation of force fields. Inmore » this study, quantum mechanical calculation of protein’s internal electrostatic properties and vibrational Stark shifts was carried out by using electrostatically embedded generalized molecular fractionation with conjugate caps method. Quantum calculated change of mutation-induced electric field and vibrational Stark shift is reported at the internal probing site of enzyme human aldose reductase. The quantum result is in much better agreement with experimental data than those predicted by force fields, underscoring the deficiency of traditional point charge models describing intra-protein electrostatic properties.« less

A new leakage measurement method for damaged seal material

NASA Astrophysics Data System (ADS)

Wang, Shen; Yao, Xue Feng; Yang, Heng; Yuan, Li; Dong, Yi Feng

2018-07-01

In this paper, a new leakage measurement method based on the temperature field and temperature gradient field is proposed for detecting the leakage location and measuring the leakage rate in damaged seal material. First, a heat transfer leakage model is established, which can calculate the leakage rate based on the temperature gradient field near the damaged zone. Second, a finite element model of an infinite plate with a damaged zone is built to calculate the leakage rate, which fits the simulated leakage rate well. Finally, specimens in a tubular rubber seal with different damage shapes are used to conduct the leakage experiment, validating the correctness of this new measurement principle for the leakage rate and the leakage position. The results indicate the feasibility of the leakage measurement method for damaged seal material based on the temperature gradient field from infrared thermography.

A comparison of coronal X-ray structures of active regions with magnetic fields computed from photospheric observations

NASA Technical Reports Server (NTRS)

Poletto, G.; Vaiana, G. S.; Zombeck, M. V.; Krieger, A. S.; Timothy, A. F.

1975-01-01

The appearances of several X-ray active regions observed on March 7, 1970 and June 15, 1973 are compared with the corresponding coronal magnetic-field topology. Coronal fields have been computed from measurements of the longitudinal component of the underlying magnetic fields, based on the current-free hypothesis. An overall correspondence between X-ray structures and calculated field lines is established, and the magnetic counterparts of different X-ray features are also examined. A correspondence between enhanced X-ray emission and the location of compact closed field lines is suggested. Representative magnetic-field values calculated under the assumption of current-free fields are given for heights up to 200 sec.

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations.

PubMed

Duan, Yong; Wu, Chun; Chowdhury, Shibasish; Lee, Mathew C; Xiong, Guoming; Zhang, Wei; Yang, Rong; Cieplak, Piotr; Luo, Ray; Lee, Taisung; Caldwell, James; Wang, Junmei; Kollman, Peter

2003-12-01

Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the development of a third-generation point-charge all-atom force field for proteins. Following the earlier approach of Cornell et al., the charge set was obtained by fitting to the electrostatic potentials of dipeptides calculated using B3LYP/cc-pVTZ//HF/6-31G** quantum mechanical methods. The main-chain torsion parameters were obtained by fitting to the energy profiles of Ace-Ala-Nme and Ace-Gly-Nme di-peptides calculated using MP2/cc-pVTZ//HF/6-31G** quantum mechanical methods. All other parameters were taken from the existing AMBER data base. The major departure from previous force fields is that all quantum mechanical calculations were done in the condensed phase with continuum solvent models and an effective dielectric constant of epsilon = 4. We anticipate that this force field parameter set will address certain critical short comings of previous force fields in condensed-phase simulations of proteins. Initial tests on peptides demonstrated a high-degree of similarity between the calculated and the statistically measured Ramanchandran maps for both Ace-Gly-Nme and Ace-Ala-Nme di-peptides. Some highlights of our results include (1) well-preserved balance between the extended and helical region distributions, and (2) favorable type-II poly-proline helical region in agreement with recent experiments. Backward compatibility between the new and Cornell et al. charge sets, as judged by overall agreement between dipole moments, allows a smooth transition to the new force field in the area of ligand-binding calculations. Test simulations on a large set of proteins are also discussed. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1999-2012, 2003

Calculations of lightning return stroke electric and magnetic fields above ground

NASA Technical Reports Server (NTRS)

Master, M. J.; Uman, M. A.; Ling, Y. T.; Standler, R. B.

1981-01-01

Lin et al., (1980) presented a lightning return stroke model with which return stroke electric and magnetic fields measured at ground level could be reproduced. This model and a modified version of it, in which the initial current peak decays with height above ground, are used to compute waveforms for altitudes from 0-10 km and at ranges of 20 m to 10 km. Both the original and modified models gave accurate predictions of measured ground-based fields. The use of the calculated fields in calibrating airborne field measurements from simultaneous ground and airborne data is discussed.

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

Klüter, Sebastian, E-mail: sebastian.klueter@med.uni-heidelberg.de; Schubert, Kai; Lissner, Steffen

Purpose: The dosimetric verification of treatment plans in helical tomotherapy usually is carried out via verification measurements. In this study, a method for independent dose calculation of tomotherapy treatment plans is presented, that uses a conventional treatment planning system with a pencil kernel dose calculation algorithm for generation of verification dose distributions based on patient CT data. Methods: A pencil beam algorithm that directly uses measured beam data was configured for dose calculation for a tomotherapy machine. Tomotherapy treatment plans were converted into a format readable by an in-house treatment planning system by assigning each projection to one static treatmentmore » field and shifting the calculation isocenter for each field in order to account for the couch movement. The modulation of the fluence for each projection is read out of the delivery sinogram, and with the kernel-based dose calculation, this information can directly be used for dose calculation without the need for decomposition of the sinogram. The sinogram values are only corrected for leaf output and leaf latency. Using the converted treatment plans, dose was recalculated with the independent treatment planning system. Multiple treatment plans ranging from simple static fields to real patient treatment plans were calculated using the new approach and either compared to actual measurements or the 3D dose distribution calculated by the tomotherapy treatment planning system. In addition, dose–volume histograms were calculated for the patient plans. Results: Except for minor deviations at the maximum field size, the pencil beam dose calculation for static beams agreed with measurements in a water tank within 2%/2 mm. A mean deviation to point dose measurements in the cheese phantom of 0.89% ± 0.81% was found for unmodulated helical plans. A mean voxel-based deviation of −0.67% ± 1.11% for all voxels in the respective high dose region (dose values >80%), and a mean local voxel-based deviation of −2.41% ± 0.75% for all voxels with dose values >20% were found for 11 modulated plans in the cheese phantom. Averaged over nine patient plans, the deviations amounted to −0.14% ± 1.97% (voxels >80%) and −0.95% ± 2.27% (>20%, local deviations). For a lung case, mean voxel-based deviations of more than 4% were found, while for all other patient plans, all mean voxel-based deviations were within ±2.4%. Conclusions: The presented method is suitable for independent dose calculation for helical tomotherapy within the known limitations of the pencil beam algorithm. It can serve as verification of the primary dose calculation and thereby reduce the need for time-consuming measurements. By using the patient anatomy and generating full 3D dose data, and combined with measurements of additional machine parameters, it can substantially contribute to overall patient safety.« less

SU-E-T-381: Evaluation of Calculated Dose Accuracy for Organs-At-Risk Located at Out-Of-Field in a Commercial Treatment Planning System for High Energy Photon Beams Produced From TrueBeam Accelerators

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

Wang, L; Ding, G

Purpose: Dose calculation accuracy for the out-of-field dose is important for predicting the dose to the organs-at-risk when they are located outside primary beams. The investigations on evaluating the calculation accuracy of treatment planning systems (TPS) on out-of-field dose in existing publications have focused on low energy (6MV) photon. This study evaluates out-of-field dose calculation accuracy of AAA algorithm for 15MV high energy photon beams. Methods: We used the EGSnrc Monte Carlo (MC) codes to evaluate the AAA algorithm in Varian Eclipse TPS (v.11). The incident beams start with validated Varian phase-space sources for a TrueBeam linac equipped with Millenniummore » 120 MLC. Dose comparisons between using AAA and MC for CT based realistic patient treatment plans using VMAT techniques for prostate and lung were performed and uncertainties of organ dose predicted by AAA at out-of-field location were evaluated. Results: The results show that AAA calculations under-estimate doses at the dose level of 1% (or less) of prescribed dose for CT based patient treatment plans using VMAT techniques. In regions where dose is only 1% of prescribed dose, although AAA under-estimates the out-of-field dose by 30% relative to the local dose, it is only about 0.3% of prescribed dose. For example, the uncertainties of calculated organ dose to liver or kidney that is located out-of-field is <0.3% of prescribed dose. Conclusion: For 15MV high energy photon beams, very good agreements (<1%) in calculating dose distributions were obtained between AAA and MC. The uncertainty of out-of-field dose calculations predicted by the AAA algorithm for realistic patient VMAT plans is <0.3% of prescribed dose in regions where the dose relative to the prescribed dose is <1%, although the uncertainties can be much larger relative to local doses. For organs-at-risk located at out-of-field, the error of dose predicted by Eclipse using AAA is negligible. This work was conducted in part using the resources of Varian research grant VUMC40590-R.« less

Calculation of conductivities and currents in the ionosphere

NASA Technical Reports Server (NTRS)

Kirchhoff, V. W. J. H.; Carpenter, L. A.

1975-01-01

Formulas and procedures to calculate ionospheric conductivities are summarized. Ionospheric currents are calculated using a semidiurnal E-region neutral wind model and electric fields from measurements at Millstone Hill. The results agree well with ground based magnetogram records for magnetic quiet days.

Exposure of farm workers to electromagnetic radiation from cellular network radio base stations situated on rural agricultural land.

PubMed

Pascuzzi, Simone; Santoro, Francesco

2015-01-01

The electromagnetic field (EMF) levels generated by mobile telephone radio base stations (RBS) situated on rural-agricultural lands were assessed in order to evaluate the exposure of farm workers in the surrounding area. The expected EMF at various distances from a mobile telephone RBS was calculated using an ad hoc numerical forecast model. Subsequently, the electric fields around some RBS on agricultural lands were measured, in order to obtain a good approximation of the effective conditions at the investigated sites. The viability of this study was tested according to the Italian Regulations concerning general and occupational public exposure to time-varying EMFs. The calculated E-field values were obtained with the RBS working constantly at full power, but during the in situ measurements the actual power emitted by RBS antennas was lower than the maximum level, and the E-field values actually registered were much lower than the calculated values.

Molecular dynamics simulations for mechanical properties of borophene: parameterization of valence force field model and Stillinger-Weber potential

PubMed Central

Zhou, Yu-Ping; Jiang, Jin-Wu

2017-01-01

While most existing theoretical studies on the borophene are based on first-principles calculations, the present work presents molecular dynamics simulations for the lattice dynamical and mechanical properties in borophene. The obtained mechanical quantities are in good agreement with previous first-principles calculations. The key ingredients for these molecular dynamics simulations are the two efficient empirical potentials developed in the present work for the interaction of borophene with low-energy triangular structure. The first one is the valence force field model, which is developed with the assistance of the phonon dispersion of borophene. The valence force field model is a linear potential, so it is rather efficient for the calculation of linear quantities in borophene. The second one is the Stillinger-Weber potential, whose parameters are derived based on the valence force field model. The Stillinger-Weber potential is applicable in molecular dynamics simulations of nonlinear physical or mechanical quantities in borophene. PMID:28349983

Electrostatic frequency maps for amide-I mode of β-peptide: Comparison of molecular mechanics force field and DFT calculations

NASA Astrophysics Data System (ADS)

Cai, Kaicong; Zheng, Xuan; Du, Fenfen

2017-08-01

The spectroscopy of amide-I vibrations has been widely utilized for the understanding of dynamical structure of polypeptides. For the modeling of amide-I spectra, two frequency maps were built for β-peptide analogue (N-ethylpropionamide, NEPA) in a number of solvents within different schemes (molecular mechanics force field based, GM map; DFT calculation based, GD map), respectively. The electrostatic potentials on the amide unit that originated from solvents and peptide backbone were correlated to the amide-I frequency shift from gas phase to solution phase during map parameterization. GM map is easier to construct with negligible computational cost since the frequency calculations for the samples are purely based on force field, while GD map utilizes sophisticated DFT calculations on the representative solute-solvent clusters and brings insight into the electronic structures of solvated NEPA and its chemical environments. The results show that the maps' predicted amide-I frequencies present solvation environmental sensitivities and exhibit their specific characters with respect to the map protocols, and the obtained vibrational parameters are in satisfactory agreement with experimental amide-I spectra of NEPA in solution phase. Although different theoretical schemes based maps have their advantages and disadvantages, the present maps show their potentials in interpreting the amide-I spectra for β-peptides, respectively.

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

Doma, S. B., E-mail: sbdoma@alexu.edu.eg; Shaker, M. O.; Farag, A. M.

The variational Monte Carlo method is applied to investigate the ground state and some excited states of the lithium atom and its ions up to Z = 10 in the presence of an external magnetic field regime with γ = 0–100 arb. units. The effect of increasing field strength on the ground state energy is studied and precise values for the crossover field strengths were obtained. Our calculations are based on using accurate forms of trial wave functions, which were put forward in calculating energies in the absence of magnetic field. Furthermore, the value of Y at which ground-state energymore » of the lithium atom approaches to zero was calculated. The obtained results are in good agreement with the most recent values and also with the exact values.« less

Hierarchical atom type definitions and extensible all-atom force fields.

PubMed

Jin, Zhao; Yang, Chunwei; Cao, Fenglei; Li, Feng; Jing, Zhifeng; Chen, Long; Shen, Zhe; Xin, Liang; Tong, Sijia; Sun, Huai

2016-03-15

The extensibility of force field is a key to solve the missing parameter problem commonly found in force field applications. The extensibility of conventional force fields is traditionally managed in the parameterization procedure, which becomes impractical as the coverage of the force field increases above a threshold. A hierarchical atom-type definition (HAD) scheme is proposed to make extensible atom type definitions, which ensures that the force field developed based on the definitions are extensible. To demonstrate how HAD works and to prepare a foundation for future developments, two general force fields based on AMBER and DFF functional forms are parameterized for common organic molecules. The force field parameters are derived from the same set of quantum mechanical data and experimental liquid data using an automated parameterization tool, and validated by calculating molecular and liquid properties. The hydration free energies are calculated successfully by introducing a polarization scaling factor to the dispersion term between the solvent and solute molecules. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

Acoustical contribution calculation and analysis of compressor shell based on acoustic transfer vector method

NASA Astrophysics Data System (ADS)

Chen, Xiaol; Guo, Bei; Tuo, Jinliang; Zhou, Ruixin; Lu, Yang

2017-08-01

Nowadays, people are paying more and more attention to the noise reduction of household refrigerator compressor. This paper established a sound field bounded by compressor shell and ISO3744 standard field points. The Acoustic Transfer Vector (ATV) in the sound field radiated by a refrigerator compressor shell were calculated which fits the test result preferably. Then the compressor shell surface is divided into several parts. Based on Acoustic Transfer Vector approach, the sound pressure contribution to the field points and the sound power contribution to the sound field of each part were calculated. To obtain the noise radiation in the sound field, the sound pressure cloud charts were analyzed, and the contribution curves in different frequency of each part were acquired. Meanwhile, the sound power contribution of each part in different frequency was analyzed, to ensure those parts where contributes larger sound power. Through the analysis of acoustic contribution, those parts where radiate larger noise on the compressor shell were determined. This paper provides a credible and effective approach on the structure optimal design of refrigerator compressor shell, which is meaningful in the noise and vibration reduction.

A novel prediction method about single components of analog circuits based on complex field modeling.

PubMed

Zhou, Jingyu; Tian, Shulin; Yang, Chenglin

2014-01-01

Few researches pay attention to prediction about analog circuits. The few methods lack the correlation with circuit analysis during extracting and calculating features so that FI (fault indicator) calculation often lack rationality, thus affecting prognostic performance. To solve the above problem, this paper proposes a novel prediction method about single components of analog circuits based on complex field modeling. Aiming at the feature that faults of single components hold the largest number in analog circuits, the method starts with circuit structure, analyzes transfer function of circuits, and implements complex field modeling. Then, by an established parameter scanning model related to complex field, it analyzes the relationship between parameter variation and degeneration of single components in the model in order to obtain a more reasonable FI feature set via calculation. According to the obtained FI feature set, it establishes a novel model about degeneration trend of analog circuits' single components. At last, it uses particle filter (PF) to update parameters for the model and predicts remaining useful performance (RUP) of analog circuits' single components. Since calculation about the FI feature set is more reasonable, accuracy of prediction is improved to some extent. Finally, the foregoing conclusions are verified by experiments.

Calculation of the electric field resulting from human body rotation in a magnetic field

NASA Astrophysics Data System (ADS)

Cobos Sánchez, Clemente; Glover, Paul; Power, Henry; Bowtell, Richard

2012-08-01

A number of recent studies have shown that the electric field and current density induced in the human body by movement in and around magnetic resonance imaging installations can exceed regulatory levels. Although it is possible to measure the induced electric fields at the surface of the body, it is usually more convenient to use numerical models to predict likely exposure under well-defined movement conditions. Whilst the accuracy of these models is not in doubt, this paper shows that modelling of particular rotational movements should be treated with care. In particular, we show that v  ×  B rather than -(v  ·  ∇)A should be used as the driving term in potential-based modelling of induced fields. Although for translational motion the two driving terms are equivalent, specific examples of rotational rigid-body motion are given where incorrect results are obtained when -(v  ·  ∇)A is employed. In addition, we show that it is important to take into account the space charge which can be generated by rotations and we also consider particular cases where neglecting the space charge generates erroneous results. Along with analytic calculations based on simple models, boundary-element-based numerical calculations are used to illustrate these findings.

A method for approximating acoustic-field-amplitude uncertainty caused by environmental uncertainties.

PubMed

James, Kevin R; Dowling, David R

2008-09-01

In underwater acoustics, the accuracy of computational field predictions is commonly limited by uncertainty in environmental parameters. An approximate technique for determining the probability density function (PDF) of computed field amplitude, A, from known environmental uncertainties is presented here. The technique can be applied to several, N, uncertain parameters simultaneously, requires N+1 field calculations, and can be used with any acoustic field model. The technique implicitly assumes independent input parameters and is based on finding the optimum spatial shift between field calculations completed at two different values of each uncertain parameter. This shift information is used to convert uncertain-environmental-parameter distributions into PDF(A). The technique's accuracy is good when the shifted fields match well. Its accuracy is evaluated in range-independent underwater sound channels via an L(1) error-norm defined between approximate and numerically converged results for PDF(A). In 50-m- and 100-m-deep sound channels with 0.5% uncertainty in depth (N=1) at frequencies between 100 and 800 Hz, and for ranges from 1 to 8 km, 95% of the approximate field-amplitude distributions generated L(1) values less than 0.52 using only two field calculations. Obtaining comparable accuracy from traditional methods requires of order 10 field calculations and up to 10(N) when N>1.

SU-E-T-278: Realization of Dose Verification Tool for IMRT Plan Based On DPM

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

Cai, Jinfeng; Cao, Ruifen; Dai, Yumei

Purpose: To build a Monte Carlo dose verification tool for IMRT Plan by implementing a irradiation source model into DPM code. Extend the ability of DPM to calculate any incident angles and irregular-inhomogeneous fields. Methods: With the virtual source and the energy spectrum which unfolded from the accelerator measurement data,combined with optimized intensity maps to calculate the dose distribution of the irradiation irregular-inhomogeneous field. The irradiation source model of accelerator was substituted by a grid-based surface source. The contour and the intensity distribution of the surface source were optimized by ARTS (Accurate/Advanced Radiotherapy System) optimization module based on the tumormore » configuration. The weight of the emitter was decided by the grid intensity. The direction of the emitter was decided by the combination of the virtual source and the emitter emitting position. The photon energy spectrum unfolded from the accelerator measurement data was adjusted by compensating the contaminated electron source. For verification, measured data and realistic clinical IMRT plan were compared with DPM dose calculation. Results: The regular field was verified by comparing with the measured data. It was illustrated that the differences were acceptable (<2% inside the field, 2–3mm in the penumbra). The dose calculation of irregular field by DPM simulation was also compared with that of FSPB (Finite Size Pencil Beam) and the passing rate of gamma analysis was 95.1% for peripheral lung cancer. The regular field and the irregular rotational field were all within the range of permitting error. The computing time of regular fields were less than 2h, and the test of peripheral lung cancer was 160min. Through parallel processing, the adapted DPM could complete the calculation of IMRT plan within half an hour. Conclusion: The adapted parallelized DPM code with irradiation source model is faster than classic Monte Carlo codes. Its computational accuracy and speed satisfy the clinical requirement, and it is expectable to be a Monte Carlo dose verification tool for IMRT Plan. Strategic Priority Research Program of the China Academy of Science(XDA03040000); National Natural Science Foundation of China (81101132)« less

Neutron Reference Benchmark Field Specification: ACRR 44 Inch Lead-Boron (LB44) Bucket Environment (ACRR-LB44-CC-32-CL).

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

Vega, Richard Manuel; Parma, Edward J.; Griffin, Patrick J.

2015-07-01

This report was put together to support the International Atomic Energy Agency (IAEA) REAL- 2016 activity to validate the dosimetry community’s ability to use a consistent set of activation data and to derive consistent spectral characterizations. The report captures details of integral measurements taken in the Annular Core Research Reactor (ACRR) central cavity with the 44 inch Lead-Boron (LB44) bucket, reference neutron benchmark field. The field is described and an “a priori” calculated neutron spectrum is reported, based on MCNP6 calculations, and a subject matter expert (SME) based covariance matrix is given for this “a priori” spectrum. The results ofmore » 31 integral dosimetry measurements in the neutron field are reported.« less

Neutron Reference Benchmark Field Specifications: ACRR Polyethylene-Lead-Graphite (PLG) Bucket Environment (ACRR-PLG-CC-32-CL).

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

Vega, Richard Manuel; Parm, Edward J.; Griffin, Patrick J.

2015-07-01

This report was put together to support the International Atomic Energy Agency (IAEA) REAL- 2016 activity to validate the dosimetry community’s ability to use a consistent set of activation data and to derive consistent spectral characterizations. The report captures details of integral measurements taken in the Annular Core Research Reactor (ACRR) central cavity with the Polyethylene-Lead-Graphite (PLG) bucket, reference neutron benchmark field. The field is described and an “a priori” calculated neutron spectrum is reported, based on MCNP6 calculations, and a subject matter expert (SME) based covariance matrix is given for this “a priori” spectrum. The results of 37 integralmore » dosimetry measurements in the neutron field are reported.« less

An integral equation method for calculating sound field diffracted by a rigid barrier on an impedance ground.

PubMed

Zhao, Sipei; Qiu, Xiaojun; Cheng, Jianchun

2015-09-01

This paper proposes a different method for calculating a sound field diffracted by a rigid barrier based on the integral equation method, where a virtual boundary is assumed above the rigid barrier to divide the whole space into two subspaces. Based on the Kirchhoff-Helmholtz equation, the sound field in each subspace is determined with the source inside and the boundary conditions on the surface, and then the diffracted sound field is obtained by using the continuation conditions on the virtual boundary. Simulations are carried out to verify the feasibility of the proposed method. Compared to the MacDonald method and other existing methods, the proposed method is a rigorous solution for whole space and is also much easier to understand.

Precision gravity studies at Cerro Prieto: a progress report

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

Grannell, R.B.; Kroll, R.C.; Wyman, R.M.

A third and fourth year of precision gravity data collection and reduction have now been completed at the Cerro Prieto geothermal field. In summary, 66 permanently monumented stations were occupied between December and April of 1979 to 1980 and 1980 to 1981 by a LaCoste and Romberg gravity meter (G300) at least twice, with a minimum of four replicate values obtained each time. Station 20 alternate, a stable base located on Cerro Prieto volcano, was used as the reference base for the third year and all the stations were tied to this base, using four to five hour loops. Themore » field data were reduced to observed gravity values by (1) multiplication with the appropriate calibration factor; (2) removal of calculated tidal effects; (3) calculation of average values at each station, and (4) linear removal of accumulated instrumental drift which remained after carrying out the first three reductions. Following the reduction of values and calculation of gravity differences between individual stations and the base stations, standard deviations were calculated for the averaged occupation values (two to three per station). In addition, pooled variance calculations were carried out to estimate precision for the surveys as a whole.« 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

Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic Strength.

PubMed

Zhang, Chao; Raugei, Simone; Eisenberg, Bob; Carloni, Paolo

2010-07-13

The monovalent ions Na(+) and K(+) and Cl(-) are present in any living organism. The fundamental thermodynamic properties of solutions containing such ions is given as the excess (electro-)chemical potential differences of single ions at finite ionic strength. This quantity is key for many biological processes, including ion permeation in membrane ion channels and DNA-protein interaction. It is given by a chemical contribution, related to the ion activity, and an electric contribution, related to the Galvani potential of the water/air interface. Here we investigate molecular dynamics based predictions of these quantities by using a variety of ion/water force fields commonly used in biological simulation, namely the AMBER (the newly developed), CHARMM, OPLS, Dang95 with TIP3P, and SPC/E water. Comparison with experiment is made with the corresponding values for salts, for which data are available. The calculations based on the newly developed AMBER force field with TIP3P water agrees well with experiment for both KCl and NaCl electrolytes in water solutions, as previously reported. The simulations based on the CHARMM-TIP3P and Dang95-SPC/E force fields agree well for the KCl and NaCl solutions, respectively. The other models are not as accurate. Single cations excess (electro-)chemical potential differences turn out to be similar for all the force fields considered here. In the case of KCl, the calculated electric contribution is consistent with higher level calculations. Instead, such agreement is not found with NaCl. Finally, we found that the calculated activities for single Cl(-) ions turn out to depend clearly on the type of counterion used, with all the force fields investigated. The implications of these findings for biomolecular systems are discussed.

Comparative Study between Measurement Data and Treatment Planning System (TPS) in Small Fields for High Energy Photon Beams.

PubMed

El Shahat, Khaled; El Saeid, Aziza; Attalla, Ehab; Yassin, Adel

2014-01-01

To achieve tumor control for radiotherapy, a dose distribution is planned which has a good chance of sterilizing all cancer cells without causing unacceptable normal tissue complications. The aim of the present study was to achieve an accurate calculation of dose for small field dimensions and perform this by evaluating the accuracy of planning system calculation. This will be compared with real measurement of dose for the same small field dimensions using different detectors. Practical work was performed in two steps: (i) determination of the physical factors required for dose estimation measured by three ionization chambers and calculated by treatment planning system (TPS) based on the latest technical report series (IAEATRS-398) and (ii) comparison of the calculated and measured data. Our data analysis for small field is irradiated by photon energy matched with the data obtained from the ionization chambers and the treatment planning system. Radiographic films were used as an additional detector for the obtained data and showed matching with TPS calculation. It can be concluded that studied small field dimensions were averaged 6% and 4% for 6 MV and 15 MV, respectively. Radiographic film measurements showed a variation in results within ±2% than TPS calculation.

Application of sensitivity-analysis techniques to the calculation of topological quantities

NASA Astrophysics Data System (ADS)

Gilchrist, Stuart

2017-08-01

Magnetic reconnection in the corona occurs preferentially at sites where the magnetic connectivity is either discontinuous or has a large spatial gradient. Hence there is a general interest in computing quantities (like the squashing factor) that characterize the gradient in the field-line mapping function. Here we present an algorithm for calculating certain (quasi)topological quantities using mathematical techniques from the field of ``sensitivity-analysis''. The method is based on the calculation of a three dimensional field-line mapping Jacobian from which all the present topological quantities of interest can be derived. We will present the algorithm and the details of a publicly available set of libraries that implement the algorithm.

[Clinico-statistical study on availability of Esterman disability score for assessment of mobility difficulty in patients with visual field loss].

PubMed

Yamagata, Yoshitaka; Terada, Yuko; Suzuki, Atsushi; Mimura, Osamu

2010-01-01

The visual efficiency scale currently adopted to determine the legal grade of visual disability associated with visual field loss in Japan is not appropriate for the evaluation of disability regarding daily living activities. We investigated whether Esterman disability score (EDS) is suitable for the assessment of mobility difficulty in patients with visual field loss. The correlation between the EDS calculated from Goldmann's kinetic visual field and the degree of subjective mobility difficulty determined by a questionnaire was investigated in 164 patients with visual field loss. The correlation between the EDS determined using a program built into the Humphrey field analyzer and that calculated from Goldmann's kinetic visual field was also investigated. The EDS based on the kinetic visual field was correlated well with the degree of subjective mobility difficulty, and the EDS measured using the Humphrey field analyzer could be estimated from the kinetic visual field-based EDS. Instead of the currently adopted visual efficiency scale, EDS should be employed for the assessment of mobility difficulty in patients with visual field loss, also to establish new judgment criteria concerning the visual field.

The forward modelling and analysis of magnetic field on the East Asia area using tesseroids

NASA Astrophysics Data System (ADS)

Chen, Z.; Meng, X.; Xu, G.

2017-12-01

As the progress of airborne and satellite magnetic survey, high-resolution magnetic data could be measured at different scale. In order to test and improve the accuracy of the existing crustal model, the forward modeling method is usually used to simulate the magnetic field of the lithosphere. Traditional models to forward modelling the magnetic field are based on the Cartesian coordinate system, and are always used to calculate the magnetic field of the local and small area. However, the Cartesian coordinate system is not an ideal choice for calculating the magnetic field of the global or continental area at the height of the satellite and Earth's curvature cannot be ignored in this situation. The spherical element (called tesseroids) can be used as a model element in the spherical coordinate system to solve this problem. On the basis of studying the principle of this forward method, we focus the selection of data source and the mechanism of adaptive integration. Then we calculate the magnetic anomaly data of East Asia area based on the model Crust1.0. The results presented the crustal susceptibility distribution, which was well consistent with the basic tectonic features in the study area.

Electrostatic frequency maps for amide-I mode of β-peptide: Comparison of molecular mechanics force field and DFT calculations.

PubMed

Cai, Kaicong; Zheng, Xuan; Du, Fenfen

2017-08-05

The spectroscopy of amide-I vibrations has been widely utilized for the understanding of dynamical structure of polypeptides. For the modeling of amide-I spectra, two frequency maps were built for β-peptide analogue (N-ethylpropionamide, NEPA) in a number of solvents within different schemes (molecular mechanics force field based, GM map; DFT calculation based, GD map), respectively. The electrostatic potentials on the amide unit that originated from solvents and peptide backbone were correlated to the amide-I frequency shift from gas phase to solution phase during map parameterization. GM map is easier to construct with negligible computational cost since the frequency calculations for the samples are purely based on force field, while GD map utilizes sophisticated DFT calculations on the representative solute-solvent clusters and brings insight into the electronic structures of solvated NEPA and its chemical environments. The results show that the maps' predicted amide-I frequencies present solvation environmental sensitivities and exhibit their specific characters with respect to the map protocols, and the obtained vibrational parameters are in satisfactory agreement with experimental amide-I spectra of NEPA in solution phase. Although different theoretical schemes based maps have their advantages and disadvantages, the present maps show their potentials in interpreting the amide-I spectra for β-peptides, respectively. Copyright © 2017 Elsevier B.V. All rights reserved.

Noise in x-ray grating-based phase-contrast imaging.

PubMed

Weber, Thomas; Bartl, Peter; Bayer, Florian; Durst, Jürgen; Haas, Wilhelm; Michel, Thilo; Ritter, André; Anton, Gisela

2011-07-01

Grating-based x-ray phase-contrast imaging is a fast developing new modality not only for medical imaging, but as well for other fields such as material sciences. While these many possible applications arise, the knowledge of the noise behavior is essential. In this work, the authors used a least squares fitting algorithm to calculate the noise behavior of the three quantities absorption, differential phase, and dark-field image. Further, the calculated error formula of the differential phase image was verified by measurements. Therefore, a Talbot interferometer was setup, using a microfocus x-ray tube as source and a Timepix detector for photon counting. Additionally, simulations regarding this topic were performed. It turned out that the variance of the reconstructed phase is only dependent of the total number of photons used to generate the phase image and the visibility of the experimental setup. These results could be evaluated in measurements as well as in simulations. Furthermore, the correlation between absorption and dark-field image was calculated. These results provide the understanding of the noise characteristics of grating-based phase-contrast imaging and will help to improve image quality.

Evaluation of the exchange interaction and crystal fields in a prototype Dy2 SMM

NASA Astrophysics Data System (ADS)

Zhang, Qing; Sarachik, Myriam; Baker, Michael; Chen, Yizhang; Kent, Andrew; Pineda, Eufemio; McInnes, Eric

In order to gain an understanding of the INS and magnetization data obtained for Dy2, the simplest member of a newly synthesized family of dysprosium-based molecular magnets, we report on calculations of the magnetic behavior of a Dy2 cluster with the formula [hqH2][Dy2(hq)4(NO3)3].MeOH. The molecular complex contains one high symmetry Dy(III) ion and one low symmetry Dy(III) ion. Our calculations suggest that exchange coupling between the two ions controls the behavior of the magnetization at low temperature, while the crystal field of the low symmetry Dy(III) ion controls the behavior at higher temperature. A point charge electrostatic model, based on crystallographic coordinates, provides a starting point for the determination of the crystal field. Parameters in these calculations are adjusted to provide best fits to inelastic neutron scattering data (INS) and low temperature magnetometry: the INS measurements access crystal field energies and low temperature magnetization probes the Dy-Dy exchange interaction. Work supported by ARO W911NF-13-1-1025 (CCNY) and NSF-DMR-1309202 (NYU).

Calculation of electrostatic fields in periodic structures of complex shape

NASA Technical Reports Server (NTRS)

Kravchenko, V. F.

1978-01-01

A universal algorithm is presented for calculating electrostatic fields in an infinite periodic structure consisting of electrodes of arbitrary shape which are located in mirror-symmetrical manner along the axis of electron-beam propagation. The method is based on the theory of R-functions, and the differential operators which are derived on the basis of the functions. Numerical results are presented and the accuracy of the results is examined.

A Novel Prediction Method about Single Components of Analog Circuits Based on Complex Field Modeling

PubMed Central

Tian, Shulin; Yang, Chenglin

2014-01-01

Few researches pay attention to prediction about analog circuits. The few methods lack the correlation with circuit analysis during extracting and calculating features so that FI (fault indicator) calculation often lack rationality, thus affecting prognostic performance. To solve the above problem, this paper proposes a novel prediction method about single components of analog circuits based on complex field modeling. Aiming at the feature that faults of single components hold the largest number in analog circuits, the method starts with circuit structure, analyzes transfer function of circuits, and implements complex field modeling. Then, by an established parameter scanning model related to complex field, it analyzes the relationship between parameter variation and degeneration of single components in the model in order to obtain a more reasonable FI feature set via calculation. According to the obtained FI feature set, it establishes a novel model about degeneration trend of analog circuits' single components. At last, it uses particle filter (PF) to update parameters for the model and predicts remaining useful performance (RUP) of analog circuits' single components. Since calculation about the FI feature set is more reasonable, accuracy of prediction is improved to some extent. Finally, the foregoing conclusions are verified by experiments. PMID:25147853

Optical absorption spectra and g factor of MgO: Mn2+explored by ab initio and semi empirical methods

NASA Astrophysics Data System (ADS)

Andreici Eftimie, E.-L.; Avram, C. N.; Brik, M. G.; Avram, N. M.

2018-02-01

In this paper we present a methodology for calculations of the optical absorption spectra, ligand field parameters and g factor for the Mn2+ (3d5) ions doped in MgO host crystal. The proposed technique combines two methods: the ab initio multireference (MR) and the semi empirical ligand field (LF) in the framework of the exchange charge model (ECM) respectively. Both methods of calculations are applied to the [MnO6]10-cluster embedded in an extended point charge field of host matrix ligands based on Gellé-Lepetit procedure. The first step of such investigations was the full optimization of the cubic structure of perfect MgO crystal, followed by the structural optimization of the doped of MgO:Mn2+ system, using periodic density functional theory (DFT). The ab initio MR wave functions approaches, such as complete active space self-consistent field (CASSCF), N-electron valence second order perturbation theory (NEVPT2) and spectroscopy oriented configuration interaction (SORCI), are used for the calculations. The scalar relativistic effects have also been taken into account through the second order Douglas-Kroll-Hess (DKH2) procedure. Ab initio ligand field theory (AILFT) allows to extract all LF parameters and spin-orbit coupling constant from such calculations. In addition, the ECM of ligand field theory (LFT) has been used for modelling theoptical absorption spectra. The perturbation theory (PT) was employed for the g factor calculation in the semi empirical LFT. The results of each of the aforementioned types of calculations are discussed and the comparisons between the results obtained and the experimental results show a reasonable agreement, which justifies this new methodology based on the simultaneous use of both methods. This study establishes fundamental principles for the further modelling of larger embedded cluster models of doped metal oxides.

A computer program for helicopter rotor noise using Lowson's formula in the time domain

NASA Technical Reports Server (NTRS)

Parks, C. L.

1975-01-01

A computer program (D3910) was developed to calculate both the far field and near field acoustic pressure signature of a tilted rotor in hover or uniform forward speed. The analysis, carried out in the time domain, is based on Lowson's formulation of the acoustic field of a moving force. The digital computer program is described, including methods used in the calculations, a flow chart, program D3910 source listing, instructions for the user, and two test cases with input and output listings and output plots.

MR Imaging Based Treatment Planning for Radiotherapy of Prostate Cancer

DTIC Science & Technology

2008-02-01

Radiotherapy, MR-based treatment planning, dosimetry, Monte Carlo dose verification, Prostate Cancer, MRI -based DRRs 16. SECURITY CLASSIFICATION...AcQPlan system Version 5 was used for the study , which is capable of performing dose calculation on both CT and MRI . A four field 3D conformal planning...prostate motion studies for 3DCRT and IMRT of prostate cancer; (2) to investigate and improve the accuracy of MRI -based treatment planning dose calculation

A theory for the fracture of thin plates subjected to bending and twisting moments

NASA Technical Reports Server (NTRS)

Hui, C. Y.; Zehnder, Alan T.

1993-01-01

Stress fields near the tip of a through crack in an elastic plate under bending and twisting moments are reviewed assuming both Kirchhoff and Reissner plate theories. The crack tip displacement and rotation fields based on the Reissner theory are calculated. These results are used to calculate the J-integral (energy release rate) for both Kirchhoff and Reissner plate theories. Invoking Simmonds and Duva's (1981) result that the value of the J-integral based on either theory is the same for thin plates, a universal relationship between the Kirchhoff theory stress intensity factors and the Reissner theory stress intensity factors is obtained for thin plates. Calculation of Kirchhoff theory stress intensity factors from finite elements based on energy release rate is illustrated. It is proposed that, for thin plates, fracture toughness and crack growth rates be correlated with the Kirchhoff theory stress intensity factors.

Polarimetric signatures of a canopy of dielectric cylinders based on first and second order vector radiative transfer theory

NASA Technical Reports Server (NTRS)

Tsang, Leung; Chan, Chi Hou; Kong, Jin AU; Joseph, James

1992-01-01

Complete polarimetric signatures of a canopy of dielectric cylinders overlying a homogeneous half space are studied with the first and second order solutions of the vector radiative transfer theory. The vector radiative transfer equations contain a general nondiagonal extinction matrix and a phase matrix. The energy conservation issue is addressed by calculating the elements of the extinction matrix and the elements of the phase matrix in a manner that is consistent with energy conservation. Two methods are used. In the first method, the surface fields and the internal fields of the dielectric cylinder are calculated by using the fields of an infinite cylinder. The phase matrix is calculated and the extinction matrix is calculated by summing the absorption and scattering to ensure energy conservation. In the second method, the method of moments is used to calculate the elements of the extinction and phase matrices. The Mueller matrix based on the first order and second order multiple scattering solutions of the vector radiative transfer equation are calculated. Results from the two methods are compared. The vector radiative transfer equations, combined with the solution based on method of moments, obey both energy conservation and reciprocity. The polarimetric signatures, copolarized and depolarized return, degree of polarization, and phase differences are studied as a function of the orientation, sizes, and dielectric properties of the cylinders. It is shown that second order scattering is generally important for vegetation canopy at C band and can be important at L band for some cases.

Predicting performance of polymer-bonded Terfenol-D composites under different magnetic fields

NASA Astrophysics Data System (ADS)

Guan, Xinchun; Dong, Xufeng; Ou, Jinping

2009-09-01

Considering demagnetization effect, the model used to calculate the magnetostriction of the single particle under the applied field is first created. Based on Eshelby equivalent inclusion and Mori-Tanaka method, the approach to calculate the average magnetostriction of the composites under any applied field, as well as the saturation, is studied by treating the magnetostriction particulate as an eigenstrain. The results calculated by the approach indicate that saturation magnetostriction of magnetostrictive composites increases with an increase of particle aspect and particle volume fraction, and a decrease of Young's modulus of the matrix. The influence of an applied field on magnetostriction of the composites becomes more significant with larger particle volume fraction or particle aspect. Experiments were done to verify the effectiveness of the model, the results of which indicate that the model only can provide approximate results.

String scattering amplitudes and deformed cubic string field theory

NASA Astrophysics Data System (ADS)

Lai, Sheng-Hong; Lee, Jen-Chi; Lee, Taejin; Yang, Yi

2018-01-01

We study string scattering amplitudes by using the deformed cubic string field theory which is equivalent to the string field theory in the proper-time gauge. The four-string scattering amplitudes with three tachyons and an arbitrary string state are calculated. The string field theory yields the string scattering amplitudes evaluated on the world sheet of string scattering whereas the conventional method, based on the first quantized theory brings us the string scattering amplitudes defined on the upper half plane. For the highest spin states, generated by the primary operators, both calculations are in perfect agreement. In this case, the string scattering amplitudes are invariant under the conformal transformation, which maps the string world sheet onto the upper half plane. If the external string states are general massive states, generated by non-primary field operators, we need to take into account carefully the conformal transformation between the world sheet and the upper half plane. We show by an explicit calculation that the string scattering amplitudes calculated by using the deformed cubic string field theory transform into those of the first quantized theory on the upper half plane by the conformal transformation, generated by the Schwarz-Christoffel mapping.

Alchemical prediction of hydration free energies for SAMPL

PubMed Central

Mobley, David L.; Liu, Shaui; Cerutti, David S.; Swope, William C.; Rice, Julia E.

2013-01-01

Hydration free energy calculations have become important tests of force fields. Alchemical free energy calculations based on molecular dynamics simulations provide a rigorous way to calculate these free energies for a particular force field, given sufficient sampling. Here, we report results of alchemical hydration free energy calculations for the set of small molecules comprising the 2011 Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) challenge. Our calculations are largely based on the Generalized Amber Force Field (GAFF) with several different charge models, and we achieved RMS errors in the 1.4-2.2 kcal/mol range depending on charge model, marginally higher than what we typically observed in previous studies1-5. The test set consists of ethane, biphenyl, and a dibenzyl dioxin, as well as a series of chlorinated derivatives of each. We found that, for this set, using high-quality partial charges from MP2/cc-PVTZ SCRF RESP fits provided marginally improved agreement with experiment over using AM1-BCC partial charges as we have more typically done, in keeping with our recent findings5. Switching to OPLS Lennard-Jones parameters with AM1-BCC charges also improves agreement with experiment. We also find a number of chemical trends within each molecular series which we can explain, but there are also some surprises, including some that are captured by the calculations and some that are not. PMID:22198475

High Latitude Precipitating Energy Flux and Joule Heating During Geomagnetic Storms Determined from AMPERE Field-aligned Currents

NASA Astrophysics Data System (ADS)

Robinson, R. M.; Zanetti, L. J.; Anderson, B. J.; Korth, H.; Samara, M.; Michell, R.; Grubbs, G. A., II; Hampton, D. L.; Dropulic, A.

2016-12-01

A high latitude conductivity model based on field-aligned currents measured by the Active Magnetosphere and Planetary Electrodynamics Response Experiment (AMPERE) provides the means for complete specification of electric fields and currents at high latitudes. Based on coordinated measurements made by AMPERE and the Poker Flat Incoherent Scatter Radar, the model determines the most likely value of the ionospheric conductance from the direction, magnitude, and magnetic local time of the field-aligned current. A conductance model driven by field-aligned currents ensures spatial and temporal consistency between the calculated electrodynamic parameters. To validate the results, the Pedersen and Hall conductances were used to calculate the energy flux associated with the energetic particle precipitation. When integrated over the entire hemisphere, the total energy flux compares well with the Hemispheric Power Index derived from the OVATION-PRIME model. The conductances were also combined with the field-aligned currents to calculate the self-consistent electric field, which was then used to compute horizontal currents and Joule heating. The magnetic perturbations derived from the currents replicate most of the variations observed in ground-based magnetograms. The model was used to study high latitude particle precipitation, currents, and Joule heating for 24 magnetic storms. In most cases, the total energy input from precipitating particles and Joule heating exhibits a sharply-peaked maximum at the times of local minima in Dst, suggesting a close coupling between the ring current and the high latitude currents driven by the Region 2 field-aligned currents. The rapid increase and decrease of the high latitude energy deposition suggests an explosive transfer of energy from the magnetosphere to the ionosphere just prior to storm recovery.

Variational and perturbative formulations of quantum mechanical/molecular mechanical free energy with mean-field embedding and its analytical gradients.

PubMed

Yamamoto, Takeshi

2008-12-28

Conventional quantum chemical solvation theories are based on the mean-field embedding approximation. That is, the electronic wavefunction is calculated in the presence of the mean field of the environment. In this paper a direct quantum mechanical/molecular mechanical (QM/MM) analog of such a mean-field theory is formulated based on variational and perturbative frameworks. In the variational framework, an appropriate QM/MM free energy functional is defined and is minimized in terms of the trial wavefunction that best approximates the true QM wavefunction in a statistically averaged sense. Analytical free energy gradient is obtained, which takes the form of the gradient of effective QM energy calculated in the averaged MM potential. In the perturbative framework, the above variational procedure is shown to be equivalent to the first-order expansion of the QM energy (in the exact free energy expression) about the self-consistent reference field. This helps understand the relation between the variational procedure and the exact QM/MM free energy as well as existing QM/MM theories. Based on this, several ways are discussed for evaluating non-mean-field effects (i.e., statistical fluctuations of the QM wavefunction) that are neglected in the mean-field calculation. As an illustration, the method is applied to an S(N)2 Menshutkin reaction in water, NH(3)+CH(3)Cl-->NH(3)CH(3) (+)+Cl(-), for which free energy profiles are obtained at the Hartree-Fock, MP2, B3LYP, and BHHLYP levels by integrating the free energy gradient. Non-mean-field effects are evaluated to be <0.5 kcal/mol using a Gaussian fluctuation model for the environment, which suggests that those effects are rather small for the present reaction in water.

Integral processing in beyond-Hartree-Fock calculations

NASA Technical Reports Server (NTRS)

Taylor, P. R.

1986-01-01

The increasing rate at which improvements in processing capacity outstrip improvements in input/output performance of large computers has led to recent attempts to bypass generation of a disk-based integral file. The direct self-consistent field (SCF) method of Almlof and co-workers represents a very successful implementation of this approach. This paper is concerned with the extension of this general approach to configuration interaction (CI) and multiconfiguration-self-consistent field (MCSCF) calculations. After a discussion of the particular types of molecular orbital (MO) integrals for which -- at least for most current generation machines -- disk-based storage seems unavoidable, it is shown how all the necessary integrals can be obtained as matrix elements of Coulomb and exchange operators that can be calculated using a direct approach. Computational implementations of such a scheme are discussed.

Numerical analysis of multicomponent responses of surface-hole transient electromagnetic method

NASA Astrophysics Data System (ADS)

Meng, Qing-Xin; Hu, Xiang-Yun; Pan, He-Ping; Zhou, Feng

2017-03-01

We calculate the multicomponent responses of surface-hole transient electromagnetic method. The methods and models are unsuitable as geoelectric models of conductive surrounding rocks because they are based on regular local targets. We also propose a calculation and analysis scheme based on numerical simulations of the subsurface transient electromagnetic fields. In the modeling of the electromagnetic fields, the forward modeling simulations are performed by using the finite-difference time-domain method and the discrete image method, which combines the Gaver-Stehfest inverse Laplace transform with the Prony method to solve the initial electromagnetic fields. The precision in the iterative computations is ensured by using the transmission boundary conditions. For the response analysis, we customize geoelectric models consisting of near-borehole targets and conductive wall rocks and implement forward modeling simulations. The observed electric fields are converted into induced electromotive force responses using multicomponent observation devices. By comparing the transient electric fields and multicomponent responses under different conditions, we suggest that the multicomponent-induced electromotive force responses are related to the horizontal and vertical gradient variations of the transient electric field at different times. The characteristics of the response are determined by the varying the subsurface transient electromagnetic fields, i.e., diffusion, attenuation and distortion, under different conditions as well as the electromagnetic fields at the observation positions. The calculation and analysis scheme of the response consider the surrounding rocks and the anomalous field of the local targets. It therefore can account for the geological data better than conventional transient field response analysis of local targets.

Index cost estimate based BIM method - Computational example for sports fields

NASA Astrophysics Data System (ADS)

Zima, Krzysztof

2017-07-01

The paper presents an example ofcost estimation in the early phase of the project. The fragment of relative database containing solution, descriptions, geometry of construction object and unit cost of sports facilities was shown. The Index Cost Estimate Based BIM method calculationswith use of Case Based Reasoning were presented, too. The article presentslocal and global similarity measurement and example of BIM based quantity takeoff process. The outcome of cost calculations based on CBR method was presented as a final result of calculations.

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

Liang, Bin; Li, Yongbao; Liu, Bo

Purpose: CyberKnife system is initially equipped with fixed circular cones for stereotactic radiosurgery. Two dose calculation algorithms, Ray-Tracing and Monte Carlo, are available in the supplied treatment planning system. A multileaf collimator system was recently introduced in the latest generation of system, capable of arbitrarily shaped treatment field. The purpose of this study is to develop a model based dose calculation algorithm to better handle the lateral scatter in an irregularly shaped small field for the CyberKnife system. Methods: A pencil beam dose calculation algorithm widely used in linac based treatment planning system was modified. The kernel parameters and intensitymore » profile were systematically determined by fitting to the commissioning data. The model was tuned using only a subset of measured data (4 out of 12 cones) and applied to all fixed circular cones for evaluation. The root mean square (RMS) of the difference between the measured and calculated tissue-phantom-ratios (TPRs) and off-center-ratio (OCR) was compared. Three cone size correction techniques were developed to better fit the OCRs at the penumbra region, which are further evaluated by the output factors (OFs). The pencil beam model was further validated against measurement data on the variable dodecagon-shaped Iris collimators and a half-beam blocked field. Comparison with Ray-Tracing and Monte Carlo methods was also performed on a lung SBRT case. Results: The RMS between the measured and calculated TPRs is 0.7% averaged for all cones, with the descending region at 0.5%. The RMSs of OCR at infield and outfield regions are both at 0.5%. The distance to agreement (DTA) at the OCR penumbra region is 0.2 mm. All three cone size correction models achieve the same improvement in OCR agreement, with the effective source shift model (SSM) preferred, due to their ability to predict more accurately the OF variations with the source to axis distance (SAD). In noncircular field validation, the pencil beam calculated results agreed well with the film measurement of both Iris collimators and the half-beam blocked field, fared much better than the Ray-Tracing calculation. Conclusions: The authors have developed a pencil beam dose calculation model for the CyberKnife system. The dose calculation accuracy is better than the standard linac based system because the model parameters were specifically tuned to the CyberKnife system and geometry correction factors. The model handles better the lateral scatter and has the potential to be used for the irregularly shaped fields. Comprehensive validations on MLC equipped system are necessary for its clinical implementation. It is reasonably fast enough to be used during plan optimization.« less

New force field for molecular simulation of guanidinium-based ionic liquids.

PubMed

Liu, Xiaomin; Zhang, Suojiang; Zhou, Guohui; Wu, Guangwen; Yuan, Xiaoliang; Yao, Xiaoqian

2006-06-22

An all-atom force field was proposed for a new class of room temperature ionic liquids (RTILs), N,N,N',N'-tetramethylguanidinium (TMG) RTILs. The model is based on the AMBER force field with modifications on several parameters. The refinements include (1) fitting the vibration frequencies for obtaining force coefficients of bonds and angles against the data obtained by ab initio calculations and/or by experiments and (2) fitting the torsion energy profiles of dihedral angles for obtaining torsion parameters against the data obtained by ab initio calculations. To validate the force field, molecular dynamics (MD) simulations at different temperatures were performed for five kinds of RTILs, where TMG acts as a cation and formate, lactate, perchlorate, trifluoroacetate, and trifluoromethylsulfonate act as anions. The predicted densities were in good agreement with the experimental data. Radial distribution functions (RDFs) and spatial distribution functions (SDFs) were investigated to depict the microscopic structures of the RTILs.

Harmonics analysis of the ITER poloidal field converter based on a piecewise method

NASA Astrophysics Data System (ADS)

Xudong, WANG; Liuwei, XU; Peng, FU; Ji, LI; Yanan, WU

2017-12-01

Poloidal field (PF) converters provide controlled DC voltage and current to PF coils. The many harmonics generated by the PF converter flow into the power grid and seriously affect power systems and electric equipment. Due to the complexity of the system, the traditional integral operation in Fourier analysis is complicated and inaccurate. This paper presents a piecewise method to calculate the harmonics of the ITER PF converter. The relationship between the grid input current and the DC output current of the ITER PF converter is deduced. The grid current is decomposed into the sum of some simple functions. By calculating simple function harmonics based on the piecewise method, the harmonics of the PF converter under different operation modes are obtained. In order to examine the validity of the method, a simulation model is established based on Matlab/Simulink and a relevant experiment is implemented in the ITER PF integration test platform. Comparative results are given. The calculated results are found to be consistent with simulation and experiment. The piecewise method is proved correct and valid for calculating the system harmonics.

Calculating corner singularities by boundary integral equations.

PubMed

Shi, Hualiang; Lu, Ya Yan; Du, Qiang

2017-06-01

Accurate numerical solutions for electromagnetic fields near sharp corners and edges are important for nanophotonics applications that rely on strong near fields to enhance light-matter interactions. For cylindrical structures, the singularity exponents of electromagnetic fields near sharp edges can be solved analytically, but in general the actual fields can only be calculated numerically. In this paper, we use a boundary integral equation method to compute electromagnetic fields near sharp edges, and construct the leading terms in asymptotic expansions based on numerical solutions. Our integral equations are formulated for rescaled unknown functions to avoid unbounded field components, and are discretized with a graded mesh and properly chosen quadrature schemes. The numerically found singularity exponents agree well with the exact values in all the test cases presented here, indicating that the numerical solutions are accurate.

Axisymmetric computational fluid dynamics analysis of Saturn V/S1-C/F1 nozzle and plume

NASA Technical Reports Server (NTRS)

Ruf, Joseph H.

1993-01-01

An axisymmetric single engine Computational Fluid Dynamics calculation of the Saturn V/S 1-C vehicle base region and F1 engine plume is described. There were two objectives of this work, the first was to calculate an axisymmetric approximation of the nozzle, plume and base region flow fields of S1-C/F1, relate/scale this to flight data and apply this scaling factor to a NLS/STME axisymmetric calculations from a parallel effort. The second was to assess the differences in F1 and STME plume shear layer development and concentration of combustible gases. This second piece of information was to be input/supporting data for assumptions made in NLS2 base temperature scaling methodology from which the vehicle base thermal environments were being generated. The F1 calculations started at the main combustion chamber faceplate and incorporated the turbine exhaust dump/nozzle film coolant. The plume and base region calculations were made for ten thousand feet and 57 thousand feet altitude at vehicle flight velocity and in stagnant freestream. FDNS was implemented with a 14 species, 28 reaction finite rate chemistry model plus a soot burning model for the RP-1/LOX chemistry. Nozzle and plume flow fields are shown, the plume shear layer constituents are compared to a STME plume. Conclusions are made about the validity and status of the analysis and NLS2 vehicle base thermal environment definition methodology.

SU-E-T-467: Implementation of Monte Carlo Dose Calculation for a Multileaf Collimator Equipped Robotic Radiotherapy System

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

Li, JS; Fan, J; Ma, C-M

Purpose: To improve the treatment efficiency and capabilities for full-body treatment, a robotic radiosurgery system has equipped with a multileaf collimator (MLC) to extend its accuracy and precision to radiation therapy. To model the MLC and include it in the Monte Carlo patient dose calculation is the goal of this work. Methods: The radiation source and the MLC were carefully modeled to consider the effects of the source size, collimator scattering, leaf transmission and leaf end shape. A source model was built based on the output factors, percentage depth dose curves and lateral dose profiles measured in a water phantom.more » MLC leaf shape, leaf end design and leaf tilt for minimizing the interleaf leakage and their effects on beam fluence and energy spectrum were all considered in the calculation. Transmission/leakage was added to the fluence based on the transmission factors of the leaf and the leaf end. The transmitted photon energy was tuned to consider the beam hardening effects. The calculated results with the Monte Carlo implementation was compared with measurements in homogeneous water phantom and inhomogeneous phantoms with slab lung or bone material for 4 square fields and 9 irregularly shaped fields. Results: The calculated output factors are compared with the measured ones and the difference is within 1% for different field sizes. The calculated dose distributions in the phantoms show good agreement with measurements using diode detector and films. The dose difference is within 2% inside the field and the distance to agreement is within 2mm in the penumbra region. The gamma passing rate is more than 95% with 2%/2mm criteria for all the test cases. Conclusion: Implementation of Monte Carlo dose calculation for a MLC equipped robotic radiosurgery system is completed successfully. The accuracy of Monte Carlo dose calculation with MLC is clinically acceptable. This work was supported by Accuray Inc.« less

[Calculation and analysis of arc temperature field of pulsed TIG welding based on Fowler-Milne method].

PubMed

Xiao, Xiao; Hua, Xue-Ming; Wu, Yi-Xiong; Li, Fang

2012-09-01

Pulsed TIG welding is widely used in industry due to its superior properties, and the measurement of arc temperature is important to analysis of welding process. The relationship between particle densities of Ar and temperature was calculated based on the theory of spectrum, the relationship between emission coefficient of spectra line at 794.8 nm and temperature was calculated, arc image of spectra line at 794.8 nm was captured by high speed camera, and both the Abel inversion and Fowler-Milne method were used to calculate the temperature distribution of pulsed TIG welding.

Small field detector correction factors kQclin,Qmsr (fclin,fmsr) for silicon-diode and diamond detectors with circular 6 MV fields derived using both empirical and numerical methods.

PubMed

O'Brien, D J; León-Vintró, L; McClean, B

2016-01-01

The use of radiotherapy fields smaller than 3 cm in diameter has resulted in the need for accurate detector correction factors for small field dosimetry. However, published factors do not always agree and errors introduced by biased reference detectors, inaccurate Monte Carlo models, or experimental errors can be difficult to distinguish. The aim of this study was to provide a robust set of detector-correction factors for a range of detectors using numerical, empirical, and semiempirical techniques under the same conditions and to examine the consistency of these factors between techniques. Empirical detector correction factors were derived based on small field output factor measurements for circular field sizes from 3.1 to 0.3 cm in diameter performed with a 6 MV beam. A PTW 60019 microDiamond detector was used as the reference dosimeter. Numerical detector correction factors for the same fields were derived based on calculations from a geant4 Monte Carlo model of the detectors and the Linac treatment head. Semiempirical detector correction factors were derived from the empirical output factors and the numerical dose-to-water calculations. The PTW 60019 microDiamond was found to over-respond at small field sizes resulting in a bias in the empirical detector correction factors. The over-response was similar in magnitude to that of the unshielded diode. Good agreement was generally found between semiempirical and numerical detector correction factors except for the PTW 60016 Diode P, where the numerical values showed a greater over-response than the semiempirical values by a factor of 3.7% for a 1.1 cm diameter field and higher for smaller fields. Detector correction factors based solely on empirical measurement or numerical calculation are subject to potential bias. A semiempirical approach, combining both empirical and numerical data, provided the most reliable results.

Electron transport model of dielectric charging

NASA Technical Reports Server (NTRS)

Beers, B. L.; Hwang, H. C.; Lin, D. L.; Pine, V. W.

1979-01-01

A computer code (SCCPOEM) was assembled to describe the charging of dielectrics due to irradiation by electrons. The primary purpose for developing the code was to make available a convenient tool for studying the internal fields and charge densities in electron-irradiated dielectrics. The code, which is based on the primary electron transport code POEM, is applicable to arbitrary dielectrics, source spectra, and current time histories. The code calculations are illustrated by a series of semianalytical solutions. Calculations to date suggest that the front face electric field is insufficient to cause breakdown, but that bulk breakdown fields can easily be exceeded.

Precise calculation of the local pressure tensor in Cartesian and spherical coordinates in LAMMPS

NASA Astrophysics Data System (ADS)

Nakamura, Takenobu; Kawamoto, Shuhei; Shinoda, Wataru

2015-05-01

An accurate and efficient algorithm for calculating the 3D pressure field has been developed and implemented in the open-source molecular dynamics package, LAMMPS. Additionally, an algorithm to compute the pressure profile along the radial direction in spherical coordinates has also been implemented. The latter is particularly useful for systems showing a spherical symmetry such as micelles and vesicles. These methods yield precise pressure fields based on the Irving-Kirkwood contour integration and are particularly useful for biomolecular force fields. The present methods are applied to several systems including a buckled membrane and a vesicle.

TH-A-19A-06: Site-Specific Comparison of Analytical and Monte Carlo Based Dose Calculations

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

Schuemann, J; Grassberger, C; Paganetti, H

2014-06-15

Purpose: To investigate the impact of complex patient geometries on the capability of analytical dose calculation algorithms to accurately predict dose distributions and to verify currently used uncertainty margins in proton therapy. Methods: Dose distributions predicted by an analytical pencilbeam algorithm were compared with Monte Carlo simulations (MCS) using TOPAS. 79 complete patient treatment plans were investigated for 7 disease sites (liver, prostate, breast, medulloblastoma spine and whole brain, lung and head and neck). A total of 508 individual passively scattered treatment fields were analyzed for field specific properties. Comparisons based on target coverage indices (EUD, D95, D90 and D50)more » were performed. Range differences were estimated for the distal position of the 90% dose level (R90) and the 50% dose level (R50). Two-dimensional distal dose surfaces were calculated and the root mean square differences (RMSD), average range difference (ARD) and average distal dose degradation (ADD), the distance between the distal position of the 80% and 20% dose levels (R80- R20), were analyzed. Results: We found target coverage indices calculated by TOPAS to generally be around 1–2% lower than predicted by the analytical algorithm. Differences in R90 predicted by TOPAS and the planning system can be larger than currently applied range margins in proton therapy for small regions distal to the target volume. We estimate new site-specific range margins (R90) for analytical dose calculations considering total range uncertainties and uncertainties from dose calculation alone based on the RMSD. Our results demonstrate that a reduction of currently used uncertainty margins is feasible for liver, prostate and whole brain fields even without introducing MC dose calculations. Conclusion: Analytical dose calculation algorithms predict dose distributions within clinical limits for more homogeneous patients sites (liver, prostate, whole brain). However, we recommend treatment plan verification using Monte Carlo simulations for patients with complex geometries.« less

Design method of redundancy of brace-anchor sharing supporting based on cooperative deformation

NASA Astrophysics Data System (ADS)

Liu, Jun-yan; Li, Bing; Liu, Yan; Cai, Shan-bing

2017-11-01

Because of the complicated environment requirement, the support form of foundation pit is diversified, and the brace-anchor sharing support is widely used. However, the research on the force deformation characteristics and the related aspects of the cooperative response of the brace-anchor sharing support is insufficient. The application of redundancy theory in structural engineering has been more mature, but there is little theoretical research on redundancy theory in underground engineering. Based on the idea of collaborative deformation, the paper calculates the ratio of the redundancy degree of the cooperative deformation by using the local reinforcement design method and the structural component redundancy parameter calculation formula based on Frangopol. Combined with the engineering case, through the calculation of the ratio of cooperative deformation redundancy in the joint of brace-anchor sharing support. This paper explores the optimal anchor distribution form under the condition of cooperative deformation, and through the analysis and research of displacement field and stress field, the results of the collaborative deformation are validated by comparing the field monitoring data. It provides theoretical basis for the design of this kind of foundation pit in the future.

Noise in x-ray grating-based phase-contrast imaging

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

Weber, Thomas; Bartl, Peter; Bayer, Florian

Purpose: Grating-based x-ray phase-contrast imaging is a fast developing new modality not only for medical imaging, but as well for other fields such as material sciences. While these many possible applications arise, the knowledge of the noise behavior is essential. Methods: In this work, the authors used a least squares fitting algorithm to calculate the noise behavior of the three quantities absorption, differential phase, and dark-field image. Further, the calculated error formula of the differential phase image was verified by measurements. Therefore, a Talbot interferometer was setup, using a microfocus x-ray tube as source and a Timepix detector for photonmore » counting. Additionally, simulations regarding this topic were performed. Results: It turned out that the variance of the reconstructed phase is only dependent of the total number of photons used to generate the phase image and the visibility of the experimental setup. These results could be evaluated in measurements as well as in simulations. Furthermore, the correlation between absorption and dark-field image was calculated. Conclusions: These results provide the understanding of the noise characteristics of grating-based phase-contrast imaging and will help to improve image quality.« less

Quantum Effects at a Proton Relaxation at Low Temperatures

NASA Astrophysics Data System (ADS)

Kalytka, V. A.; Korovkin, M. V.

2016-11-01

Quantum effects during migratory polarization in multi-well crystals (including multi-well silicates and crystalline hydrates) are investigated in a variable electric field at low temperatures by direct quantum-mechanical calculations. Based on analytical solution of the quantum Liouville kinetic equation in the linear approximation for the polarizing field, the non-stationary density matrix is calculated for an ensemble of non-interacting protons moving in the field of one-dimensional multi-well crystal potential relief of rectangular shape. An expression for the complex dielectric constant convenient for a comparison with experiment and calculation of relaxer parameters is derived using the nonequilibrium polarization density matrix. The density matrix apparatus can be used for analytical investigation of the quantum mechanism of spontaneous polarization of a ferroelectric material (KDP and DKDP).

Development of a quantum mechanics-based free-energy perturbation method: use in the calculation of relative solvation free energies.

PubMed

Reddy, M Rami; Singh, U C; Erion, Mark D

2004-05-26

Free-energy perturbation (FEP) is considered the most accurate computational method for calculating relative solvation and binding free-energy differences. Despite some success in applying FEP methods to both drug design and lead optimization, FEP calculations are rarely used in the pharmaceutical industry. One factor limiting the use of FEP is its low throughput, which is attributed in part to the dependence of conventional methods on the user's ability to develop accurate molecular mechanics (MM) force field parameters for individual drug candidates and the time required to complete the process. In an attempt to find an FEP method that could eventually be automated, we developed a method that uses quantum mechanics (QM) for treating the solute, MM for treating the solute surroundings, and the FEP method for computing free-energy differences. The thread technique was used in all transformations and proved to be essential for the successful completion of the calculations. Relative solvation free energies for 10 structurally diverse molecular pairs were calculated, and the results were in close agreement with both the calculated results generated by conventional FEP methods and the experimentally derived values. While considerably more CPU demanding than conventional FEP methods, this method (QM/MM-based FEP) alleviates the need for development of molecule-specific MM force field parameters and therefore may enable future automation of FEP-based calculations. Moreover, calculation accuracy should be improved over conventional methods, especially for calculations reliant on MM parameters derived in the absence of experimental data.

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

PubMed

Krishnakumar, V; Prabavathi, N

2009-09-15

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

A study of angular spectrum and limited diffraction beams for calculation of field of array transducers

NASA Astrophysics Data System (ADS)

Cheng, Jiqi; Lu, Jian-Yu

2002-05-01

Angular spectrum is one of the most powerful tools for field calculation. It is based on linear system theory and the Fourier transform and is used for the calculation of propagating sound fields at different distances. In this report, the generalization and interpretation of the angular spectrum and its intrinsic relationship with limited diffraction beams are studied. With an angular spectrum, the field at the surface of a transducer is decomposed into limited diffractions beams. For an array transducer, a linear relationship between the quantized fields at the surface of elements of the array and the propagating field at any point in space can be established. For an annular array, the field is decomposed into limited diffraction Bessel beams [P. D. Fox and S. Holm, IEEE Trans. Ultrason. Ferroelectr. Freq. Control 49, 85-93 (2002)], while for a two-dimensional (2-D) array the field is decomposed into limited diffraction array beams [J-y. Lu and J. Cheng, J. Acoust. Soc. Am. 109, 2397-2398 (2001)]. The angular spectrum reveals the intrinsic link between these decompositions. [Work supported in part by Grant 5RO1 HL60301 from NIH.

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.

New light field camera based on physical based rendering tracing

NASA Astrophysics Data System (ADS)

Chung, Ming-Han; Chang, Shan-Ching; Lee, Chih-Kung

2014-03-01

Even though light field technology was first invented more than 50 years ago, it did not gain popularity due to the limitation imposed by the computation technology. With the rapid advancement of computer technology over the last decade, the limitation has been uplifted and the light field technology quickly returns to the spotlight of the research stage. In this paper, PBRT (Physical Based Rendering Tracing) was introduced to overcome the limitation of using traditional optical simulation approach to study the light field camera technology. More specifically, traditional optical simulation approach can only present light energy distribution but typically lack the capability to present the pictures in realistic scenes. By using PBRT, which was developed to create virtual scenes, 4D light field information was obtained to conduct initial data analysis and calculation. This PBRT approach was also used to explore the light field data calculation potential in creating realistic photos. Furthermore, we integrated the optical experimental measurement results with PBRT in order to place the real measurement results into the virtually created scenes. In other words, our approach provided us with a way to establish a link of virtual scene with the real measurement results. Several images developed based on the above-mentioned approaches were analyzed and discussed to verify the pros and cons of the newly developed PBRT based light field camera technology. It will be shown that this newly developed light field camera approach can circumvent the loss of spatial resolution associated with adopting a micro-lens array in front of the image sensors. Detailed operational constraint, performance metrics, computation resources needed, etc. associated with this newly developed light field camera technique were presented in detail.

Computation of Southern Pine Site Index Using a TI-59 Calculator

Treesearch

Robert M. Farrar

1983-01-01

A program is described that permits computation of site index in the field using a Texas Instruments model TI-59 programmable, hand-held, battery-powered calculator. Based on a series of equations developed by R.M. Farrar, Jr., for the site index curves in USDA Miscellaneous Publication 50, the program can accommodate any index base age, tree age, and height within...

Simultaneous optimization of micro-heliostat geometry and field layout using a genetic algorithm

NASA Astrophysics Data System (ADS)

Lazardjani, Mani Yousefpour; Kronhardt, Valentina; Dikta, Gerhard; Göttsche, Joachim

2016-05-01

A new optimization tool for micro-heliostat (MH) geometry and field layout is presented. The method intends simultaneous performance improvement and cost reduction through iteration of heliostat geometry and field layout parameters. This tool was developed primarily for the optimization of a novel micro-heliostat concept, which was developed at Solar-Institut Jülich (SIJ). However, the underlying approach for the optimization can be used for any heliostat type. During the optimization the performance is calculated using the ray-tracing tool SolCal. The costs of the heliostats are calculated by use of a detailed cost function. A genetic algorithm is used to change heliostat geometry and field layout in an iterative process. Starting from an initial setup, the optimization tool generates several configurations of heliostat geometries and field layouts. For each configuration a cost-performance ratio is calculated. Based on that, the best geometry and field layout can be selected in each optimization step. In order to find the best configuration, this step is repeated until no significant improvement in the results is observed.

Combined analysis of magnetic and gravity anomalies using normalized source strength (NSS)

NASA Astrophysics Data System (ADS)

Li, L.; Wu, Y.

2017-12-01

Gravity field and magnetic field belong to potential fields which lead inherent multi-solution. Combined analysis of magnetic and gravity anomalies based on Poisson's relation is used to determinate homology gravity and magnetic anomalies and decrease the ambiguity. The traditional combined analysis uses the linear regression of the reduction to pole (RTP) magnetic anomaly to the first order vertical derivative of the gravity anomaly, and provides the quantitative or semi-quantitative interpretation by calculating the correlation coefficient, slope and intercept. In the calculation process, due to the effect of remanent magnetization, the RTP anomaly still contains the effect of oblique magnetization. In this case the homology gravity and magnetic anomalies display irrelevant results in the linear regression calculation. The normalized source strength (NSS) can be transformed from the magnetic tensor matrix, which is insensitive to the remanence. Here we present a new combined analysis using NSS. Based on the Poisson's relation, the gravity tensor matrix can be transformed into the pseudomagnetic tensor matrix of the direction of geomagnetic field magnetization under the homologous condition. The NSS of pseudomagnetic tensor matrix and original magnetic tensor matrix are calculated and linear regression analysis is carried out. The calculated correlation coefficient, slope and intercept indicate the homology level, Poisson's ratio and the distribution of remanent respectively. We test the approach using synthetic model under complex magnetization, the results show that it can still distinguish the same source under the condition of strong remanence, and establish the Poisson's ratio. Finally, this approach is applied in China. The results demonstrated that our approach is feasible.

Diffracted field distributions from the HE11 mode in a hollow optical fibre for an atomic funnel

NASA Astrophysics Data System (ADS)

Ni, Yun; Liu, Nanchun; Yin, Jianping

2003-06-01

The diffracted near field distribution from an LP01 mode in a hollow optical fibre was recently calculated using a scalar model based on the weakly waveguiding approximation (Yoo et al 1999 J. Opt. B: Quantum Semiclass. Opt. 1 364). It showed a dominant Gaussian-like distribution with an increased axial intensity in the central region (not a doughnut-like distribution), so the diffracted output beam from the hollow fibre cannot be used to form an atomic funnel. Using exact solutions of the Maxwell equations based on a vector model, however, we calculate the electric field and intensity distributions of the HE11 mode in the same hollow fibre and study the diffracted near- and far-field distributions of the HE11-mode output beam under the Fresnel approximation. We analyse and compare the differences between the output beams from the HE11 and LP01 modes. Our study shows that both the near- and far-field intensity distributions of the HE11-mode output beam are doughnut-like and can be used to form a simple atomic funnel. However, it is not suitable to use the weakly waveguiding approximation to calculate the diffracted near-field distribution of the hollow fibre due to the greater refractive-index difference between the hollow region (n0 = 1) and the core (n1 = 1.45 or 1.5). Finally, the 3D intensity distribution of the HE11-mode output beam is modelled and the corresponding optical potentials for cold atoms are calculated. Some potential applications of the HE11-mode output beam in an atomic guide and funnel are briefly discussed.

SU-F-T-261: Reconstruction of Initial Photon Fluence Based On EPID Images

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

Seliger, T; Engenhart-Cabillic, R; Czarnecki, D

2016-06-15

Purpose: Verifying an algorithm to reconstruct relative initial photon fluence for clinical use. Clinical EPID and CT images were acquired to reconstruct an external photon radiation treatment field. The reconstructed initial photon fluence could be used to verify the treatment or calculate the applied dose to the patient. Methods: The acquired EPID images were corrected for scatter caused by the patient and the EPID with an iterative reconstruction algorithm. The transmitted photon fluence behind the patient was calculated subsequently. Based on the transmitted fluence the initial photon fluence was calculated using a back-projection algorithm which takes the patient geometry andmore » its energy dependent linear attenuation into account. This attenuation was gained from the acquired cone-beam CT or the planning CT by calculating a water-equivalent radiological thickness for each irradiation direction. To verify the algorithm an inhomogeneous phantom consisting of three inhomogeneities was irradiated by a static 6 MV photon field and compared to a reference flood field image. Results: The mean deviation between the reconstructed relative photon fluence for the inhomogeneous phantom and the flood field EPID image was 3% rising up to 7% for off-axis fluence. This was probably caused by the used clinical EPID calibration, which flattens the inhomogeneous fluence profile of the beam. Conclusion: In this clinical experiment the algorithm achieved good results in the center of the field while it showed high deviation of the lateral fluence. This could be reduced by optimizing the EPID calibration, considering the off-axis differential energy response. In further progress this and other aspects of the EPID, eg. field size dependency, CT and dose calibration have to be studied to realize a clinical acceptable accuracy of 2%.« less

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

Kieselmann, J; Bartzsch, S; Oelfke, U

Purpose: Microbeam Radiation Therapy is a preclinical method in radiation oncology that modulates radiation fields on a micrometre scale. Dose calculation is challenging due to arising dose gradients and therapeutically important dose ranges. Monte Carlo (MC) simulations, often used as gold standard, are computationally expensive and hence too slow for the optimisation of treatment parameters in future clinical applications. On the other hand, conventional kernel based dose calculation leads to inaccurate results close to material interfaces. The purpose of this work is to overcome these inaccuracies while keeping computation times low. Methods: A point kernel superposition algorithm is modified tomore » account for tissue inhomogeneities. Instead of conventional ray tracing approaches, methods from differential geometry are applied and the space around the primary photon interaction is locally warped. The performance of this approach is compared to MC simulations and a simple convolution algorithm (CA) for two different phantoms and photon spectra. Results: While peak doses of all dose calculation methods agreed within less than 4% deviations, the proposed approach surpassed a simple convolution algorithm in accuracy by a factor of up to 3 in the scatter dose. In a treatment geometry similar to possible future clinical situations differences between Monte Carlo and the differential geometry algorithm were less than 3%. At the same time the calculation time did not exceed 15 minutes. Conclusion: With the developed method it was possible to improve the dose calculation based on the CA method with respect to accuracy especially at sharp tissue boundaries. While the calculation is more extensive than for the CA method and depends on field size, the typical calculation time for a 20×20 mm{sup 2} field on a 3.4 GHz and 8 GByte RAM processor remained below 15 minutes. Parallelisation and optimisation of the algorithm could lead to further significant calculation time reductions.« less

Accuracy Improvement in Magnetic Field Modeling for an Axisymmetric Electromagnet

NASA Technical Reports Server (NTRS)

Ilin, Andrew V.; Chang-Diaz, Franklin R.; Gurieva, Yana L.; Il,in, Valery P.

2000-01-01

This paper examines the accuracy and calculation speed for the magnetic field computation in an axisymmetric electromagnet. Different numerical techniques, based on an adaptive nonuniform grid, high order finite difference approximations, and semi-analitical calculation of boundary conditions are considered. These techniques are being applied to the modeling of the Variable Specific Impulse Magnetoplasma Rocket. For high-accuracy calculations, a fourth-order scheme offers dramatic advantages over a second order scheme. For complex physical configurations of interest in plasma propulsion, a second-order scheme with nonuniform mesh gives the best results. Also, the relative advantages of various methods are described when the speed of computation is an important consideration.

Counting the number of Feynman graphs in QCD

NASA Astrophysics Data System (ADS)

Kaneko, T.

2018-05-01

Information about the number of Feynman graphs for a given physical process in a given field theory is especially useful for confirming the result of a Feynman graph generator used in an automatic system of perturbative calculations. A method of counting the number of Feynman graphs with weight of symmetry factor was established based on zero-dimensional field theory, and was used in scalar theories and QED. In this article this method is generalized to more complicated models by direct calculation of generating functions on a computer algebra system. This method is applied to QCD with and without counter terms, where many higher order are being calculated automatically.

Numerical simulation of MPD thruster flows with anomalous transport

NASA Technical Reports Server (NTRS)

Caldo, Giuliano; Choueiri, Edgar Y.; Kelly, Arnold J.; Jahn, Robert G.

1992-01-01

Anomalous transport effects in an Ar self-field coaxial MPD thruster are presently studied by means of a fully 2D two-fluid numerical code; its calculations are extended to a range of typical operating conditions. An effort is made to compare the spatial distribution of the steady state flow and field properties and thruster power-dissipation values for simulation runs with and without anomalous transport. A conductivity law based on the nonlinear saturation of lower hybrid current-driven instability is used for the calculations. Anomalous-transport simulation runs have indicated that the resistivity in specific areas of the discharge is significantly higher than that calculated in classical runs.

Electrostrictive Mechanism of Nanostructure Formation at Solid Surfaces Irradiated by Femtosecond Laser Pulses.

PubMed

Pavlyniuk, Oleg R; Datsyuk, Vitaly V

2016-12-01

The significance of the mechanical pressure of light in creation of laser-induced periodic surface structures (LIPSSs) is investigated. Distributions of the electrically induced normal pressure and tangential stress at the illuminated solid surface, as well as the field of volume electrostrictive forces, are calculated taking into account surface plasmon polariton (SPP) excitation. Based on these calculations, we predict surface destruction and structure formation due to inelastic deformations during single femtosecond pulses. The calculated fields of the electromagnetic forces are found to agree well with the experimental ripple structures. We thus conclude that the electrostrictive forces can explain the origin of the periodic ripple structures.

Percentage depth dose calculation accuracy of model based algorithms in high energy photon small fields through heterogeneous media and comparison with plastic scintillator dosimetry.

PubMed

Alagar, Ananda Giri Babu; Mani, Ganesh Kadirampatti; Karunakaran, Kaviarasu

2016-01-08

Small fields smaller than 4 × 4 cm2 are used in stereotactic and conformal treatments where heterogeneity is normally present. Since dose calculation accuracy in both small fields and heterogeneity often involves more discrepancy, algorithms used by treatment planning systems (TPS) should be evaluated for achieving better treatment results. This report aims at evaluating accuracy of four model-based algorithms, X-ray Voxel Monte Carlo (XVMC) from Monaco, Superposition (SP) from CMS-Xio, AcurosXB (AXB) and analytical anisotropic algorithm (AAA) from Eclipse are tested against the measurement. Measurements are done using Exradin W1 plastic scintillator in Solid Water phantom with heterogeneities like air, lung, bone, and aluminum, irradiated with 6 and 15 MV photons of square field size ranging from 1 to 4 cm2. Each heterogeneity is introduced individually at two different depths from depth-of-dose maximum (Dmax), one setup being nearer and another farther from the Dmax. The central axis percentage depth-dose (CADD) curve for each setup is measured separately and compared with the TPS algorithm calculated for the same setup. The percentage normalized root mean squared deviation (%NRMSD) is calculated, which represents the whole CADD curve's deviation against the measured. It is found that for air and lung heterogeneity, for both 6 and 15 MV, all algorithms show maximum deviation for field size 1 × 1 cm2 and gradually reduce when field size increases, except for AAA. For aluminum and bone, all algorithms' deviations are less for 15 MV irrespective of setup. In all heterogeneity setups, 1 × 1 cm2 field showed maximum deviation, except in 6MV bone setup. All algorithms in the study, irrespective of energy and field size, when any heterogeneity is nearer to Dmax, the dose deviation is higher compared to the same heterogeneity far from the Dmax. Also, all algorithms show maximum deviation in lower-density materials compared to high-density materials.

A novel method for calculating and measuring the second-order buoyancy experienced by a magnet immersed in magnetic fluid

NASA Astrophysics Data System (ADS)

Yu, Jun; Hao, Du; Li, Decai

2018-01-01

The phenomenon whereby an object whose density is greater than magnetic fluid can be suspended stably in magnetic fluid under the magnetic field is one of the peculiar properties of magnetic fluids. Examples of applications based on the peculiar properties of magnetic fluid are sensors and actuators, dampers, positioning systems and so on. Therefore, the calculation and measurement of magnetic levitation force of magnetic fluid is of vital importance. This paper concerns the peculiar second-order buoyancy experienced by a magnet immersed in magnetic fluid. The expression for calculating the second-order buoyancy was derived, and a novel method for calculating and measuring the second-order buoyancy was proposed based on the expression. The second-order buoyancy was calculated by ANSYS and measured experimentally using the novel method. To verify the novel method, the second-order buoyancy was measured experimentally with a nonmagnetic rod stuck on the top surface of the magnet. The results of calculations and experiments show that the novel method for calculating the second-order buoyancy is correct with high accuracy. In addition, the main causes of error were studied in this paper, including magnetic shielding of magnetic fluid and the movement of magnetic fluid in a nonuniform magnetic field.

Calculating Coronal Mass Ejection Magnetic Field at 1 AU Using Solar Observables

NASA Astrophysics Data System (ADS)

Chen, J.; Kunkel, V.

2013-12-01

It is well-established that most major nonrecurrent geomagnetic storms are caused by solar wind structures with long durations of strong southward (Bz < 0) interplanetary magnetic field (IMF). Such geoeffective IMF structures are associated with CME events at the Sun. Unfortunately, neither the duration nor the internal magnetic field vector of the ejecta--the key determinants of geoeffectiveness--is measurable until the observer (e.g., Earth) passes through the ejecta. In this paper, we discuss the quantitative relationships between the ejecta magnetic field at 1 AU and remotely observable solar quantities associated with the eruption of a given CME. In particular, we show that observed CME trajectories (position-time data) within, say, 1/3 AU of the Sun, contain sufficient information to allow the calculation of the ejecta magnetic field (magnitude and components) at 1 AU using the Erupting Flux Rope (EFR) model of CMEs. Furthermore, in order to accurately determine the size and arrival time of the ejecta as seen by a fixed observer at 1 AU (e.g., ACE), it is essential to accurately calculate the three-dimensional geometry of the underlying magnetic structure. Accordingly, we have extended the physics-based EFR model to include a self-consistent calculation of the transverse expansion taking into account the non-symmetric drag coupling between an expanding CME flux rope and the ambient solar wind. The dependence of the minor radius of the flux rope at 1 AU that determines the perceived size of the ejecta on solar quantities is discussed. Work supported by the NRL Base Program.

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

Aguado, Alfredo; Roncero, Octavio; Zanchet, Alexandre

The impact of the photodissociation of HCN and HNC isomers is analyzed in different astrophysical environments. For this purpose, the individual photodissociation cross sections of HCN and HNC isomers have been calculated in the 7–13.6 eV photon energy range for a temperature of 10 K. These calculations are based on the ab initio calculation of three-dimensional adiabatic potential energy surfaces of the 21 lower electronic states. The cross sections are then obtained using a quantum wave packet calculation of the rotational transitions needed to simulate a rotational temperature of 10 K. The cross section calculated for HCN shows significant differencesmore » with respect to the experimental one, and this is attributed to the need to consider non-adiabatic transitions. Ratios between the photodissociation rates of HCN and HNC under different ultraviolet radiation fields have been computed by renormalizing the rates to the experimental value. It is found that HNC is photodissociated faster than HCN by a factor of 2.2 for the local interstellar radiation field and 9.2 for the solar radiation field, at 1 au. We conclude that to properly describe the HNC/HCN abundance ratio in astronomical environments illuminated by an intense ultraviolet radiation field, it is necessary to use different photodissociation rates for each of the two isomers, which are obtained by integrating the product of the photodissociation cross sections and ultraviolet radiation field over the relevant wavelength range.« less

Beam Wave Considerations for Optical Link Budget Calculations

NASA Technical Reports Server (NTRS)

Manning, Robert M.

2016-01-01

The bounded beam wave nature of electromagnetic radiation emanating from a finite size aperture is considered for diffraction-based link power budget calculations for an optical communications system. Unlike at radio frequency wavelengths, diffraction effects are very important at optical wavelengths. In the general case, the situation cannot be modeled by supposing isotropic radiating antennas and employing the concept of effective isotropic radiated power. It is shown here, however, that these considerations are no more difficult to treat than spherical-wave isotopic based calculations. From first principles, a general expression governing the power transfer for a collimated beam wave is derived and from this are defined the three regions of near-field, first Fresnel zone, and far-field behavior. Corresponding equations for the power transfer are given for each region. It is shown that although the well-known linear expressions for power transfer in the far-field hold for all distances between source and receiver in the radio frequency case, nonlinear behavior within the first Fresnel zone must be accounted for in the optical case at 1550 nm with typical aperture sizes at source/receiver separations less that 100 km.

Online plasma calculator

NASA Astrophysics Data System (ADS)

Wisniewski, H.; Gourdain, P.-A.

2017-10-01

APOLLO is an online, Linux based plasma calculator. Users can input variables that correspond to their specific plasma, such as ion and electron densities, temperatures, and external magnetic fields. The system is based on a webserver where a FastCGI protocol computes key plasma parameters including frequencies, lengths, velocities, and dimensionless numbers. FastCGI was chosen to overcome security problems caused by JAVA-based plugins. The FastCGI also speeds up calculations over PHP based systems. APOLLO is built upon the WT library, which turns any web browser into a versatile, fast graphic user interface. All values with units are expressed in SI units except temperature, which is in electron-volts. SI units were chosen over cgs units because of the gradual shift to using SI units within the plasma community. APOLLO is intended to be a fast calculator that also provides the user with the proper equations used to calculate the plasma parameters. This system is intended to be used by undergraduates taking plasma courses as well as graduate students and researchers who need a quick reference calculation.

Measurement and tricubic interpolation of the magnetic field for the OLYMPUS experiment

NASA Astrophysics Data System (ADS)

Bernauer, J. C.; Diefenbach, J.; Elbakian, G.; Gavrilov, G.; Goerrissen, N.; Hasell, D. K.; Henderson, B. S.; Holler, Y.; Karyan, G.; Ludwig, J.; Marukyan, H.; Naryshkin, Y.; O'Connor, C.; Russell, R. L.; Schmidt, A.; Schneekloth, U.; Suvorov, K.; Veretennikov, D.

2016-07-01

The OLYMPUS experiment used a 0.3 T toroidal magnetic spectrometer to measure the momenta of outgoing charged particles. In order to accurately determine particle trajectories, knowledge of the magnetic field was needed throughout the spectrometer volume. For that purpose, the magnetic field was measured at over 36,000 positions using a three-dimensional Hall probe actuated by a system of translation tables. We used these field data to fit a numerical magnetic field model, which could be employed to calculate the magnetic field at any point in the spectrometer volume. Calculations with this model were computationally intensive; for analysis applications where speed was crucial, we pre-computed the magnetic field and its derivatives on an evenly spaced grid so that the field could be interpolated between grid points. We developed a spline-based interpolation scheme suitable for SIMD implementations, with a memory layout chosen to minimize space and optimize the cache behavior to quickly calculate field values. This scheme requires only one-eighth of the memory needed to store necessary coefficients compared with a previous scheme (Lekien and Marsden, 2005 [1]). This method was accurate for the vast majority of the spectrometer volume, though special fits and representations were needed to improve the accuracy close to the magnet coils and along the toroidal axis.

A systematic study of posterior cervical lymph node irradiation with electrons: Conventional versus customized planning.

PubMed

Jankowska, Petra J; Kong, Christine; Burke, Kevin; Harrington, Kevin J; Nutting, Christopher

2007-10-01

High dose irradiation of the posterior cervical lymph nodes usually employs applied electron fields to treat the target volume and maintain the spinal cord dose within tolerance. In the light of recent advances in elective lymph node localisation we investigated optimization of field shape and electron energy to treat this target volume. In this study, three sequential hypotheses were tested. Firstly, that customization of the electron fields based on the nodal PTV outlined gives better PTV coverage than conventional field delineation. Using the consensus guidelines, customization of the electron field shape was compared to conventional fields based on bony landmarks. Secondly, that selection of electron energy using DVHs for spinal cord and PTV improves the minimum dose to PTV. Electron dose-volume histograms (DVHs) for the PTV, spinal cord and para-vertebral muscles, were generated using the Monte Carlo electron algorithm. These DVHs were used to compare standard vs optimized electron energy calculations. Finally, that combination of field customization and electron energy optimization improves both the minimum and mean doses to PTV compared with current standard practice. Customized electron beam shaping based on the consensus guidelines led to fewer geographical misses than standard field shaping. Customized electron energy calculation led to higher minimum doses to the PTV. Overall, the customization of field shape and energy resulted in an improved mean dose to the PTV (92% vs 83% p=0.02) and a 27% improvement in the minimum dose delivered to the PTV (45% vs 18% p=0.0009). Optimization of electron field shape and beam energy based on current consensus guidelines led to significant improvement in PTV coverage and may reduce recurrence rates.

Cloud-based calculators for fast and reliable access to NOAA's geomagnetic field models

NASA Astrophysics Data System (ADS)

Woods, A.; Nair, M. C.; Boneh, N.; Chulliat, A.

2017-12-01

While the Global Positioning System (GPS) provides accurate point locations, it does not provide pointing directions. Therefore, the absolute directional information provided by the Earth's magnetic field is of primary importance for navigation and for the pointing of technical devices such as aircrafts, satellites and lately, mobile phones. The major magnetic sources that affect compass-based navigation are the Earth's core, its magnetized crust and the electric currents in the ionosphere and magnetosphere. NOAA/CIRES Geomagnetism (ngdc.noaa.gov/geomag/) group develops and distributes models that describe all these important sources to aid navigation. Our geomagnetic models are used in variety of platforms including airplanes, ships, submarines and smartphones. While the magnetic field from Earth's core can be described in relatively fewer parameters and is suitable for offline computation, the magnetic sources from Earth's crust, ionosphere and magnetosphere require either significant computational resources or real-time capabilities and are not suitable for offline calculation. This is especially important for small navigational devices or embedded systems, where computational resources are limited. Recognizing the need for a fast and reliable access to our geomagnetic field models, we developed cloud-based application program interfaces (APIs) for NOAA's ionospheric and magnetospheric magnetic field models. In this paper we will describe the need for reliable magnetic calculators, the challenges faced in running geomagnetic field models in the cloud in real-time and the feedback from our user community. We discuss lessons learned harvesting and validating the data which powers our cloud services, as well as our strategies for maintaining near real-time service, including load-balancing, real-time monitoring, and instance cloning. We will also briefly talk about the progress we achieved on NOAA's Big Earth Data Initiative (BEDI) funded project to develop API interface to our Enhanced Magnetic Model (EMM).

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

Saurov, A. N.; Bulyarskiy, S. V.; Risovaniy, V. D.

An analysis of available and promising developments is carried out in the field of power elements based on β decay. The possible fabrication technologies are described, and the efficiency of the power sources manufactured with them is calculated. The possibility of designing a self-charging supercapacitor based on carbon nanotubes is considered with the use of {sup 63}Ni and {sup 14}C isotopes, and theoretical calculation confirms the promising nature of this line of research.

Cross calibration of GF-1 satellite wide field of view sensor with Landsat 8 OLI and HJ-1A HSI

NASA Astrophysics Data System (ADS)

Liu, Li; Gao, Hailiang; Pan, Zhiqiang; Gu, Xingfa; Han, Qijin; Zhang, Xuewen

2018-01-01

This paper focuses on cross calibrating the GaoFen (GF-1) satellite wide field of view (WFV) sensor using the Landsat 8 Operational Land Imager (OLI) and HuanJing-1A (HJ-1A) hyperspectral imager (HSI) as reference sensors. Two methods are proposed to calculate the spectral band adjustment factor (SBAF). One is based on the HJ-1A HSI image and the other is based on ground-measured reflectance. However, the HSI image and ground-measured reflectance were measured at different dates, as the WFV and OLI imagers passed overhead. Three groups of regions of interest (ROIs) were chosen for cross calibration, based on different selection criteria. Cross-calibration gains with nonzero and zero offsets were both calculated. The results confirmed that the gains with zero offset were better, as they were more consistent over different groups of ROIs and SBAF calculation methods. The uncertainty of this cross calibration was analyzed, and the influence of SBAF was calculated based on different HSI images and ground reflectance spectra. The results showed that the uncertainty of SBAF was <3% for bands 1 to 3. Two other large uncertainties in this cross calibration were variation of atmosphere and low ground reflectance.

Theoretical calculation of coherent Laue-case conversion between x-rays and ALPs for an x-ray light-shining-through-a-wall experiment

NASA Astrophysics Data System (ADS)

Yamaji, T.; Yamazaki, T.; Tamasaku, K.; Namba, T.

2017-12-01

Single crystals have high atomic electric fields as much as 1 011 V /m , which correspond to magnetic fields of ˜103 T . These fields can be utilized to convert x-rays into axionlike particles (ALPs) coherently similar to x-ray diffraction. In this paper, we perform the first theoretical calculation of the Laue-case conversion in crystals based on the Darwin dynamical theory of x-ray diffraction. The calculation shows that the Laue-case conversion has longer interaction length than the Bragg case, and that ALPs in the keV range can be resonantly converted by tuning an incident angle of x-rays. ALPs with mass up to O (10 keV ) can be searched by light-shining-through-a-wall (LSW) experiments at synchrotron x-ray facilities.

Multi-GPU hybrid programming accelerated three-dimensional phase-field model in binary alloy

NASA Astrophysics Data System (ADS)

Zhu, Changsheng; Liu, Jieqiong; Zhu, Mingfang; Feng, Li

2018-03-01

In the process of dendritic growth simulation, the computational efficiency and the problem scales have extremely important influence on simulation efficiency of three-dimensional phase-field model. Thus, seeking for high performance calculation method to improve the computational efficiency and to expand the problem scales has a great significance to the research of microstructure of the material. A high performance calculation method based on MPI+CUDA hybrid programming model is introduced. Multi-GPU is used to implement quantitative numerical simulations of three-dimensional phase-field model in binary alloy under the condition of multi-physical processes coupling. The acceleration effect of different GPU nodes on different calculation scales is explored. On the foundation of multi-GPU calculation model that has been introduced, two optimization schemes, Non-blocking communication optimization and overlap of MPI and GPU computing optimization, are proposed. The results of two optimization schemes and basic multi-GPU model are compared. The calculation results show that the use of multi-GPU calculation model can improve the computational efficiency of three-dimensional phase-field obviously, which is 13 times to single GPU, and the problem scales have been expanded to 8193. The feasibility of two optimization schemes is shown, and the overlap of MPI and GPU computing optimization has better performance, which is 1.7 times to basic multi-GPU model, when 21 GPUs are used.

igun - A program for the simulation of positive ion extraction including magnetic fields

NASA Astrophysics Data System (ADS)

Becker, R.; Herrmannsfeldt, W. B.

1992-04-01

igun is a program for the simulation of positive ion extraction from plasmas. It is based on the well known program egun for the calculation of electron and ion trajectories in electron guns and lenses. The mathematical treatment of the plasma sheath is based on a simple analytical model, which provides a numerically stable calculation of the sheath potentials. In contrast to other ion extraction programs, igun is able to determine the extracted ion current in succeeding cycles of iteration by itself. However, it is also possible to set values of current, plasma density, or ion current density. Either axisymmetric or rectangular coordinates can be used, including axisymmetric or transverse magnetic fields.

Generalization techniques to reduce the number of volume elements for terrain effect calculations in fully analytical gravitational modelling

NASA Astrophysics Data System (ADS)

Benedek, Judit; Papp, Gábor; Kalmár, János

2018-04-01

Beyond rectangular prism polyhedron, as a discrete volume element, can also be used to model the density distribution inside 3D geological structures. The calculation of the closed formulae given for the gravitational potential and its higher-order derivatives, however, needs twice more runtime than that of the rectangular prism computations. Although the more detailed the better principle is generally accepted it is basically true only for errorless data. As soon as errors are present any forward gravitational calculation from the model is only a possible realization of the true force field on the significance level determined by the errors. So if one really considers the reliability of input data used in the calculations then sometimes the "less" can be equivalent to the "more" in statistical sense. As a consequence the processing time of the related complex formulae can be significantly reduced by the optimization of the number of volume elements based on the accuracy estimates of the input data. New algorithms are proposed to minimize the number of model elements defined both in local and in global coordinate systems. Common gravity field modelling programs generate optimized models for every computation points ( dynamic approach), whereas the static approach provides only one optimized model for all. Based on the static approach two different algorithms were developed. The grid-based algorithm starts with the maximum resolution polyhedral model defined by 3-3 points of each grid cell and generates a new polyhedral surface defined by points selected from the grid. The other algorithm is more general; it works also for irregularly distributed data (scattered points) connected by triangulation. Beyond the description of the optimization schemes some applications of these algorithms in regional and local gravity field modelling are presented too. The efficiency of the static approaches may provide even more than 90% reduction in computation time in favourable situation without the loss of reliability of the calculated gravity field parameters.

Numerical Calculation and Measurement of Nonlinear Acoustic Fields in Ultrasound Diagnosis

NASA Astrophysics Data System (ADS)

Kawagishi, Tetsuya; Saito, Shigemi; Mine, Yoshitaka

2002-05-01

In order to develop a tool for designing on the ultrasonic probe and its peripheral devices for tissue-harmonic-imaging systems, a study is carried out to compare the calculation and observation results of nonlinear acoustic fields for a diagnostic ultrasound system. The pulsed ultrasound with a center frequency of 2.5 MHz is emanated from a weakly focusing sector probe with a 6.5 mm aperture radius and a 50 mm focal length into an agar phantom with an attenuation coefficient of about 0.6 dB/cm/MHz or 1.2 dB/cm/MHz. The nonlinear acoustic field is measured using a needle-type hydrophone. The calculation is based on the Khokhlov-Zabolotskaya-Kuznetsov(KZK) equation which is modified so that the frequency dependence of the attenuation coefficient is the same as that in biological tissue. This equation is numerically solved with the implicit backward method employing the iterative method. The measured and calculated amplitude spectra show good agreement with each other.

Some computer graphical user interfaces in radiation therapy.

PubMed

Chow, James C L

2016-03-28

In this review, five graphical user interfaces (GUIs) used in radiation therapy practices and researches are introduced. They are: (1) the treatment time calculator, superficial X-ray treatment time calculator (SUPCALC) used in the superficial X-ray radiation therapy; (2) the monitor unit calculator, electron monitor unit calculator (EMUC) used in the electron radiation therapy; (3) the multileaf collimator machine file creator, sliding window intensity modulated radiotherapy (SWIMRT) used in generating fluence map for research and quality assurance in intensity modulated radiation therapy; (4) the treatment planning system, DOSCTP used in the calculation of 3D dose distribution using Monte Carlo simulation; and (5) the monitor unit calculator, photon beam monitor unit calculator (PMUC) used in photon beam radiation therapy. One common issue of these GUIs is that all user-friendly interfaces are linked to complex formulas and algorithms based on various theories, which do not have to be understood and noted by the user. In that case, user only needs to input the required information with help from graphical elements in order to produce desired results. SUPCALC is a superficial radiation treatment time calculator using the GUI technique to provide a convenient way for radiation therapist to calculate the treatment time, and keep a record for the skin cancer patient. EMUC is an electron monitor unit calculator for electron radiation therapy. Instead of doing hand calculation according to pre-determined dosimetric tables, clinical user needs only to input the required drawing of electron field in computer graphical file format, prescription dose, and beam parameters to EMUC to calculate the required monitor unit for the electron beam treatment. EMUC is based on a semi-experimental theory of sector-integration algorithm. SWIMRT is a multileaf collimator machine file creator to generate a fluence map produced by a medical linear accelerator. This machine file controls the multileaf collimator to deliver intensity modulated beams for a specific fluence map used in quality assurance or research. DOSCTP is a treatment planning system using the computed tomography images. Radiation beams (photon or electron) with different energies and field sizes produced by a linear accelerator can be placed in different positions to irradiate the tumour in the patient. DOSCTP is linked to a Monte Carlo simulation engine using the EGSnrc-based code, so that 3D dose distribution can be determined accurately for radiation therapy. Moreover, DOSCTP can be used for treatment planning of patient or small animal. PMUC is a GUI for calculation of the monitor unit based on the prescription dose of patient in photon beam radiation therapy. The calculation is based on dose corrections in changes of photon beam energy, treatment depth, field size, jaw position, beam axis, treatment distance and beam modifiers. All GUIs mentioned in this review were written either by the Microsoft Visual Basic.net or a MATLAB GUI development tool called GUIDE. In addition, all GUIs were verified and tested using measurements to ensure their accuracies were up to clinical acceptable levels for implementations.

Effect of molecular environment on the vibrational dynamics of pyrimidine bases as analysed by NIS, optical spectroscopy and quantum mechanical force fields

NASA Astrophysics Data System (ADS)

Ghomi, M.; Aamouche, A.; Cadioli, B.; Berthier, G.; Grajcar, L.; Baron, M. H.

1997-06-01

A complete set of vibrational spectra, obtained from several spectroscopic techniques, i.e. neutron inelastic scattering (NIS), Raman scattering and infrared absorption (IR), has been used in order to assign the vibrational modes of pyrimidine bases (uracil, thymine, cytosine) and their N-deuterated species. The spectra of solid and aqueous samples allowed us to analyse the effects of hydrogen bonding in crystal and in solution. In a first step, to assign the observed vibrational modes, we have resorted to harmonic quantum mechanical force field, calculated at SCF + MP2 level using double-zeta 6-31G and D95V basis sets with non-standard exponents for d-orbital polarisation functions. In order to improve the agreement between the experimental results obtained in condensed phases and the calculated ones based on isolated molecules, the molecular force field has been scaled. In a second step, to estimate the effect of intermolecular interactions on the vibrational dynamics of pyrimidine bases, we have undertaken additional calculations with the density functional theory (DFT) method using B3LYP functionals and polarised 6-31G basis sets. Two theoretical models have been considered: 1. a uracil embedded in a dielectric continuum ( ɛ = 78), and 2. a uracil H-bonded to two water molecules (through N1 and N3 atoms).

FLOW FIELD IN SUPERSONIC MIXED-COMPRESSION INLETS AT ANGLE OF ATTACK USING THE THREE DIMENSIONAL METHOD OF CHARACTERISTICS WITH DISCRETE SHOCK WAVE FITTING

NASA Technical Reports Server (NTRS)

Bishop, A. R.

1994-01-01

This computer program calculates the flow field in the supersonic portion of a mixed-compression aircraft inlet at non-zero angle of attack. This approach is based on the method of characteristics for steady three-dimensional flow. The results of this program agree with those produced by the two-dimensional method of characteristics when axisymmetric flow fields are calculated. Except in regions of high viscous interaction and boundary layer removal, the results agree well with experimental data obtained for threedimensional flow fields. The flow field in a variety of axisymmetric mixed compression inlets can be calculated using this program. The bow shock wave and the internal shock wave system are calculated using a discrete shock wave fitting procedure. The internal flow field can be calculated either with or without the discrete fitting of the internal shock wave system. The influence of molecular transport can be included in the calculation of the external flow about the forebody and in the calculation of the internal flow when internal shock waves are not discretely fitted. The viscous and thermal diffussion effects are included by treating them as correction terms in the method of characteristics procedure. Dynamic viscosity is represented by Sutherland's law and thermal conductivity is represented as a quadratic function of temperature. The thermodynamic model used is that of a thermally and calorically perfect gas. The program assumes that the cowl lip is contained in a constant plane and that the centerbody contour and cowl contour are smooth and have continuous first partial derivatives. This program cannot calculate subsonic flow, the external flow field if the bow shock wave does not exist entirely around the forebody, or the internal flow field if the bow flow field is injected into the annulus. Input to the program consists of parameters to control execution, to define the geometry, and the vehicle orientation. Output consists of a list of parameters used, solution planes, and a description of the shock waves. This program is written in FORTRAN IV for batch execution and has been implemented on a CDC 6000 series machine with a central memory requirement of 110K (octal) of 60 bit words when it is overlayed. This flow analysis program was developed in 1978.

New 2D diffraction model and its applications to terahertz parallel-plate waveguide power splitters

PubMed Central

Zhang, Fan; Song, Kaijun; Fan, Yong

2017-01-01

A two-dimensional (2D) diffraction model for the calculation of the diffraction field in 2D space and its applications to terahertz parallel-plate waveguide power splitters are proposed in this paper. Compared with the Huygens-Fresnel principle in three-dimensional (3D) space, the proposed model provides an approximate analytical expression to calculate the diffraction field in 2D space. The diffraction filed is regarded as the superposition integral in 2D space. The calculated results obtained from the proposed diffraction model agree well with the ones by software HFSS based on the element method (FEM). Based on the proposed 2D diffraction model, two parallel-plate waveguide power splitters are presented. The splitters consist of a transmitting horn antenna, reflectors, and a receiving antenna array. The reflector is cylindrical parabolic with superimposed surface relief to efficiently couple the transmitted wave into the receiving antenna array. The reflector is applied as computer-generated holograms to match the transformed field to the receiving antenna aperture field. The power splitters were optimized by a modified real-coded genetic algorithm. The computed results of the splitters agreed well with the ones obtained by software HFSS verify the novel design method for power splitter, which shows good applied prospects of the proposed 2D diffraction model. PMID:28181514

Investigation of Influence of Surface Nanoparticle on Emission Properties of Scandia-Doped Dispenser Cathodes

NASA Astrophysics Data System (ADS)

Zhang, Xizhu; Wang, Jinshu; Wang, Yiman; Liu, Wei; Zhou, Meiling; Gao, Zhiyuan

2013-06-01

The microstructure of a fully activated scandia doped dispenser (SDD) cathode has been studied by scanning electron microscope (SEM). The observation results display that nanoparticles appear at the growth steps and the surface of tungsten grains of the fully activated SDD cathode. To study the influence of the nanoparticles on the emission, the local electric field strengths around the nanoparticles have been calculated by Maxwell 2D code and Comsol. The calculation results show that the local electric field strengths are enhanced by 1.1 to 3.8 times to average value based on different model conditions. The highest field strength is about 1.54 × 105 V/cm at an average field strength of 40 KV/cm, which is related to a space-charge limited (SCL) current density of 100 A/cm2 in the experimental configuration. This implies the field strength is not high enough to cause field emission.

Calculation of susceptibility through multiple orientation sampling (COSMOS): a method for conditioning the inverse problem from measured magnetic field map to susceptibility source image in MRI.

PubMed

Liu, Tian; Spincemaille, Pascal; de Rochefort, Ludovic; Kressler, Bryan; Wang, Yi

2009-01-01

Magnetic susceptibility differs among tissues based on their contents of iron, calcium, contrast agent, and other molecular compositions. Susceptibility modifies the magnetic field detected in the MR signal phase. The determination of an arbitrary susceptibility distribution from the induced field shifts is a challenging, ill-posed inverse problem. A method called "calculation of susceptibility through multiple orientation sampling" (COSMOS) is proposed to stabilize this inverse problem. The field created by the susceptibility distribution is sampled at multiple orientations with respect to the polarization field, B(0), and the susceptibility map is reconstructed by weighted linear least squares to account for field noise and the signal void region. Numerical simulations and phantom and in vitro imaging validations demonstrated that COSMOS is a stable and precise approach to quantify a susceptibility distribution using MRI.

DFT calculations for anharmonic force field and spectroscopic constants of YC2 and its 13C isotopologues

NASA Astrophysics Data System (ADS)

Zhao, Yanliang; Wang, Meishan; Yang, Chuanlu; Ma, Xiaoguang; Li, Jing

2018-02-01

The construction of the complete third and the semi-diagonal quartic force fields including the anharmonicity of the ground state (X˜2A1) for yttrium dicarbide (YC2) is carried out employing the vibrational second-order perturbation theory (VPT2) in combination with the density functional theory (DFT). The equilibrium geometries optimization, anharmonic force field and vibrational spectroscopic constants of YC2 are calculated by B3LYP, B3PW91 and B3P86 methods. Aug-cc-pVnZ (n = D, T, Q) and cc-pVnZ-PP (n = D, T, Q) basis sets are chosen for C and Y atoms, respectively. The calculated geometry parameters of YC2 agree well with the corresponding experimental and previous theoretical results. The bonding characters of Ysbnd C2 or Csbnd C are discussed. Based on the optimized equilibrium geometries, the spectroscopic constants and anharmonic force field of YC2 are calculated. Comparing with the spectroscopic constants of YC2 derived from the experiment, the calculated results show that the B3PW91 and B3P86 methods are superior to B3LYP for YC2. The Coriolis coupling constants, cubic and quartic force constants of YC2 are reasonably predicted. Besides, the spectroscopic constants and anharmonic force field of Y13C2 (X˜2A1) and Y13CC (X˜2A‧) are calculated for the first time, which are expected to guide the high resolution experimental work for YC2 and its 13C isotopologues.

Independent Monte-Carlo dose calculation for MLC based CyberKnife radiotherapy

NASA Astrophysics Data System (ADS)

Mackeprang, P.-H.; Vuong, D.; Volken, W.; Henzen, D.; Schmidhalter, D.; Malthaner, M.; Mueller, S.; Frei, D.; Stampanoni, M. F. M.; Dal Pra, A.; Aebersold, D. M.; Fix, M. K.; Manser, P.

2018-01-01

This work aims to develop, implement and validate a Monte Carlo (MC)-based independent dose calculation (IDC) framework to perform patient-specific quality assurance (QA) for multi-leaf collimator (MLC)-based CyberKnife® (Accuray Inc., Sunnyvale, CA) treatment plans. The IDC framework uses an XML-format treatment plan as exported from the treatment planning system (TPS) and DICOM format patient CT data, an MC beam model using phase spaces, CyberKnife MLC beam modifier transport using the EGS++ class library, a beam sampling and coordinate transformation engine and dose scoring using DOSXYZnrc. The framework is validated against dose profiles and depth dose curves of single beams with varying field sizes in a water tank in units of cGy/Monitor Unit and against a 2D dose distribution of a full prostate treatment plan measured with Gafchromic EBT3 (Ashland Advanced Materials, Bridgewater, NJ) film in a homogeneous water-equivalent slab phantom. The film measurement is compared to IDC results by gamma analysis using 2% (global)/2 mm criteria. Further, the dose distribution of the clinical treatment plan in the patient CT is compared to TPS calculation by gamma analysis using the same criteria. Dose profiles from IDC calculation in a homogeneous water phantom agree within 2.3% of the global max dose or 1 mm distance to agreement to measurements for all except the smallest field size. Comparing the film measurement to calculated dose, 99.9% of all voxels pass gamma analysis, comparing dose calculated by the IDC framework to TPS calculated dose for the clinical prostate plan shows 99.0% passing rate. IDC calculated dose is found to be up to 5.6% lower than dose calculated by the TPS in this case near metal fiducial markers. An MC-based modular IDC framework was successfully developed, implemented and validated against measurements and is now available to perform patient-specific QA by IDC.

The rotational hysteresis losses in thin films with unidirectional magnetic anisotropy

NASA Astrophysics Data System (ADS)

Mucha, J. M.; Vatskichev, L.; Vatskicheva, M.

1992-03-01

Using the Planar Hall Effect (PHE) the rotational hysteresis losses in NiFeGe thin magnetic films were measured. The calculation of the critical field for magnetization and rotational hysteresis losses based on extended Stoner-Wohlfarth theory including an exchange magnetic field is given.

A meta-analysis of active video games on health outcomes among children and adolescents.

PubMed

Gao, Z; Chen, S; Pasco, D; Pope, Z

2015-09-01

This meta-analysis synthesizes current literature concerning the effects of active video games (AVGs) on children/adolescents' health-related outcomes. A total of 512 published studies on AVGs were located, and 35 articles were included based on the following criteria: (i) data-based research articles published in English between 1985 and 2015; (ii) studied some types of AVGs and related outcomes among children/adolescents and (iii) had at least one comparison within each study. Data were extracted to conduct comparisons for outcome measures in three separate categories: AVGs and sedentary behaviours, AVGs and laboratory-based exercise, and AVGs and field-based physical activity. Effect size for each entry was calculated with the Comprehensive Meta-Analysis software in 2015. Mean effect size (Hedge's g) and standard deviation were calculated for each comparison. Compared with sedentary behaviours, AVGs had a large effect on health outcomes. The effect sizes for physiological outcomes were marginal when comparing AVGs with laboratory-based exercises. The comparison between AVGs and field-based physical activity had null to moderate effect sizes. AVGs could yield equivalent health benefits to children/adolescents as laboratory-based exercise or field-based physical activity. Therefore, AVGs can be a good alternative for sedentary behaviour and addition to traditional physical activity and sports in children/adolescents. © 2015 World Obesity.

A prescribed wake rotor inflow and flow field prediction analysis, user's manual and technical approach

NASA Technical Reports Server (NTRS)

Egolf, T. A.; Landgrebe, A. J.

1982-01-01

A user's manual is provided which includes the technical approach for the Prescribed Wake Rotor Inflow and Flow Field Prediction Analysis. The analysis is used to provide the rotor wake induced velocities at the rotor blades for use in blade airloads and response analyses and to provide induced velocities at arbitrary field points such as at a tail surface. This analysis calculates the distribution of rotor wake induced velocities based on a prescribed wake model. Section operating conditions are prescribed from blade motion and controls determined by a separate blade response analysis. The analysis represents each blade by a segmented lifting line, and the rotor wake by discrete segmented trailing vortex filaments. Blade loading and circulation distributions are calculated based on blade element strip theory including the local induced velocity predicted by the numerical integration of the Biot-Savart Law applied to the vortex wake model.

A single molecule rectifier with strong push-pull coupling

NASA Astrophysics Data System (ADS)

Saraiva-Souza, Aldilene; Macedo de Souza, Fabricio; Aleixo, Vicente F. P.; Girão, Eduardo Costa; Filho, Josué Mendes; Meunier, Vincent; Sumpter, Bobby G.; Souza Filho, Antônio Gomes; Del Nero, Jordan

2008-11-01

We theoretically investigate the electronic charge transport in a molecular system composed of a donor group (dinitrobenzene) coupled to an acceptor group (dihydrophenazine) via a polyenic chain (unsaturated carbon bridge). Ab initio calculations based on the Hartree-Fock approximations are performed to investigate the distribution of electron states over the molecule in the presence of an external electric field. For small bridge lengths (n =0-3) we find a homogeneous distribution of the frontier molecular orbitals, while for n >3 a strong localization of the lowest unoccupied molecular orbital is found. The localized orbitals in between the donor and acceptor groups act as conduction channels when an external electric field is applied. We also calculate the rectification behavior of this system by evaluating the charge accumulated in the donor and acceptor groups as a function of the external electric field. Finally, we propose a phenomenological model based on nonequilibrium Green's function to rationalize the ab initio findings.

Analysis of space charge fields using the Lienard-Wiechert potential and the method of images during the photoemission of the electron beam from the cathode

NASA Astrophysics Data System (ADS)

Salah, Wa'el

2017-01-01

We present a numerical analysis of the space charge effect and the effect of image charge force on the cathode surface for a laser-driven RF-photocathode gun. In this numerical analysis, in the vicinity of the cathode surface, we used an analytical method based on Lienard-Weichert retarded potentials. The analytical method allows us to calculate longitudinal and radial electric fields, and the azimuth magnetic field due to both space charge effect and the effect of the image charge force. We calculate the electro-magnetic fields in the following two conditions for the "ELSA" photoinjector. The first condition is in the progress of photoemission, which corresponds to the inside of the emitted beam, and the second condition is at the end of the photoemission. The electromagnetic fields due to the space charge effect and the effect of the image charge force, and the sum of them, which corresponds to the global electro-magnetic fields, are shown. Based on these numerical results, we discussed the effects of the space charge and the image charge in the immediate vicinity of the cathode.

Measurement of lunar and planetary magnetic fields by reflection of low energy electrons

NASA Technical Reports Server (NTRS)

Anderson, K. A.; Lin, R. P.; Mcguire, R. E.; Mccoy, J. E.

1975-01-01

The paper describes the technique of planetary electron reflection magnetometry (PERM), a method for measuring the magnitude, direction, and scale size of magnetic fields near the surface of the moon and other planetary bodies with weak and small-scale-size surface fields. It is noted that the PERM technique is based on the ability of magnetic fields to reflect charged particles. A qualitative account of the implementation of the technique is presented along with some results obtained by the Apollo 15 and 16 Particles and Fields subsatellites. The quantitative aspects of PERM are treated by examining solutions to the equation of motion of a charged particle in a magnetic field, computing reflection coefficients on the basis of trajectory calculations, and determining the direction of the lunar surface magnetic field. The sensitivity of the PERM technique is calculated, and effects of lunar electric fields and spacecraft potentials on the measurements are described. Extension of the technique to Mars and Venus is discussed.

Examination of the semi-automatic calculation technique of vegetation cover rate by digital camera images.

NASA Astrophysics Data System (ADS)

Takemine, S.; Rikimaru, A.; Takahashi, K.

The rice is one of the staple foods in the world High quality rice production requires periodically collecting rice growth data to control the growth of rice The height of plant the number of stem the color of leaf is well known parameters to indicate rice growth Rice growth diagnosis method based on these parameters is used operationally in Japan although collecting these parameters by field survey needs a lot of labor and time Recently a laborsaving method for rice growth diagnosis is proposed which is based on vegetation cover rate of rice Vegetation cover rate of rice is calculated based on discriminating rice plant areas in a digital camera image which is photographed in nadir direction Discrimination of rice plant areas in the image was done by the automatic binarization processing However in the case of vegetation cover rate calculation method depending on the automatic binarization process there is a possibility to decrease vegetation cover rate against growth of rice In this paper a calculation method of vegetation cover rate was proposed which based on the automatic binarization process and referred to the growth hysteresis information For several images obtained by field survey during rice growing season vegetation cover rate was calculated by the conventional automatic binarization processing and the proposed method respectively And vegetation cover rate of both methods was compared with reference value obtained by visual interpretation As a result of comparison the accuracy of discriminating rice plant areas was increased by the proposed

The effect of the electron–phonon interaction on reverse currents of GaAs-based p–n junctions

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

Zhukov, A. V., E-mail: ZhukovAndreyV@mail.ru

An algorithm for calculating the parameters of the electron–phonon interaction of the EL2 trap has been developed and implemented based on the example of GaAs. Using the obtained parameters, the field dependences of the probabilities of nonradiative transitions from the trap and reverse currents of the GaAs p–n junctions are calculated, which are in good agreement with the experimental data.

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.

Impact of gyro-motion and sheath acceleration on the flux distribution on rough surfaces

NASA Astrophysics Data System (ADS)

Schmid, K.; Mayer, M.; Adelhelm, C.; Balden, M.; Lindig, S.; ASDEX Upgrade Team

2010-10-01

As was already observed experimentally, the erosion of tungsten (W) coated graphite (C) tiles in ASDEX-Upgrade (AUG) exhibits regular erosion patterns on the micrometre rough surfaces whose origin is not fully understood: surfaces inclined towards the magnetic field direction show strong net W erosion while surfaces facing away from the magnetic field are shadowed from erosion and may even exhibit net W deposition. This paper presents a model which explains the observed erosion/deposition pattern. It is based on the calculation of ion trajectories dropping through the plasma sheath region to the rough surface with combined magnetic and electrical fields. The surface topography used in the calculations is taken from atomic force microscope measurement of real AUG tiles. The calculated erosion patterns are directly compared with secondary electron microscopy images of the erosion zones from the same location. The erosion on surfaces inclined towards the magnetic field is due to ions from the bulk plasma which enter the sheath gyrating along the magnetic field lines, while the deposition of W on surfaces facing away from the magnetic field is due to promptly re-deposited W that is ionized still within the magnetic pre-sheath.

Self-Consistent Superthermal Electron Effects on Plasmaspheric Refilling

NASA Technical Reports Server (NTRS)

Liemohn, M. W.; Khazanov, G. V.; Moore, T. E.; Guiter, S. M.

1997-01-01

The effects of self-consistently including superthermal electrons in the definition of the ambipolar electric field are investigated for the case of plasmaspheric refilling after a geomagnetic storm. By using the total electron population in the hydrodynamic equations, a method for incorporating superthermal electron parameters in the electric field and electron temperature calculation is developed. Also, the ambipolar electric field is included in the kinetic equation for the superthermal electrons through a change of variables using the total energy and the first adiabatic invariant. Calculations based on these changes are performed by coupling time-dependent models of the thermal plasma and superthermal electrons. Results from this treatment of the electric field and the self-consistent development of the solution are discussed in detail. Specifically, there is a decreased thermal electron density in the plasmasphere during the first few minutes of refilling, a slightly accelerated proton shock front, and a decreased superthermal electron flux due to the deceleration by the electric field. The timescales of plasmaspheric refilling are discussed and determined to be somewhat shorter than previously calculated for the thermal plasma and superthermal electron population due to the effects of the field-aligned potential.

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

PubMed

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

2014-05-01

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

Development of An Epi-thermal Neutron Field for Fundamental Researches for BNCT with A DT Neutron Source

NASA Astrophysics Data System (ADS)

Osawa, Yuta; Imoto, Shoichi; Kusaka, Sachie; Sato, Fuminobu; Tanoshita, Masahiro; Murata, Isao

2017-09-01

Boron Neutron Capture Therapy (BNCT) is known to be a new promising cancer therapy suppressing influence against normal cells. In Japan, Accelerator Based Neutron Sources (ABNS) are being developed for BNCT. For the spread of ABNS based BNCT, we should characterize the neutron field beforehand. For this purpose, we have been developing a low-energy neutron spectrometer based on 3He position sensitive proportional counter. In this study, a new intense epi-thermal neutron field was developed with a DT neutron source for verification of validity of the spectrometer. After the development, the neutron field characteristics were experimentally evaluated by using activation foils. As a result, we confirmed that an epi-thermal neutron field was successfully developed suppressing fast neutrons substantially. Thereafter, the neutron spectrometer was verified experimentally. In the verification, although a measured detection depth distribution agreed well with the calculated distribution by MCNP, the unfolded spectrum was significantly different from the calculated neutron spectrum due to contribution of the side neutron incidence. Therefore, we designed a new neutron collimator consisting of a polyethylene pre-collimator and boron carbide neutron absorber and confirmed numerically that it could suppress the side incident neutrons and shape the neutron flux to be like a pencil beam.

Calculation of surface potentials at the silica–water interface using molecular dynamics: Challenges and opportunities

NASA Astrophysics Data System (ADS)

Lowe, Benjamin M.; Skylaris, Chris-Kriton; Green, Nicolas G.; Shibuta, Yasushi; Sakata, Toshiya

2018-04-01

Continuum-based methods are important in calculating electrostatic properties of interfacial systems such as the electric field and surface potential but are incapable of providing sufficient insight into a range of fundamentally and technologically important phenomena which occur at atomistic length-scales. In this work a molecular dynamics methodology is presented for interfacial electric field and potential calculations. The silica–water interface was chosen as an example system, which is highly relevant for understanding the response of field-effect transistors sensors (FET sensors). Detailed validation work is presented, followed by the simulated surface charge/surface potential relationship. This showed good agreement with experiment at low surface charge density but at high surface charge density the results highlighted challenges presented by an atomistic definition of the surface potential. This methodology will be used to investigate the effect of surface morphology and biomolecule addition; both factors which are challenging using conventional continuum models.

Effective lattice Hamiltonian for monolayer tin disulfide: Tailoring electronic structure with electric and magnetic fields

NASA Astrophysics Data System (ADS)

Yu, Jin; van Veen, Edo; Katsnelson, Mikhail I.; Yuan, Shengjun

2018-06-01

The electronic properties of monolayer tin dilsulfide (ML -Sn S2 ), a recently synthesized metal dichalcogenide, are studied by a combination of first-principles calculations and tight-binding (TB) approximation. An effective lattice Hamiltonian based on six hybrid s p -like orbitals with trigonal rotation symmetry are proposed to calculate the band structure and density of states for ML -Sn S2 , which demonstrates good quantitative agreement with relativistic density-functional-theory calculations in a wide energy range. We show that the proposed TB model can be easily applied to the case of an external electric field, yielding results consistent with those obtained from full Hamiltonian results. In the presence of a perpendicular magnetic field, highly degenerate equidistant Landau levels are obtained, showing typical two-dimensional electron gas behavior. Thus, the proposed TB model provides a simple way in describing properties in ML -Sn S2 .

Dynamo generation of magnetic field in the white dwarf GD 358

NASA Technical Reports Server (NTRS)

Markiel, J. Andrew; Thomas, John H.; Van Horn, H. M.

1994-01-01

On the basis of Whole Earth Telescope observations of the g-mode oscillation spectrum of the white dwarf GD 358, Winget et al. find evidence for significant differential rotation and for a time-varying magnetic field concentrated in the surface layers of this star. Here we argue on theoretical grounds that this magnetic field is produced by an alpha omega dynamo operating in the lower part of a surface convection zone in GD 358. Our argument is based on numerical solutions of the nonlinear, local dynamo equations of Robinson & Durney, with specific parameters based on our detailed models of white-dwarf convective envelopes, and universal constants determined by a calibration with the the Sun's dynamo. The calculations suggest a dynamo cycle period of about 6 years for the fundamental mode, and periods as short as 1 year for the higher-order modes that are expected to dominate in view of the large dynamo number we estimate for GD 358. These dynamo periods are consistent with the changes in the magnetic field of GD 358 over the span of 1 month inferred by Winget et. al. from their observations. Our calculations also suggest a peak dynamo magnetic field strength at the base of the surface convection zone of about 1800 G, which is consistent with the field strength inferred from the observations.

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials.

PubMed

Olsen, Jógvan Magnus Haugaard; List, Nanna Holmgaard; Kristensen, Kasper; Kongsted, Jacob

2015-04-14

Quantum-mechanical embedding methods have in recent years gained significant interest and may now be applied to predict a wide range of molecular properties calculated at different levels of theory. To reach a high level of accuracy in embedding methods, both the electronic structure model of the active region and the embedding potential need to be of sufficiently high quality. In fact, failures in quantum mechanics/molecular mechanics (QM/MM)-based embedding methods have often been associated with the QM/MM methodology itself; however, in many cases the reason for such failures is due to the use of an inaccurate embedding potential. In this paper, we investigate in detail the quality of the electronic component of embedding potentials designed for calculations on protein biostructures. We show that very accurate explicitly polarizable embedding potentials may be efficiently designed using fragmentation strategies combined with single-fragment ab initio calculations. In fact, due to the self-interaction error in Kohn-Sham density functional theory (KS-DFT), use of large full-structure quantum-mechanical calculations based on conventional (hybrid) functionals leads to less accurate embedding potentials than fragment-based approaches. We also find that standard protein force fields yield poor embedding potentials, and it is therefore not advisable to use such force fields in general QM/MM-type calculations of molecular properties other than energies and structures.

The Photodissociation of HCN and HNC: Effects on the HNC/HCN Abundance Ratio in the Interstellar Medium

NASA Astrophysics Data System (ADS)

Aguado, Alfredo; Roncero, Octavio; Zanchet, Alexandre; Agúndez, Marcelino; Cernicharo, José

2017-03-01

The impact of the photodissociation of HCN and HNC isomers is analyzed in different astrophysical environments. For this purpose, the individual photodissociation cross sections of HCN and HNC isomers have been calculated in the 7-13.6 eV photon energy range for a temperature of 10 K. These calculations are based on the ab initio calculation of three-dimensional adiabatic potential energy surfaces of the 21 lower electronic states. The cross sections are then obtained using a quantum wave packet calculation of the rotational transitions needed to simulate a rotational temperature of 10 K. The cross section calculated for HCN shows significant differences with respect to the experimental one, and this is attributed to the need to consider non-adiabatic transitions. Ratios between the photodissociation rates of HCN and HNC under different ultraviolet radiation fields have been computed by renormalizing the rates to the experimental value. It is found that HNC is photodissociated faster than HCN by a factor of 2.2 for the local interstellar radiation field and 9.2 for the solar radiation field, at 1 au. We conclude that to properly describe the HNC/HCN abundance ratio in astronomical environments illuminated by an intense ultraviolet radiation field, it is necessary to use different photodissociation rates for each of the two isomers, which are obtained by integrating the product of the photodissociation cross sections and ultraviolet radiation field over the relevant wavelength range.

Neutrino oscillation processes in a quantum-field-theoretical approach

NASA Astrophysics Data System (ADS)

Egorov, Vadim O.; Volobuev, Igor P.

2018-05-01

It is shown that neutrino oscillation processes can be consistently described in the framework of quantum field theory using only the plane wave states of the particles. Namely, the oscillating electron survival probabilities in experiments with neutrino detection by charged-current and neutral-current interactions are calculated in the quantum field-theoretical approach to neutrino oscillations based on a modification of the Feynman propagator in the momentum representation. The approach is most similar to the standard Feynman diagram technique. It is found that the oscillating distance-dependent probabilities of detecting an electron in experiments with neutrino detection by charged-current and neutral-current interactions exactly coincide with the corresponding probabilities calculated in the standard approach.

The argon nuclear quadrupole moments

NASA Astrophysics Data System (ADS)

Sundholm, Dage; Pyykkö, Pekka

2018-07-01

New standard values -116(2) mb and 76(3) mb are suggested for the nuclear quadrupole moments (Q) of the 39Ar and 37Ar nuclei, respectively. The Q values were obtained by combining optical measurements of the quadrupole coupling constant (B or eqQ/h) of the 3s23p54s[3/2]2 (3Po) and 3s23p54p[5/2]3 (3De) states of argon with large scale numerical complete active space self-consistent field and restricted active space self-consistent field calculations of the electric field gradient at the nucleus (q) using the LUCAS code, which is a finite-element based multiconfiguration Hartree-Fock program for atomic structure calculations.

Modeling of a multileaf collimator

NASA Astrophysics Data System (ADS)

Kim, Siyong

A comprehensive physics model of a multileaf collimator (MLC) field for treatment planning was developed. Specifically, an MLC user interface module that includes a geometric optimization tool and a general method of in- air output factor calculation were developed. An automatic tool for optimization of MLC conformation is needed to realize the potential benefits of MLC. It is also necessary that a radiation therapy treatment planning (RTTP) system is capable of modeling MLC completely. An MLC geometric optimization and user interface module was developed. The planning time has been reduced significantly by incorporating the MLC module into the main RTTP system, Radiation Oncology Computer System (ROCS). The dosimetric parameter that has the most profound effect on the accuracy of the dose delivered with an MLC is the change in the in-air output factor that occurs with field shaping. It has been reported that the conventional method of calculating an in-air output factor cannot be used for MLC shaped fields accurately. Therefore, it is necessary to develop algorithms that allow accurate calculation of the in-air output factor. A generalized solution for an in-air output factor calculation was developed. Three major contributors of scatter to the in-air output-flattening filter, wedge, and tertiary collimator-were considered separately. By virtue of a field mapping method, in which a source plane field determined by detector's eye view is mapped into a detector plane field, no additional dosimetric data acquisition other than the standard data set for a range of square fields is required for the calculation of head scatter. Comparisons of in-air output factors between calculated and measured values show a good agreement for both open and wedge fields. For rectangular fields, a simple equivalent square formula was derived based on the configuration of a linear accelerator treatment head. This method predicts in-air output to within 1% accuracy. A two-effective-source algorithm was developed to account for the effect of source to detector distance on in-air output for wedge fields. Two effective sources, one for head scatter and the other for wedge scatter, were dealt with independently. Calculations provided less than 1% difference of in-air output factors from measurements. This approach offers the best comprehensive accuracy in radiation delivery with field shapes defined using MLC. This generalized model works equally well with fields shaped by any type of tertiary collimator and have the necessary framework to extend its application to intensity modulated radiation therapy.

Digital holographic tomography based on spectral interferometry.

PubMed

Yu, Lingfeng; Chen, Zhongping

2007-10-15

A digital holographic tomography system has been developed with the use of an inexpensive broadband light source and a fiber-based spectral interferometer. Multiple synthesized holograms (or object wave fields) of different wavelengths are obtained by transversely scanning a probe beam. The acquisition speed is improved compared with conventional wavelength-scanning digital holographic systems. The optical field of a volume around the object location is calculated by numerical diffraction from each synthesized hologram, and all such field volumes are numerically superposed to create the three-dimensional tomographic image. Experiments were performed to demonstrate the idea.

Effect of dc field on ac-loss peak in a commercial Bi:2223/Ag tape

NASA Astrophysics Data System (ADS)

Öztürk, Ali; Düzgün, İbrahim; Çelebi, Selahattin

2017-12-01

Measurements of the ac susceptibility in a commercial Bi:2223/Ag tape for some different ac magnetic field amplitudes, Hac, in the presence of bias magnetic field Hdc directed along Hac are reported. It is found that the peak values of the imaginary component of ac susceptibility χ″max versus Hac trace a valley for the orientation where applied field Ha perpendicular to wide face of the tape total. We note that the observation of the valley depends on various parameters such as field dependence parameter n in the critical current density, in the simple power law expression jc = α(T)/Bn, choice of the bias field Hdc together with selected ac field amplitudes Hac, and dimension and geometry of sample studied. Our calculations based on critical state model with jc = α(1 - T/Tcm)p/Bn using the fitting parameters of n = 0.25, p = 2.2, Tcm = 108 K gives quite good results to compare the experimental and calculated curves.

SU-E-T-353: Verification of Water Equivalent Thickness (WET) and Water Equivalent Spreadness (WES) of Proton Beam

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

Demez, N; Lee, T; Keppel, Cynthia

Purpose: To verify calculated water equivalent thickness (WET) and water equivalent spreadness (WES) in various tissue equivalent media for proton therapy Methods: Water equivalent thicknesses (WET) of tissue equivalent materials have been calculated using the Bragg-Kleeman rule. Lateral spreadness and fluence reduction of proton beams both in those media were calculated using proton loss model (PLM) algorithm. In addition, we calculated lateral spreadness ratios with respect to that in water at the same WET depth and so the WES was defined. The WETs of those media for different proton beam energies were measured using MLIC (Multi-Layered Ionization Chamber). Also, fluencemore » and field sizes in those materials of various thicknesses were measured with ionization chambers and films Results: Calculated WETs are in agreement with measured WETs within 0.5%. We found that water equivalent spreadness (WES) is constant and the fluence and field size measurements verify that fluence can be estimated using the concept of WES. Conclusions: Calculation of WET based on the Bragg-Kleeman rule as well as the constant WES of proton beams for tissue equivalent phantoms can be used to predict fluence and field sizes at the depths of interest both in tissue equivalent media accurately for clinically available protonenergies.« less

LANL* V1.0: a radiation belt drift shell model suitable for real-time and reanalysis applications

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

Koller, Josep; Reeves, Geoffrey D; Friedel, Reiner H W

2008-01-01

Space weather modeling, forecasts, and predictions, especially for the radiation belts in the inner magnetosphere, require detailed information about the Earth's magnetic field. Results depend on the magnetic field model and the L* (pron. L-star) values which are used to describe particle drift shells. Space wather models require integrating particle motions along trajectories that encircle the Earth. Numerical integration typically takes on the order of 10{sup 5} calls to a magnetic field model which makes the L* calculations very slow, in particular when using a dynamic and more accurate magnetic field model. Researchers currently tend to pick simplistic models overmore » more accurate ones but also risking large inaccuracies and even wrong conclusions. For example, magnetic field models affect the calculation of electron phase space density by applying adiabatic invariants including the drift shell value L*. We present here a new method using a surrogate model based on a neural network technique to replace the time consuming L* calculations made with modern magnetic field models. The advantage of surrogate models (or meta-models) is that they can compute the same output in a fraction of the time while adding only a marginal error. Our drift shell model LANL* (Los Alamos National Lab L-star) is based on L* calculation using the TSK03 model. The surrogate model has currently been tested and validated only for geosynchronous regions but the method is generally applicable to any satellite orbit. Computations with the new model are several million times faster compared to the standard integration method while adding less than 1% error. Currently, real-time applications for forecasting and even nowcasting inner magnetospheric space weather is limited partly due to the long computing time of accurate L* values. Without them, real-time applications are limited in accuracy. Reanalysis application of past conditions in the inner magnetosphere are used to understand physical processes and their effect. Without sufficiently accurate L* values, the interpretation of reanalysis results becomes difficult and uncertain. However, with a method that can calculate accurate L* values orders of magnitude faster, analyzing whole solar cycles worth of data suddenly becomes feasible.« less

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.

Percentage depth dose calculation accuracy of model based algorithms in high energy photon small fields through heterogeneous media and comparison with plastic scintillator dosimetry

PubMed Central

Mani, Ganesh Kadirampatti; Karunakaran, Kaviarasu

2016-01-01

Small fields smaller than 4×4 cm2 are used in stereotactic and conformal treatments where heterogeneity is normally present. Since dose calculation accuracy in both small fields and heterogeneity often involves more discrepancy, algorithms used by treatment planning systems (TPS) should be evaluated for achieving better treatment results. This report aims at evaluating accuracy of four model‐based algorithms, X‐ray Voxel Monte Carlo (XVMC) from Monaco, Superposition (SP) from CMS‐Xio, AcurosXB (AXB) and analytical anisotropic algorithm (AAA) from Eclipse are tested against the measurement. Measurements are done using Exradin W1 plastic scintillator in Solid Water phantom with heterogeneities like air, lung, bone, and aluminum, irradiated with 6 and 15 MV photons of square field size ranging from 1 to 4 cm2. Each heterogeneity is introduced individually at two different depths from depth‐of‐dose maximum (Dmax), one setup being nearer and another farther from the Dmax. The central axis percentage depth‐dose (CADD) curve for each setup is measured separately and compared with the TPS algorithm calculated for the same setup. The percentage normalized root mean squared deviation (%NRMSD) is calculated, which represents the whole CADD curve's deviation against the measured. It is found that for air and lung heterogeneity, for both 6 and 15 MV, all algorithms show maximum deviation for field size 1×1 cm2 and gradually reduce when field size increases, except for AAA. For aluminum and bone, all algorithms' deviations are less for 15 MV irrespective of setup. In all heterogeneity setups, 1×1 cm2 field showed maximum deviation, except in 6 MV bone setup. All algorithms in the study, irrespective of energy and field size, when any heterogeneity is nearer to Dmax, the dose deviation is higher compared to the same heterogeneity far from the Dmax. Also, all algorithms show maximum deviation in lower‐density materials compared to high‐density materials. PACS numbers: 87.53.Bn, 87.53.kn, 87.56.bd, 87.55.Kd, 87.56.jf PMID:26894345

SU-F-BRD-08: A Novel Technique to Derive a Clinically-Acceptable Beam Model for Proton Pencil-Beam Scanning in a Commercial Treatment Planning System

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

Scholey, J. E.; Lin, L.; Ainsley, C. G.

2015-06-15

Purpose: To evaluate the accuracy and limitations of a commercially-available treatment planning system’s (TPS’s) dose calculation algorithm for proton pencil-beam scanning (PBS) and present a novel technique to efficiently derive a clinically-acceptable beam model. Methods: In-air fluence profiles of PBS spots were modeled in the TPS alternately as single-(SG) and double-Gaussian (DG) functions, based on fits to commissioning data. Uniform-fluence, single-energy-layer square fields of various sizes and energies were calculated with both beam models and delivered to water. Dose was measured at several depths. Motivated by observed discrepancies in measured-versus-calculated dose comparisons, a third model was constructed based on double-Gaussianmore » parameters contrived through a novel technique developed to minimize these differences (DGC). Eleven cuboid-dose-distribution-shaped fields with varying range/modulation and field size were subsequently generated in the TPS, using each of the three beam models described, and delivered to water. Dose was measured at the middle of each spread-out Bragg peak. Results: For energies <160 MeV, the DG model fit square-field measurements to <2% at all depths, while the SG model could disagree by >6%. For energies >160 MeV, both SG and DG models fit square-field measurements to <1% at <4 cm depth, but could exceed 6% deeper. By comparison, disagreement with the DGC model was always <3%. For the cuboid plans, calculation-versus-measured percent dose differences exceeded 7% for the SG model, being larger for smaller fields. The DG model showed <3% disagreement for all field sizes in shorter-range beams, although >5% differences for smaller fields persisted in longer-range beams. In contrast, the DGC model predicted measurements to <2% for all beams. Conclusion: Neither the TPS’s SG nor DG models, employed as intended, are ideally suited for routine clinical use. However, via a novel technique to be presented, its DG model can be tuned judiciously to yield acceptable results.« less

Trigram-based algorithms for OCR result correction

NASA Astrophysics Data System (ADS)

Bulatov, Konstantin; Manzhikov, Temudzhin; Slavin, Oleg; Faradjev, Igor; Janiszewski, Igor

2017-03-01

In this paper we consider a task of improving optical character recognition (OCR) results of document fields on low-quality and average-quality images using N-gram models. Cyrillic fields of Russian Federation internal passport are analyzed as an example. Two approaches are presented: the first one is based on hypothesis of dependence of a symbol from two adjacent symbols and the second is based on calculation of marginal distributions and Bayesian networks computation. A comparison of the algorithms and experimental results within a real document OCR system are presented, it's showed that the document field OCR accuracy can be improved by more than 6% for low-quality images.

Some computer graphical user interfaces in radiation therapy

PubMed Central

Chow, James C L

2016-01-01

In this review, five graphical user interfaces (GUIs) used in radiation therapy practices and researches are introduced. They are: (1) the treatment time calculator, superficial X-ray treatment time calculator (SUPCALC) used in the superficial X-ray radiation therapy; (2) the monitor unit calculator, electron monitor unit calculator (EMUC) used in the electron radiation therapy; (3) the multileaf collimator machine file creator, sliding window intensity modulated radiotherapy (SWIMRT) used in generating fluence map for research and quality assurance in intensity modulated radiation therapy; (4) the treatment planning system, DOSCTP used in the calculation of 3D dose distribution using Monte Carlo simulation; and (5) the monitor unit calculator, photon beam monitor unit calculator (PMUC) used in photon beam radiation therapy. One common issue of these GUIs is that all user-friendly interfaces are linked to complex formulas and algorithms based on various theories, which do not have to be understood and noted by the user. In that case, user only needs to input the required information with help from graphical elements in order to produce desired results. SUPCALC is a superficial radiation treatment time calculator using the GUI technique to provide a convenient way for radiation therapist to calculate the treatment time, and keep a record for the skin cancer patient. EMUC is an electron monitor unit calculator for electron radiation therapy. Instead of doing hand calculation according to pre-determined dosimetric tables, clinical user needs only to input the required drawing of electron field in computer graphical file format, prescription dose, and beam parameters to EMUC to calculate the required monitor unit for the electron beam treatment. EMUC is based on a semi-experimental theory of sector-integration algorithm. SWIMRT is a multileaf collimator machine file creator to generate a fluence map produced by a medical linear accelerator. This machine file controls the multileaf collimator to deliver intensity modulated beams for a specific fluence map used in quality assurance or research. DOSCTP is a treatment planning system using the computed tomography images. Radiation beams (photon or electron) with different energies and field sizes produced by a linear accelerator can be placed in different positions to irradiate the tumour in the patient. DOSCTP is linked to a Monte Carlo simulation engine using the EGSnrc-based code, so that 3D dose distribution can be determined accurately for radiation therapy. Moreover, DOSCTP can be used for treatment planning of patient or small animal. PMUC is a GUI for calculation of the monitor unit based on the prescription dose of patient in photon beam radiation therapy. The calculation is based on dose corrections in changes of photon beam energy, treatment depth, field size, jaw position, beam axis, treatment distance and beam modifiers. All GUIs mentioned in this review were written either by the Microsoft Visual Basic.net or a MATLAB GUI development tool called GUIDE. In addition, all GUIs were verified and tested using measurements to ensure their accuracies were up to clinical acceptable levels for implementations. PMID:27027225

PEM-West trajectory climatology and photochemical model sensitivity study prepared using retrospective meteorological data

NASA Technical Reports Server (NTRS)

Merrill, John T.; Rodriguez, Jose M.

1991-01-01

Trajectory and photochemical model calculations based on retrospective meteorological data for the operations areas of the NASA Pacific Exploratory Mission (PEM)-West mission are summarized. The trajectory climatology discussed here is intended to provide guidance for flight planning and initial data interpretation during the field phase of the expedition by indicating the most probable path air parcels are likely to take to reach various points in the area. The photochemical model calculations which are discussed indicate the sensitivity of the chemical environment to various initial chemical concentrations and to conditions along the trajectory. In the post-expedition analysis these calculations will be used to provide a climatological context for the meteorological conditions which are encountered in the field.

Rapid calculation of acoustic fields from arbitrary continuous-wave sources.

PubMed

Treeby, Bradley E; Budisky, Jakub; Wise, Elliott S; Jaros, Jiri; Cox, B T

2018-01-01

A Green's function solution is derived for calculating the acoustic field generated by phased array transducers of arbitrary shape when driven by a single frequency continuous wave excitation with spatially varying amplitude and phase. The solution is based on the Green's function for the homogeneous wave equation expressed in the spatial frequency domain or k-space. The temporal convolution integral is solved analytically, and the remaining integrals are expressed in the form of the spatial Fourier transform. This allows the acoustic pressure for all spatial positions to be calculated in a single step using two fast Fourier transforms. The model is demonstrated through several numerical examples, including single element rectangular and spherically focused bowl transducers, and multi-element linear and hemispherical arrays.

A point kernel algorithm for microbeam radiation therapy

NASA Astrophysics Data System (ADS)

Debus, Charlotte; Oelfke, Uwe; Bartzsch, Stefan

2017-11-01

Microbeam radiation therapy (MRT) is a treatment approach in radiation therapy where the treatment field is spatially fractionated into arrays of a few tens of micrometre wide planar beams of unusually high peak doses separated by low dose regions of several hundred micrometre width. In preclinical studies, this treatment approach has proven to spare normal tissue more effectively than conventional radiation therapy, while being equally efficient in tumour control. So far dose calculations in MRT, a prerequisite for future clinical applications are based on Monte Carlo simulations. However, they are computationally expensive, since scoring volumes have to be small. In this article a kernel based dose calculation algorithm is presented that splits the calculation into photon and electron mediated energy transport, and performs the calculation of peak and valley doses in typical MRT treatment fields within a few minutes. Kernels are analytically calculated depending on the energy spectrum and material composition. In various homogeneous materials peak, valley doses and microbeam profiles are calculated and compared to Monte Carlo simulations. For a microbeam exposure of an anthropomorphic head phantom calculated dose values are compared to measurements and Monte Carlo calculations. Except for regions close to material interfaces calculated peak dose values match Monte Carlo results within 4% and valley dose values within 8% deviation. No significant differences are observed between profiles calculated by the kernel algorithm and Monte Carlo simulations. Measurements in the head phantom agree within 4% in the peak and within 10% in the valley region. The presented algorithm is attached to the treatment planning platform VIRTUOS. It was and is used for dose calculations in preclinical and pet-clinical trials at the biomedical beamline ID17 of the European synchrotron radiation facility in Grenoble, France.

[Supercomputer investigation of the protein-ligand system low-energy minima].

PubMed

Oferkin, I V; Sulimov, A V; Katkova, E V; Kutov, D K; Grigoriev, F V; Kondakova, O A; Sulimov, V B

2015-01-01

The accuracy of the protein-ligand binding energy calculations and ligand positioning is strongly influenced by the choice of the docking target function. This work demonstrates the evaluation of the five different target functions used in docking: functions based on MMFF94 force field and functions based on PM7 quantum-chemical method accounting or without accounting the implicit solvent model (PCM, COSMO or SGB). For these purposes the ligand positions corresponding to the minima of the target function and the experimentally known ligand positions in the protein active site (crystal ligand positions) were compared. Each function was examined on the same test-set of 16 protein-ligand complexes. The new parallelized docking program FLM based on Monte Carlo search algorithm was developed to perform the comprehensive low-energy minima search and to calculate the protein-ligand binding energy. This study demonstrates that the docking target function based on the MMFF94 force field can be used to detect the crystal or near crystal positions of the ligand by the finding the low-energy local minima spectrum of the target function. The importance of solvent accounting in the docking process for the accurate ligand positioning is also shown. The accuracy of the ligand positioning as well as the correlation between the calculated and experimentally determined protein-ligand binding energies are improved when the MMFF94 force field is substituted by the new PM7 method with implicit solvent accounting.

A photonic transistor device based on photons and phonons in a cavity electromechanical system

NASA Astrophysics Data System (ADS)

Jiang, Cheng; Zhu, Ka-Di

2013-01-01

We present a scheme for photonic transistors based on photons and phonons in a cavity electromechanical system, which is composed of a superconducting microwave cavity coupled to a nanomechanical resonator. Control of the propagation of photons is achieved through the interaction of microwave field (photons) and nanomechanical vibrations (phonons). By calculating the transmission spectrum of the signal field, we show that the signal field can be efficiently attenuated or amplified, depending on the power of a second ‘gating’ (pump) field. This scheme may be a promising candidate for single-photon transistors and pave the way for numerous applications in telecommunication and quantum information technologies.

Calculation of two-dimension radial electric field in boundary plasmas by using BOUT++

NASA Astrophysics Data System (ADS)

Li, N. M.; Xu, X. Q.; Rognlien, T. D.; Gui, B.; Sun, J. Z.; Wang, D. Z.

2018-07-01

The steady state radial electric field (Er) is calculated by coupling a plasma transport model with the quasi-neutrality constraint and the vorticity equation within the BOUT++ framework. Based on the experimentally measured plasma density and temperature profiles in Alcator C-Mod discharges, the effective radial particle and heat diffusivities are inferred from the set of plasma transport equations. The effective diffusivities are then extended into the scrape-off layer (SOL) to calculate the plasma density, temperature and flow profiles across the separatrix into the SOL with the electrostatic sheath boundary conditions (SBC) applied on the divertor plates. Given these diffusivities, the electric field can be calculated self-consistently across the separatrix from the vorticity equation with SBC coupled to the plasma transport equations. The sheath boundary conditions act to generate a large and positive Er in the SOL, which is consistent with experimental measurements. The effect of magnetic particle drifts is shown to play a significant role on local particle transport and Er by inducing a net particle flow in both the edge and SOL regions.

Optical properties of extended-chain polymers under stress

NASA Astrophysics Data System (ADS)

Ramirez, Rafael G.; Eby, R. K.

1995-09-01

Birefringence and x-ray diffraction experiments have been carried out on Kevlar 49(superscript R) fibers under tensile stress to monitor structure changes under the stress field. The origin of the observed birefringence is discussed in some detail. Results from theoretical calculations using semi-empirical molecular orbital techniques are presented and contrasted to the experimental observations. The calculations involved the estimation of chain polarizability and were performed under simulated stress conditions using the AM1 Hamiltonian in MOPAC. Polarizability is then used to calculate the birefringence as a function of tensile stress, by using existing internal field theory. This theoretical approach is applied to predict the optical properties of highly oriented extended-chain polyethylene, as well as those for poly(p' phenylene therephtalamide); the latter being the base polymer in Kevlar fibers. Results reveal reasonable birefringence predictions when compared to available experimental results in the literature. Also, it is found that the contribution from orienting crystallites under the stress field, to the measured birefringence in Kevlar fibers, is only a small fraction of the total. However, the calculations predict a significant contribution from deformation (extension) at the molecular level.

Removing systematic errors in interionic potentials of mean force computed in molecular simulations using reaction-field-based electrostatics

PubMed Central

Baumketner, Andrij

2009-01-01

The performance of reaction-field methods to treat electrostatic interactions is tested in simulations of ions solvated in water. The potential of mean force between sodium chloride pair of ions and between side chains of lysine and aspartate are computed using umbrella sampling and molecular dynamics simulations. It is found that in comparison with lattice sum calculations, the charge-group-based approaches to reaction-field treatments produce a large error in the association energy of the ions that exhibits strong systematic dependence on the size of the simulation box. The atom-based implementation of the reaction field is seen to (i) improve the overall quality of the potential of mean force and (ii) remove the dependence on the size of the simulation box. It is suggested that the atom-based truncation be used in reaction-field simulations of mixed media. PMID:19292522

Theoretical validation for changing magnetic fields of systems of permanent magnets of drum separators

NASA Astrophysics Data System (ADS)

Lozovaya, S. Y.; Lozovoy, N. M.; Okunev, A. N.

2018-03-01

This article is devoted to the theoretical validation of the change in magnetic fields created by the permanent magnet systems of the drum separators. In the article, using the example of a magnetic separator for enrichment of highly magnetic ores, the method of analytical calculation of the magnetic fields of systems of permanent magnets based on the Biot-Savart-Laplace law, the equivalent solenoid method, and the superposition principle of fields is considered.

Transient interaction model of electromagnetic field generated by lightning current pulses and human body

NASA Astrophysics Data System (ADS)

Iváncsy, T.; Kiss, I.; Szücs, L.; Tamus, Z. Á.

2015-10-01

The lightning current generates time-varying magnetic field near the down- conductor and the down-conductors are mounted on the wall of the buildings where residential places might be situated. It is well known that the rapidly changing magnetic fields can generate dangerous eddy currents in the human body.The higher duration and gradient of the magnetic field can cause potentially life threatening cardiac stimulation. The coupling mechanism between the electromagnetic field and the human body is based on a well-known physical phenomena (e.g. Faradays law of induction). However, the calculation of the induced current is very complicated because the shape of the organs is complex and the determination of the material properties of living tissues is difficult, as well. Our previous study revealed that the cardiac stimulation is independent of the rising time of the lightning current and only the peak of the current counts. In this study, the authors introduce an improved model of the interaction of electromagnetic fields of lighting current near down-conductor and human body. Our previous models are based on the quasi stationer field calculations, the new improved model is a transient model. This is because the magnetic field around the down-conductor and in the human body can be determined more precisely, therefore the dangerous currents in the body can be estimated.

Dosimetric comparison of helical tomotherapy treatment plans for total marrow irradiation created using GPU and CPU dose calculation engines.

PubMed

Nalichowski, Adrian; Burmeister, Jay

2013-07-01

To compare optimization characteristics, plan quality, and treatment delivery efficiency between total marrow irradiation (TMI) plans using the new TomoTherapy graphic processing unit (GPU) based dose engine and CPU/cluster based dose engine. Five TMI plans created on an anthropomorphic phantom were optimized and calculated with both dose engines. The planning treatment volume (PTV) included all the bones from head to mid femur except for upper extremities. Evaluated organs at risk (OAR) consisted of lung, liver, heart, kidneys, and brain. The following treatment parameters were used to generate the TMI plans: field widths of 2.5 and 5 cm, modulation factors of 2 and 2.5, and pitch of either 0.287 or 0.43. The optimization parameters were chosen based on the PTV and OAR priorities and the plans were optimized with a fixed number of iterations. The PTV constraint was selected to ensure that at least 95% of the PTV received the prescription dose. The plans were evaluated based on D80 and D50 (dose to 80% and 50% of the OAR volume, respectively) and hotspot volumes within the PTVs. Gamma indices (Γ) were also used to compare planar dose distributions between the two modalities. The optimization and dose calculation times were compared between the two systems. The treatment delivery times were also evaluated. The results showed very good dosimetric agreement between the GPU and CPU calculated plans for any of the evaluated planning parameters indicating that both systems converge on nearly identical plans. All D80 and D50 parameters varied by less than 3% of the prescription dose with an average difference of 0.8%. A gamma analysis Γ(3%, 3 mm) < 1 of the GPU plan resulted in over 90% of calculated voxels satisfying Γ < 1 criterion as compared to baseline CPU plan. The average number of voxels meeting the Γ < 1 criterion for all the plans was 97%. In terms of dose optimization/calculation efficiency, there was a 20-fold reduction in planning time with the new GPU system. The average optimization/dose calculation time utilizing the traditional CPU/cluster based system was 579 vs 26.8 min for the GPU based system. There was no difference in the calculated treatment delivery time per fraction. Beam-on time varied based on field width and pitch and ranged between 15 and 28 min. The TomoTherapy GPU based dose engine is capable of calculating TMI treatment plans with plan quality nearly identical to plans calculated using the traditional CPU/cluster based system, while significantly reducing the time required for optimization and dose calculation.

A Monte Carlo calculation model of electronic portal imaging device for transit dosimetry through heterogeneous media

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

Yoon, Jihyung; Jung, Jae Won, E-mail: jungj@ecu.edu; Kim, Jong Oh

2016-05-15

Purpose: To develop and evaluate a fast Monte Carlo (MC) dose calculation model of electronic portal imaging device (EPID) based on its effective atomic number modeling in the XVMC code. Methods: A previously developed EPID model, based on the XVMC code by density scaling of EPID structures, was modified by additionally considering effective atomic number (Z{sub eff}) of each structure and adopting a phase space file from the EGSnrc code. The model was tested under various homogeneous and heterogeneous phantoms and field sizes by comparing the calculations in the model with measurements in EPID. In order to better evaluate themore » model, the performance of the XVMC code was separately tested by comparing calculated dose to water with ion chamber (IC) array measurement in the plane of EPID. Results: In the EPID plane, calculated dose to water by the code showed agreement with IC measurements within 1.8%. The difference was averaged across the in-field regions of the acquired profiles for all field sizes and phantoms. The maximum point difference was 2.8%, affected by proximity of the maximum points to penumbra and MC noise. The EPID model showed agreement with measured EPID images within 1.3%. The maximum point difference was 1.9%. The difference dropped from the higher value of the code by employing the calibration that is dependent on field sizes and thicknesses for the conversion of calculated images to measured images. Thanks to the Z{sub eff} correction, the EPID model showed a linear trend of the calibration factors unlike those of the density-only-scaled model. The phase space file from the EGSnrc code sharpened penumbra profiles significantly, improving agreement of calculated profiles with measured profiles. Conclusions: Demonstrating high accuracy, the EPID model with the associated calibration system may be used for in vivo dosimetry of radiation therapy. Through this study, a MC model of EPID has been developed, and their performance has been rigorously investigated for transit dosimetry.« less

Geomagnetic field secular variation in Pacific Ocean: A Bayesian reference curve based on Holocene Hawaiian lava flows

NASA Astrophysics Data System (ADS)

Tema, E.; Herrero-Bervera, E.; Lanos, Ph.

2017-11-01

Hawaii is an ideal place for reconstructing the past variations of the Earth's magnetic field in the Pacific Ocean thanks to the almost continuous volcanic activity during the last 10 000 yrs. We present here an updated compilation of palaeomagnetic data from historic and radiocarbon dated Hawaiian lava flows available for the last ten millennia. A total of 278 directional and 66 intensity reference data have been used for the calculation of the first full geomagnetic field reference secular variation (SV) curves for central Pacific covering the last ten millennia. The obtained SV curves are calculated following recent advances on curve building based on the Bayesian statistics and are well constrained for the last five millennia while for older periods their error envelopes are wide due to the scarce number of reference data. The new Bayesian SV curves show three clear intensity maxima during the last 3000 yrs that are accompanied by sharp directional changes. Such short-term variations of the geomagnetic field could be interpreted as archaeomagnetic jerks and could be an interesting feature of the geomagnetic field variation in the Pacific Ocean that should be further explored by new data.

Theoretical studies of the EPR parameters and local structures for Cu2+-doped cobalt ammonium phosphate hexahydrate

NASA Astrophysics Data System (ADS)

Li, Chao-Ying; Liu, Shi-Fei; Fu, Jin-Xian

2015-11-01

High-order perturbation formulas for a 3d9 ion in rhombically elongated octahedral was applied to calculate the electron paramagnetic resonance (EPR) parameters (the g factors, gi, and the hyperfine structure constants Ai, i = x, y, z) of the rhombic Cu2+ center in CoNH4PO4.6H2O. In the calculations, the required crystal-field parameters are estimated from the superposition model which enables correlation of the crystal-field parameters and hence the EPR parameters with the local structure of the rhombic Cu2+ center. Based on the calculations, the ligand octahedral (i.e. [Cu(H2O)6]2+ cluster) are found to experience the local bond length variations ΔZ (≈0.213 Å) and δr (≈0.132 Å) along axial and perpendicular directions due to the Jahn-Teller effect. Theoretical EPR parameters based on the above local structure are in good agreement with the observed values; the results are discussed.

Experimental determination of field factors (\\Omega _{{{Q}_{\\text{clin}}},{{Q}_{\\text{msr}}}}^{{{f}_{\\text{clin}}},{{f}_{\\text{msr}}}} ) for small radiotherapy beams using the daisy chain correction method

NASA Astrophysics Data System (ADS)

Lárraga-Gutiérrez, José Manuel

2015-08-01

Recently, Alfonso et al proposed a new formalism for the dosimetry of small and non-standard fields. The proposed new formalism is strongly based on the calculation of detector-specific beam correction factors by Monte Carlo simulation methods, which accounts for the difference in the response of the detector between the small and the machine specific reference field. The correct calculation of the detector-specific beam correction factors demands an accurate knowledge of the linear accelerator, detector geometry and composition materials. The present work shows that the field factors in water may be determined experimentally using the daisy chain correction method down to a field size of 1 cm  ×  1 cm for a specific set of detectors. The detectors studied were: three mini-ionization chambers (PTW-31014, PTW-31006, IBA-CC01), three silicon-based diodes (PTW-60018, IBA-SFD and IBA-PFD) and one synthetic diamond detector (PTW-60019). Monte Carlo simulations and experimental measurements were performed for a 6 MV photon beam at 10 cm depth in water with a source-to-axis distance of 100 cm. The results show that the differences between the experimental and Monte Carlo calculated field factors are less than 0.5%—with the exception of the IBA-PFD—for field sizes between 1.5 cm  ×  1.5 cm and 5 cm  ×  5 cm. For the 1 cm  ×  1 cm field size, the differences are within 2%. By using the daisy chain correction method, it is possible to determine measured field factors in water. The results suggest that the daisy chain correction method is not suitable for measurements performed with the IBA-PFD detector. The latter is due to the presence of tungsten powder in the detector encapsulation material. The use of Monte Carlo calculated k{{Q\\text{clin}},{{Q}\\text{msr}}}{{f\\text{clin}},{{f}\\text{msr}}} is encouraged for field sizes less than or equal to 1 cm  ×  1 cm for the dosimeters used in this work.

Numerical calculation on infrared characteristics of the special vehicle exhaust system

NASA Astrophysics Data System (ADS)

Feng, Yun-song; Li, Xiao-xia; Jin, Wei

2017-10-01

For mastery of infrared radiation characteristics and flow field of the special vehicle exhaust system, first, a physical model of the special vehicle exhaust system is established with the Gambit, and the mathematical model of flow field is determined. Secondly, software Fluent6.3 is used to simulated the 3-D exterior flow field of the special vehicle exhaust system, and the datum of flow field, such as temperature, pressure and density, are obtained. Thirdly, based on the plume temperature, the special vehicle exhaust space is divided. The exhaust is equivalent to a gray-body. A calculating model of the vehicle exhaust infrared radiation is established, and the exhaust infrared radiation characteristics are calculated by the software MATLAB, then the spatial distribution curves are drawn. Finally, the numerical results are analyzing, and the basic laws of the special vehicle exhaust infrared radiation are explored. The results show that with the increase of the engine speed, the temperature of the exhaust pipe wall of the special vehicle increases, and the temperature and pressure of the exhaust gas flow field increase, which leads to the enhancement of the infrared radiation intensity

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.

Control of Flowing Liquid Films By Electrostatic Fields in Space

NASA Technical Reports Server (NTRS)

Bankoff, S. George; Miksis, Michael J.; Kim, Hyo

1996-01-01

A novel type of lightweight space radiator has been proposed which employs internal electrostatic fields to stop coolant leaks from punctures caused by micrometeorites or space debris. Extensive calculations have indicated the feasibility of leak stoppage without film destabilization for both stationary and rotating designs. Solutions of the evolution equation for a liquid-metal film on an inclined plate, using lubrication theory for low Reynolds numbers, Karman-Pohlhausen quadratic velocity profiles for higher Reynolds numbers, and a direct numerical solution are shown. For verification an earth-based falling-film experiment on a precisely-vertical wall with controllable vacuum on either side of a small puncture is proposed. The pressure difference required to start and to stop the leak, in the presence and absence of a strong electric field, will be measured and compared with calculations. Various parameters, such as field strength, film Reynolds number, contact angle, and hole diameter will be examined. A theoretical analysis will be made of the case where the electrode is close enough to the film surface that the electric field equation and the surface dynamics equations are coupled. Preflight design calculations will be made in order to transfer the modified equipment to a flight experiment.

Validation of micro-mechanical FFT-based simulations using High Energy Diffraction Microscopy on Ti-7Al

DOE PAGES

Tari, Vahid; Lebensohn, Ricardo A.; Pokharel, Reeju; ...

2018-08-01

Here, a validation is reported for micromechanical simulation using a reimplementation of an elasto-viscoplastic FFT-based (EVPFFT) formulation, i.e., the Micromechanical Analysis of Stress-strain Inhomogeneities with fast Fourier transform (MASSIF) code, against experimental data obtained from synchrotron x-ray diffraction. The experimental data was collected during in-situ deformation of a titanium alloy specimen by High Energy Diffraction Microscopy (HEDM), which provided the average elastic strain tensor and orientation of each grain in a polycrystalline sample. MASSIF was used to calculate the local micromechanical fields in a Ti-7Al polycrystalline sample at different load levels. The initially attempted simulation showed that, although the effectivemore » response was calibrated to reproduce the experiment, MASSIF was not able to reproduce the micromechanical fields at the scale of individual grains. The differences between calculated and measured averages at the grain scale were related to initial residual strains resulting from the prior processing of the material, which had not been incorporated in the original calculation. Accordingly, a new simulation was instantiated using information on the measured residual strains to define a set of eigenstrains, calculated via an Eshelby approximation. This initialization significantly improved the correlation between calculated and simulated fields for all strain and stress components, for measurements performed within the elastic regime. For the measurements at the highest load, which was past plastic yield, the correlations deteriorated because of plastic deformation at the grain level and the lack of an accurate enough constitutive description in this deformation regime.« less

Validation of micro-mechanical FFT-based simulations using High Energy Diffraction Microscopy on Ti-7Al

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

Tari, Vahid; Lebensohn, Ricardo A.; Pokharel, Reeju

Here, a validation is reported for micromechanical simulation using a reimplementation of an elasto-viscoplastic FFT-based (EVPFFT) formulation, i.e., the Micromechanical Analysis of Stress-strain Inhomogeneities with fast Fourier transform (MASSIF) code, against experimental data obtained from synchrotron x-ray diffraction. The experimental data was collected during in-situ deformation of a titanium alloy specimen by High Energy Diffraction Microscopy (HEDM), which provided the average elastic strain tensor and orientation of each grain in a polycrystalline sample. MASSIF was used to calculate the local micromechanical fields in a Ti-7Al polycrystalline sample at different load levels. The initially attempted simulation showed that, although the effectivemore » response was calibrated to reproduce the experiment, MASSIF was not able to reproduce the micromechanical fields at the scale of individual grains. The differences between calculated and measured averages at the grain scale were related to initial residual strains resulting from the prior processing of the material, which had not been incorporated in the original calculation. Accordingly, a new simulation was instantiated using information on the measured residual strains to define a set of eigenstrains, calculated via an Eshelby approximation. This initialization significantly improved the correlation between calculated and simulated fields for all strain and stress components, for measurements performed within the elastic regime. For the measurements at the highest load, which was past plastic yield, the correlations deteriorated because of plastic deformation at the grain level and the lack of an accurate enough constitutive description in this deformation regime.« less

Sci-Thur PM – Colourful Interactions: Highlights 01: Design to delivery of spatially fractionated mini-beam canine radiotherapy

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

Alexander, Andrew; Crewson, Cody; Davis, William

Spatial fractionation of radiation using arrays of narrow parallel micro-planar beams (less than 1 mm), is a relatively new concept with many unknowns specifically within the underlying biology of cell death. A tungsten collimator has been designed to produce mini-beams with a Varian linear accelerator for translational animal research into the effectiveness of spatial fractionation mini-beam radiotherapy (MBRT). This work presents the treatment planning process and workflow for the application of MBRT treatments within a clinical study. For patient dose calculations, the MBRT collimator was incorporated into a Monte Carlo based treatment planning system called MMCTP. Treatment planning was splitmore » between Eclipse and MMCTP, as the field apertures were determined within Eclipse prior to being sent to MMCTP for dose calculations. The calculated plan was transferred back into Aria with updated MUs per field for patient treatment. Patients were positioned within a vac-lock bag lying prone with a bite block and a thermoplastic mask to immobilize the head. Prior to treatment, a delivery verification plan was created within MMCTP. DQA output measurements of the treatment fields agreed with the calculated dose to within 1.5%. We have presented a workflow for MBRT treatments that include the planning technique, dose calculation method, DQA process and data integration into a record and verify system. The clinical study following this workflow represent the first series of linac based MBRT patients and depending on the clinical outcome of the study, our technique could be applied to human MBRT treatments.« less

Analysis of the contributions of ring current and electric field effects to the chemical shifts of RNA bases.

PubMed

Sahakyan, Aleksandr B; Vendruscolo, Michele

2013-02-21

Ring current and electric field effects can considerably influence NMR chemical shifts in biomolecules. Understanding such effects is particularly important for the development of accurate mappings between chemical shifts and the structures of nucleic acids. In this work, we first analyzed the Pople and the Haigh-Mallion models in terms of their ability to describe nitrogen base conjugated ring effects. We then created a database (DiBaseRNA) of three-dimensional arrangements of RNA base pairs from X-ray structures, calculated the corresponding chemical shifts via a hybrid density functional theory approach and used the results to parametrize the ring current and electric field effects in RNA bases. Next, we studied the coupling of the electric field and ring current effects for different inter-ring arrangements found in RNA bases using linear model fitting, with joint electric field and ring current, as well as only electric field and only ring current approximations. Taken together, our results provide a characterization of the interdependence of ring current and electric field geometric factors, which is shown to be especially important for the chemical shifts of non-hydrogen atoms in RNA bases.

An integral equation-based numerical solver for Taylor states in toroidal geometries

NASA Astrophysics Data System (ADS)

O'Neil, Michael; Cerfon, Antoine J.

2018-04-01

We present an algorithm for the numerical calculation of Taylor states in toroidal and toroidal-shell geometries using an analytical framework developed for the solution to the time-harmonic Maxwell equations. Taylor states are a special case of what are known as Beltrami fields, or linear force-free fields. The scheme of this work relies on the generalized Debye source representation of Maxwell fields and an integral representation of Beltrami fields which immediately yields a well-conditioned second-kind integral equation. This integral equation has a unique solution whenever the Beltrami parameter λ is not a member of a discrete, countable set of resonances which physically correspond to spontaneous symmetry breaking. Several numerical examples relevant to magnetohydrodynamic equilibria calculations are provided. Lastly, our approach easily generalizes to arbitrary geometries, both bounded and unbounded, and of varying genus.

Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics

PubMed Central

Yin, Jian; Fenley, Andrew T.; Henriksen, Niel M.; Gilson, Michael K.

2015-01-01

Improving the capability of atomistic computer models to predict the thermodynamics of noncovalent binding is critical for successful structure-based drug design, and the accuracy of such calculations remains limited by non-optimal force field parameters. Ideally, one would incorporate protein-ligand affinity data into force field parametrization, but this would be inefficient and costly. We now demonstrate that sensitivity analysis can be used to efficiently tune Lennard-Jones parameters of aqueous host-guest systems for increasingly accurate calculations of binding enthalpy. These results highlight the promise of a comprehensive use of calorimetric host-guest binding data, along with existing validation data sets, to improve force field parameters for the simulation of noncovalent binding, with the ultimate goal of making protein-ligand modeling more accurate and hence speeding drug discovery. PMID:26181208

A user's manual for DELSOL3: A computer code for calculating the optical performance and optimal system design for solar thermal central receiver plants

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

Kistler, B.L.

DELSOL3 is a revised and updated version of the DELSOL2 computer program (SAND81-8237) for calculating collector field performance and layout and optimal system design for solar thermal central receiver plants. The code consists of a detailed model of the optical performance, a simpler model of the non-optical performance, an algorithm for field layout, and a searching algorithm to find the best system design based on energy cost. The latter two features are coupled to a cost model of central receiver components and an economic model for calculating energy costs. The code can handle flat, focused and/or canted heliostats, and externalmore » cylindrical, multi-aperture cavity, and flat plate receivers. The program optimizes the tower height, receiver size, field layout, heliostat spacings, and tower position at user specified power levels subject to flux limits on the receiver and land constraints for field layout. DELSOL3 maintains the advantages of speed and accuracy which are characteristics of DELSOL2.« less

Magnetic elements for switching magnetization magnetic force microscopy tips.

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

Cambel, V.; Elias, P.; Gregusova, D.

2010-09-01

Using combination of micromagnetic calculations and magnetic force microscopy (MFM) imaging we find optimal parameters for novel magnetic tips suitable for switching magnetization MFM. Switching magnetization MFM is based on two-pass scanning atomic force microscopy with reversed tip magnetization between the scans. Within the technique the sum of the scanned data with reversed tip magnetization depicts local atomic forces, while their difference maps the local magnetic forces. Here we propose the design and calculate the magnetic properties of tips suitable for this scanning probe technique. We find that for best performance the spin-polarized tips must exhibit low magnetic moment, lowmore » switching fields, and single-domain state at remanence. The switching field of such tips is calculated and optimum shape of the Permalloy elements for the tips is found. We show excellent correspondence between calculated and experimental results for Py elements.« less

A GPU-based calculation using the three-dimensional FDTD method for electromagnetic field analysis.

PubMed

Nagaoka, Tomoaki; Watanabe, Soichi

2010-01-01

Numerical simulations with the numerical human model using the finite-difference time domain (FDTD) method have recently been performed frequently in a number of fields in biomedical engineering. However, the FDTD calculation runs too slowly. We focus, therefore, on general purpose programming on the graphics processing unit (GPGPU). The three-dimensional FDTD method was implemented on the GPU using Compute Unified Device Architecture (CUDA). In this study, we used the NVIDIA Tesla C1060 as a GPGPU board. The performance of the GPU is evaluated in comparison with the performance of a conventional CPU and a vector supercomputer. The results indicate that three-dimensional FDTD calculations using a GPU can significantly reduce run time in comparison with that using a conventional CPU, even a native GPU implementation of the three-dimensional FDTD method, while the GPU/CPU speed ratio varies with the calculation domain and thread block size.

Neutron spectrometry in a mixed field of neutrons and protons with a phoswich neutron detector Part I: response functions for photons and neutrons of the phoswich neutron detector

NASA Astrophysics Data System (ADS)

Takada, M.; Taniguchi, S.; Nakamura, T.; Nakao, N.; Uwamino, Y.; Shibata, T.; Fujitaka, K.

2001-06-01

We have developed a phoswich neutron detector consisting of an NE213 liquid scintillator surrounded by an NE115 plastic scintillator to distinguish photon and neutron events in a charged-particle mixed field. To obtain the energy spectra by unfolding, the response functions to neutrons and photons were obtained by the experiment and calculation. The response functions to photons were measured with radionuclide sources, and were calculated with the EGS4-PRESTA code. The response functions to neutrons were measured with a white neutron source produced by the bombardment of 135 MeV protons onto a Be+C target using a TOF method, and were calculated with the SCINFUL code, which we revised in order to calculate neutron response functions up to 135 MeV. Based on these experimental and calculated results, response matrices for photons up to 20 MeV and neutrons up to 132 MeV could finally be obtained.

Analyzing panel acoustic contributions toward the sound field inside the passenger compartment of a full-size automobile.

PubMed

Wu, Sean F; Moondra, Manmohan; Beniwal, Ravi

2015-04-01

The Helmholtz equation least squares (HELS)-based nearfield acoustical holography (NAH) is utilized to analyze panel acoustic contributions toward the acoustic field inside the interior region of an automobile. Specifically, the acoustic power flows from individual panels are reconstructed, and relative contributions to sound pressure level and spectrum at any point of interest are calculated. Results demonstrate that by correlating the acoustic power flows from individual panels to the field acoustic pressure, one can correctly locate the panel allowing the most acoustic energy transmission into the vehicle interior. The panel on which the surface acoustic pressure amplitude is the highest should not be used as indicative of the panel responsible for the sound field in the vehicle passenger compartment. Another significant advantage of this HELS-based NAH is that measurements of the input data only need to be taken once by using a conformal array of microphones in the near field, and ranking of panel acoustic contributions to any field point can be readily performed. The transfer functions between individual panels of any vibrating structure to the acoustic pressure anywhere in space are calculated not measured, thus significantly reducing the time and effort involved in panel acoustic contributions analyses.

Basic theory for polarized, astrophysical maser radiation in a magnetic field

NASA Technical Reports Server (NTRS)

Watson, William D.

1994-01-01

Fundamental alterations in the theory and resulting behavior of polarized, astrophysical maser radiation in the presence of a magnetic field have been asserted based on a calculation of instabilities in the radiative transfer. I reconsider the radiative transfer and find that the relevant instabilities do not occur. Calculational errors in the previous investigation are identified. In addition, such instabilities would have appeared -- but did not -- in the numerous numerical solutions to the same radiative transfer equations that have been presented in the literature. As a result, all modifications that have been presented in a recent series of papers (Elitzur 1991, 1993) to the theory for polarized maser radiation in the presence of a magnetic field are invalid. The basic theory is thus clarified.

Variations of High-Latitude Geomagnetic Pulsation Frequencies: A Comparison of Time-of-Flight Estimates and IMAGE Magnetometer Observations

NASA Astrophysics Data System (ADS)

Sandhu, J. K.; Yeoman, T. K.; James, M. K.; Rae, I. J.; Fear, R. C.

2018-01-01

The fundamental eigenfrequencies of standing Alfvén waves on closed geomagnetic field lines are estimated for the region spanning 5.9≤L < 9.5 over all MLT (Magnetic Local Time). The T96 magnetic field model and a realistic empirical plasma mass density model are employed using the time-of-flight approximation, refining previous calculations that assumed a relatively simplistic mass density model. An assessment of the implications of using different mass density models in the time-of-flight calculations is presented. The calculated frequencies exhibit dependences on field line footprint magnetic latitude and MLT, which are attributed to both magnetic field configuration and spatial variations in mass density. In order to assess the validity of the time-of-flight calculated frequencies, the estimates are compared to observations of FLR (Field Line Resonance) frequencies. Using IMAGE (International Monitor for Auroral Geomagnetic Effects) ground magnetometer observations obtained between 2001 and 2012, an automated FLR identification method is developed, based on the cross-phase technique. The average FLR frequency is determined, including variations with footprint latitude and MLT, and compared to the time-of-flight analysis. The results show agreement in the latitudinal and local time dependences. Furthermore, with the use of the realistic mass density model in the time-of-flight calculations, closer agreement with the observed FLR frequencies is obtained. The study is limited by the latitudinal coverage of the IMAGE magnetometer array, and future work will aim to extend the ground magnetometer data used to include additional magnetometer arrays.

Interplay between spin-orbit coupling and crystal-field effect in topological insulators

NASA Astrophysics Data System (ADS)

Lee, Hyungjun; Yazyev, Oleg V.

2015-07-01

Band inversion, one of the key signatures of time-reversal invariant topological insulators (TIs), arises mostly due to the spin-orbit (SO) coupling. Here, based on ab initio density-functional calculations, we report a theoretical investigation of the SO-driven band inversion in isostructural bismuth and antimony chalcogenide TIs from the viewpoint of its interplay with the crystal-field effect. We calculate the SO-induced energy shift of states in the top valence and bottom conduction manifolds and reproduce this behavior using a simple one-atom model adjusted to incorporate the crystal-field effect. The crystal-field splitting is shown to compete with the SO coupling, that is, stronger crystal-field splitting leads to weaker SO band shift. We further show how both these effects can be controlled by changing the chemical composition, whereas the crystal-field splitting can be tuned by means of uniaxial strain. These results provide a practical guidance to the rational design of novel TIs as well as to controlling the properties of existing materials.

77 FR 61604 - Exposure Modeling Public Meeting; Notice of Public Meeting

Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-10

..., birds, reptiles, and amphibians: Model Parameterization and Knowledge base Development. 4. Standard Operating Procedure for calculating degradation kinetics. 5. Aquatic exposure modeling using field studies...

A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules.

PubMed

Hirano, Toshiyuki; Sato, Fumitoshi

2014-07-28

We used grid-free modified Cholesky decomposition (CD) to develop a density-functional-theory (DFT)-based method for calculating the canonical molecular orbitals (CMOs) of large molecules. Our method can be used to calculate standard CMOs, analytically compute exchange-correlation terms, and maximise the capacity of next-generation supercomputers. Cholesky vectors were first analytically downscaled using low-rank pivoted CD and CD with adaptive metric (CDAM). The obtained Cholesky vectors were distributed and stored on each computer node in a parallel computer, and the Coulomb, Fock exchange, and pure exchange-correlation terms were calculated by multiplying the Cholesky vectors without evaluating molecular integrals in self-consistent field iterations. Our method enables DFT and massively distributed memory parallel computers to be used in order to very efficiently calculate the CMOs of large molecules.

Physically consistent data assimilation method based on feedback control for patient-specific blood flow analysis.

PubMed

Ii, Satoshi; Adib, Mohd Azrul Hisham Mohd; Watanabe, Yoshiyuki; Wada, Shigeo

2018-01-01

This paper presents a novel data assimilation method for patient-specific blood flow analysis based on feedback control theory called the physically consistent feedback control-based data assimilation (PFC-DA) method. In the PFC-DA method, the signal, which is the residual error term of the velocity when comparing the numerical and reference measurement data, is cast as a source term in a Poisson equation for the scalar potential field that induces flow in a closed system. The pressure values at the inlet and outlet boundaries are recursively calculated by this scalar potential field. Hence, the flow field is physically consistent because it is driven by the calculated inlet and outlet pressures, without any artificial body forces. As compared with existing variational approaches, although this PFC-DA method does not guarantee the optimal solution, only one additional Poisson equation for the scalar potential field is required, providing a remarkable improvement for such a small additional computational cost at every iteration. Through numerical examples for 2D and 3D exact flow fields, with both noise-free and noisy reference data as well as a blood flow analysis on a cerebral aneurysm using actual patient data, the robustness and accuracy of this approach is shown. Moreover, the feasibility of a patient-specific practical blood flow analysis is demonstrated. Copyright © 2017 John Wiley & Sons, Ltd.

Selective field evaporation in field-ion microscopy for ordered alloys

NASA Astrophysics Data System (ADS)

Ge, Xi-jin; Chen, Nan-xian; Zhang, Wen-qing; Zhu, Feng-wu

1999-04-01

Semiempirical pair potentials, obtained by applying the Chen-inversion technique to a cohesion equation of Rose et al. [Phys. Rev. B 29, 2963 (1984)], are employed to assess the bonding energies of surface atoms of intermetallic compounds. This provides a new calculational model of selective field evaporation in field-ion microscopy (FIM). Based on this model, a successful interpretation of FIM image contrasts for Fe3Al, PtCo, Pt3Co, Ni4Mo, Ni3Al, and Ni3Fe is given.

Auxiliary-field-based trial wave functions in quantum Monte Carlo calculations

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

Chang, Chia -Chen; Rubenstein, Brenda M.; Morales, Miguel A.

2016-12-19

Quantum Monte Carlo (QMC) algorithms have long relied on Jastrow factors to incorporate dynamic correlation into trial wave functions. While Jastrow-type wave functions have been widely employed in real-space algorithms, they have seen limited use in second-quantized QMC methods, particularly in projection methods that involve a stochastic evolution of the wave function in imaginary time. Here we propose a scheme for generating Jastrow-type correlated trial wave functions for auxiliary-field QMC methods. The method is based on decoupling the two-body Jastrow into one-body projectors coupled to auxiliary fields, which then operate on a single determinant to produce a multideterminant trial wavemore » function. We demonstrate that intelligent sampling of the most significant determinants in this expansion can produce compact trial wave functions that reduce errors in the calculated energies. Lastly, our technique may be readily generalized to accommodate a wide range of two-body Jastrow factors and applied to a variety of model and chemical systems.« less

Accelerometer Measurements in the Amusement Park.

ERIC Educational Resources Information Center

Reno, Charles; Speers, Robert R.

1995-01-01

Describes the use of the Texas Instruments' calculator-based laboratory (CBL) and Vernier accelerometer for measuring the vector sum of the gravitational field and the acceleration of amusement park rides. (JRH)

Conductance of graphene based normal-superconductor junction with double magnetic barriers

NASA Astrophysics Data System (ADS)

Abdollahipour, B.; Mohebalipour, A.; Maleki, M. A.

2018-05-01

We study conductance of a graphene based normal metal-superconductor junction with two magnetic barriers. The magnetic barriers are induced via two applied magnetic fields with the same magnitudes and opposite directions accompanied by an applied electrostatic potential. We solve Dirac-Bogoliubov-De-Gennes (DBdG) equation to calculate conductance of the junction. We find that applying the magnetic field leads to suppression of the Andreev reflection and conductance for all energies. On the other hand, we observe a crossover from oscillatory to tunneling behavior of the conductance as a function of the applied potential by increasing the magnetic field.

Modeling the electrostatic field localization in nanostructures based on DLC films using the tunneling microscopy methods

NASA Astrophysics Data System (ADS)

Yakunin, Alexander N.; Aban'shin, Nikolay P.; Avetisyan, Yuri A.; Akchurin, Georgy G.; Akchurin, Garif G.

2018-04-01

A model for calculating the electrostatic field in the system "probe of a tunnel microscope - a nanostructure based on a DLC film" was developed. A finite-element modeling of the localization of the field was carried out, taking into account the morphological and topological features of the nanostructure. The obtained results and their interpretation contribute to the development of the concepts to the model of tunnel electric transport processes. The possibility for effective usage of the tunneling microscopy methods in the development of new nanophotonic devices is shown.

Plasma properties and magnetic field structure of the solar corona, based on coordinated Max 1991 observations from SERTS, the VLA, and magnetographs

NASA Technical Reports Server (NTRS)

Brosius, Jeffrey W.

1995-01-01

The purposes of this investigation are to use existing, calibrated, coaligned sets of coordinated multiwaveband observations of the Sun to determine the coronal magnetic field strength and structure, and interpret the collective observations in terms of a self-consistent model of the coronal plasma and magnetic field. This information is vital to understanding processes such as coronal heating, solar wind acceleration, pre-flare energy storage, and active region evolution. Understanding these processes is the central theme of Max '91, the NASA-supported series of solar observing campaigns under which the observations acquired for this work were obtained. The observations came from NASA/GSFC's Solar EUV Rocket Telescope and Spectrograph (SERTS), the Very Large Array (VLA), and magnetographs. The technique of calculating the coronal magnetic field is to establish the contributions to the microwave emission from the two main emission mechanisms: thermal bremsstrahlung and thermal gyroemission. This is done by using the EUV emission to determine values of the coronal plasma quantities needed to calculate the thermal bremsstrahlung contribution to the microwave emission. Once the microwave emission mechanism(s) are determined, the coronal magnetic field can be calculated. A comparison of the coronal magnetic field derived from the coordinated multiwaveband observations with extrapolations from photospheric magnetograms will provide insight into the nature of the coronal magnetic field.

Uniformity testing: assessment of a centralized web-based uniformity analysis system.

PubMed

Klempa, Meaghan C

2011-06-01

Uniformity testing is performed daily to ensure adequate camera performance before clinical use. The aim of this study is to assess the reliability of Beth Israel Deaconess Medical Center's locally built, centralized, Web-based uniformity analysis system by examining the differences between manufacturer and Web-based National Electrical Manufacturers Association integral uniformity calculations measured in the useful field of view (FOV) and the central FOV. Manufacturer and Web-based integral uniformity calculations measured in the useful FOV and the central FOV were recorded over a 30-d period for 4 cameras from 3 different manufacturers. These data were then statistically analyzed. The differences between the uniformity calculations were computed, in addition to the means and the SDs of these differences for each head of each camera. There was a correlation between the manufacturer and Web-based integral uniformity calculations in the useful FOV and the central FOV over the 30-d period. The average differences between the manufacturer and Web-based useful FOV calculations ranged from -0.30 to 0.099, with SD ranging from 0.092 to 0.32. For the central FOV calculations, the average differences ranged from -0.163 to 0.055, with SD ranging from 0.074 to 0.24. Most of the uniformity calculations computed by this centralized Web-based uniformity analysis system are comparable to the manufacturers' calculations, suggesting that this system is reasonably reliable and effective. This finding is important because centralized Web-based uniformity analysis systems are advantageous in that they test camera performance in the same manner regardless of the manufacturer.

SU-E-T-226: Correction of a Standard Model-Based Dose Calculator Using Measurement Data

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

Chen, M; Jiang, S; Lu, W

Purpose: To propose a hybrid method that combines advantages of the model-based and measurement-based method for independent dose calculation. Modeled-based dose calculation, such as collapsed-cone-convolution/superposition (CCCS) or the Monte-Carlo method, models dose deposition in the patient body accurately; however, due to lack of detail knowledge about the linear accelerator (LINAC) head, commissioning for an arbitrary machine is tedious and challenging in case of hardware changes. On the contrary, the measurement-based method characterizes the beam property accurately but lacks the capability of dose disposition modeling in heterogeneous media. Methods: We used a standard CCCS calculator, which is commissioned by published data,more » as the standard model calculator. For a given machine, water phantom measurements were acquired. A set of dose distributions were also calculated using the CCCS for the same setup. The difference between the measurements and the CCCS results were tabulated and used as the commissioning data for a measurement based calculator. Here we used a direct-ray-tracing calculator (ΔDRT). The proposed independent dose calculation consists of the following steps: 1. calculate D-model using CCCS. 2. calculate D-ΔDRT using ΔDRT. 3. combine Results: D=D-model+D-ΔDRT. Results: The hybrid dose calculation was tested on digital phantoms and patient CT data for standard fields and IMRT plan. The results were compared to dose calculated by the treatment planning system (TPS). The agreement of the hybrid and the TPS was within 3%, 3 mm for over 98% of the volume for phantom studies and lung patients. Conclusion: The proposed hybrid method uses the same commissioning data as those for the measurement-based method and can be easily extended to any non-standard LINAC. The results met the accuracy, independence, and simple commissioning criteria for an independent dose calculator.« less

Magnetic field homogeneity of a conical coaxial coil pair.

PubMed

Salazar, F J; Nieves, F J; Bayón, A; Gascón, F

2017-09-01

An analytical study of the magnetic field created by a double-conical conducting sheet is presented. The analysis is based on the expansion of the magnetic field in terms of Legendre polynomials. It is demonstrated analytically that the angle of the conical surface that produces a nearly homogeneous magnetic field coincides with that of a pair of loops that fulfills the Helmholtz condition. From the results obtained, we propose an electric circuit formed by pairs of isolated conducting loops tightly wound around a pair of conical surfaces, calculating numerically the magnetic field produced by this system and its heterogeneity. An experimental setup of the proposed circuit was constructed and its magnetic field was measured. The results were compared with those obtained by numerical calculation, finding a good agreement. The numerical results demonstrate a significant improvement in homogeneity in the field of the proposed pair of conical coils compared with that achieved with a simple pair of Helmholtz loops or with a double solenoid. Moreover, a new design of a double pair of conical coils based on Braunbek's four loops is also proposed to achieve greater homogeneity. Regarding homogeneity, the rating of the analyzed configurations from best to worst is as follows: (1) double pair of conical coils, (2) pair of conical coils, (3) Braunbek's four loops, (4) Helmholtz pair, and (5) solenoid pair.

Magnetic field homogeneity of a conical coaxial coil pair

NASA Astrophysics Data System (ADS)

Salazar, F. J.; Nieves, F. J.; Bayón, A.; Gascón, F.

2017-09-01

An analytical study of the magnetic field created by a double-conical conducting sheet is presented. The analysis is based on the expansion of the magnetic field in terms of Legendre polynomials. It is demonstrated analytically that the angle of the conical surface that produces a nearly homogeneous magnetic field coincides with that of a pair of loops that fulfills the Helmholtz condition. From the results obtained, we propose an electric circuit formed by pairs of isolated conducting loops tightly wound around a pair of conical surfaces, calculating numerically the magnetic field produced by this system and its heterogeneity. An experimental setup of the proposed circuit was constructed and its magnetic field was measured. The results were compared with those obtained by numerical calculation, finding a good agreement. The numerical results demonstrate a significant improvement in homogeneity in the field of the proposed pair of conical coils compared with that achieved with a simple pair of Helmholtz loops or with a double solenoid. Moreover, a new design of a double pair of conical coils based on Braunbek's four loops is also proposed to achieve greater homogeneity. Regarding homogeneity, the rating of the analyzed configurations from best to worst is as follows: (1) double pair of conical coils, (2) pair of conical coils, (3) Braunbek's four loops, (4) Helmholtz pair, and (5) solenoid pair.

Evaluation of the photoionization probability of H2+ by the trajectory semiclassical method

NASA Astrophysics Data System (ADS)

Arkhipov, D. N.; Astashkevich, S. A.; Mityureva, A. A.; Smirnov, V. V.

2018-07-01

The trajectory-based method for calculating the probabilities of transitions in the quantum system developed in our previous works and tested for atoms is applied to calculating the photoionization probability for the simplest molecule - hydrogen molecular ion. In a weak field it is established a good agreement between our photoionization cross section and the data obtained by other theoretical methods for photon energy in the range from one-photon ionization threshold up to 25 a.u. Photoionization cross section in the range 25 < ω ≤ 100 a.u. was calculated for the first time judging by the literature known to us. It is also confirmed that the trajectory method works in a wide range of the field magnitudes including superatomic values up to relativistic intensity.

Anharmonic frequencies of CX2Y2 (X, Y = O, N, F, H, D) isomers and related systems obtained from vibrational multiconfiguration self-consistent field theory.

PubMed

Pfeiffer, Florian; Rauhut, Guntram

2011-10-13

Accurate anharmonic frequencies are provided for molecules of current research, i.e., diazirines, diazomethane, the corresponding fluorinated and deuterated compounds, their dioxygen analogs, and others. Vibrational-state energies were obtained from state-specific vibrational multiconfiguration self-consistent field theory (VMCSCF) based on multilevel potential energy surfaces (PES) generated from explicitly correlated coupled cluster, CCSD(T)-F12a, and double-hybrid density functional calculations, B2PLYP. To accelerate the vibrational structure calculations, a configuration selection scheme as well as a polynomial representation of the PES have been exploited. Because experimental data are scarce for these systems, many calculated frequencies of this study are predictions and may guide experiments to come.

"Cloud" functions and templates of engineering calculations for nuclear power plants

NASA Astrophysics Data System (ADS)

Ochkov, V. F.; Orlov, K. A.; Ko, Chzho Ko

2014-10-01

The article deals with an important problem of setting up computer-aided design calculations of various circuit configurations and power equipment carried out using the templates and standard computer programs available in the Internet. Information about the developed Internet-based technology for carrying out such calculations using the templates accessible in the Mathcad Prime software package is given. The technology is considered taking as an example the solution of two problems relating to the field of nuclear power engineering.

Evaluation of General and Tailor Made Force Fields via X-ray Thermal Diffuse Scattering Using Molecular Dynamics and Monte Carlo Simulations of Crystalline Aspirin.

PubMed

Chan, Eric J; Neumann, Marcus A

2018-04-10

We have performed a comparison of the experimental thermal diffuse scattering (TDS) from crystalline Aspirin (form I) to that calculated from molecular dynamics (MD) simulations based on a variety of general force fields and a tailor-made force field (TMFF). A comparison is also made with Monte Carlo (MC) simulations which use a "harmonic network" approach to describe the intermolecular interactions. These comparisons were based on the hypothesis that TDS could be a useful experimental data in validation of such simulation parameter sets, especially when calculations of dynamical properties (e.g., thermodynamic free energies) from molecular crystals are concerned. Currently such a validation of force field parameters against experimental data is often limited to calculation of specific physical properties, e.g., absolute lattice energies usually at 0 K or heat capacity measurements. TDS harvested from in-house or synchrotron experiments comprises highly detailed structural information representative of the dynamical motions of the crystal lattice. Thus, TDS is a well-suited experimental data-driven means of cross validating theoretical approaches targeted at understanding dynamical properties of crystals. We found from the results of our investigation that the TMFF and COMPASS (from the commercial software "Materials Studio") parameter sets gave the best agreement with experiment. From our homologous MC simulation analysis we are able to show that force constants associated with the molecular torsion angles are likely to be a strong contributing factor for the apparent reason why these aforementioned force fields performed better.

Sci-Sat AM: Radiation Dosimetry and Practical Therapy Solutions - 04: On 3D Fabrication of Phantoms and Experimental Verification of Patient Dose Computation Algorithms

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

Khan, Rao; Zavan, Rodolfo; McGeachy, Philip

2016-08-15

Purpose: Transport based dose calculation algorithm Acuros XB (AXB) has been shown to accurately account for heterogeneities mostly through comparisons with Monte Carlo simulations. This study aims at providing additional experimental verification for AXB for flattened and unflattened clinical energies in low density phantoms of the same material. Materials and Methods: Polystyrene slabs were created using a bench-top 3D printer. Six slabs were printed at varying densities from 0.23 g/cm{sup 3} to 0.68 g/cm{sup 3}, corresponding to different density humanoid tissues. The slabs were used to form different single and multilayer geometries. Dose was calculated with AXB 11.0.31 for 6MV,more » 15MV flattened and 6FFF (flattening filter free) energies for field sizes of 2×2 cm{sup 2} and 5×5 cm{sup 2}. The phantoms containing radiochromic EBT3 films were irradiated. Absolute dose profiles and 2D gamma analyses were performed for 96 dose planes. Results: For all single slab, multislab configurations and energies, absolute dose differences between the AXB calculation and film measurements remained <3% for both fields, with slightly poor disagreement in penumbra. The gamma index at 2% / 2mm averaged 98% in all combinations of fields, phantoms and photon energies. Conclusions: The transport based dose algorithm AXB is in good agreement with the experimental measurements for small field sizes using 6MV, 6FFF and 15MV beams adjacent to low density heterogeneous media. This work provides sufficient experimental ground to support the use of AXB for heterogeneous dose calculation purposes.« less

Measurement and calculation of forces in a magnetic journal bearing actuator

NASA Technical Reports Server (NTRS)

Knight, Josiah; Mccaul, Edward; Xia, Zule

1991-01-01

Numerical calculations and experimental measurements of forces from an actuator of the type used in active magnetic journal bearings are presented. The calculations are based on solution of the scalar magnetic potential field in and near the gap regions. The predicted forces from single magnet with steady current are compared with experimental measurements in the same geometry. The measured forces are smaller than calculated ones in the principal direction but are larger than calculated in the normal direction. This combination of results indicate that material and spatial effects other than saturation play roles in determining the force available from an actuator.

Molecular simulation of caloric properties of fluids modelled by force fields with intramolecular contributions: Application to heat capacities

NASA Astrophysics Data System (ADS)

Smith, William R.; Jirsák, Jan; Nezbeda, Ivo; Qi, Weikai

2017-07-01

The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients, and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for systems composed of complex molecules whose force fields (FFs) are characterized by a combination of intramolecular and intermolecular terms. The calculation of a thermodynamic property for a system whose molecules are described by such a FF involves the calculation of the residual property prior to its addition to the corresponding ideal-gas property, the latter of which is separately calculated, either using thermochemical compilations or nowadays accurate quantum mechanical calculations. Although the simulation of a volumetric residual property proceeds by simply replacing the intermolecular FF in the rigid molecule case by the total (intramolecular plus intermolecular) FF, this is not the case for a caloric property. We describe the correct methodology required to perform such calculations and illustrate it in this paper for the case of the internal energy and the enthalpy and their corresponding molar heat capacities. We provide numerical results for cP, one of the most important caloric properties. We also consider approximations to the correct calculation procedure previously used in the literature and illustrate their consequences for the examples of the relatively simple molecule 2-propanol, CH3CH(OH)CH3, and for the more complex molecule monoethanolamine, HO(CH2)2NH2, an important fluid used in carbon capture.

Determining water saturation in diatomite using wireline logs, Lost Hills field, California

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

Bilodeau, B.J.

1995-12-31

There is a long-held paradigm in the California oil industry that wireline log evaluation does not work in Monterey Formation lithologies. This study demonstrates that it is possible to calculate accurate oil saturation from wireline log data in the diatomite reservoir at Lost Hills field, California. The ability to calculate simple but accurate oil saturation is important because it allows field management teams to map pay, plan development and waterflood programs, and make estimates of reserves more accurate than those based on core information alone. Core data from eight wells were correlated with modern resistivity and porosity logs, incorporating moremore » than 2000 ft of reservoir section. Porosity was determined from bulk density and water saturation was determined using the Archie equation. Crossplots of corrected core oil saturation versus Archie oil saturation (1-S{sub w}) confirm the accuracy of the algorithm. Improvements in the accuracy and precision of the calculated oil saturation will require more detailed reservoir characterization to take into account lithologic variation.« less

Evaluation of hydraulic conductivities calculated from multi-port permeameter measurements

USGS Publications Warehouse

Wolf, Steven H.; Celia, Michael A.; Hess, Kathryn M.

1991-01-01

A multiport permeameter was developed for use in estimating hydraulic conductivity over intact sections of aquifer core using the core liner as the permeameter body. Six cores obtained from one borehole through the upper 9 m of a stratified glacial-outwash aquifer were used to evaluate the reliability of the permeameter. Radiographs of the cores were used to assess core integrity and to locate 5- to 10-cm sections of similar grain size for estimation of hydraulic conductivity. After extensive testing of the permeameter, hydraulic conductivities were determined for 83 sections of the six cores. Other measurement techniques included permeameter measurements on repacked sections of core, estimates based on grain-size analyses, and estimates based on borehole flowmeter measurements. Permeameter measurements of 33 sections of core that had been extruded, homogenized, and repacked did not differ significantly from the original measurements. Hydraulic conductivities estimated from grain-size distributions were slightly higher than those calculated from permeameter measurements; the significance of the difference depended on the estimating equation used. Hydraulic conductivities calculated from field measurements, using a borehole flowmeter in the borehole from which the cores were extracted, were significantly higher than those calculated from laboratory measurements and more closely agreed with independent estimates of hydraulic conductivity based on tracer movement near the borehole. This indicates that hydraulic conductivities based on laboratory measurements of core samples may underestimate actual field hydraulic conductivities in this type of stratified glacial-outwash aquifer.

Dosimetric verification of the anisotropic analytical algorithm in lung equivalent heterogeneities with and without bone equivalent heterogeneities

PubMed Central

Ono, Kaoru; Endo, Satoru; Tanaka, Kenichi; Hoshi, Masaharu; Hirokawa, Yutaka

2010-01-01

Purpose: In this study, the authors evaluated the accuracy of dose calculations performed by the convolution∕superposition based anisotropic analytical algorithm (AAA) in lung equivalent heterogeneities with and without bone equivalent heterogeneities. Methods: Calculations of PDDs using the AAA and Monte Carlo simulations (MCNP4C) were compared to ionization chamber measurements with a heterogeneous phantom consisting of lung equivalent and bone equivalent materials. Both 6 and 10 MV photon beams of 4×4 and 10×10 cm2 field sizes were used for the simulations. Furthermore, changes of energy spectrum with depth for the heterogeneous phantom using MCNP were calculated. Results: The ionization chamber measurements and MCNP calculations in a lung equivalent phantom were in good agreement, having an average deviation of only 0.64±0.45%. For both 6 and 10 MV beams, the average deviation was less than 2% for the 4×4 and 10×10 cm2 fields in the water-lung equivalent phantom and the 4×4 cm2 field in the water-lung-bone equivalent phantom. Maximum deviations for the 10×10 cm2 field in the lung equivalent phantom before and after the bone slab were 5.0% and 4.1%, respectively. The Monte Carlo simulation demonstrated an increase of the low-energy photon component in these regions, more for the 10×10 cm2 field compared to the 4×4 cm2 field. Conclusions: The low-energy photon by Monte Carlo simulation component increases sharply in larger fields when there is a significant presence of bone equivalent heterogeneities. This leads to great changes in the build-up and build-down at the interfaces of different density materials. The AAA calculation modeling of the effect is not deemed to be sufficiently accurate. PMID:20879604

Dynamic phase transitions and dynamic phase diagrams of the Blume-Emery-Griffiths model in an oscillating field: the effective-field theory based on the Glauber-type stochastic dynamics

NASA Astrophysics Data System (ADS)

Ertaş, Mehmet; Keskin, Mustafa

2015-06-01

Using the effective-field theory based on the Glauber-type stochastic dynamics (DEFT), we investigate dynamic phase transitions and dynamic phase diagrams of the Blume-Emery-Griffiths model under an oscillating magnetic field. We presented the dynamic phase diagrams in (T/J, h0/J), (D/J, T/J) and (K/J, T/J) planes, where T, h0, D, K and z are the temperature, magnetic field amplitude, crystal-field interaction, biquadratic interaction and the coordination number. The dynamic phase diagrams exhibit several ordered phases, coexistence phase regions and special critical points, as well as re-entrant behavior depending on interaction parameters. We also compare and discuss the results with the results of the same system within the mean-field theory based on the Glauber-type stochastic dynamics and find that some of the dynamic first-order phase lines and special dynamic critical points disappeared in the DEFT calculation.

Influence of an external electric field on the potential-energy surface of alkali-metal-decorated C60

NASA Astrophysics Data System (ADS)

De, Deb Sankar; Saha, Santanu; Genovese, Luigi; Goedecker, Stefan

2018-06-01

We present a fully ab initio, unbiased structure search of the configurational space of decorated C60 fullerenes in the presence of an electric field. We observed that the potential-energy surface is significantly perturbed by an external electric field and that the energetic ordering of low-energy isomers differs with and without electric field. We identify the energetically lowest configuration for a varying number of decorating atoms (1 ≤n ≤12 ) for Li and (1 ≤n ≤6 ) for K on the C60 surface at different electric-field strengths. Using the correct geometric ground state in the electric field for the calculation of the dipole we obtain better agreement with the experimentally measured values than previous calculations based on the ground state in absence of an electric field. Since the lowest-energy structures are typically nearly degenerate in energy, a combination of different structures is expected to be found at room temperature. The experimentally measured dipole is therefore also expected to contain significant contributions from several low-energy structures.

Non-uniform refractive index field measurement based on light field imaging technique

NASA Astrophysics Data System (ADS)

Du, Xiaokun; Zhang, Yumin; Zhou, Mengjie; Xu, Dong

2018-02-01

In this paper, a method for measuring the non-uniform refractive index field based on the light field imaging technique is proposed. First, the light field camera is used to collect the four-dimensional light field data, and then the light field data is decoded according to the light field imaging principle to obtain image sequences with different acquisition angles of the refractive index field. Subsequently PIV (Particle Image Velocimetry) technique is used to extract ray offset of each image. Finally, the distribution of non-uniform refractive index field can be calculated by inversing the deflection of light rays. Compared with traditional optical methods which require multiple optical detectors from multiple angles to synchronously collect data, the method proposed in this paper only needs a light field camera and shoot once. The effectiveness of the method has been verified by the experiment which quantitatively measures the distribution of the refractive index field above the flame of the alcohol lamp.

Spatial Distribution and Secular Variation of Geomagnetic Filed in China Described by the CHAOS-6 Model and its Error Analysis

NASA Astrophysics Data System (ADS)

Wang, Z.; Gu, Z.; Chen, B.; Yuan, J.; Wang, C.

2016-12-01

The CHAOS-6 geomagnetic field model, presented in 2016 by the Denmark's national space institute (DTU Space), is a model of the near-Earth magnetic field. According the CHAOS-6 model, seven component data of geomagnetic filed at 30 observatories in China in 2015 and at 3 observatories in China spanning the time interval 2008.0-2016.5 were calculated. Also seven component data of geomagnetic filed from the geomagnetic data of practical observations in China was obtained. Based on the model calculated data and the practical data, we have compared and analyzed the spatial distribution and the secular variation of the geomagnetic field in China. There is obvious difference between the two type data. The CHAOS-6 model cannot describe the spatial distribution and the secular variation of the geomagnetic field in China with comparative precision because of the regional and local magnetic anomalies in China.

Quadratic Zeeman effect in hydrogen Rydberg states: Rigorous bound-state error estimates in the weak-field regime

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

Falsaperla, P.; Fonte, G.

1993-05-01

Applying a method based on some results due to Kato [Proc. Phys. Soc. Jpn. 4, 334 (1949)], we show that series of Rydberg eigenvalues and Rydberg eigenfunctions of hydrogen in a uniform magnetic field can be calculated with a rigorous error estimate. The efficiency of the method decreases as the eigenvalue density increases and as [gamma][ital n][sup 3][r arrow]1, where [gamma] is the magnetic-field strength in units of 2.35[times]10[sup 9] G and [ital n] is the principal quantum number of the unperturbed hydrogenic manifold from which the diamagnetic Rydberg states evolve. Fixing [gamma] at the laboratory value 2[times]10[sup [minus]5] andmore » confining our calculations to the region [gamma][ital n][sup 3][lt]1 (weak-field regime), we obtain extremely accurate results up to states corresponding to the [ital n]=32 manifold.« less

Research on external flow field of a car based on reverse engineering

NASA Astrophysics Data System (ADS)

Hu, Shushan; Liu, Ronge

2018-05-01

In this paper, the point cloud data of FAW-VOLKSWAGEN car body shape is obtained by three coordinate measuring instrument and laser scanning method. The accurate three dimensional model of the car is obtained using CATIA software reverse modelling technology. The car body is gridded, the calculation field and boundary condition type of the car flow field are determined, and the numerical simulation is carried out in Hyper Mesh software. The pressure cloud diagram, velocity vector diagram, air resistance coefficient and lift coefficient of the car are obtained. The calculation results reflect the aerodynamic characteristics of the car's external flow field. The motion of the separation flow on the surface of the vehicle body is well simulated, and the area where the vortex motion is relatively intense has been determined. The results provide a theoretical basis for improving and optimizing the body shape.

Ultra thin metallic coatings to control near field radiative heat transfer

NASA Astrophysics Data System (ADS)

Esquivel-Sirvent, R.

2016-09-01

We present a theoretical calculation of the changes in the near field radiative heat transfer between two surfaces due to the presence of ultra thin metallic coatings on semiconductors. Depending on the substrates, the radiative heat transfer is modulated by the thickness of the ultra thin film. In particular we consider gold thin films with thicknesses varying from 4 to 20 nm. The ultra-thin film has an insulator-conductor transition close to a critical thickness of dc = 6.4 nm and there is an increase in the near field spectral heat transfer just before the percolation transition. Depending on the substrates (Si or SiC) and the thickness of the metallic coatings we show how the near field heat transfer can be increased or decreased as a function of the metallic coating thickness. The calculations are based on available experimental data for the optical properties of ultrathin coatings.

Carrier-envelope phase-dependent field-free molecular orientation

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

Shu Chuancun; Yuan Kaijun; Hu Wenhui

2009-07-15

We present a strategy to achieve carrier-envelope phase-dependent field-free molecular orientation with the use of carrier-envelope phase (CEP) stabilization and asymmetric few-cycle terahertz (THz) laser pulses. The calculations are performed on the LiH molecule by an exact solution of the full time-dependent Schroedinger equation including both the vibrational and the rotational degrees of freedom. Our calculations show that an efficient field-free molecular orientation can be obtained even at considerable temperatures. Moreover, we find a simple dependence of the field-free orientation on the CEP, which implies that the CEP becomes an important parameter for control of molecular orientation. More importantly, themore » realization of this scenario is appealing based on the fact that the intense few-cycle THz pulse with duration as short as a few optical cycles is available as a research tool.« less

Separation of Electric Fields Into Potential and Inductive Parts, and Implications for Radial Diffusion

NASA Astrophysics Data System (ADS)

Chan, A. A.; Ilie, R.; Elkington, S. R.; Albert, J.; Huie, W.

2017-12-01

It has been traditional to separate radiation belt radial-diffusion coefficients into two contributions: an "electrostatic" diffusion coefficient, which is assumed to be due to a potential (non-inductive) electric field, and an "electromagnetic" diffusion coefficient , which is assumed to be due to the combined effect of an inductive electric field and the corresponding time-dependent magnetic field. One difficulty in implementing this separation when using magnetospheric fields obtained from measurements, or from MHD simulations, is that only the total electric field is given; the separation of the electric field into potential and inductive parts is not readily available. In this work we separate the electric field using a numerical method based on the Helmholtz decomposition of the total motional electric field calculated by the BATS-R-US MHD code. The inner boundary for the electric potential is based on the Ridley Ionospheric Model solution and we assume floating boundary conditions in the solar wind. Using different idealized solar wind drivers, including a solar wind density that is oscillating at a single frequency or with a broad spectrum of frequencies, we calculate potential and inductive electric fields, electric and magnetic power spectral densities, and corresponding radial diffusion coefficients. Simulations driven by idealized solar wind conditions show a clear separation of the potential and inductive contributions to the power spectral densities and diffusion coefficients. Simulations with more realistic solar wind drivers are underway to better assess the use of electrostatic and electromagnetic diffusion coefficients in understanding ULF wave-particle interactions in Earth's radiation belts.

Creating analytically divergence-free velocity fields from grid-based data

NASA Astrophysics Data System (ADS)

Ravu, Bharath; Rudman, Murray; Metcalfe, Guy; Lester, Daniel R.; Khakhar, Devang V.

2016-10-01

We present a method, based on B-splines, to calculate a C2 continuous analytic vector potential from discrete 3D velocity data on a regular grid. A continuous analytically divergence-free velocity field can then be obtained from the curl of the potential. This field can be used to robustly and accurately integrate particle trajectories in incompressible flow fields. Based on the method of Finn and Chacon (2005) [10] this new method ensures that the analytic velocity field matches the grid values almost everywhere, with errors that are two to four orders of magnitude lower than those of existing methods. We demonstrate its application to three different problems (each in a different coordinate system) and provide details of the specifics required in each case. We show how the additional accuracy of the method results in qualitatively and quantitatively superior trajectories that results in more accurate identification of Lagrangian coherent structures.

Nonlinear wave chaos: statistics of second harmonic fields.

PubMed

Zhou, Min; Ott, Edward; Antonsen, Thomas M; Anlage, Steven M

2017-10-01

Concepts from the field of wave chaos have been shown to successfully predict the statistical properties of linear electromagnetic fields in electrically large enclosures. The Random Coupling Model (RCM) describes these properties by incorporating both universal features described by Random Matrix Theory and the system-specific features of particular system realizations. In an effort to extend this approach to the nonlinear domain, we add an active nonlinear frequency-doubling circuit to an otherwise linear wave chaotic system, and we measure the statistical properties of the resulting second harmonic fields. We develop an RCM-based model of this system as two linear chaotic cavities coupled by means of a nonlinear transfer function. The harmonic field strengths are predicted to be the product of two statistical quantities and the nonlinearity characteristics. Statistical results from measurement-based calculation, RCM-based simulation, and direct experimental measurements are compared and show good agreement over many decades of power.

An algorithm to estimate unsteady and quasi-steady pressure fields from velocity field measurements.

PubMed

Dabiri, John O; Bose, Sanjeeb; Gemmell, Brad J; Colin, Sean P; Costello, John H

2014-02-01

We describe and characterize a method for estimating the pressure field corresponding to velocity field measurements such as those obtained by using particle image velocimetry. The pressure gradient is estimated from a time series of velocity fields for unsteady calculations or from a single velocity field for quasi-steady calculations. The corresponding pressure field is determined based on median polling of several integration paths through the pressure gradient field in order to reduce the effect of measurement errors that accumulate along individual integration paths. Integration paths are restricted to the nodes of the measured velocity field, thereby eliminating the need for measurement interpolation during this step and significantly reducing the computational cost of the algorithm relative to previous approaches. The method is validated by using numerically simulated flow past a stationary, two-dimensional bluff body and a computational model of a three-dimensional, self-propelled anguilliform swimmer to study the effects of spatial and temporal resolution, domain size, signal-to-noise ratio and out-of-plane effects. Particle image velocimetry measurements of a freely swimming jellyfish medusa and a freely swimming lamprey are analyzed using the method to demonstrate the efficacy of the approach when applied to empirical data.

Dynamic Magnification Factor in a Box-Shape Steel Girder

NASA Astrophysics Data System (ADS)

Rahbar-Ranji, A.

2014-01-01

The dynamic effect of moving loads on structures is treated as a dynamic magnification factor when resonant is not imminent. Studies have shown that the calculated magnification factors from field measurements could be higher than the values specified in design codes. It is the main aim of present paper to investigate the applicability and accuracy of a rule-based expression for calculation of dynamic magnification factor for lifting appliances used in marine industry. A steel box shape girder of a crane is considered and transient dynamic analysis using computer code ANSYS is implemented. Dynamic magnification factor is calculated for different loading conditions and compared with rule-based equation. The effects of lifting speeds, acceleration, damping ratio and position of cargo are examined. It is found that rule-based expression underestimate dynamic magnification factor.

On the use of magnets to disrupt the physiological compass of birds.

PubMed

Wang, K; Mattern, E; Ritz, T

2006-10-04

Behavioral researchers have attached magnets to birds during orientation experiments, assuming that such magnets will disrupt their ability to obtain magnetic information. Here, we investigate the effect of an attached magnet on the ability to derive directional information from a radical-pair based compass mechanism. We outline in some detail the geometrical symmetries that would allow a bird to identify magnetic directions in a radical-pair based compass. We show that the artificial field through an attached magnet will quickly disrupt the birds' ability to distinguish pole-ward from equator-ward headings, but that much stronger fields are necessary to disrupt their ability to detect the magnetic axis. Together with estimates of the functional limits of a radical-pair based compass, our calculations suggest that artificial fields of comparable size to the geomagnetic field are not generally sufficient to render a radical-pair based compass non-functional.

Strong anisotropy effect in an iron-based superconductor CaFe0.882Co0.118AsF

NASA Astrophysics Data System (ADS)

Ma, Yonghui; Ji, Qiucheng; Hu, Kangkang; Gao, Bo; Li, Wei; Mu, Gang; Xie, Xiaoming

2017-07-01

The anisotropy of iron-based superconductors is much smaller than that of the cuprates and that predicted by theoretical calculations. A credible understanding for this experimental fact is still lacking up to now. Here we experimentally study the magnetic-field-angle dependence of electronic resistivity in the superconducting phase of an iron-based superconductor CaFe{}0.882Co{}0.118AsF, and find the strongest anisotropy effect of the upper critical field among the iron-based superconductors based on the framework of Ginzburg-Landau theory. The evidence of the energy band structure and charge density distribution from electronic structure calculations demonstrates that the observed strong anisotropic effect mainly comes from the strong ionic bonding in between the ions of Ca2+ and F-, which weakens the interlayer coupling between the layers of FeAs and CaF. This finding provides a significant insight into the nature of the experimentally-observed strong anisotropic effect of electronic resistivity, and also paves the way for designing exotic two-dimensional artificial unconventional superconductors in the future.

Infrared characteristics and flow field of the exhaust plume outside twin engine nozzle

NASA Astrophysics Data System (ADS)

Feng, Yun-song

2016-01-01

For mastery of infrared radiation characteristics and flow field of exhaust plume of twin engine nozzles, first, a physical model of the double rectangular nozzles is established with the Gambit, and the mathematical model of flow field is determined. Secondly, software Fluent6.3 is used to simulated the 3-D exterior flow field of the twin engine nozzles, and the datum of flow field, such as temperature, pressure and density, are obtained. Finally, based on the plume temperature, the exhaust plume space is divided. The exhaust plume is equivalent to a gray-body. A calculating model of the plume infrared radiation is established, and the plume infrared radiation characteristics are calculated by the software MATLAB, then the spatial distribution curves are drawn. The result improves that with the height increasing the temperature, press and infrared radiant intensity diminish. Compared with engine afterburning condition, temperature and infrared radiant intensity increases and press has no obvious change.

Detection and Tracking of Moving Targets Behind Cluttered Environments Using Compressive Sensing

NASA Astrophysics Data System (ADS)

Dang, Vinh Quang

Detection and tracking of moving targets (target's motion, vibration, etc.) in cluttered environments have been receiving much attention in numerous applications, such as disaster search-and-rescue, law enforcement, urban warfare, etc. One of the popular techniques is the use of stepped frequency continuous wave radar due to its low cost and complexity. However, the stepped frequency radar suffers from long data acquisition time. This dissertation focuses on detection and tracking of moving targets and vibration rates of stationary targets behind cluttered medium such as wall using stepped frequency radar enhanced by compressive sensing. The application of compressive sensing enables the reconstruction of the target space using fewer random frequencies, which decreases the acquisition time. Hardware-accelerated parallelization on GPU is investigated for the Orthogonal Matching Pursuit reconstruction algorithm. For simulation purpose, two hybrid methods have been developed to calculate the scattered fields from the targets through the wall approaching the antenna system, and to convert the incoming fields into voltage signals at terminals of the receive antenna. The first method is developed based on the plane wave spectrum approach for calculating the scattered fields of targets behind the wall. The method uses Fast Multiple Method (FMM) to calculate scattered fields on a particular source plane, decomposes them into plane wave components, and propagates the plane wave spectrum through the wall by integrating wall transmission coefficients before constructing the fields on a desired observation plane. The second method allows one to calculate the complex output voltage at terminals of a receiving antenna which fully takes into account the antenna effects. This method adopts the concept of complex antenna factor in Electromagnetic Compatibility (EMC) community for its calculation.

Stability mechanical considerations, and AC loss in HTSC monoliths, coils, and wires

NASA Technical Reports Server (NTRS)

Sumption, M. D.; Collings, E. W.

1995-01-01

For monolithic high-T(sub c) superconductors (HTSC's) calculations are presented of: (1) the initial flux jump field, H(sub fj), in melt-processed YBCO based on a field and temperature dependent J(sub c), and (2) the radial and circumferential stresses in solid and hollow cylinders containing trapped magnetic flux. For model multi filamentary (MF) HTSC/Ag strands calculations are presented of: (1) the limiting filament diameters for adiabatic and dynamic stability, and (2) the hysteretic and eddy current components of AC loss. Again for MF HTSC/Ag composite strands the need for filamentary subdivision and twisting is discussed.

Scattering from arbitrarily shaped microstrip patch antennas

NASA Technical Reports Server (NTRS)

Shively, David G.; Deshpande, Manohar D.; Cockrell, Capers R.

1992-01-01

The scattering properties of arbitrarily shaped microstrip patch antennas are examined. The electric field integral equation for a current element on a grounded dielectric slab is developed for a rectangular geometry based on Galerkin's technique with subdomain rooftop basis functions. A shape function is introduced that allows a rectangular grid approximation to the arbitrarily shaped patch. The incident field on the patch is expressed as a function of incidence angle theta(i), phi(i). The resulting system of equations is then solved for the unknown current modes on the patch, and the electromagnetic scattering is calculated for a given angle. Comparisons are made with other calculated results as well as with measurements.

Residential exposure to radiofrequency fields from mobile phone base stations, and broadcast transmitters: a population-based survey with personal meter.

PubMed

Viel, J F; Clerc, S; Barrera, C; Rymzhanova, R; Moissonnier, M; Hours, M; Cardis, E

2009-08-01

Both the public perceptions, and most published epidemiologic studies, rely on the assumption that the distance of a particular residence from a base station or a broadcast transmitter is an appropriate surrogate for exposure to radiofrequency fields, although complex propagation characteristics affect the beams from antennas. The main goal of this study was to characterise the distribution of residential exposure from antennas using personal exposure meters. A total of 200 randomly selected people were enrolled. Each participant was supplied with a personal exposure meter for 24 h measurements, and kept a time-location-activity diary. Two exposure metrics for each radiofrequency were then calculated: the proportion of measurements above the detection limit (0.05 V/m), and the maximum electric field strength. Residential address was geocoded, and distance from each antenna was calculated. Much of the time, the recorded field strength was below the detection level (0.05 V/m), the FM band standing apart with a proportion above the detection threshold of 12.3%. The maximum electric field strength was always lower than 1.5 V/m. Exposure to GSM and DCS waves peaked around 280 m and 1000 m from the antennas. A downward trend was found within a 10 km range for FM. Conversely, UMTS, TV 3, and TV 4&5 signals did not vary with distance. Despite numerous limiting factors entailing a high variability in radiofrequency exposure assessment, but owing to a sound statistical technique, we found that exposures from GSM and DCS base stations increase with distance in the near source zone, to a maximum where the main beam intersects the ground. We believe these results will contribute to the ongoing public debate over the location of base stations and their associated emissions.

47 CFR 80.385 - Frequencies for automated systems.

Code of Federal Regulations, 2014 CFR

2014-10-01

... a secondary, non-interference basis by amateur stations participating in digital message forwarding... protection will be provided to a site-based licensee's predicted 38 dBu signal level contour. The site-based licensee's predicted 38 dBu signal level contour shall be calculated using the F(50, 50) field strength...

47 CFR 80.385 - Frequencies for automated systems.

Code of Federal Regulations, 2012 CFR

2012-10-01

... a secondary, non-interference basis by amateur stations participating in digital message forwarding... protection will be provided to a site-based licensee's predicted 38 dBu signal level contour. The site-based licensee's predicted 38 dBu signal level contour shall be calculated using the F(50, 50) field strength...

47 CFR 80.385 - Frequencies for automated systems.

Code of Federal Regulations, 2013 CFR

2013-10-01

... a secondary, non-interference basis by amateur stations participating in digital message forwarding... protection will be provided to a site-based licensee's predicted 38 dBu signal level contour. The site-based licensee's predicted 38 dBu signal level contour shall be calculated using the F(50, 50) field strength...

Fabricating Atom-Sized Gaps by Field-Aided Atom Migration in Nanoscale Junctions

NASA Astrophysics Data System (ADS)

Liu, Ran; Bi, Jun-Jie; Xie, Zhen; Yin, Kaikai; Wang, Dunyou; Zhang, Guang-Ping; Xiang, Dong; Wang, Chuan-Kui; Li, Zong-Liang

2018-05-01

The gap sizes between electrodes generated by typical methods are generally much larger than the dimension of a common molecule when fabricating a single-molecule junction, which dramatically suppresses the yield of single-molecule junctions. Based on the ab initio calculations, we develop a strategy named the field-aided method to accurately fabricate an atomic-sized gap between gold nanoelectrodes. To understand the mechanism of this strategy, configuration evolutions of gold nanojunction in stretching and compressing processes are calculated. The numerical results show that, in the stretching process, the gold atoms bridged between two electrodes are likely to form atomic chains. More significantly, lattice vacant positions can be easily generated in stretching and compressing processes, which make field-aided gap generation possible. In field-aided atom migration (FAAM), the external field can exert driving force, enhance the initial energy of the system, and decrease the barrier in the migration path, which makes the atom migration feasible. Conductance and stretching and compressing forces, as measurable variables in stretching and compressing processes, present very useful signals for determining the time to perform FAAM. Following this desirable strategy, we successfully fabricate gold nanogaps with a dimension of 0.38 ±0.05 nm in the experiment, as our calculation simulates.

A Study of Effects of Viscosity on Flow over Slender Inclined Bodies of Revolution

NASA Technical Reports Server (NTRS)

Allen, H Julian; Perkins, Edward W

1951-01-01

The observed flow field about slender inclined bodies of revolution is compared with the calculated characteristics based upon potential theory. The comparison is instructive in indicating the manner in which the effects of viscosity are manifest. Based on this and other studies, a method is developed to allow for viscous effects on the force and moment characteristics of bodies. The calculated force and moment characteristics of two bodies of high fineness ratio are shown to be in good agreement, for most engineering purposes, with experiment. (author)

Charged particle transport in magnetic fields in EGSnrc.

PubMed

Malkov, V N; Rogers, D W O

2016-07-01

To accurately and efficiently implement charged particle transport in a magnetic field in EGSnrc and validate the code for the use in phantom and ion chamber simulations. The effect of the magnetic field on the particle motion and position is determined using one- and three-point numerical integrations of the Lorentz force on the charged particle and is added to the condensed history calculation performed by the EGSnrc PRESTA-II algorithm. The code is tested with a Fano test adapted for the presence of magnetic fields. The code is compatible with all EGSnrc based applications, including egs++. Ion chamber calculations are compared to experimental measurements and the effect of the code on the efficiency and timing is determined. Agreement with the Fano test's theoretical value is obtained at the 0.1% level for large step-sizes and in magnetic fields as strong as 5 T. The NE2571 dose calculations achieve agreement with the experiment within 0.5% up to 1 T beyond which deviations up to 1.2% are observed. Uniform air gaps of 0.5 and 1 mm and a misalignment of the incoming photon beam with the magnetic field are found to produce variations in the normalized dose on the order of 1%. These findings necessitate a clear definition of all experimental conditions to allow for accurate Monte Carlo simulations. It is found that ion chamber simulation times are increased by only 38%, and a 10 × 10 × 6 cm(3) water phantom with (3 mm)(3) voxels experiences a 48% increase in simulation time as compared to the default EGSnrc with no magnetic field. The incorporation of the effect of the magnetic fields in EGSnrc provides the capability to calculate high accuracy ion chamber and phantom doses for the use in MRI-radiation systems. Further, the effect of apparently insignificant experimental details is found to be accentuated by the presence of the magnetic field.

Electromagnetic holographic sensitivity field of two-phase flow in horizontal wells

NASA Astrophysics Data System (ADS)

Zhang, Kuo; Wu, Xi-Ling; Yan, Jing-Fu; Cai, Jia-Tie

2017-03-01

Electromagnetic holographic data are characterized by two modes, suggesting that image reconstruction requires a dual-mode sensitivity field as well. We analyze an electromagnetic holographic field based on tomography theory and Radon inverse transform to derive the expression of the electromagnetic holographic sensitivity field (EMHSF). Then, we apply the EMHSF calculated by using finite-element methods to flow simulations and holographic imaging. The results suggest that the EMHSF based on the partial derivative of radius of the complex electric potential φ is closely linked to the Radon inverse transform and encompasses the sensitivities of the amplitude and phase data. The flow images obtained with inversion using EMHSF better agree with the actual flow patterns. The EMHSF overcomes the limitations of traditional single-mode sensitivity fields.

Calculation of Coherent Radiation from Ultra-short Electron Beams Using a Lienard-Wiechert Based Simulation Code

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

Flacco, A.; Fairchild, M.; Reiche, S.

2004-12-07

The coherent radiation emitted by electrons in high brightness beam-based experiments is important from the viewpoints of both radiation source development, and the understanding and diagnosing the basic physical processes important in beam manipulations at high intensity. While much theoretical work has been developed to aid in calculating aspects of this class of radiation, these methods do not often produce accurate information concerning the experimentally relevant aspects of the radiation. At UCLA, we are particularly interested in coherent synchrotron radiation and the related phenomena of coherent edge radiation, in the context of a fs-beam chicane compression experiment at the BNLmore » ATF. To analyze this and related problems, we have developed a program that acts as an extension to the Lienard-Wiechert-based 3D simulation code TREDI, termed FieldEye. This program allows the evaluation of electromagnetic fields in the time and frequency domain in an arbitrary 2D detector planar area. We discuss here the implementation of the FieldEye code, and give examples of results relevant to the case of the ATF chicane compressor experiment.« less

Transient Electromagnetic Wave Propagation in a Plasma Waveguide

DTIC Science & Technology

2011-10-24

dielectric. The calculation of the propagation characteristics is based upon tangential continuity of the electric and magnetic field components...filament as a time-dependent resistance , we have determined the electron density, the kinetic parameters for electron attachment and recombination, and...wall conductivity simplifies the imposition of the boundary conditions. The tangential component of the electric field and the normal component of the

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.

The deep thermal field of the Upper Rhine Graben

NASA Astrophysics Data System (ADS)

Freymark, Jessica; Sippel, Judith; Scheck-Wenderoth, Magdalena; Bär, Kristian; Stiller, Manfred; Fritsche, Johann-Gerhard; Kracht, Matthias

2017-01-01

The Upper Rhine Graben has a significant socioeconomic relevance as it provides a great potential for geothermal energy production. The key for the utilisation of this energy resource is to understand the controlling factors of the thermal field in this area. We have therefore built a data-based lithospheric-scale 3D structural model of the Upper Rhine Graben and its adjacent areas. In addition, 3D gravity modelling was performed to constrain the internal structure of the crystalline crust consistent with seismic information. Based on this lithosphere scale 3D structural model the present-day conductive thermal field was calculated and compared to measured temperatures. Our results show that the regional thermal field is mainly controlled by the configuration of the upper crust, which has different thermal properties characteristic for the Variscan and Alpine domains. Temperature maxima are predicted for the Upper Rhine Graben where thick insulating Cenozoic sediments cause a thermal blanketing effect and where the underlying crustal units are characterised by high radiogenic heat production. The comparison of calculated and measured temperatures overall shows a reasonable fit, while locally occuring model deviations indicate where a larger influence of groundwater flow may be expected.

Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles

PubMed Central

2011-01-01

We report a reparameterization of the glycosidic torsion χ of the Cornell et al. AMBER force field for RNA, χOL. The parameters remove destabilization of the anti region found in the ff99 force field and thus prevent formation of spurious ladder-like structural distortions in RNA simulations. They also improve the description of the syn region and the syn–anti balance as well as enhance MD simulations of various RNA structures. Although χOL can be combined with both ff99 and ff99bsc0, we recommend the latter. We do not recommend using χOL for B-DNA because it does not improve upon ff99bsc0 for canonical structures. However, it might be useful in simulations of DNA molecules containing syn nucleotides. Our parametrization is based on high-level QM calculations and differs from conventional parametrization approaches in that it incorporates some previously neglected solvation-related effects (which appear to be essential for obtaining correct anti/high-anti balance). Our χOL force field is compared with several previous glycosidic torsion parametrizations. PMID:21921995

Gravity field of Jupiter’s moon Amalthea and the implication on a spacecraft trajectory

NASA Astrophysics Data System (ADS)

Weinwurm, Gudrun

2006-01-01

Before its final plunge into Jupiter in September 2003, GALILEO made a last 'visit' to one of Jupiter's moons - Amalthea. This final flyby of the spacecraft's successful mission occurred on November 5, 2002. In order to analyse the spacecraft data with respect to Amalthea's gravity field, interior models of the moon had to be provided. The method used for this approach is based on the numerical integration of infinitesimal volume elements of a three-axial ellipsoid in elliptic coordinates. To derive the gravity field coefficients of the body, the second method of Neumann was applied. Based on the spacecraft trajectory data provided by the Jet Propulsion Laboratory, GALILEO's velocity perturbations at closest approach could be calculated. The harmonic coefficients of Amalthea's gravity field have been derived up to degree and order six, for both homogeneous and reasonable heterogeneous cases. Founded on these numbers the impact on the trajectory of GALILEO was calculated and compared to existing Doppler data. Furthermore, predictions for future spacecraft flybys were derived. No two-way Doppler-data was available during the flyby and the harmonic coefficients of the gravity field are buried in the one-way Doppler-noise. Nevertheless, the generated gravity field models reflect the most likely interior structure of the moon and can be a basis for further exploration of the Jovian system.

Adaptive beamlet-based finite-size pencil beam dose calculation for independent verification of IMRT and VMAT.

PubMed

Park, Justin C; Li, Jonathan G; Arhjoul, Lahcen; Yan, Guanghua; Lu, Bo; Fan, Qiyong; Liu, Chihray

2015-04-01

The use of sophisticated dose calculation procedure in modern radiation therapy treatment planning is inevitable in order to account for complex treatment fields created by multileaf collimators (MLCs). As a consequence, independent volumetric dose verification is time consuming, which affects the efficiency of clinical workflow. In this study, the authors present an efficient adaptive beamlet-based finite-size pencil beam (AB-FSPB) dose calculation algorithm that minimizes the computational procedure while preserving the accuracy. The computational time of finite-size pencil beam (FSPB) algorithm is proportional to the number of infinitesimal and identical beamlets that constitute an arbitrary field shape. In AB-FSPB, dose distribution from each beamlet is mathematically modeled such that the sizes of beamlets to represent an arbitrary field shape no longer need to be infinitesimal nor identical. As a result, it is possible to represent an arbitrary field shape with combinations of different sized and minimal number of beamlets. In addition, the authors included the model parameters to consider MLC for its rounded edge and transmission. Root mean square error (RMSE) between treatment planning system and conventional FSPB on a 10 × 10 cm(2) square field using 10 × 10, 2.5 × 2.5, and 0.5 × 0.5 cm(2) beamlet sizes were 4.90%, 3.19%, and 2.87%, respectively, compared with RMSE of 1.10%, 1.11%, and 1.14% for AB-FSPB. This finding holds true for a larger square field size of 25 × 25 cm(2), where RMSE for 25 × 25, 2.5 × 2.5, and 0.5 × 0.5 cm(2) beamlet sizes were 5.41%, 4.76%, and 3.54% in FSPB, respectively, compared with RMSE of 0.86%, 0.83%, and 0.88% for AB-FSPB. It was found that AB-FSPB could successfully account for the MLC transmissions without major discrepancy. The algorithm was also graphical processing unit (GPU) compatible to maximize its computational speed. For an intensity modulated radiation therapy (∼12 segments) and a volumetric modulated arc therapy fields (∼90 control points) with a 3D grid size of 2.0 × 2.0 × 2.0 mm(3), dose was computed within 3-5 and 10-15 s timeframe, respectively. The authors have developed an efficient adaptive beamlet-based pencil beam dose calculation algorithm. The fast computation nature along with GPU compatibility has shown better performance than conventional FSPB. This enables the implementation of AB-FSPB in the clinical environment for independent volumetric dose verification.

Role of internal demagnetizing field for the dynamics of a surface-modulated magnonic crystal

NASA Astrophysics Data System (ADS)

Langer, M.; Röder, F.; Gallardo, R. A.; Schneider, T.; Stienen, S.; Gatel, C.; Hübner, R.; Bischoff, L.; Lenz, K.; Lindner, J.; Landeros, P.; Fassbender, J.

2017-05-01

This work aims to demonstrate and understand the key role of local demagnetizing fields in hybrid structures consisting of a continuous thin film with a stripe modulation on top. To understand the complex spin dynamics of these structures, the magnonic crystal was reconstructed in two different ways—performing micromagnetic simulations based on the structural shape as well as based on the internal demagnetizing field, which both are mapped on the nanoscale using electron holography. The simulations yield the frequency-field dependence as well as the angular dependence revealing the governing role of the internal field landscape around the backward-volume geometry. Simple rules for the propagation vector and the mode localization are formulated in order to explain the calculated mode profiles. Treating internal demagnetizing fields equivalent to anisotropies, the complex angle-dependent spin-wave behavior is described for an in-plane rotation of the external field.

Volumetric three-component velocimetry measurements of the turbulent flow around a Rushton turbine

NASA Astrophysics Data System (ADS)

Sharp, Kendra V.; Hill, David; Troolin, Daniel; Walters, Geoffrey; Lai, Wing

2010-01-01

Volumetric three-component velocimetry measurements have been taken of the flow field near a Rushton turbine in a stirred tank reactor. This particular flow field is highly unsteady and three-dimensional, and is characterized by a strong radial jet, large tank-scale ring vortices, and small-scale blade tip vortices. The experimental technique uses a single camera head with three apertures to obtain approximately 15,000 three-dimensional vectors in a cubic volume. These velocity data offer the most comprehensive view to date of this flow field, especially since they are acquired at three Reynolds numbers (15,000, 107,000, and 137,000). Mean velocity fields and turbulent kinetic energy quantities are calculated. The volumetric nature of the data enables tip vortex identification, vortex trajectory analysis, and calculation of vortex strength. Three identification methods for the vortices are compared based on: the calculation of circumferential vorticity; the calculation of local pressure minima via an eigenvalue approach; and the calculation of swirling strength again via an eigenvalue approach. The use of two-dimensional data and three-dimensional data is compared for vortex identification; a `swirl strength' criterion is less sensitive to completeness of the velocity gradient tensor and overall provides clearer identification of the tip vortices. The principal components of the strain rate tensor are also calculated for one Reynolds number case as these measures of stretching and compression have recently been associated with tip vortex characterization. Vortex trajectories and strength compare favorably with those in the literature. No clear dependence of trajectory on Reynolds number is deduced. The visualization of tip vortices up to 140° past blade passage in the highest Reynolds number case is notable and has not previously been shown.

Strain of optic-fiber/giant magnetostrictive film structure in magnetic field by finite element analysis

NASA Astrophysics Data System (ADS)

Hu, Jiafei; Pan, Mengchun; Xin, Jianguang; Chen, Dixiang

2008-12-01

The magnetostrictive transducer is the most important part of the optic-fiber magnetic field sensor, and the optic-fiber/giant magnetostrictive(GMS) film coupled structure is a novel coupling form of the magnetostrictive transducer. Always we analyze the coupled structure based on the entire coupled structure being sputtered GMS material without tail-fibers. In practical application, the coupled structure has tail-fibers without films at two ends. When the entire coupled structure is immersed in the detected magnetic field, the detected magnetic field causes the GMS film strain then causing optic-fiber strain. This strain transmission process is different from it in the coupled structure entirely with GMS films without tail-fibers. The strain transmission relationship can be calculated theoretically in the coupled structure without tail-fibers, but it's complicated to theoretically calculate the strain transmission relationship in the coupled structure with tail-fibers. After large numbers of calculations and analyses by ANSYS software, we figure out some relationships of the two strain transmission processes in the respective structures and the stress distribution in the tail-fibers. These results are helpful to the practical application of the optic-fiber/ GMS film coupled structure.

Chemical nonequilibrium effects on the inviscid flow in the windward plane of symmetry of two simplified shuttle configurations

NASA Technical Reports Server (NTRS)

Lordi, J. A.; Vidal, R. J.; Johnson, C. B.

1973-01-01

A theoretical study was made to delineate the effects of thermochemical nonequilibrium in the inviscid flow field of a representative space shuttle orbiter configuration. The study was based on experimental pressure data which was used as an input to a stream tube computer program. The pressure data from two configurations are tabulated. Calculations were restricted to the windward plane of symmetry and the calculations covered an altitude range from 200,000 to 250,000 feet at velocities of 16,000 to 24,000 feet per second respectively. Angles of attack of 20 and 40 degrees were included. The calculations show that the nonequilibrium effects are confined largely to the entropy layer expect at the highest altitude, where significant nonequilibrium effects are observed in the entire inviscid flow field.

Study on Calculation Model of Culvert Soil Pressure

NASA Astrophysics Data System (ADS)

Liu, Jing; Tian, Xiao-yan; Gao, Xiao-mei

2017-09-01

Culvert diseases are prevalent in highway engineering. There are many factors involved in the occurrence of the disease, and the problem is complex. However, the design cannot accurately determine the role of the soil pressure on the culvert is the main reason to the disease. Based on the theoretical analysis and field test, this paper studies the characteristics of the stress and deformation of the culvert-soil structure. According to the theory of soil mechanics, the calculation model of vertical soil pressure at the top of culvert is determined, and the formula of vertical soil pressure at the top of culvert is deduced. Through the field test of the vertical soil pressure at the top of culvert of several engineering examples, the calculation formula of this paper is verified, which can provide reference for future practical engineering.

Nozzle Free Jet Flows Within the Strong Curved Shock Regime

NASA Technical Reports Server (NTRS)

Shih, Tso-Shin

1975-01-01

A study based on inviscid analysis was conducted to examine the flow field produced from a convergent-divergent nozzle when a strong curved shock occurs. It was found that a certain constraint is imposed on the flow solution of the problem which is the unique feature of the flow within this flow regime, and provides the reason why the inverse method of calculation cannot be employed for these problems. An approximate method was developed to calculate the flow field, and results were obtained for two-dimensional flows. Analysis and calculations were performed for flows with axial symmetry. It is shown that under certain conditions, the vorticity generated at the jet boundary may become infinite and the viscous effect becomes important. Under other conditions, the asymptotic free jet height as well as the corresponding shock geometry were determined.

Magnetic field-temperature phase diagram of multiferroic [(CH3)2NH2] Mn (HCOO) 3

NASA Astrophysics Data System (ADS)

Clune, A. J.; Hughey, K. D.; Lee, C.; Abhyankar, N.; Ding, X.; Dalal, N. S.; Whangbo, M.-H.; Singleton, J.; Musfeldt, J. L.

2017-09-01

We combined pulsed field magnetization and first-principles spin-density calculations to reveal the magnetic field-temperature phase diagram and spin state character in multiferroic [(CH3)2NH2] Mn (HCOO) 3 . Despite similarities with the rare earth manganites, the phase diagram is analogous to other Mn-based quantum magnets with a 0.31 T spin flop, a 15.3 T transition to the fully polarized state, and short-range correlations that persist above the ordering temperature. The experimentally accessible saturation field opens the door to exploration of the high-field phase.

Grain growth prediction based on data assimilation by implementing 4DVar on multi-phase-field model

NASA Astrophysics Data System (ADS)

Ito, Shin-ichi; Nagao, Hiromichi; Kasuya, Tadashi; Inoue, Junya

2017-12-01

We propose a method to predict grain growth based on data assimilation by using a four-dimensional variational method (4DVar). When implemented on a multi-phase-field model, the proposed method allows us to calculate the predicted grain structures and uncertainties in them that depend on the quality and quantity of the observational data. We confirm through numerical tests involving synthetic data that the proposed method correctly reproduces the true phase-field assumed in advance. Furthermore, it successfully quantifies uncertainties in the predicted grain structures, where such uncertainty quantifications provide valuable information to optimize the experimental design.

New Ideas About Granulation Based on Data from the Solar Optical Universal Polarimeter Instrument on Spacelab 2 and Magnetic Data from Big Bear Solar Observatory

NASA Astrophysics Data System (ADS)

Title, A. M.; Tarbell, T. D.; Topka, K. P.; Shine, R. A.; Simon, G. W.; Zirin, H.; SOUP Team

The SOUP flow fields have been compared with carefully aligned magnetograms taken at the BBSO before, during, and after the SOUP images. The magnetic field is observed to exist in locations where either the flow is convergent or on the boundaries of the outflow from a flow cell center. Streamlines calculated from the flow field agree very well with the observed motions of the magnetic field in the BBSO magnetogram movies.

Theoretical study of NMR, infrared and Raman spectra on triple-decker phthalocyanines

NASA Astrophysics Data System (ADS)

Suzuki, Atsushi; Oku, Takeo

2016-02-01

Electronic structures and magnetic properties of multi-decker phthalocyanines were studied by theoretical calculation. Electronic structures, excited processes at multi-states, isotropic chemical shifts of 13C, 14N and 1H-nuclear magnetic resonance (NMR), principle V-tensor in electronic field gradient (EFG) tensor and asymmetry parameters (η), vibration mode in infrared (IR) and Raman spectra of triple-decker phthalocyanines were calculated by density functional theory (DFT) and time-dependent DFT using B3LYP as basis function. Electron density distribution was delocalized on the phthalocyanine rings with electron static potential. Considerable separation of chemical shifts in 13C, 14N and 1H-NMR was originated from nuclear spin interaction between nitrogen and carbon atoms, nuclear quadrupole interaction based on EFG and η of central metal under crystal field. Calculated optical absorption at multi-excited process was derived from overlapping π-orbital on the phthalocyanine rings. The vibration modes in IR and Raman spectra were based on in-plane deformation and stretching vibrations of metal-ligand coordination bond on the deformed structure.

Theoretical and material studies on thin-film electroluminescent devices

NASA Technical Reports Server (NTRS)

Summers, C. J.; Brennan, K. F.

1986-01-01

A theoretical study of resonant tunneling in multilayered heterostructures is presented based on an exact solution of the Schroedinger equation under the application of a constant electric field. By use of the transfer matrix approach, the transmissivity of the structure is determined as a function of the incident electron energy. The approach presented is easily extended to many layer structures where it is more accurate than other existing transfer matrix or WKB models. The transmission resonances are compared to the bound state energies calculated for a finite square well under bias using either an asymmetric square well model or the exact solution of an infinite square well under the application of an electric field. The results show good agreement with other existing models as well as with the bound state energies. The calculations were then applied to a new superlattice structure, the variablly spaced superlattice energy filter, (VSSEP) which is designed such that under bias the spatial quantization levels fully align. Based on these calculations, a new class of resonant tunneling superlattice devices can be designed.

Turbulence Hazard Metric Based on Peak Accelerations for Jetliner Passengers

NASA Technical Reports Server (NTRS)

Stewart, Eric C.

2005-01-01

Calculations are made of the approximate hazard due to peak normal accelerations of an airplane flying through a simulated vertical wind field associated with a convective frontal system. The calculations are based on a hazard metric developed from a systematic application of a generic math model to 1-cosine discrete gusts of various amplitudes and gust lengths. The math model simulates the three degree-of- freedom longitudinal rigid body motion to vertical gusts and includes (1) fuselage flexibility, (2) the lag in the downwash from the wing to the tail, (3) gradual lift effects, (4) a simplified autopilot, and (5) motion of an unrestrained passenger in the rear cabin. Airplane and passenger response contours are calculated for a matrix of gust amplitudes and gust lengths. The airplane response contours are used to develop an approximate hazard metric of peak normal accelerations as a function of gust amplitude and gust length. The hazard metric is then applied to a two-dimensional simulated vertical wind field of a convective frontal system. The variations of the hazard metric with gust length and airplane heading are demonstrated.

Exchange coupling and magnetic anisotropy of exchanged-biased quantum tunnelling single-molecule magnet Ni3Mn2 complexes using theoretical methods based on Density Functional Theory.

PubMed

Gómez-Coca, Silvia; Ruiz, Eliseo

2012-03-07

The magnetic properties of a new family of single-molecule magnet Ni(3)Mn(2) complexes were studied using theoretical methods based on Density Functional Theory (DFT). The first part of this study is devoted to analysing the exchange coupling constants, focusing on the intramolecular as well as the intermolecular interactions. The calculated intramolecular J values were in excellent agreement with the experimental data, which show that all the couplings are ferromagnetic, leading to an S = 7 ground state. The intermolecular interactions were investigated because the two complexes studied do not show tunnelling at zero magnetic field. Usually, this exchange-biased quantum tunnelling is attributed to the presence of intermolecular interactions calculated with the help of theoretical methods. The results indicate the presence of weak intermolecular antiferromagnetic couplings that cannot explain the ferromagnetic value found experimentally for one of the systems. In the second part, the goal is to analyse magnetic anisotropy through the calculation of the zero-field splitting parameters (D and E), using DFT methods including the spin-orbit effect.

Ab Initio Molecular Dynamics and Lattice Dynamics-Based Force Field for Modeling Hexagonal Boron Nitride in Mechanical and Interfacial Applications.

PubMed

Govind Rajan, Ananth; Strano, Michael S; Blankschtein, Daniel

2018-04-05

Hexagonal boron nitride (hBN) is an up-and-coming two-dimensional material, with applications in electronic devices, tribology, and separation membranes. Herein, we utilize density-functional-theory-based ab initio molecular dynamics (MD) simulations and lattice dynamics calculations to develop a classical force field (FF) for modeling hBN. The FF predicts the crystal structure, elastic constants, and phonon dispersion relation of hBN with good accuracy and exhibits remarkable agreement with the interlayer binding energy predicted by random phase approximation calculations. We demonstrate the importance of including Coulombic interactions but excluding 1-4 intrasheet interactions to obtain the correct phonon dispersion relation. We find that improper dihedrals do not modify the bulk mechanical properties and the extent of thermal vibrations in hBN, although they impact its flexural rigidity. Combining the FF with the accurate TIP4P/Ice water model yields excellent agreement with interaction energies predicted by quantum Monte Carlo calculations. Our FF should enable an accurate description of hBN interfaces in classical MD simulations.

Error analysis regarding the calculation of nonlinear force-free field

NASA Astrophysics Data System (ADS)

Liu, S.; Zhang, H. Q.; Su, J. T.

2012-02-01

Magnetic field extrapolation is an alternative method to study chromospheric and coronal magnetic fields. In this paper, two semi-analytical solutions of force-free fields (Low and Lou in Astrophys. J. 352:343, 1990) have been used to study the errors of nonlinear force-free (NLFF) fields based on force-free factor α. Three NLFF fields are extrapolated by approximate vertical integration (AVI) Song et al. (Astrophys. J. 649:1084, 2006), boundary integral equation (BIE) Yan and Sakurai (Sol. Phys. 195:89, 2000) and optimization (Opt.) Wiegelmann (Sol. Phys. 219:87, 2004) methods. Compared with the first semi-analytical field, it is found that the mean values of absolute relative standard deviations (RSD) of α along field lines are about 0.96-1.19, 0.63-1.07 and 0.43-0.72 for AVI, BIE and Opt. fields, respectively. While for the second semi-analytical field, they are about 0.80-1.02, 0.67-1.34 and 0.33-0.55 for AVI, BIE and Opt. fields, respectively. As for the analytical field, the calculation error of <| RSD|> is about 0.1˜0.2. It is also found that RSD does not apparently depend on the length of field line. These provide the basic estimation on the deviation of extrapolated field obtained by proposed methods from the real force-free field.

Studies of Cosmic Ray Modulation and Energetic Particle Propagation in Time-Dependent 3-Dimensional Heliospheric Magnetic Fields

NASA Technical Reports Server (NTRS)

Zhang, Ming

2005-01-01

The primary goal of this project was to perform theoretical calculations of propagation of cosmic rays and energetic particles in 3-dimensional heliospheric magnetic fields. We used Markov stochastic process simulation to achieve to this goal. We developed computation software that can be used to study particle propagation in, as two examples of heliospheric magnetic fields that have to be treated in 3 dimensions, a heliospheric magnetic field suggested by Fisk (1996) and a global heliosphere including the region beyond the termination shock. The results from our model calculations were compared with particle measurements from Ulysses, Earth-based spacecraft such as IMP-8, WIND and ACE, Voyagers and Pioneers in outer heliosphere for tests of the magnetic field models. We particularly looked for features of particle variations that can allow us to significantly distinguish the Fisk magnetic field from the conventional Parker spiral field. The computer code will eventually lead to a new generation of integrated software for solving complicated problems of particle acceleration, propagation and modulation in realistic 3-dimensional heliosphere of realistic magnetic fields and the solar wind with a single computation approach.

CALCULATION OF GAMMA SPECTRA IN A PLASTIC SCINTILLATOR FOR ENERGY CALIBRATIONAND DOSE COMPUTATION.

PubMed

Kim, Chankyu; Yoo, Hyunjun; Kim, Yewon; Moon, Myungkook; Kim, Jong Yul; Kang, Dong Uk; Lee, Daehee; Kim, Myung Soo; Cho, Minsik; Lee, Eunjoong; Cho, Gyuseong

2016-09-01

Plastic scintillation detectors have practical advantages in the field of dosimetry. Energy calibration of measured gamma spectra is important for dose computation, but it is not simple in the plastic scintillators because of their different characteristics and a finite resolution. In this study, the gamma spectra in a polystyrene scintillator were calculated for the energy calibration and dose computation. Based on the relationship between the energy resolution and estimated energy broadening effect in the calculated spectra, the gamma spectra were simply calculated without many iterations. The calculated spectra were in agreement with the calculation by an existing method and measurements. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Non-perturbative background field calculations

NASA Astrophysics Data System (ADS)

Stephens, C. R.

1988-01-01

New methods are developed for calculating one loop functional determinants in quantum field theory. Instead of relying on a calculation of all the eigenvalues of the small fluctuation equation, these techniques exploit the ability of the proper time formalism to reformulate an infinite dimensional field theoretic problem into a finite dimensional covariant quantum mechanical analog, thereby allowing powerful tools such as the method of Jacobi fields to be used advantageously in a field theory setting. More generally the methods developed herein should be extremely valuable when calculating quantum processes in non-constant background fields, offering a utilitarian alternative to the two standard methods of calculation—perturbation theory in the background field or taking the background field into account exactly. The formalism developed also allows for the approximate calculation of covariances of partial differential equations from a knowledge of the solutions of a homogeneous ordinary differential equation.

High quality NMR structures: a new force field with implicit water and membrane solvation for Xplor-NIH.

PubMed

Tian, Ye; Schwieters, Charles D; Opella, Stanley J; Marassi, Francesca M

2017-01-01

Structure determination of proteins by NMR is unique in its ability to measure restraints, very accurately, in environments and under conditions that closely mimic those encountered in vivo. For example, advances in solid-state NMR methods enable structure determination of membrane proteins in detergent-free lipid bilayers, and of large soluble proteins prepared by sedimentation, while parallel advances in solution NMR methods and optimization of detergent-free lipid nanodiscs are rapidly pushing the envelope of the size limit for both soluble and membrane proteins. These experimental advantages, however, are partially squandered during structure calculation, because the commonly used force fields are purely repulsive and neglect solvation, Van der Waals forces and electrostatic energy. Here we describe a new force field, and updated energy functions, for protein structure calculations with EEFx implicit solvation, electrostatics, and Van der Waals Lennard-Jones forces, in the widely used program Xplor-NIH. The new force field is based primarily on CHARMM22, facilitating calculations with a wider range of biomolecules. The new EEFx energy function has been rewritten to enable OpenMP parallelism, and optimized to enhance computation efficiency. It implements solvation, electrostatics, and Van der Waals energy terms together, thus ensuring more consistent and efficient computation of the complete nonbonded energy lists. Updates in the related python module allow detailed analysis of the interaction energies and associated parameters. The new force field and energy function work with both soluble proteins and membrane proteins, including those with cofactors or engineered tags, and are very effective in situations where there are sparse experimental restraints. Results obtained for NMR-restrained calculations with a set of five soluble proteins and five membrane proteins show that structures calculated with EEFx have significant improvements in accuracy, precision, and conformation, and that structure refinement can be obtained by short relaxation with EEFx to obtain improvements in these key metrics. These developments broaden the range of biomolecular structures that can be calculated with high fidelity from NMR restraints.

Electronic, magnetic properties and phase diagrams of system with Fe4N compound: An ab initio calculations and Monte Carlo study

NASA Astrophysics Data System (ADS)

Masrour, R.; Jabar, A.; Hlil, E. K.

2018-05-01

Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full potential Linear Augmented Plane Wave (FLAPW) method, are performed to investigate the electronic and magnetic properties of the Fe4N compound. Polarized spin and spin-orbit coupling are included in calculations within the framework of the ferromagnetic state between Fe(I) and Fe(II) in Fe4N compound. We have used the obtained data from abinitio calculations as an input in Monte Carlo simulation to calculate the magnetic properties of this compounds such as the ground state phase diagrams, total and partial magnetization of Fe(I) and Fe(II) as well as the transition temperatures are computed. The variation of magnetization with the crystal field are also studied. The magnetic hysteresis cycle of the same Fe4N compound are determined for different values of temperatures and crystal field values. The two-step hysteresis loop are evidenced, which is typical for Fe4N structure. The ferromagnetic and superparamagnetic phase is observed as well.

Force fields for describing the solution-phase synthesis of shape-selective metal nanoparticles

NASA Astrophysics Data System (ADS)

Zhou, Ya; Al-Saidi, Wissam; Fichthorn, Kristen

2013-03-01

Polyvinylpyrrolidone (PVP) and polyethylene oxide (PEO) are structure-directing agents that exhibit different performance in the polyol synthesis of Ag nanostructures. The success of these structure-directing agents in selective nanostructure synthesis is often attributed to their selective binding to Ag(100) facets. We use first-principles, density-functional theory (DFT) calculations in a vacuum environment to show that PVP has a stronger preference to bind to Ag(100) than to Ag(111), whereas PEO exhibits much weaker selectivity. To understand the role of solvent in the surface-sensitive binding, we develop classical force fields to describe the interactions of the structure-directing (PVP and PEO) and solvent (ethylene glycol) molecules with various Ag substrates. We parameterize the force fields through force-and-energy matching to DFT results using simulated annealing. We validate the force fields by comparisons to DFT and experimental binding energies. Our force fields reproduce the surface-sensitive binding predicted by DFT calculations. Molecular dynamics simulations based on these force fields can be used to reveal the role of solvent, polymer chain length, and polymer concentration in the selective synthesis of Ag nanostructures.

SU-E-T-632: Preliminary Study On Treating Nose Skin Using Energy and Intensity Modulated Electron Beams with Monte Carlo Based Dose Calculations

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

Jin, L; Eldib, A; Li, J

Purpose: Uneven nose surfaces and air cavities underneath and the use of bolus present complexity and dose uncertainty when using a single electron energy beam to plan treatments of nose skin with a pencil beam-based planning system. This work demonstrates more accurate dose calculation and more optimal planning using energy and intensity modulated electron radiotherapy (MERT) delivered with a pMLC. Methods: An in-house developed Monte Carlo (MC)-based dose calculation/optimization planning system was employed for treatment planning. Phase space data (6, 9, 12 and 15 MeV) were used as an input source for MC dose calculations for the linac. To reducemore » the scatter-caused penumbra, a short SSD (61 cm) was used. Our previous work demonstrates good agreement in percentage depth dose and off-axis dose between calculations and film measurement for various field sizes. A MERT plan was generated for treating the nose skin using a patient geometry and a dose volume histogram (DVH) was obtained. The work also shows the comparison of 2D dose distributions between a clinically used conventional single electron energy plan and the MERT plan. Results: The MERT plan resulted in improved target dose coverage as compared to the conventional plan, which demonstrated a target dose deficit at the field edge. The conventional plan showed higher dose normal tissue irradiation underneath the nose skin while the MERT plan resulted in improved conformity and thus reduces normal tissue dose. Conclusion: This preliminary work illustrates that MC-based MERT planning is a promising technique in treating nose skin, not only providing more accurate dose calculation, but also offering an improved target dose coverage and conformity. In addition, this technique may eliminate the necessity of bolus, which often produces dose delivery uncertainty due to the air gaps that may exist between the bolus and skin.« less

MCNP-based computational model for the Leksell gamma knife.

PubMed

Trnka, Jiri; Novotny, Josef; Kluson, Jaroslav

2007-01-01

We have focused on the usage of MCNP code for calculation of Gamma Knife radiation field parameters with a homogenous polystyrene phantom. We have investigated several parameters of the Leksell Gamma Knife radiation field and compared the results with other studies based on EGS4 and PENELOPE code as well as the Leksell Gamma Knife treatment planning system Leksell GammaPlan (LGP). The current model describes all 201 radiation beams together and simulates all the sources in the same time. Within each beam, it considers the technical construction of the source, the source holder, collimator system, the spherical phantom, and surrounding material. We have calculated output factors for various sizes of scoring volumes, relative dose distributions along basic planes including linear dose profiles, integral doses in various volumes, and differential dose volume histograms. All the parameters have been calculated for each collimator size and for the isocentric configuration of the phantom. We have found the calculated output factors to be in agreement with other authors' works except the case of 4 mm collimator size, where averaging over the scoring volume and statistical uncertainties strongly influences the calculated results. In general, all the results are dependent on the choice of the scoring volume. The calculated linear dose profiles and relative dose distributions also match independent studies and the Leksell GammaPlan, but care must be taken about the fluctuations within the plateau, which can influence the normalization, and accuracy in determining the isocenter position, which is important for comparing different dose profiles. The calculated differential dose volume histograms and integral doses have been compared with data provided by the Leksell GammaPlan. The dose volume histograms are in good agreement as well as integral doses calculated in small calculation matrix volumes. However, deviations in integral doses up to 50% can be observed for large volumes such as for the total skull volume. The differences observed in treatment of scattered radiation between the MC method and the LGP may be important in this case. We have also studied the influence of differential direction sampling of primary photons and have found that, due to the anisotropic sampling, doses around the isocenter deviate from each other by up to 6%. With caution about the details of the calculation settings, it is possible to employ the MCNP Monte Carlo code for independent verification of the Leksell Gamma Knife radiation field properties.

Direct Simulation of Extinction in a Slab of Spherical Particles

NASA Technical Reports Server (NTRS)

Mackowski, D.W.; Mishchenko, Michael I.

2013-01-01

The exact multiple sphere superposition method is used to calculate the coherent and incoherent contributions to the ensemble-averaged electric field amplitude and Poynting vector in systems of randomly positioned nonabsorbing spherical particles. The target systems consist of cylindrical volumes, with radius several times larger than length, containing spheres with positional configurations generated by a Monte Carlo sampling method. Spatially dependent values for coherent electric field amplitude, coherent energy flux, and diffuse energy flux, are calculated by averaging of exact local field and flux values over multiple configurations and over spatially independent directions for fixed target geometry, sphere properties, and sphere volume fraction. Our results reveal exponential attenuation of the coherent field and the coherent energy flux inside the particulate layer and thereby further corroborate the general methodology of the microphysical radiative transfer theory. An effective medium model based on plane wave transmission and reflection by a plane layer is used to model the dependence of the coherent electric field on particle packing density. The effective attenuation coefficient of the random medium, computed from the direct simulations, is found to agree closely with effective medium theories and with measurements. In addition, the simulation results reveal the presence of a counter-propagating component to the coherent field, which arises due to the internal reflection of the main coherent field component by the target boundary. The characteristics of the diffuse flux are compared to, and found to be consistent with, a model based on the diffusion approximation of the radiative transfer theory.

Non-linear non-local molecular electrodynamics with nano-optical fields.

PubMed

Chernyak, Vladimir Y; Saurabh, Prasoon; Mukamel, Shaul

2015-10-28

The interaction of optical fields sculpted on the nano-scale with matter may not be described by the dipole approximation since the fields may vary appreciably across the molecular length scale. Rather than incrementally adding higher multipoles, it is advantageous and more physically transparent to describe the optical process using non-local response functions that intrinsically include all multipoles. We present a semi-classical approach for calculating non-local response functions based on the minimal coupling Hamiltonian. The first, second, and third order response functions are expressed in terms of correlation functions of the charge and the current densities. This approach is based on the gauge invariant current rather than the polarization, and on the vector potential rather than the electric and magnetic fields.

Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

NASA Technical Reports Server (NTRS)

Jaffe, Richard; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

Calculation of the force acting on a micro-sized particle with optical vortex array laser beam tweezers

NASA Astrophysics Data System (ADS)

Kuo, Chun-Fu; Chu, Shu-Chun

2013-03-01

Optical vortices possess several special properties, including carrying optical angular momentum (OAM) and exhibiting zero intensity. Vortex array laser beams have attracts many interests due to its special mesh field distributions, which show great potential in the application of multiple optical traps and dark optical traps. Previously study developed an Ince-Gaussian Mode (IGM)-based vortex array laser beam1. This study develops a simulation model based on the discrete dipole approximation (DDA) method for calculating the resultant force acting on a micro-sized spherical dielectric particle that situated at the beam waist of the IGM-based vortex array laser beams1.

Research on stellarator-mirror fission-fusion hybrid

NASA Astrophysics Data System (ADS)

Moiseenko, V. E.; Kotenko, V. G.; Chernitskiy, S. V.; Nemov, V. V.; Ågren, O.; Noack, K.; Kalyuzhnyi, V. N.; Hagnestål, A.; Källne, J.; Voitsenya, V. S.; Garkusha, I. E.

2014-09-01

The development of a stellarator-mirror fission-fusion hybrid concept is reviewed. The hybrid comprises of a fusion neutron source and a powerful sub-critical fast fission reactor core. The aim is the transmutation of spent nuclear fuel and safe fission energy production. In its fusion part, neutrons are generated in deuterium-tritium (D-T) plasma, confined magnetically in a stellarator-type system with an embedded magnetic mirror. Based on kinetic calculations, the energy balance for such a system is analyzed. Neutron calculations have been performed with the MCNPX code, and the principal design of the reactor part is developed. Neutron outflux at different outer parts of the reactor is calculated. Numerical simulations have been performed on the structure of a magnetic field in a model of the stellarator-mirror device, and that is achieved by switching off one or two coils of toroidal field in the Uragan-2M torsatron. The calculations predict the existence of closed magnetic surfaces under certain conditions. The confinement of fast particles in such a magnetic trap is analyzed.

New method for estimation of fluence complexity in IMRT fields and correlation with gamma analysis

NASA Astrophysics Data System (ADS)

Hanušová, T.; Vondráček, V.; Badraoui-Čuprová, K.; Horáková, I.; Koniarová, I.

2015-01-01

A new method for estimation of fluence complexity in Intensity Modulated Radiation Therapy (IMRT) fields is proposed. Unlike other previously published works, it is based on portal images calculated by the Portal Dose Calculation algorithm in Eclipse (version 8.6, Varian Medical Systems) in the plane of the EPID aS500 detector (Varian Medical Systems). Fluence complexity is given by the number and the amplitudes of dose gradients in these matrices. Our method is validated using a set of clinical plans where fluence has been smoothed manually so that each plan has a different level of complexity. Fluence complexity calculated with our tool is in accordance with the different levels of smoothing as well as results of gamma analysis, when calculated and measured dose matrices are compared. Thus, it is possible to estimate plan complexity before carrying out the measurement. If appropriate thresholds are determined which would distinguish between acceptably and overly modulated plans, this might save time in the re-planning and re-measuring process.

Modeling and calculation of turbulent lifted diffusion flames

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

Sanders, J.P.H.; Lamers, A.P.G.G.

1994-01-01

Liftoff heights of turbulent diffusion flames have been modeled using the laminar diffusion flamelet concept of Peters and Williams. The strain rate of the smallest eddies is used as the stretch describing parameter, instead of the more common scalar dissipation rate. The h(U) curve, which is the mean liftoff height as a function of fuel exit velocity can be accurately predicted, while this was impossible with the scalar dissipation rate. Liftoff calculations performed in the flames as well as in the equivalent isothermal jets, using a standard k-[epsilon] turbulence model yield approximately the same correct slope for the h(U) curvemore » while the offset has to be reproduced by choosing an appropriate coefficient in the strain rate model. For the flame calculations a model for the pdf of the fluctuating flame base is proposed. The results are insensitive to its width. The temperature field is qualitatively different from the field calculated by Bradley et al. who used a premixed flamelet model for diffusion flames.« less

A Fast Method to Calculate the Spatial Impulse Response for 1-D Linear Ultrasonic Phased Array Transducers

PubMed Central

Zou, Cheng; Sun, Zhenguo; Cai, Dong; Muhammad, Salman; Zhang, Wenzeng; Chen, Qiang

2016-01-01

A method is developed to accurately determine the spatial impulse response at the specifically discretized observation points in the radiated field of 1-D linear ultrasonic phased array transducers with great efficiency. In contrast, the previously adopted solutions only optimize the calculation procedure for a single rectangular transducer and required approximation considerations or nonlinear calculation. In this research, an algorithm that follows an alternative approach to expedite the calculation of the spatial impulse response of a rectangular linear array is presented. The key assumption for this algorithm is that the transducer apertures are identical and linearly distributed on an infinite rigid plane baffled with the same pitch. Two points in the observation field, which have the same position relative to two transducer apertures, share the same spatial impulse response that contributed from corresponding transducer, respectively. The observation field is discretized specifically to meet the relationship of equality. The analytical expressions of the proposed algorithm, based on the specific selection of the observation points, are derived to remove redundant calculations. In order to measure the proposed methodology, the simulation results obtained from the proposed method and the classical summation method are compared. The outcomes demonstrate that the proposed strategy can speed up the calculation procedure since it accelerates the speed-up ratio which relies upon the number of discrete points and the number of the array transducers. This development will be valuable in the development of advanced and faster linear ultrasonic phased array systems. PMID:27834799

Human exposure assessment in the near field of GSM base-station antennas using a hybrid finite element/method of moments technique.

PubMed

Meyer, Frans J C; Davidson, David B; Jakobus, Ulrich; Stuchly, Maria A

2003-02-01

A hybrid finite-element method (FEM)/method of moments (MoM) technique is employed for specific absorption rate (SAR) calculations in a human phantom in the near field of a typical group special mobile (GSM) base-station antenna. The MoM is used to model the metallic surfaces and wires of the base-station antenna, and the FEM is used to model the heterogeneous human phantom. The advantages of each of these frequency domain techniques are, thus, exploited, leading to a highly efficient and robust numerical method for addressing this type of bioelectromagnetic problem. The basic mathematical formulation of the hybrid technique is presented. This is followed by a discussion of important implementation details-in particular, the linear algebra routines for sparse, complex FEM matrices combined with dense MoM matrices. The implementation is validated by comparing results to MoM (surface equivalence principle implementation) and finite-difference time-domain (FDTD) solutions of human exposure problems. A comparison of the computational efficiency of the different techniques is presented. The FEM/MoM implementation is then used for whole-body and critical-organ SAR calculations in a phantom at different positions in the near field of a base-station antenna. This problem cannot, in general, be solved using the MoM or FDTD due to computational limitations. This paper shows that the specific hybrid FEM/MoM implementation is an efficient numerical tool for accurate assessment of human exposure in the near field of base-station antennas.

Theoretical Evaluation of Electromagnetic Emissions from GSM900 Mobile Telephony Base Stations in the West Bank and Gaza Strip-Palestine.

PubMed

Lahham, Adnan; Alkbash, Jehad Abu; ALMasri, Hussien

2017-04-20

Theoretical assessments of power density in far-field conditions were used to evaluate the levels of environmental electromagnetic frequencies from selected GSM900 macrocell base stations in the West Bank and Gaza Strip. Assessments were based on calculating the power densities using commercially available software (RF-Map from Telstra Research Laboratories-Australia). Calculations were carried out for single base stations with multiantenna systems and also for multiple base stations with multiantenna systems at 1.7 m above the ground level. More than 100 power density levels were calculated at different locations around the investigated base stations. These locations include areas accessible to the general public (schools, parks, residential areas, streets and areas around kindergartens). The maximum calculated electromagnetic emission level resulted from a single site was 0.413 μW cm-2 and found at Hizma town near Jerusalem. Average maximum power density from all single sites was 0.16 μW cm-2. The results of all calculated power density levels in 100 locations distributed over the West Bank and Gaza were nearly normally distributed with a peak value of ~0.01% of the International Commission on Non-Ionizing Radiation Protection's limit recommended for general public. Comparison between calculated and experimentally measured value of maximum power density from a base station showed that calculations overestimate the actual measured power density by ~27%. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Non-equilibrium radiation from viscous chemically reacting two-phase exhaust plumes

NASA Technical Reports Server (NTRS)

Penny, M. M.; Smith, S. D.; Mikatarian, R. R.; Ring, L. R.; Anderson, P. G.

1976-01-01

A knowledge of the structure of the rocket exhaust plumes is necessary to solve problems involving plume signatures, base heating, plume/surface interactions, etc. An algorithm is presented which treats the viscous flow of multiphase chemically reacting fluids in a two-dimensional or axisymmetric supersonic flow field. The gas-particle flow solution is fully coupled with the chemical kinetics calculated using an implicit scheme to calculate chemical production rates. Viscous effects include chemical species diffusion with the viscosity coefficient calculated using a two-equation turbulent kinetic energy model.

Improved locality of the phase-field lattice-Boltzmann model for immiscible fluids at high density ratios

NASA Astrophysics Data System (ADS)

Fakhari, Abbas; Mitchell, Travis; Leonardi, Christopher; Bolster, Diogo

2017-11-01

Based on phase-field theory, we introduce a robust lattice-Boltzmann equation for modeling immiscible multiphase flows at large density and viscosity contrasts. Our approach is built by modifying the method proposed by Zu and He [Phys. Rev. E 87, 043301 (2013), 10.1103/PhysRevE.87.043301] in such a way as to improve efficiency and numerical stability. In particular, we employ a different interface-tracking equation based on the so-called conservative phase-field model, a simplified equilibrium distribution that decouples pressure and velocity calculations, and a local scheme based on the hydrodynamic distribution functions for calculation of the stress tensor. In addition to two distribution functions for interface tracking and recovery of hydrodynamic properties, the only nonlocal variable in the proposed model is the phase field. Moreover, within our framework there is no need to use biased or mixed difference stencils for numerical stability and accuracy at high density ratios. This not only simplifies the implementation and efficiency of the model, but also leads to a model that is better suited to parallel implementation on distributed-memory machines. Several benchmark cases are considered to assess the efficacy of the proposed model, including the layered Poiseuille flow in a rectangular channel, Rayleigh-Taylor instability, and the rise of a Taylor bubble in a duct. The numerical results are in good agreement with available numerical and experimental data.

Modeling super-resolution SERS using a T-matrix method to elucidate molecule-nanoparticle coupling and the origins of localization errors

NASA Astrophysics Data System (ADS)

Heaps, Charles W.; Schatz, George C.

2017-06-01

A computational method to model diffraction-limited images from super-resolution surface-enhanced Raman scattering microscopy is introduced. Despite significant experimental progress in plasmon-based super-resolution imaging, theoretical predictions of the diffraction limited images remain a challenge. The method is used to calculate localization errors and image intensities for a single spherical gold nanoparticle-molecule system. The light scattering is calculated using a modification of generalized Mie (T-matrix) theory with a point dipole source and diffraction limited images are calculated using vectorial diffraction theory. The calculation produces the multipole expansion for each emitter and the coherent superposition of all fields. Imaging the constituent fields in addition to the total field provides new insight into the strong coupling between the molecule and the nanoparticle. Regardless of whether the molecular dipole moment is oriented parallel or perpendicular to the nanoparticle surface, the anisotropic excitation distorts the center of the nanoparticle as measured by the point spread function by approximately fifty percent of the particle radius toward to the molecule. Inspection of the nanoparticle multipoles reveals that distortion arises from a weak quadrupole resonance interfering with the dipole field in the nanoparticle. When the nanoparticle-molecule fields are in-phase, the distorted nanoparticle field dominates the observed image. When out-of-phase, the nanoparticle and molecule are of comparable intensity and interference between the two emitters dominates the observed image. The method is also applied to different wavelengths and particle radii. At off-resonant wavelengths, the method predicts images closer to the molecule not because of relative intensities but because of greater distortion in the nanoparticle. The method is a promising approach to improving the understanding of plasmon-enhanced super-resolution experiments.

Calculation of solar wind flows about terrestrial planets

NASA Technical Reports Server (NTRS)

Stahara, S. S.; Spreiter, J. R.

1982-01-01

A computational model was developed for the determination of the plasma and magnetic field properties of the global interaction of the solar wind with terrestrial planetary magneto/ionospheres. The theoretical method is based on an established single fluid, steady, dissipationless, magnetohydrodynamic continuum model, and is appropriate for the calculation of supersonic, super Alfvenic solar wind flow past terrestrial planets. A summary is provided of the important research results.

Computational Model of D-Region Ion Production Caused by Energetic Electron Precipitations Based on General Monte Carlo Transport Calculations

NASA Astrophysics Data System (ADS)

Kouznetsov, A.; Cully, C. M.

2017-12-01

During enhanced magnetic activities, large ejections of energetic electrons from radiation belts are deposited in the upper polar atmosphere where they play important roles in its physical and chemical processes, including VLF signals subionospheric propagation. Electron deposition can affect D-Region ionization, which are estimated based on ionization rates derived from energy depositions. We present a model of D-region ion production caused by an arbitrary (in energy and pitch angle) distribution of fast (10 keV - 1 MeV) electrons. The model relies on a set of pre-calculated results obtained using a general Monte Carlo approach with the latest version of the MCNP6 (Monte Carlo N-Particle) code for the explicit electron tracking in magnetic fields. By expressing those results using the ionization yield functions, the pre-calculated results are extended to cover arbitrary magnetic field inclinations and atmospheric density profiles, allowing ionization rate altitude profile computations in the range of 20 and 200 km at any geographic point of interest and date/time by adopting results from an external atmospheric density model (e.g. NRLMSISE-00). The pre-calculated MCNP6 results are stored in a CDF (Common Data Format) file, and IDL routines library is written to provide an end-user interface to the model.

An Informal Overview of the Unitary Group Approach

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

Sonnad, V.; Escher, J.; Kruse, M.

The Unitary Groups Approach (UGA) is an elegant and conceptually unified approach to quantum structure calculations. It has been widely used in molecular structure calculations, and holds the promise of a single computational approach to structure calculations in a variety of different fields. We explore the possibility of extending the UGA to computations in atomic and nuclear structure as a simpler alternative to traditional Racah algebra-based approaches. We provide a simple introduction to the basic UGA and consider some of the issues in using the UGA with spin-dependent, multi-body Hamiltonians requiring multi-shell bases adapted to additional symmetries. While the UGAmore » is perfectly capable of dealing with such problems, it is seen that the complexity rises dramatically, and the UGA is not at this time, a simpler alternative to Racah algebra-based approaches.« less

The contribution of inductive electric fields to particle energization in the inner magnetosphere

NASA Astrophysics Data System (ADS)

Ilie, R.; Toth, G.; Liemohn, M. W.; Chan, A. A.

2017-12-01

Assessing the relative contribution of potential versus inductive electric fields at the energization of the hot ion population in the inner magnetosphere is only possible by thorough examination of the time varying magnetic field and current systems using global modeling of the entire system. We present here a method to calculate the inductive and potential components of electric field in the entire magnetosphere region. This method is based on the Helmholtz vector decomposition of the motional electric field as calculated by the BATS-R-US model, and is subject to boundary conditions. This approach removes the need to trace independent field lines and lifts the assumption that the magnetic field lines can be treated as frozen in a stationary ionosphere. In order to quantify the relative contributions of potential and inductive electric fields at driving plasma sheet ions into the inner magnetosphere, we apply this method for the March 17th, 2013 geomagnetic storm. We present here the consequences of slow continuous changes in the geomagnetic field as well as the strong tail dipolarizations on the distortion of the near-Earth magnetic field and current systems. Our findings indicate that the inductive component of the electric field is comparable, and even higher at times than the potential component, suggesting that the electric field induced by the time varying magnetic field plays a crucial role in the overall particle energization in the inner magnetosphere.

Femtosecond time-domain observation of atmospheric absorption in the near-infrared spectrum

NASA Astrophysics Data System (ADS)

Hammond, T. J.; Monchocé, Sylvain; Zhang, Chunmei; Brown, Graham G.; Corkum, P. B.; Villeneuve, D. M.

2016-12-01

As light propagates through a medium, absorption caused by electronic or rovibrational transitions is evident in the transmitted spectrum. The incident electromagnetic field polarizes the medium and the absorption is due to the imaginary part of the linear susceptibility. In the time domain, the field establishes a coherence in the medium that radiates out of phase with the initial field. This coherence can persist for tens of picoseconds in atmospheric molecules such as H2O . We propagate a few-cycle laser pulse centered at 1.8 μ m through the atmosphere and measure the long-lasting molecular coherence in the time domain by high-order harmonic cross correlation. The measured optical free-induction decay of the pulse is compared with a calculation based on the calculated rovibrational spectrum of H2O absorption.

Numerical investigation of turbulent channel flow

NASA Technical Reports Server (NTRS)

Moin, P.; Kim, J.

1981-01-01

Fully developed turbulent channel flow was simulated numerically at Reynolds number 13800, based on centerline velocity and channel halt width. The large-scale flow field was obtained by directly integrating the filtered, three dimensional, time dependent, Navier-Stokes equations. The small-scale field motions were simulated through an eddy viscosity model. The calculations were carried out on the ILLIAC IV computer with up to 516,096 grid points. The computed flow field was used to study the statistical properties of the flow as well as its time dependent features. The agreement of the computed mean velocity profile, turbulence statistics, and detailed flow structures with experimental data is good. The resolvable portion of the statistical correlations appearing in the Reynolds stress equations are calculated. Particular attention is given to the examination of the flow structure in the vicinity of the wall.

TeV Cosmic-Ray Anisotropy from the Magnetic Field at the Heliospheric Boundary

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

López-Barquero, V.; Xu, S.; Desiati, P.

We performed numerical calculations to test the suggestion by Desiati and Lazarian that the anisotropies of TeV cosmic rays may arise from their interactions with the heliosphere. For this purpose, we used a magnetic field model of the heliosphere and performed direct numerical calculations of particle trajectories. Unlike earlier papers testing the idea, we did not employ time-reversible techniques that are based on Liouville’s theorem. We showed numerically that for scattering by the heliosphere, the conditions of Liouville’s theorem are not satisfied, and the adiabatic approximation and time-reversibility of the particle trajectories are not valid. Our results indicate sensitivity tomore » the magnetic structure of the heliospheric magnetic field, and we expect that this will be useful for probing this structure in future research.« less

SU-F-T-436: A Method to Evaluate Dosimetric Properties of SFGRT in Eclipse TPS

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

Xu, M; Tobias, R; Pankuch, M

Purpose: The objective was to develop a method for dose distribution calculation of spatially-fractionated-GRID-radiotherapy (SFGRT) in Eclipse treatment-planning-system (TPS). Methods: Patient treatment-plans with SFGRT for bulky tumors were generated in Varian Eclipse version11. A virtual structure based on the GRID pattern was created and registered to a patient CT image dataset. The virtual GRID structure was positioned on the iso-center level together with matching beam geometries to simulate a commercially available GRID block made of brass. This method overcame the difficulty in treatment-planning and dose-calculation due to the lack o-the option to insert a GRID block add-on in Eclipse TPS.more » The patient treatment-planning displayed GRID effects on the target, critical structures, and dose distribution. The dose calculations were compared to the measurement results in phantom. Results: The GRID block structure was created to follow the beam divergence to the patient CT images. The inserted virtual GRID block made it possible to calculate the dose distributions and profiles at various depths in Eclipse. The virtual GRID block was added as an option to TPS. The 3D representation of the isodose distribution of the spatially-fractionated beam was generated in axial, coronal, and sagittal planes. Physics of GRID can be different from that for fields shaped by regular blocks because the charge-particle-equilibrium cannot be guaranteed for small field openings. Output factor (OF) measurement was required to calculate the MU to deliver the prescribed dose. The calculated OF based on the virtual GRID agreed well with the measured OF in phantom. Conclusion: The method to create the virtual GRID block has been proposed for the first time in Eclipse TPS. The dosedistributions, in-plane and cross-plane profiles in PTV can be displayed in 3D-space. The calculated OF’s based on the virtual GRID model compare well to the measured OF’s for SFGRT clinical use.« less

SU-F-BRD-07: Fast Monte Carlo-Based Biological Optimization of Proton Therapy Treatment Plans for Thyroid Tumors

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

Wan Chan Tseung, H; Ma, J; Ma, D

2015-06-15

Purpose: To demonstrate the feasibility of fast Monte Carlo (MC) based biological planning for the treatment of thyroid tumors in spot-scanning proton therapy. Methods: Recently, we developed a fast and accurate GPU-based MC simulation of proton transport that was benchmarked against Geant4.9.6 and used as the dose calculation engine in a clinically-applicable GPU-accelerated IMPT optimizer. Besides dose, it can simultaneously score the dose-averaged LET (LETd), which makes fast biological dose (BD) estimates possible. To convert from LETd to BD, we used a linear relation based on cellular irradiation data. Given a thyroid patient with a 93cc tumor volume, we createdmore » a 2-field IMPT plan in Eclipse (Varian Medical Systems). This plan was re-calculated with our MC to obtain the BD distribution. A second 5-field plan was made with our in-house optimizer, using pre-generated MC dose and LETd maps. Constraints were placed to maintain the target dose to within 25% of the prescription, while maximizing the BD. The plan optimization and calculation of dose and LETd maps were performed on a GPU cluster. The conventional IMPT and biologically-optimized plans were compared. Results: The mean target physical and biological doses from our biologically-optimized plan were, respectively, 5% and 14% higher than those from the MC re-calculation of the IMPT plan. Dose sparing to critical structures in our plan was also improved. The biological optimization, including the initial dose and LETd map calculations, can be completed in a clinically viable time (∼30 minutes) on a cluster of 25 GPUs. Conclusion: Taking advantage of GPU acceleration, we created a MC-based, biologically optimized treatment plan for a thyroid patient. Compared to a standard IMPT plan, a 5% increase in the target’s physical dose resulted in ∼3 times as much increase in the BD. Biological planning was thus effective in escalating the target BD.« less

Small strain multiphase-field model accounting for configurational forces and mechanical jump conditions

NASA Astrophysics Data System (ADS)

Schneider, Daniel; Schoof, Ephraim; Tschukin, Oleg; Reiter, Andreas; Herrmann, Christoph; Schwab, Felix; Selzer, Michael; Nestler, Britta

2018-03-01

Computational models based on the phase-field method have become an essential tool in material science and physics in order to investigate materials with complex microstructures. The models typically operate on a mesoscopic length scale resolving structural changes of the material and provide valuable information about the evolution of microstructures and mechanical property relations. For many interesting and important phenomena, such as martensitic phase transformation, mechanical driving forces play an important role in the evolution of microstructures. In order to investigate such physical processes, an accurate calculation of the stresses and the strain energy in the transition region is indispensable. We recall a multiphase-field elasticity model based on the force balance and the Hadamard jump condition at the interface. We show the quantitative characteristics of the model by comparing the stresses, strains and configurational forces with theoretical predictions in two-phase cases and with results from sharp interface calculations in a multiphase case. As an application, we choose the martensitic phase transformation process in multigrain systems and demonstrate the influence of the local homogenization scheme within the transition regions on the resulting microstructures.

Hydrologic transport of depleted uranium associated with open air dynamic range testing at Los Alamos National Laboratory, New Mexico, and Eglin Air Force Base, Florida

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

Becker, N.M.; Vanta, E.B.

Hydrologic investigations on depleted uranium fate and transport associated with dynamic testing activities were instituted in the 1980`s at Los Alamos National Laboratory and Eglin Air Force Base. At Los Alamos, extensive field watershed investigations of soil, sediment, and especially runoff water were conducted. Eglin conducted field investigations and runoff studies similar to those at Los Alamos at former and active test ranges. Laboratory experiments complemented the field investigations at both installations. Mass balance calculations were performed to quantify the mass of expended uranium which had transported away from firing sites. At Los Alamos, it is estimated that more thanmore » 90 percent of the uranium still remains in close proximity to firing sites, which has been corroborated by independent calculations. At Eglin, we estimate that 90 to 95 percent of the uranium remains at test ranges. These data demonstrate that uranium moves slowly via surface water, in both semi-arid (Los Alamos) and humid (Eglin) environments.« less

A hypersonic aeroheating calculation method based on inviscid outer edge of boundary layer parameters

NASA Astrophysics Data System (ADS)

Meng, ZhuXuan; Fan, Hu; Peng, Ke; Zhang, WeiHua; Yang, HuiXin

2016-12-01

This article presents a rapid and accurate aeroheating calculation method for hypersonic vehicles. The main innovation is combining accurate of numerical method with efficient of engineering method, which makes aeroheating simulation more precise and faster. Based on the Prandtl boundary layer theory, the entire flow field is divided into inviscid and viscid flow at the outer edge of the boundary layer. The parameters at the outer edge of the boundary layer are numerically calculated from assuming inviscid flow. The thermodynamic parameters of constant-volume specific heat, constant-pressure specific heat and the specific heat ratio are calculated, the streamlines on the vehicle surface are derived and the heat flux is then obtained. The results of the double cone show that at the 0° and 10° angle of attack, the method of aeroheating calculation based on inviscid outer edge of boundary layer parameters reproduces the experimental data better than the engineering method. Also the proposed simulation results of the flight vehicle reproduce the viscid numerical results well. Hence, this method provides a promising way to overcome the high cost of numerical calculation and improves the precision.

Environmental DNA as a Tool for Inventory and Monitoring of Aquatic Vertebrates

DTIC Science & Technology

2017-07-01

geomorphic calculations and description of each reach. Methods Channel Surveys We initially selected reaches based on access and visual indicators...WA 99164 I-2 Environmental DNA lab protocol: designing species-specific qPCR assays Species-specific surveys should use quantitative polymerase...to traditional field sampling with respect to sensitivity, detection probabilities, and cost efficiency. Compared to field surveys , eDNA sampling

The output voltage model and experiment of magnetostrictive displacement sensor based on Weidemann effect

NASA Astrophysics Data System (ADS)

Wang, Bowen; Li, Yuanyuan; Xie, Xinliang; Huang, Wenmei; Weng, Ling; Zhang, Changgeng

2018-05-01

Based on the Wiedemann effect and inverse magnetostritive effect, the output voltage model of a magnetostrictive displacement sensor has been established. The output voltage of the magnetostrictive displacement sensor is calculated in different magnetic fields. It is found that the calculating result is in an agreement with the experimental one. The theoretical and experimental results show that the output voltage of the displacement sensor is linearly related to the magnetostrictive differences, (λl-λt), of waveguide wires. The measured output voltages for Fe-Ga and Fe-Ni wire sensors are 51.5mV and 36.5mV, respectively, and the output voltage of Fe-Ga wire sensor is obviously higher than that of Fe-Ni wire sensor under the same magnetic field. The model can be used to predict the output voltage of the sensor and to provide guidance for the optimization design of the sensor.

Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method

NASA Astrophysics Data System (ADS)

Yoshizawa, Terutaka; Zou, Wenli; Cremer, Dieter

2017-04-01

A new method for calculating nuclear magnetic resonance shielding constants of relativistic atoms based on the two-component (2c), spin-orbit coupling including Dirac-exact NESC (Normalized Elimination of the Small Component) approach is developed where each term of the diamagnetic and paramagnetic contribution to the isotropic shielding constant σi s o is expressed in terms of analytical energy derivatives with regard to the magnetic field B and the nuclear magnetic moment 𝝁 . The picture change caused by renormalization of the wave function is correctly described. 2c-NESC/HF (Hartree-Fock) results for the σiso values of 13 atoms with a closed shell ground state reveal a deviation from 4c-DHF (Dirac-HF) values by 0.01%-0.76%. Since the 2-electron part is effectively calculated using a modified screened nuclear shielding approach, the calculation is efficient and based on a series of matrix manipulations scaling with (2M)3 (M: number of basis functions).

Analysis of complex environment effect on near-field emission

NASA Astrophysics Data System (ADS)

Ravelo, B.; Lalléchère, S.; Bonnet, P.; Paladian, F.

2014-10-01

The article is dealing with uncertainty analyses of radiofrequency circuits electromagnetic compatibility emission based on the near-field/near-field (NF/NF) transform combined with stochastic approach. By using 2D data corresponding to electromagnetic (EM) field (X=E or H) scanned in the observation plane placed at the position z0 above the circuit under test (CUT), the X field map was extracted. Then, uncertainty analyses were assessed via the statistical moments from X component. In addition, stochastic collocation based was considered and calculations were applied to planar EM NF radiated by the CUTs as Wilkinson power divider and a microstrip line operating at GHz levels. After Matlab implementation, the mean and standard deviation were assessed. The present study illustrates how the variations of environmental parameters may impact EM fields. The NF uncertainty methodology can be applied to any physical parameter effects in complex environment and useful for printed circuit board (PCBs) design guideline.

Template‐based field map prediction for rapid whole brain B0 shimming

PubMed Central

Shi, Yuhang; Vannesjo, S. Johanna; Miller, Karla L.

2017-01-01

Purpose In typical MRI protocols, time is spent acquiring a field map to calculate the shim settings for best image quality. We propose a fast template‐based field map prediction method that yields near‐optimal shims without measuring the field. Methods The template‐based prediction method uses prior knowledge of the B0 distribution in the human brain, based on a large database of field maps acquired from different subjects, together with subject‐specific structural information from a quick localizer scan. The shimming performance of using the template‐based prediction is evaluated in comparison to a range of potential fast shimming methods. Results Static B0 shimming based on predicted field maps performed almost as well as shimming based on individually measured field maps. In experimental evaluations at 7 T, the proposed approach yielded a residual field standard deviation in the brain of on average 59 Hz, compared with 50 Hz using measured field maps and 176 Hz using no subject‐specific shim. Conclusions This work demonstrates that shimming based on predicted field maps is feasible. The field map prediction accuracy could potentially be further improved by generating the template from a subset of subjects, based on parameters such as head rotation and body mass index. Magn Reson Med 80:171–180, 2018. © 2017 The Authors Magnetic Resonance in Medicine published by Wiley Periodicals, Inc. on behalf of International Society for Magnetic Resonance in Medicine. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. PMID:29193340

3D-QSAR based on quantum-chemical molecular fields: toward an improved description of halogen interactions.

PubMed

Güssregen, Stefan; Matter, Hans; Hessler, Gerhard; Müller, Marco; Schmidt, Friedemann; Clark, Timothy

2012-09-24

Current 3D-QSAR methods such as CoMFA or CoMSIA make use of classical force-field approaches for calculating molecular fields. Thus, they can not adequately account for noncovalent interactions involving halogen atoms like halogen bonds or halogen-π interactions. These deficiencies in the underlying force fields result from the lack of treatment of the anisotropy of the electron density distribution of those atoms, known as the "σ-hole", although recent developments have begun to take specific interactions such as halogen bonding into account. We have now replaced classical force field derived molecular fields by local properties such as the local ionization energy, local electron affinity, or local polarizability, calculated using quantum-mechanical (QM) techniques that do not suffer from the above limitation for 3D-QSAR. We first investigate the characteristics of QM-based local property fields to show that they are suitable for statistical analyses after suitable pretreatment. We then analyze these property fields with partial least-squares (PLS) regression to predict biological affinities of two data sets comprising factor Xa and GABA-A/benzodiazepine receptor ligands. While the resulting models perform equally well or even slightly better in terms of consistency and predictivity than the classical CoMFA fields, the most important aspect of these augmented field-types is that the chemical interpretation of resulting QM-based property field models reveals unique SAR trends driven by electrostatic and polarizability effects, which cannot be extracted directly from CoMFA electrostatic maps. Within the factor Xa set, the interaction of chlorine and bromine atoms with a tyrosine side chain in the protease S1 pocket are correctly predicted. Within the GABA-A/benzodiazepine ligand data set, PLS models of high predictivity resulted for our QM-based property fields, providing novel insights into key features of the SAR for two receptor subtypes and cross-receptor selectivity of the ligands. The detailed interpretation of regression models derived using improved QM-derived property fields thus provides a significant advantage by revealing chemically meaningful correlations with biological activity and helps in understanding novel structure-activity relationship features. This will allow such knowledge to be used to design novel molecules on the basis of interactions additional to steric and hydrogen-bonding features.

Towards Making Data Bases Practical for use in the Field

NASA Astrophysics Data System (ADS)

Fischer, T. P.; Lehnert, K. A.; Chiodini, G.; McCormick, B.; Cardellini, C.; Clor, L. E.; Cottrell, E.

2014-12-01

Geological, geochemical, and geophysical research is often field based with travel to remote areas and collection of samples and data under challenging environmental conditions. Cross-disciplinary investigations would greatly benefit from near real-time data access and visualisation within the existing framework of databases and GIS tools. An example of complex, interdisciplinary field-based and data intensive investigations is that of volcanologists and gas geochemists, who sample gases from fumaroles, hot springs, dry gas vents, hydrothermal vents and wells. Compositions of volcanic gas plumes are measured directly or by remote sensing. Soil gas fluxes from volcanic areas are measured by accumulation chamber and involve hundreds of measurements to calculate the total emission of a region. Many investigators also collect rock samples from recent or ancient volcanic eruptions. Structural, geochronological, and geophysical data collected during the same or related field campaigns complement these emissions data. All samples and data collected in the field require a set of metadata including date, time, location, sample or measurement id, and descriptive comments. Currently, most of these metadata are written in field notebooks and later transferred into a digital format. Final results such as laboratory analyses of samples and calculated flux data are tabulated for plotting, correlation with other types of data, modeling and finally publication and presentation. Data handling, organization and interpretation could be greatly streamlined by using digital tools available in the field to record metadata, assign an International Geo Sample Number (IGSN), upload measurements directly from field instruments, and arrange sample curation. Available data display tools such as GeoMapApp and existing data sets (PetDB, IRIS, UNAVCO) could be integrated to direct locations for additional measurements during a field campaign. Nearly live display of sampling locations, pictures, and comments could be used as an educational and outreach tool during sampling expeditions. Achieving these goals requires the integration of existing online data resources, with common access through a dedicated web portal.

A Localization Method for Underwater Wireless Sensor Networks Based on Mobility Prediction and Particle Swarm Optimization Algorithms

PubMed Central

Zhang, Ying; Liang, Jixing; Jiang, Shengming; Chen, Wei

2016-01-01

Due to their special environment, Underwater Wireless Sensor Networks (UWSNs) are usually deployed over a large sea area and the nodes are usually floating. This results in a lower beacon node distribution density, a longer time for localization, and more energy consumption. Currently most of the localization algorithms in this field do not pay enough consideration on the mobility of the nodes. In this paper, by analyzing the mobility patterns of water near the seashore, a localization method for UWSNs based on a Mobility Prediction and a Particle Swarm Optimization algorithm (MP-PSO) is proposed. In this method, the range-based PSO algorithm is used to locate the beacon nodes, and their velocities can be calculated. The velocity of an unknown node is calculated by using the spatial correlation of underwater object’s mobility, and then their locations can be predicted. The range-based PSO algorithm may cause considerable energy consumption and its computation complexity is a little bit high, nevertheless the number of beacon nodes is relatively smaller, so the calculation for the large number of unknown nodes is succinct, and this method can obviously decrease the energy consumption and time cost of localizing these mobile nodes. The simulation results indicate that this method has higher localization accuracy and better localization coverage rate compared with some other widely used localization methods in this field. PMID:26861348

Ionization chamber dosimetry of small photon fields: a Monte Carlo study on stopping-power ratios for radiosurgery and IMRT beams.

PubMed

Sánchez-Doblado, F; Andreo, P; Capote, R; Leal, A; Perucha, M; Arráns, R; Núñez, L; Mainegra, E; Lagares, J I; Carrasco, E

2003-07-21

Absolute dosimetry with ionization chambers of the narrow photon fields used in stereotactic techniques and IMRT beamlets is constrained by lack of electron equilibrium in the radiation field. It is questionable that stopping-power ratio in dosimetry protocols, obtained for broad photon beams and quasi-electron equilibrium conditions, can be used in the dosimetry of narrow fields while keeping the uncertainty at the same level as for the broad beams used in accelerator calibrations. Monte Carlo simulations have been performed for two 6 MV clinical accelerators (Elekta SL-18 and Siemens Mevatron Primus), equipped with radiosurgery applicators and MLC. Narrow circular and Z-shaped on-axis and off-axis fields, as well as broad IMRT configured beams, have been simulated together with reference 10 x 10 cm2 beams. Phase-space data have been used to generate 3D dose distributions which have been compared satisfactorily with experimental profiles (ion chamber, diodes and film). Photon and electron spectra at various depths in water have been calculated, followed by Spencer-Attix (delta = 10 keV) stopping-power ratio calculations which have been compared to those used in the IAEA TRS-398 code of practice. For water/air and PMMA/air stopping-power ratios, agreements within 0.1% have been obtained for the 10 x 10 cm2 fields. For radiosurgery applicators and narrow MLC beams, the calculated s(w,air) values agree with the reference within +/-0.3%, well within the estimated standard uncertainty of the reference stopping-power ratios (0.5%). Ionization chamber dosimetry of narrow beams at the photon qualities used in this work (6 MV) can therefore be based on stopping-power ratios data in dosimetry protocols. For a modulated 6 MV broad beam used in clinical IMRT, s(w,air) agrees within 0.1% with the value for 10 x 10 cm2, confirming that at low energies IMRT absolute dosimetry can also be based on data for open reference fields. At higher energies (24 MV) the difference in s(w,air) was up to 1.1%, indicating that the use of protocol data for narrow beams in such cases is less accurate than at low energies, and detailed calculations of the dosimetry parameters involved should be performed if similar accuracy to that of 6 MV is sought.

A Lagrangian discontinuous Galerkin hydrodynamic method

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

Liu, Xiaodong; Morgan, Nathaniel Ray; Burton, Donald E.

Here, we present a new Lagrangian discontinuous Galerkin (DG) hydrodynamic method for solving the two-dimensional gas dynamic equations on unstructured hybrid meshes. The physical conservation laws for the momentum and total energy are discretized using a DG method based on linear Taylor expansions. Three different approaches are investigated for calculating the density variation over the element. The first approach evolves a Taylor expansion of the specific volume field. The second approach follows certain finite element methods and uses the strong mass conservation to calculate the density field at a location inside the element or on the element surface. The thirdmore » approach evolves a Taylor expansion of the density field. The nodal velocity, and the corresponding forces, are explicitly calculated by solving a multidirectional approximate Riemann problem. An effective limiting strategy is presented that ensures monotonicity of the primitive variables. This new Lagrangian DG hydrodynamic method conserves mass, momentum, and total energy. Results from a suite of test problems are presented to demonstrate the robustness and expected second-order accuracy of this new method.« less

Effect of temperature on compact layer of Pt electrode in PEMFCs by first-principles molecular dynamics calculations

NASA Astrophysics Data System (ADS)

He, Yang; Chen, Changfeng; Yu, Haobo; Lu, Guiwu

2017-01-01

Formation of the double-layer electric field and capacitance of the water-metal interface is of significant interest in physicochemical processes. In this study, we perform first- principles molecular dynamics simulations on the water/Pt(111) interface to investigate the temperature dependence of the compact layer electric field and capacitance based on the calculated charge densities. On the Pt (111) surface, water molecules form ice-like structures that exhibit more disorder along the height direction with increasing temperature. The Osbnd H bonds of more water molecules point toward the Pt surface to form Ptsbnd H covalent bonds with increasing temperature, which weaken the corresponding Osbnd H bonds. In addition, our calculated capacitance at 300 K is 15.2 mF/cm2, which is in good agreement with the experimental results. As the temperature increases from 10 to 450 K, the field strength and capacitance of the compact layer on Pt (111) first increase and then decrease slightly, which is significant for understanding the water/Pt interface from atomic level.

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.

A Lagrangian discontinuous Galerkin hydrodynamic method

DOE PAGES

Liu, Xiaodong; Morgan, Nathaniel Ray; Burton, Donald E.

2017-12-11

Here, we present a new Lagrangian discontinuous Galerkin (DG) hydrodynamic method for solving the two-dimensional gas dynamic equations on unstructured hybrid meshes. The physical conservation laws for the momentum and total energy are discretized using a DG method based on linear Taylor expansions. Three different approaches are investigated for calculating the density variation over the element. The first approach evolves a Taylor expansion of the specific volume field. The second approach follows certain finite element methods and uses the strong mass conservation to calculate the density field at a location inside the element or on the element surface. The thirdmore » approach evolves a Taylor expansion of the density field. The nodal velocity, and the corresponding forces, are explicitly calculated by solving a multidirectional approximate Riemann problem. An effective limiting strategy is presented that ensures monotonicity of the primitive variables. This new Lagrangian DG hydrodynamic method conserves mass, momentum, and total energy. Results from a suite of test problems are presented to demonstrate the robustness and expected second-order accuracy of this new method.« less

Transfer matrix calculation for ion optical elements using real fields

NASA Astrophysics Data System (ADS)

Mishra, P. M.; Blaum, K.; George, S.; Grieser, M.; Wolf, A.

2018-03-01

With the increasing importance of ion storage rings and traps in low energy physics experiments, an efficient transport of ion species from the ion source area to the experimental setup becomes essential. Some available, powerful software packages rely on transfer matrix calculations in order to compute the ion trajectory through the ion-optical beamline systems of high complexity. With analytical approaches, so far the transfer matrices are documented only for a few ideal ion optical elements. Here we describe an approach (using beam tracking calculations) to determine the transfer matrix for any individual electrostatic or magnetostatic ion optical element. We verify the procedure by considering the well-known cases and then apply it to derive the transfer matrix of a 90-degree electrostatic quadrupole deflector including its realistic geometry and fringe fields. A transfer line consisting of a quadrupole deflector and a quadrupole doublet is considered, where the results from the standard first order transfer matrix based ion optical simulation program implementing the derived transfer matrix is compared with the real field beam tracking simulations.

Constraints on neutron star radii based on chiral effective field theory interactions.

PubMed

Hebeler, K; Lattimer, J M; Pethick, C J; Schwenk, A

2010-10-15

We show that microscopic calculations based on chiral effective field theory interactions constrain the properties of neutron-rich matter below nuclear densities to a much higher degree than is reflected in commonly used equations of state. Combined with observed neutron star masses, our results lead to a radius R=9.7-13.9  km for a 1.4M⊙ star, where the theoretical range is due, in about equal amounts, to uncertainties in many-body forces and to the extrapolation to high densities.

A Numerical Method of Calculating Propeller Noise Including Acoustic Nonlinear Effects

NASA Technical Reports Server (NTRS)

Korkan, K. D.

1985-01-01

Using the transonic flow fields(s) generated by the NASPROP-E computer code for an eight blade SR3-series propeller, a theoretical method is investigated to calculate the total noise values and frequency content in the acoustic near and far field without using the Ffowcs Williams - Hawkings equation. The flow field is numerically generated using an implicit three dimensional Euler equation solver in weak conservation law form. Numerical damping is required by the differencing method for stability in three dimensions, and the influence of the damping on the calculated acoustic values is investigated. The acoustic near field is solved by integrating with respect to time the pressure oscillations induced at a stationary observer location. The acoustic far field is calculated from the near field primitive variables as generated by NASPROP-E computer code using a method involving a perturbation velocity potential as suggested by Hawkings in the calculation of the acoustic pressure time-history at a specified far field observed location. the methodologies described are valid for calculating total noise levels and are applicable to any propeller geometry for which a flow field solution is available.

Radiation Field Forming for Industrial Electron Accelerators Using Rare-Earth Magnetic Materials

NASA Astrophysics Data System (ADS)

Ermakov, A. N.; Khankin, V. V.; Shvedunov, N. V.; Shvedunov, V. I.; Yurov, D. S.

2016-09-01

The article describes the radiation field forming system for industrial electron accelerators, which would have uniform distribution of linear charge density at the surface of an item being irradiated perpendicular to the direction of its motion. Its main element is non-linear quadrupole lens made with the use of rare-earth magnetic materials. The proposed system has a number of advantages over traditional beam scanning systems that use electromagnets, including easier product irradiation planning, lower instantaneous local dose rate, smaller size, lower cost. Provided are the calculation results for a 10 MeV industrial electron accelerator, as well as measurement results for current distribution in the prototype build based on calculations.

Spacecraft Thermal and Optical Modeling Impacts on Estimation of the GRAIL Lunar Gravity Field

NASA Technical Reports Server (NTRS)

Fahnestock, Eugene G.; Park, Ryan S.; Yuan, Dah-Ning; Konopliv, Alex S.

2012-01-01

We summarize work performed involving thermo-optical modeling of the two Gravity Recovery And Interior Laboratory (GRAIL) spacecraft. We derived several reconciled spacecraft thermo-optical models having varying detail. We used the simplest in calculating SRP acceleration, and used the most detailed to calculate acceleration due to thermal re-radiation. For the latter, we used both the output of pre-launch finite-element-based thermal simulations and downlinked temperature sensor telemetry. The estimation process to recover the lunar gravity field utilizes both a nominal thermal re-radiation accleration history and an apriori error model derived from that plus an off-nominal history, which bounds parameter uncertainties as informed by sensitivity studies.

Quasipermanent magnets of high temperature superconductor - Temperature dependence

NASA Technical Reports Server (NTRS)

Chen, In-Gann; Liu, Jianxiong; Ren, Yanru; Weinstein, Roy; Kozlowski, Gregory; Oberly, Charles E.

1993-01-01

We report on persistent field in quasi-permanent magnets of high temperature superconductors. Magnets composed of irradiated Y(1+)Ba2Cu3O7 trapped field Bt = 1.52 T at 77 K and 1.9 T at lower temperature. However, the activation magnet limited Bt at lower temperature. We present data on Jc(H,T) for unirradiated materials, and calculate Bt at various T. Based upon data at 65 K, we calculate Bt in unirradiated single grains at 20 K and find that 5.2 T will be trapped for grain diameter d about 1.2 cm, and 7.9 T for d = 2.3 cm. Irradiated grains will trap four times these values.

Flow characteristics in a canine aneurysm model: A comparison of 4D accelerated phase-contrast MR measurements and computational fluid dynamics simulations

PubMed Central

Jiang, Jingfeng; Johnson, Kevin; Valen-Sendstad, Kristian; Mardal, Kent-Andre; Wieben, Oliver; Strother, Charles

2011-01-01

Purpose: Our purpose was to compare quantitatively velocity fields in and around experimental canine aneurysms as measured using an accelerated 4D PC-MR angiography (MRA) method and calculated based on animal-specific CFD simulations. Methods: Two animals with a surgically created bifurcation aneurysm were imaged using an accelerated 4D PC-MRA method. Meshes were created based on the geometries obtained from the PC-MRA and simulations using “subject-specific” pulsatile velocity waveforms and geometries were then solved using a commercial CFD solver. Qualitative visual assessments and quantitative comparisons of the time-resolved velocity fields obtained from the PC-MRA measurements and the CFD simulations were performed using a defined similarity metric combining both angular and magnitude differences of vector fields. Results: PC-MRA and image-based CFD not only yielded visually consistent representations of 3D streamlines in and around both aneurysms, but also showed good agreement with regard to the spatial velocity distributions. The estimated similarity between time-resolved velocity fields from both techniques was reasonably high (mean value >0.60; one being the highest and zero being the lowest). Relative differences in inflow and outflow zones among selected planes were also reasonable (on the order of 10%–20%). The correlation between CFD-calculated and PC-MRA-measured time-averaged wall shear stresses was low (0.22 and 0.31, p < 0.001). Conclusions: In two experimental canine aneurysms, PC-MRA and image-based CFD showed favorable agreement in intra-aneurismal velocity fields. Combining these two complementary techniques likely will further improve the ability to characterize and interpret the complex flow that occurs in human intracranial aneurysms. PMID:22047395

Novel semi-airborne CSEM system for the exploration of mineral resources

NASA Astrophysics Data System (ADS)

Nittinger, Christian; Cherevatova, Maria; Becken, Michael; Rochlitz, Raphael; Günther, Thomas; Martin, Tina; Matzander, Ulrich

2017-04-01

Within the DESMEX project (Deep Electromagnetic Sounding for Mineral Exploration), a semi-airborne CSEM system for mineral exploration is developed which aims to achieve a penetration depth of 1 km with a large areal coverage. Harmonically Time-varying electrical currents are injected with a grounded transmitter in order to measure the electric field on the ground and induced magnetic fields with highly sensitive magnetic sensors in the air. To measure the magnetic field and its variations, three-axis induction coils (MFS-11e by Metronix) and fluxgate sensors (Bartington FGS-03) are mounted on the platform towed by a helicopter. In addition, there is a SQUID based magnetometer, developed by IPHT and Supracon AG, available for future measurements. We deploy the different magnetometer sensors to cover a broad frequency range of 1-10000Hz. During the flight, the sensors encounter a broad variety of motion/vibration which produces noise in the magnetic field sensors. Therefore, a high accuracy motion tracking system is installed within the bird and a low vibrating system design needs to be considered in the airborne sensor platform. We conducted several flights with different source positions in a test area in Germany, which is already covered by ground based measurements. Based on the data, we discuss possible calibration schemes which are needed to overcome orthogonality and scaling errors in the fluxgate data as well as orientation errors. We apply noise correction schemes to the data and calculate transfer functions between the magnetic field and the source current. First 1-D inversion models based on the estimated transfer functions are calculated and compared to existing conductivity models from DC geoelectrics and helicopter electromagnetic (HEM) measurements.

Multimillion atom simulations of dynamics of oxidation of an aluminum nanoparticle and nanoindentation on ceramics.

PubMed

Vashishta, Priya; Kalia, Rajiv K; Nakano, Aiichiro

2006-03-02

We have developed a first-principles-based hierarchical simulation framework, which seamlessly integrates (1) a quantum mechanical description based on the density functional theory (DFT), (2) multilevel molecular dynamics (MD) simulations based on a reactive force field (ReaxFF) that describes chemical reactions and polarization, a nonreactive force field that employs dynamic atomic charges, and an effective force field (EFF), and (3) an atomistically informed continuum model to reach macroscopic length scales. For scalable hierarchical simulations, we have developed parallel linear-scaling algorithms for (1) DFT calculation based on a divide-and-conquer algorithm on adaptive multigrids, (2) chemically reactive MD based on a fast ReaxFF (F-ReaxFF) algorithm, and (3) EFF-MD based on a space-time multiresolution MD (MRMD) algorithm. On 1920 Intel Itanium2 processors, we have demonstrated 1.4 million atom (0.12 trillion grid points) DFT, 0.56 billion atom F-ReaxFF, and 18.9 billion atom MRMD calculations, with parallel efficiency as high as 0.953. Through the use of these algorithms, multimillion atom MD simulations have been performed to study the oxidation of an aluminum nanoparticle. Structural and dynamic correlations in the oxide region are calculated as well as the evolution of charges, surface oxide thickness, diffusivities of atoms, and local stresses. In the microcanonical ensemble, the oxidizing reaction becomes explosive in both molecular and atomic oxygen environments, due to the enormous energy release associated with Al-O bonding. In the canonical ensemble, an amorphous oxide layer of a thickness of approximately 40 angstroms is formed after 466 ps, in good agreement with experiments. Simulations have been performed to study nanoindentation on crystalline, amorphous, and nanocrystalline silicon nitride and silicon carbide. Simulation on nanocrystalline silicon carbide reveals unusual deformation mechanisms in brittle nanophase materials, due to coexistence of brittle grains and soft amorphous-like grain boundary phases. Simulations predict a crossover from intergranular continuous deformation to intragrain discrete deformation at a critical indentation depth.

Possibilities for Estimating Horizontal Electrical Currents in Active Regions on the Sun

NASA Astrophysics Data System (ADS)

Fursyak, Yu. A.; Abramenko, V. I.

2017-12-01

Part of the "free" magnetic energy associated with electrical current systems in the active region (AR) is released during solar flares. This proposition is widely accepted and it has stimulated interest in detecting electrical currents in active regions. The vertical component of an electric current in the photosphere can be found by observing the transverse magnetic field. At present, however, there are no direct methods for calculating transverse electric currents based on these observations. These calculations require information on the field vector measured simultaneously at several levels in the photosphere, which has not yet been done with solar instrumentation. In this paper we examine an approach to calculating the structure of the square of the density of a transverse electrical current based on a magnetogram of the vertical component of the magnetic field in the AR. Data obtained with the Helioseismic and Magnetic Imager (HMI) on board the Solar Dynamic Observatory (SDO) for the AR of NOAA AR 11283 are used. It is shown that (1) the observed variations in the magnetic field of a sunspot and the proposed estimate of the density of an annular horizontal current around the spot are consistent with Faraday's law and (2) the resulting estimates of the magnitude of the square of the density of the horizontal current {j}_{\\perp}^2 = (0.002- 0.004) A2/m4 are consistent with previously obtained values of the density of a vertical current in the photosphere. Thus, the proposed estimate is physically significant and this method can be used to estimate the density and structure of transverse electrical currents in the photosphere.

Diffusion of external magnetic fields into the cone-in-shell target in the fast ignition

NASA Astrophysics Data System (ADS)

Sunahara, Atsushi; Morita, Hiroki; Johzaki, Tomoyuki; Nagatomo, Hideo; Fujioka, Shinsuke; Hassanein, Ahmed; Firex Project Team

2017-10-01

We simulated the diffusion of externally applied magnetic fields into cone-in-shell target in the fast ignition. Recently, in the fast ignition scheme, the externally magnetic fields up to kilo-Tesla is used to guide fast electrons to the high-dense imploded core. In order to study the profile of the magnetic field, we have developed 2D cylindrical Maxwell equation solver with Ohm's law, and carried out simulations of diffusion of externally applied magnetic fields into a cone-in-shell target. We estimated the conductivity of the cone and shell target based on the assumption of Saha-ionization equilibrium. Also, we calculated the temporal evolution of the target temperature heated by the eddy current driven by temporal variation of magnetic fields, based on the accurate equation of state. Both, the diffusion of magnetic field and the increase of target temperature interact with each other. We present our results of temporal evolution of the magnetic field and its diffusion into the cone and shell target.

MIRO Computational Model

NASA Technical Reports Server (NTRS)

Broderick, Daniel

2010-01-01

A computational model calculates the excitation of water rotational levels and emission-line spectra in a cometary coma with applications for the Micro-wave Instrument for Rosetta Orbiter (MIRO). MIRO is a millimeter-submillimeter spectrometer that will be used to study the nature of cometary nuclei, the physical processes of outgassing, and the formation of the head region of a comet (coma). The computational model is a means to interpret the data measured by MIRO. The model is based on the accelerated Monte Carlo method, which performs a random angular, spatial, and frequency sampling of the radiation field to calculate the local average intensity of the field. With the model, the water rotational level populations in the cometary coma and the line profiles for the emission from the water molecules as a function of cometary parameters (such as outgassing rate, gas temperature, and gas and electron density) and observation parameters (such as distance to the comet and beam width) are calculated.

WaveAR: A software tool for calculating parameters for water waves with incident and reflected components

NASA Astrophysics Data System (ADS)

Landry, Blake J.; Hancock, Matthew J.; Mei, Chiang C.; García, Marcelo H.

2012-09-01

The ability to determine wave heights and phases along a spatial domain is vital to understanding a wide range of littoral processes. The software tool presented here employs established Stokes wave theory and sampling methods to calculate parameters for the incident and reflected components of a field of weakly nonlinear waves, monochromatic at first order in wave slope and propagating in one horizontal dimension. The software calculates wave parameters over an entire wave tank and accounts for reflection, weak nonlinearity, and a free second harmonic. Currently, no publicly available program has such functionality. The included MATLAB®-based open source code has also been compiled for Windows®, Mac® and Linux® operating systems. An additional companion program, VirtualWave, is included to generate virtual wave fields for WaveAR. Together, the programs serve as ideal analysis and teaching tools for laboratory water wave systems.

Phase-field based Multiscale Modeling of Heterogeneous Solid Electrolytes: Applications to Nanoporous Li 3 PS 4

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

Hu, Jia-Mian; Wang, Bo; Ji, Yanzhou

Modeling the effective ion conductivities of heterogeneous solid electrolytes typically involves the use of a computer-generated microstructure consisting of randomly or uniformly oriented fillers in a matrix. But, the structural features of the filler/matrix interface, which critically determine the interface ion conductivity and the microstructure morphology, have not been considered during the microstructure generation. In using nanoporous β-Li 3PS 4 electrolyte as an example, we develop a phase-field model that enables generating nanoporous microstructures of different porosities and connectivity patterns based on the depth and the energy of the surface (pore/electrolyte interface), both of which are predicted through density functionalmore » theory (DFT) calculations. Room-temperature effective ion conductivities of the generated microstructures are then calculated numerically, using DFT-estimated surface Li-ion conductivity (3.14×10 -3 S/cm) and experimentally measured bulk Li-ion conductivity (8.93×10 -7 S/cm) of β-Li 3PS 4 as the inputs. We also use the generated microstructures to inform effective medium theories to rapidly predict the effective ion conductivity via analytical calculations. Furthemore, when porosity approaches the percolation threshold, both the numerical and analytical methods predict a significantly enhanced Li-ion conductivity (1.74×10 -4 S/cm) that is in good agreement with experimental data (1.64×10 -4 S/cm). The present phase-field based multiscale model is generally applicable to predict both the microstructure patterns and the effective properties of heterogeneous solid electrolytes.« less

Phase-field based Multiscale Modeling of Heterogeneous Solid Electrolytes: Applications to Nanoporous Li 3 PS 4

DOE PAGES

Hu, Jia-Mian; Wang, Bo; Ji, Yanzhou; ...

2017-09-07

Modeling the effective ion conductivities of heterogeneous solid electrolytes typically involves the use of a computer-generated microstructure consisting of randomly or uniformly oriented fillers in a matrix. But, the structural features of the filler/matrix interface, which critically determine the interface ion conductivity and the microstructure morphology, have not been considered during the microstructure generation. In using nanoporous β-Li 3PS 4 electrolyte as an example, we develop a phase-field model that enables generating nanoporous microstructures of different porosities and connectivity patterns based on the depth and the energy of the surface (pore/electrolyte interface), both of which are predicted through density functionalmore » theory (DFT) calculations. Room-temperature effective ion conductivities of the generated microstructures are then calculated numerically, using DFT-estimated surface Li-ion conductivity (3.14×10 -3 S/cm) and experimentally measured bulk Li-ion conductivity (8.93×10 -7 S/cm) of β-Li 3PS 4 as the inputs. We also use the generated microstructures to inform effective medium theories to rapidly predict the effective ion conductivity via analytical calculations. Furthemore, when porosity approaches the percolation threshold, both the numerical and analytical methods predict a significantly enhanced Li-ion conductivity (1.74×10 -4 S/cm) that is in good agreement with experimental data (1.64×10 -4 S/cm). The present phase-field based multiscale model is generally applicable to predict both the microstructure patterns and the effective properties of heterogeneous solid electrolytes.« less

Fast 3D dosimetric verifications based on an electronic portal imaging device using a GPU calculation engine.

PubMed

Zhu, Jinhan; Chen, Lixin; Chen, Along; Luo, Guangwen; Deng, Xiaowu; Liu, Xiaowei

2015-04-11

To use a graphic processing unit (GPU) calculation engine to implement a fast 3D pre-treatment dosimetric verification procedure based on an electronic portal imaging device (EPID). The GPU algorithm includes the deconvolution and convolution method for the fluence-map calculations, the collapsed-cone convolution/superposition (CCCS) algorithm for the 3D dose calculations and the 3D gamma evaluation calculations. The results of the GPU-based CCCS algorithm were compared to those of Monte Carlo simulations. The planned and EPID-based reconstructed dose distributions in overridden-to-water phantoms and the original patients were compared for 6 MV and 10 MV photon beams in intensity-modulated radiation therapy (IMRT) treatment plans based on dose differences and gamma analysis. The total single-field dose computation time was less than 8 s, and the gamma evaluation for a 0.1-cm grid resolution was completed in approximately 1 s. The results of the GPU-based CCCS algorithm exhibited good agreement with those of the Monte Carlo simulations. The gamma analysis indicated good agreement between the planned and reconstructed dose distributions for the treatment plans. For the target volume, the differences in the mean dose were less than 1.8%, and the differences in the maximum dose were less than 2.5%. For the critical organs, minor differences were observed between the reconstructed and planned doses. The GPU calculation engine was used to boost the speed of 3D dose and gamma evaluation calculations, thus offering the possibility of true real-time 3D dosimetric verification.

Surface Features Parameterization and Equivalent Roughness Height Estimation of a Real Subglacial Conduit in the Arctic

NASA Astrophysics Data System (ADS)

Chen, Y.; Liu, X.; Mankoff, K. D.; Gulley, J. D.

2016-12-01

The surfaces of subglacial conduits are very complex, coupling multi-scale roughness, large sinuosity, and cross-sectional variations together. Those features significantly affect the friction law and drainage efficiency inside the conduit by altering velocity and pressure distributions, thus posing considerable influences on the dynamic development of the conduit. Parameterizing the above surface features is a first step towards understanding their hydraulic influences. A Matlab package is developed to extract the roughness field, the conduit centerline, and associated area and curvature data from the conduit surface, acquired from 3D scanning. By using those data, the characteristic vertical and horizontal roughness scales are then estimated based on the structure functions. The centerline sinuosities, defined through three concepts, i.e., the traditional definition of a fluvial river, entropy-based sinuosity, and curvature-based sinuosity, are also calculated and compared. The cross-sectional area and equivalent circular diameter along the centerline are also calculated. Among those features, the roughness is especially important due to its pivotal role in determining the wall friction, and thus an estimation of the equivalent roughness height is of great importance. To achieve such a goal, the original conduit is firstly simplified into a straight smooth pipe with the same volume and centerline length, and the roughness field obtained above is then reconstructed into the simplified pipe. An OpenFOAM-based Large-eddy-simulation (LES) is then performed based on the reconstructed pipe. Considering that the Reynolds number is of the order 106, and the relative roughness is larger than 5% for 60% of the conduit, we test the validity of the resistance law for completely rough pipe. The friction factor is calculated based on the pressure drop and mean velocity in the simulation. Working together, the equivalent roughness height can be calculated. However, whether the assumption is applicable for the current case, i.e., high relative roughness, is a question. Two other roughness heights, i.e., the vertical roughness scale based on structure functions and viscous sublayer thickness determined from the wall boundary layer are also calculated and compared with the equivalent roughness height.

[Interactions of DNA bases with individual water molecules. Molecular mechanics and quantum mechanics computation results vs. experimental data].

PubMed

Gonzalez, E; Lino, J; Deriabina, A; Herrera, J N F; Poltev, V I

2013-01-01

To elucidate details of the DNA-water interactions we performed the calculations and systemaitic search for minima of interaction energy of the systems consisting of one of DNA bases and one or two water molecules. The results of calculations using two force fields of molecular mechanics (MM) and correlated ab initio method MP2/6-31G(d, p) of quantum mechanics (QM) have been compared with one another and with experimental data. The calculations demonstrated a qualitative agreement between geometry characteristics of the most of local energy minima obtained via different methods. The deepest minima revealed by MM and QM methods correspond to water molecule position between two neighbor hydrophilic centers of the base and to the formation by water molecule of hydrogen bonds with them. Nevertheless, the relative depth of some minima and peculiarities of mutual water-base positions in' these minima depend on the method used. The analysis revealed insignificance of some differences in the results of calculations performed via different methods and the importance of other ones for the description of DNA hydration. The calculations via MM methods enable us to reproduce quantitatively all the experimental data on the enthalpies of complex formation of single water molecule with the set of mono-, di-, and trimethylated bases, as well as on water molecule locations near base hydrophilic atoms in the crystals of DNA duplex fragments, while some of these data cannot be rationalized by QM calculations.

Full-dimensional quantum mechanics calculations for the spectroscopic characterization of the isomerization transition states of HOCO/DOCO systems.

PubMed

Ma, Dandan; Ren, Haisheng; Ma, Jianyi

2018-02-14

Full-dimensional quantum mechanics calculations were performed to determine the vibrational energy levels of HOCO and DOCO based on an accurate potential energy surface. Almost all of the vibrational energy levels up to 3500 cm -1 from the vibrational ground state were assigned, and the calculated energy levels in this work are well in agreement with the reported results by Bowman. The corresponding full dimensional wavefunctions present some special features. When the energy level approaches the barrier height, the trans-HOCO and cis-HOCO states strongly couple through tunneling interactions, and the tunneling interaction and Fermi resonance were observed in the DOCO system. The energy level patterns of trans-HOCO, cis-HOCO and trans-DOCO provide a reasonable fitted barrier height using the fitting formula of Field et al., however, a discrepancy exists for the cis-DOCO species which is considered as a random event. Our full-dimensional calculations give positive evidence for the accuracy of the spectroscopic characterization model of the isomerization transition state reported by Field et al., which was developed from one-dimensional model systems. Furthermore, the special case of cis-DOCO in this work means that the isotopic substitution can solve the problem of the accidental failure of Field's spectroscopic characterization model.

Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.

PubMed

Muddana, Hari S; Gilson, Michael K

2012-06-12

The prediction of protein-ligand binding affinities is of central interest in computer-aided drug discovery, but it is still difficult to achieve a high degree of accuracy. Recent studies suggesting that available force fields may be a key source of error motivate the present study, which reports the first mining minima (M2) binding affinity calculations based on a quantum mechanical energy model, rather than an empirical force field. We apply a semi-empirical quantum-mechanical energy function, PM6-DH+, coupled with the COSMO solvation model, to 29 host-guest systems with a wide range of measured binding affinities. After correction for a systematic error, which appears to derive from the treatment of polar solvation, the computed absolute binding affinities agree well with experimental measurements, with a mean error 1.6 kcal/mol and a correlation coefficient of 0.91. These calculations also delineate the contributions of various energy components, including solute energy, configurational entropy, and solvation free energy, to the binding free energies of these host-guest complexes. Comparison with our previous calculations, which used empirical force fields, point to significant differences in both the energetic and entropic components of the binding free energy. The present study demonstrates successful combination of a quantum mechanical Hamiltonian with the M2 affinity method.

Core radial electric field and transport in Wendelstein 7-X plasmas

NASA Astrophysics Data System (ADS)

Pablant, N. A.; Langenberg, A.; Alonso, A.; Beidler, C. D.; Bitter, M.; Bozhenkov, S.; Burhenn, R.; Beurskens, M.; Delgado-Aparicio, L.; Dinklage, A.; Fuchert, G.; Gates, D.; Geiger, J.; Hill, K. W.; Höfel, U.; Hirsch, M.; Knauer, J.; Krämer-Flecken, A.; Landreman, M.; Lazerson, S.; Maaßberg, H.; Marchuk, O.; Massidda, S.; Neilson, G. H.; Pasch, E.; Satake, S.; Svennson, J.; Traverso, P.; Turkin, Y.; Valson, P.; Velasco, J. L.; Weir, G.; Windisch, T.; Wolf, R. C.; Yokoyama, M.; Zhang, D.; W7-X Team

2018-02-01

The results from the investigation of neoclassical core transport and the role of the radial electric field profile (Er) in the first operational phase of the Wendelstein 7-X (W7-X) stellarator are presented. In stellarator plasmas, the details of the Er profile are expected to have a strong effect on both the particle and heat fluxes. Investigation of the radial electric field is important in understanding neoclassical transport and in validation of neoclassical calculations. The radial electric field is closely related to the perpendicular plasma flow (u⊥) through the force balance equation. This allows the radial electric field to be inferred from measurements of the perpendicular flow velocity, which can be measured using the x-ray imaging crystal spectrometer and correlation reflectometry diagnostics. Large changes in the perpendicular rotation, on the order of Δu⊥˜ 5 km/s (ΔEr ˜ 12 kV/m), have been observed within a set of experiments where the heating power was stepped down from 2 MW to 0.6 MW. These experiments are examined in detail to explore the relationship between heating power temperature, and density profiles and the radial electric field. Finally, the inferred Er profiles are compared to initial neoclassical calculations based on measured plasma profiles. The results from several neoclassical codes, sfincs, fortec-3d, and dkes, are compared both with each other and the measurements. These comparisons show good agreement, giving confidence in the applicability of the neoclassical calculations to the W7-X configuration.

Preface: Special Topic: From Quantum Mechanics to Force Fields.

PubMed

Piquemal, Jean-Philip; Jordan, Kenneth D

2017-10-28

This Special Topic issue entitled "From Quantum Mechanics to Force Fields" is dedicated to the ongoing efforts of the theoretical chemistry community to develop a new generation of accurate force fields based on data from high-level electronic structure calculations and to develop faster electronic structure methods for testing and designing force fields as well as for carrying out simulations. This issue includes a collection of 35 original research articles that illustrate recent theoretical advances in the field. It provides a timely snapshot of recent developments in the generation of approaches to enable more accurate molecular simulations of processes important in chemistry, physics, biophysics, and materials science.

Preface: Special Topic: From Quantum Mechanics to Force Fields

NASA Astrophysics Data System (ADS)

Piquemal, Jean-Philip; Jordan, Kenneth D.

2017-10-01

This Special Topic issue entitled "From Quantum Mechanics to Force Fields" is dedicated to the ongoing efforts of the theoretical chemistry community to develop a new generation of accurate force fields based on data from high-level electronic structure calculations and to develop faster electronic structure methods for testing and designing force fields as well as for carrying out simulations. This issue includes a collection of 35 original research articles that illustrate recent theoretical advances in the field. It provides a timely snapshot of recent developments in the generation of approaches to enable more accurate molecular simulations of processes important in chemistry, physics, biophysics, and materials science.

The Influence of Cloud Field Uniformity on Observed Cloud Amount

NASA Astrophysics Data System (ADS)

Riley, E.; Kleiss, J.; Kassianov, E.; Long, C. N.; Riihimaki, L.; Berg, L. K.

2017-12-01

Two ground-based measurements of cloud amount include cloud fraction (CF) obtained from time series of zenith-pointing radar-lidar observations and fractional sky cover (FSC) acquired from a Total Sky Imager (TSI). In comparison with the radars and lidars, the TSI has a considerably larger field of view (FOV 100° vs. 0.2°) and therefore is expected to have a different sensitivity to inhomogeneity in a cloud field. Radiative transfer calculations based on cloud properties retrieved from narrow-FOV overhead cloud observations may differ from shortwave and longwave flux observations due to spatial variability in local cloud cover. This bias will impede radiative closure for sampling reasons rather than the accuracy of cloud microphysics retrievals or radiative transfer calculations. Furthermore, the comparison between observed and modeled cloud amount from large eddy simulations (LES) models may be affected by cloud field inhomogeneity. The main goal of our study is to estimate the anticipated impact of cloud field inhomogeneity on the level of agreement between CF and FSC. We focus on shallow cumulus clouds observed at the U.S. Department of Energy Atmospheric Radiation Measurement Facility's Southern Great Plains (SGP) site in Oklahoma, USA. Our analysis identifies cloud field inhomogeneity using a novel metric that quantifies the spatial and temporal uniformity of FSC over 100-degree FOV TSI images. We demonstrate that (1) large differences between CF and FSC are partly attributable to increases in inhomogeneity and (2) using the uniformity metric can provide a meaningful assessment of uncertainties in observed cloud amount to aide in comparing ground-based measurements to radiative transfer or LES model outputs at SGP.

Cascaded plasmonic superlens for far-field imaging with magnification at visible wavelength.

PubMed

Li, Huiyu; Fu, Liwei; Frenner, Karsten; Osten, Wolfgang

2018-04-16

We experimentally demonstrate a novel design of a cascaded plasmonic superlens, which can directly image subwavelength objects with magnification in the far field at visible wavelengths. The lens consists of two cascaded plasmonic slabs. One is a plasmonic metasurface used for near field coupling, and the other one is a planar plasmonic lens used for phase compensation and thus image magnification. First, we show numerical calculations about the performance of the lens. Based on these results we then describe the fabrication of both sub-structures and their combination. Finally, we demonstrate imaging performance of the lens for a subwavelength double-slit object as an example. The fabricated superlens exhibits a lateral resolution down to 180 nm at a wavelength of 640 nm, as predicted by numerical calculations. This might be the first experimental demonstration in which a planar plasmonic lens is employed for near-field image magnification. Our results could open a way for designing and fabricating novel miniaturized plasmonic superlenses in the future.

Partially ionized hydrogen plasma in strong magnetic fields.

PubMed

Potekhin, A Y; Chabrier, G; Shibanov, Y A

1999-08-01

We study the thermodynamic properties of a partially ionized hydrogen plasma in strong magnetic fields, B approximately 10(12)-10(13) G, typical of neutron stars. The properties of the plasma depend significantly on the quantum-mechanical sizes and binding energies of the atoms, which are strongly modified by thermal motion across the field. We use new fitting formulas for the atomic binding energies and sizes, based on accurate numerical calculations and valid for any state of motion of the atom. In particular, we take into account decentered atomic states, neglected in previous studies of thermodynamics of magnetized plasmas. We also employ analytic fits for the thermodynamic functions of nonideal fully ionized electron-ion Coulomb plasmas. This enables us to construct an analytic model of the free energy. An ionization equilibrium equation is derived, taking into account the strong magnetic field effects and the nonideality effects. This equation is solved by an iteration technique. Ionization degrees, occupancies, and the equation of state are calculated.

Development of the methodology of exhaust emissions measurement under RDE (Real Driving Emissions) conditions for non-road mobile machinery (NRMM) vehicles

NASA Astrophysics Data System (ADS)

Merkisz, J.; Lijewski, P.; Fuc, P.; Siedlecki, M.; Ziolkowski, A.

2016-09-01

The paper analyzes the exhaust emissions from farm vehicles based on research performed under field conditions (RDE) according to the NTE procedure. This analysis has shown that it is hard to meet the NTE requirements under field conditions (engine operation in the NTE zone for at least 30 seconds). Due to a very high variability of the engine conditions, the share of a valid number of NTE windows in the field test is small throughout the entire test. For this reason, a modification of the measurement and exhaust emissions calculation methodology has been proposed for farm vehicles of the NRMM group. A test has been developed composed of the following phases: trip to the operation site (paved roads) and field operations (including u-turns and maneuvering). The range of the operation time share in individual test phases has been determined. A change in the method of calculating the real exhaust emissions has also been implemented in relation to the NTE procedure.

Simulation and Evaluation of Small Scale Solar Power Tower Performance under Malaysia Weather Conditions

NASA Astrophysics Data System (ADS)

Gamil, A. M.; Gilani, S. I.; Al-Kayiem, H. H.

2013-06-01

Solar energy is the most available, clean, and inexpensive source of energy among the other renewable sources of energy. Malaysia is an encouraging location for the development of solar energy systems due to abundant sunshine (10 hours daily with average solar energy received between 1400 and 1900 kWh/m2). In this paper the design of heliostat field of 3 dual-axis heliostat units located in Ipoh, Malaysia is introduced. A mathematical model was developed to estimate the sun position and calculate the cosine losses in the field. The study includes calculating the incident solar power to a fixed target on the tower by analysing the tower height and ground distance between the heliostat and the tower base. The cosine efficiency was found for each heliostat according to the sun movement. TRNSYS software was used to simulate the cosine efficiencies and field hourly incident solar power input to the fixed target. The results show the heliostat field parameters and the total incident solar input to the receiver.

Research on soundproof properties of cylindrical shells of generalized phononic crystals

NASA Astrophysics Data System (ADS)

Liu, Ru; Shu, Haisheng; Wang, Xingguo

2017-04-01

Based on the previous studies, the concept of generalized phononic crystals (GPCs) is further introduced into the cylindrical shell structures in this paper. And a type of cylindrical shells of generalized phononic crystals (CS-GPCs) is constructed, the structural field and acoustic-structural coupled field of the composite cylindrical shells are examined respectively. For the structural field, the transfer matrix method of mechanical state vector is adopted to build the transfer matrix of radial waves propagating from inside to outside. For the acoustic-structural coupled field, the expressions of the acoustic transmission/reflection coefficients and the sound insulation of acoustic waves with the excitation of center line sound source are set up. And the acoustic transmission coefficient and the frequency response of sound insulation in this mode were numerical calculated. Furthermore, the theoretical analysis results are verified by using the method of combining the numerical calculation and finite element simulation. Finally, the effects of inner and outer fluid parameters on the transmission/reflection coefficients of CS-GPCs are analyzed in detail.

Wake flowfields for Jovian probe

NASA Technical Reports Server (NTRS)

Engel, C. D.; Hair, L. M.

1980-01-01

The wake flow field developed by the Galileo probe as it enters the Jovian atmosphere was modeled. The wake produced by the probe is highly energetic, yielding both convective and radiative heat inputs to the base of the probe. A component mathematical model for the inviscid near and far wake, the viscous near and far wake, and near wake recirculation zone was developed. Equilibrium thermodynamics were used for both the ablation and atmospheric species. Flow fields for three entry conditions were calculated. The near viscous wave was found to exhibit a variable axial pressure distribution with the neck pressure approximately three times the base pressure. Peak wake flow field temperatures were found to be in proportion to forebody post shock temperatures.

Relativistic impulse approximation analysis of unstable calcium isotopes: {sup 60-74}Ca

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

Kaki, K.

2009-06-15

Recent relativistic mean-field calculations have provided nuclear distributions of Ca isotopes whose mass numbers are 60 through 74. We calculate observables of proton elastic scattering from these unstable isotopes and discuss relations between observables and nuclear distributions of such unstable nuclei. The calculations are based on relativistic impulse approximation (RIA) at incident proton energies from 100 through 500 MeV where predictions of RIA have been shown to provide good agreement with experimental data. To validate the use of optimal factorization and first-order calculations at these energies, contributions from the Fermi motion of the target nuclei and multiple scattering are estimatedmore » and compared with results calculated without these effects.« less

Customer loads of two-wheeled vehicles

NASA Astrophysics Data System (ADS)

Gorges, C.; Öztürk, K.; Liebich, R.

2017-12-01

Customer usage profiles are the most unknown influences in vehicle design targets and they play an important role in durability analysis. This publication presents a customer load acquisition system for two-wheeled vehicles that utilises the vehicle's onboard signals. A road slope estimator was developed to reveal the unknown slope resistance force with the help of a linear Kalman filter. Furthermore, an automated mass estimator was developed to consider the correct vehicle loading. The mass estimation is performed by an extended Kalman filter. Finally, a model-based wheel force calculation was derived, which is based on the superposition of forces calculated from measured onboard signals. The calculated wheel forces were validated by measurements with wheel-load transducers through the comparison of rainflow matrices. The calculated wheel forces correspond with the measured wheel forces in terms of both quality and quantity. The proposed methods can be used to gather field data for improved vehicle design loads.

Measurement of the Microwave Refractive Index of Materials Based on Parallel Plate Waveguides

NASA Astrophysics Data System (ADS)

Zhao, F.; Pei, J.; Kan, J. S.; Zhao, Q.

2017-12-01

An electrical field scanning apparatus based on a parallel plate waveguide method is constructed, which collects the amplitude and phase matrices as a function of the relative position. On the basis of such data, a method for calculating the refractive index of the measured wedge samples is proposed in this paper. The measurement and calculation results of different PTFE samples reveal that the refractive index measured by the apparatus is substantially consistent with the refractive index inferred with the permittivity of the sample. The proposed refractive index calculation method proposed in this paper is a competitive method for the characterization of the refractive index of materials with positive refractive index. Since the apparatus and method can be used to measure and calculate arbitrary direction of the microwave propagation, it is believed that both of them can be applied to the negative refractive index materials, such as metamaterials or “left-handed” materials.

Oxygen Pickup Ions Measured by MAVEN Outside the Martian Bow Shock

NASA Astrophysics Data System (ADS)

Rahmati, A.; Cravens, T.; Larson, D. E.; Lillis, R. J.; Dunn, P.; Halekas, J. S.; Connerney, J. E. P.; Eparvier, F. G.; Thiemann, E.; Mitchell, D. L.; Jakosky, B. M.

2015-12-01

The MAVEN (Mars Atmosphere and Volatile EvolutioN) spacecraft entered orbit around Mars on September 21, 2014 and has since been detecting energetic oxygen pickup ions by its SEP (Solar Energetic Particles) and SWIA (Solar Wind Ion Analyzer) instruments. The oxygen pickup ions detected outside the Martian bowshock and in the upstream solar wind are associated with the extended hot oxygen exosphere of Mars, which is created mainly by the dissociative recombination of molecular oxygen ions with electrons in the ionosphere. We use analytic solutions to the equations of motion of pickup ions moving in the undisturbed upstream solar wind magnetic and motional electric fields and calculate the flux of oxygen pickup ions at the location of MAVEN. Our model calculates the ionization rate of oxygen atoms in the exosphere based on the hot oxygen densities predicted by Rahmati et al. (2014), and the sources of ionization include photo-ionization, charge exchange, and electron impact ionization. The photo-ionization frequency is calculated using the FISM (Flare Irradiance Spectral Model) solar flux model, based on MAVEN EUVM (Extreme Ultra-Violet Monitor) measurements. The frequency of charge exchange between a solar wind proton and an oxygen atom is calculated using MAVEN SWIA solar wind proton flux measurements, and the electron impact ionization frequency is calculated based on MAVEN SWEA (Solar Wind Electron Analyzer) solar wind electron flux measurements. The solar wind magnetic field used in the model is from the measurements taken by MAVEN MAG (magnetometer) in the upstream solar wind. The good agreement between our predicted pickup oxygen fluxes and the MAVEN SEP and SWIA measured ones confirms detection of oxygen pickup ions and these model-data comparisons can be used to constrain models of hot oxygen densities and photochemical escape flux.

Validation of SMAP Radar Vegetation Data Cubes from Agricultural Field Measurements

NASA Astrophysics Data System (ADS)

Tsang, L.; Xu, X.; Liao, T.; Kim, S.; Njoku, E. G.

2012-12-01

The NASA Soil Moisture Active/Passive (SMAP) Mission will be launched in October 2014. The objective of the SMAP mission is to provide global measurements of soil moisture and its freeze/thaw state. These measurements will be used to enhance understanding of processes that link the water, energy and carbon cycles, and to extend the capabilities of weather and climate prediction models. In the active algorithm, the retrieval is performed based on the backscattering data cube, which are characterized by two surface parameters, which are soil moisture and soil surface rms height, and one vegetation parameter, the vegetation water content. We have developed a physical-based forward scattering model to generate the data cube for agricultural fields. To represent the agricultural crops, we include a layer of cylinders and disks on top of the rough surface. The scattering cross section of the vegetation layer and its interaction with the underground soil surface were calculated by the distorted Born approximation, which give explicitly three scattering mechanisms. A) The direct volume scattering B) The double bounce effect as, and C) The double bouncing effects. The direct volume scattering is calculated by using the Body of Revolution code. The double bounce effects, exhibited by the interaction of rough surface with the vegetation layer is considered by modifying the rough surface reflectivity using the coherent wave as computed by Numerical solution of Maxwell equations of 3 Dimensional simulations (NMM3D) of bare soil scattering. The rough surface scattering of the soil was calculated by NMM3D. We have compared the physical scattering models with field measurements. In the field campaign, the measurements were made on soil moisture, rough surface rms heights and vegetation water content as well as geometric parameters of vegetation. The three main crops lands are grassland, cornfield and soybean fields. The corresponding data cubes are validated using SGP99, SMEX02 and SMEX 08 field experiments.

A six-coordinate ytterbium complex exhibiting easy-plane anisotropy and field-induced single-ion magnet behavior.

PubMed

Liu, Jun-Liang; Yuan, Kang; Leng, Ji-Dong; Ungur, Liviu; Wernsdorfer, Wolfgang; Guo, Fu-Sheng; Chibotaru, Liviu F; Tong, Ming-Liang

2012-08-06

The field-induced blockage of magnetization behavior was first observed in an Yb(III)-based molecule with a trigonally distorted octahedral coordination environment. Ab initio calculations and micro-SQUID measurements were performed to demonstrate the exhibition of easy-plane anisotropy, suggesting the investigated complex is the first pure lanthanide field-induced single-ion magnet (field-induced SIM) of this type. Furthermore, we found the relaxation time obeys a power law instead of an exponential law, indicating that the relaxation process should be involved a direct process rather than an Orbach process.

Open Heisenberg chain under boundary fields: A magnonic logic gate

NASA Astrophysics Data System (ADS)

Landi, Gabriel T.; Karevski, Dragi

2015-05-01

We study the spin transport in the quantum Heisenberg spin chain subject to boundary magnetic fields and driven out of equilibrium by Lindblad dissipators. An exact solution is given in terms of matrix product states, which allows us to calculate exactly the spin current for any chain size. It is found that the system undergoes a discontinuous spin-valve-like quantum phase transition from ballistic to subdiffusive spin current, depending on the value of the boundary fields. Thus, the chain behaves as an extremely sensitive magnonic logic gate operating with the boundary fields as the base element.

Efficiency and precision for estimating timber and non-timber attributes using Landsat-based stratification methods in two-phase sampling in northwest California

Treesearch

Antti T. Kaartinen; Jeremy S. Fried; Paul A. Dunham

2002-01-01

Three Landsat TM-based GIS layers were evaluated as alternatives to conventional, photointerpretation-based stratification of FIA field plots. Estimates for timberland area, timber volume, and volume of down wood were calculated for California's North Coast Survey Unit of 2.5 million hectares. The estimates were compared on the basis of standard errors,...

Limitations of analytical dose calculations for small field proton radiosurgery.

PubMed

Geng, Changran; Daartz, Juliane; Lam-Tin-Cheung, Kimberley; Bussiere, Marc; Shih, Helen A; Paganetti, Harald; Schuemann, Jan

2017-01-07

The purpose of the work was to evaluate the dosimetric uncertainties of an analytical dose calculation engine and the impact on treatment plans using small fields in intracranial proton stereotactic radiosurgery (PSRS) for a gantry based double scattering system. 50 patients were evaluated including 10 patients for each of 5 diagnostic indications of: arteriovenous malformation (AVM), acoustic neuroma (AN), meningioma (MGM), metastasis (METS), and pituitary adenoma (PIT). Treatment plans followed standard prescription and optimization procedures for PSRS. We performed comparisons between delivered dose distributions, determined by Monte Carlo (MC) simulations, and those calculated with the analytical dose calculation algorithm (ADC) used in our current treatment planning system in terms of dose volume histogram parameters and beam range distributions. Results show that the difference in the dose to 95% of the target (D95) is within 6% when applying measured field size output corrections for AN, MGM, and PIT. However, for AVM and METS, the differences can be as great as 10% and 12%, respectively. Normalizing the MC dose to the ADC dose based on the dose of voxels in a central area of the target reduces the difference of the D95 to within 6% for all sites. The generally applied margin to cover uncertainties in range (3.5% of the prescribed range  +  1 mm) is not sufficient to cover the range uncertainty for ADC in all cases, especially for patients with high tissue heterogeneity. The root mean square of the R90 difference, the difference in the position of distal falloff to 90% of the prescribed dose, is affected by several factors, especially the patient geometry heterogeneity, modulation and field diameter. In conclusion, implementation of Monte Carlo dose calculation techniques into the clinic can reduce the uncertainty of the target dose for proton stereotactic radiosurgery. If MC is not available for treatment planning, using MC dose distributions to adjust the delivered doses level can also reduce uncertainties below 3% for mean target dose and 6% for the D95.

Origin of density fluctuations in extended inflation

NASA Technical Reports Server (NTRS)

Kolb, Edward W.; Salopek, David S.; Turner, Michael S.

1990-01-01

The density fluctuations (both curvature and isocurvature) that arise due to quantum fluctuations in a simple model of extended inflation based upon the Jordan-Brans-Dicke theory are calculated. Curvature fluctuations arise due to quantum fluctuations in the Brans-Dicke field, in general have a nonscale-invariant spectrum, and can have an amplitude that is cosmologically acceptable and interesting without having to tune any coupling constant to a very small value. The density perturbations that arise due to the inflation field are subdominant. If there are other massless fields in the theory, e.g., an axion or an ilion, then isocurvature fluctuations arise in these fields too. Production of gravitational waves and the massless particles associated with excitations of the Brans-Dicke field are also discussed. Several attempts at more realistic models of extended inflation are also analyzed. The importance of the Einstein conformal frame in calculating curvature fluctuations is emphasized. When viewed in this frame, extended inflation closely resembles slow-rollover inflation with an exponential potential and the usual formula for the amplitude of curvature perturbations applies.

Towards an accurate representation of electrostatics in classical force fields: Efficient implementation of multipolar interactions in biomolecular simulations

NASA Astrophysics Data System (ADS)

Sagui, Celeste; Pedersen, Lee G.; Darden, Thomas A.

2004-01-01

The accurate simulation of biologically active macromolecules faces serious limitations that originate in the treatment of electrostatics in the empirical force fields. The current use of "partial charges" is a significant source of errors, since these vary widely with different conformations. By contrast, the molecular electrostatic potential (MEP) obtained through the use of a distributed multipole moment description, has been shown to converge to the quantum MEP outside the van der Waals surface, when higher order multipoles are used. However, in spite of the considerable improvement to the representation of the electronic cloud, higher order multipoles are not part of current classical biomolecular force fields due to the excessive computational cost. In this paper we present an efficient formalism for the treatment of higher order multipoles in Cartesian tensor formalism. The Ewald "direct sum" is evaluated through a McMurchie-Davidson formalism [L. McMurchie and E. Davidson, J. Comput. Phys. 26, 218 (1978)]. The "reciprocal sum" has been implemented in three different ways: using an Ewald scheme, a particle mesh Ewald (PME) method, and a multigrid-based approach. We find that even though the use of the McMurchie-Davidson formalism considerably reduces the cost of the calculation with respect to the standard matrix implementation of multipole interactions, the calculation in direct space remains expensive. When most of the calculation is moved to reciprocal space via the PME method, the cost of a calculation where all multipolar interactions (up to hexadecapole-hexadecapole) are included is only about 8.5 times more expensive than a regular AMBER 7 [D. A. Pearlman et al., Comput. Phys. Commun. 91, 1 (1995)] implementation with only charge-charge interactions. The multigrid implementation is slower but shows very promising results for parallelization. It provides a natural way to interface with continuous, Gaussian-based electrostatics in the future. It is hoped that this new formalism will facilitate the systematic implementation of higher order multipoles in classical biomolecular force fields.

Intraband magneto-optical absorption in InAs/GaAs quantum dots: Orbital Zeeman splitting and the Thomas-Reiche-Kuhn sum rule

NASA Astrophysics Data System (ADS)

Zhang, J.-Z.; Galbraith, I.

2008-05-01

Using perturbation theory, intraband magneto-optical absorption is calculated for InAs/GaAs truncated pyramidal quantum dots in a magnetic field applied parallel to the growth direction z . The effects of the magnetic field on the electronic states as well as the intraband transitions are systematically studied. Selection rules governing the intraband transitions are discussed based on the symmetry properties of the electronic states. While the broadband z -polarized absorption is almost insensitive to the magnetic field, the orbital Zeeman splitting is the dominant feature in the in-plane polarized spectrum. Strong in-plane polarized magneto-absorption features are located in the far-infrared region, while z -polarized absorption occurs at higher frequencies. This is due to the dot geometry (the base length is much larger than the height) yielding different quantum confinement in the vertical and lateral directions. The Thomas-Reiche-Kuhn sum rule, including the magnetic field effect, is applied together with the selection rules to the absorption spectra. The orbital Zeeman splitting depends on both the dot size and the confining potential—the splitting decreases as the dot size or the confining potential decreases. Our calculated Zeeman splittings are in agreement with experimental data.

Investigation of the multiplet features of SrTiO 3 in X-ray absorption spectra based on configuration interaction calculations

DOE PAGES

Wu, M.; Xin, Houlin L.; Wang, J. O.; ...

2018-04-24

Synchrotron-based L 2,3-edge absorption spectra show strong sensitivities to the local electronic structure and chemical environment. However, detailed physical information cannot be extracted easily without computational aids. Here in this study using the experimental Ti L 2,3-edges absorption spectrum of SrTiO 3as a fingerprint and considering full multiplet effects, calculations yield different energy parameters characterizing local ground state properties. The peak splitting and intensity ratios of the L 3 and L 2 set of peaks are carefully analyzed quantitatively, giving rise to a small hybridization energy around 1.2 eV, and the different hybridization energy values reported in the literature aremore » further addressed. Finally, absorption spectra with different linearly polarized photons under various tetragonal crystal fields are investigated, revealing a non-linear orbital–lattice interaction, and a theoretical guidance for material engineering of SrTiO 3-based thin films and heterostructures is offered. Finally, detailed analysis of spectrum shifts with different tetragonal crystal fields suggests that the e g crystal field splitting is a necessary parameter for a thorough analysis of the spectra, even though it is not relevant for the ground state properties.« less

Investigation of the multiplet features of SrTiO 3 in X-ray absorption spectra based on configuration interaction calculations

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

Wu, M.; Xin, Houlin L.; Wang, J. O.

Synchrotron-based L 2,3-edge absorption spectra show strong sensitivities to the local electronic structure and chemical environment. However, detailed physical information cannot be extracted easily without computational aids. Here in this study using the experimental Ti L 2,3-edges absorption spectrum of SrTiO 3as a fingerprint and considering full multiplet effects, calculations yield different energy parameters characterizing local ground state properties. The peak splitting and intensity ratios of the L 3 and L 2 set of peaks are carefully analyzed quantitatively, giving rise to a small hybridization energy around 1.2 eV, and the different hybridization energy values reported in the literature aremore » further addressed. Finally, absorption spectra with different linearly polarized photons under various tetragonal crystal fields are investigated, revealing a non-linear orbital–lattice interaction, and a theoretical guidance for material engineering of SrTiO 3-based thin films and heterostructures is offered. Finally, detailed analysis of spectrum shifts with different tetragonal crystal fields suggests that the e g crystal field splitting is a necessary parameter for a thorough analysis of the spectra, even though it is not relevant for the ground state properties.« less

[Forced Oscillations of DNA Bases].

PubMed

Yakushevich, L V; Krasnobaeva, L A

2016-01-01

This paper presents the results of the studying of forced angular oscillations of the DNA bases with the help of the mathematical model consisting of two coupled nonlinear differential equations that take into account the effects of dissipation and the influence of an external periodic field. The calculation results are illustrated for sequence of gene encoding interferon alpha 17 (IFNA 17).

A virtual photon energy fluence model for Monte Carlo dose calculation.

PubMed

Fippel, Matthias; Haryanto, Freddy; Dohm, Oliver; Nüsslin, Fridtjof; Kriesen, Stephan

2003-03-01

The presented virtual energy fluence (VEF) model of the patient-independent part of the medical linear accelerator heads, consists of two Gaussian-shaped photon sources and one uniform electron source. The planar photon sources are located close to the bremsstrahlung target (primary source) and to the flattening filter (secondary source), respectively. The electron contamination source is located in the plane defining the lower end of the filter. The standard deviations or widths and the relative weights of each source are free parameters. Five other parameters correct for fluence variations, i.e., the horn or central depression effect. If these parameters and the field widths in the X and Y directions are given, the corresponding energy fluence distribution can be calculated analytically and compared to measured dose distributions in air. This provides a method of fitting the free parameters using the measurements for various square and rectangular fields and a fixed number of monitor units. The next step in generating the whole set of base data is to calculate monoenergetic central axis depth dose distributions in water which are used to derive the energy spectrum by deconvolving the measured depth dose curves. This spectrum is also corrected to take the off-axis softening into account. The VEF model is implemented together with geometry modules for the patient specific part of the treatment head (jaws, multileaf collimator) into the XVMC dose calculation engine. The implementation into other Monte Carlo codes is possible based on the information in this paper. Experiments are performed to verify the model by comparing measured and calculated dose distributions and output factors in water. It is demonstrated that open photon beams of linear accelerators from two different vendors are accurately simulated using the VEF model. The commissioning procedure of the VEF model is clinically feasible because it is based on standard measurements in air and water. It is also useful for IMRT applications because a full Monte Carlo simulation of the treatment head would be too time-consuming for many small fields.

SU-E-T-614: Derivation of Equations to Define Inflection Points and Its Analysis in Flattening Filter Free Photon Beams Based On the Principle of Polynomial function

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

Muralidhar, K Raja; Komanduri, K

2014-06-01

Purpose: The objective of this work is to present a mechanism for calculating inflection points on profiles at various depths and field sizes and also a significant study on the percentage of doses at the inflection points for various field sizes and depths for 6XFFF and 10XFFF energy profiles. Methods: Graphical representation was done on Percentage of dose versus Inflection points. Also using the polynomial function, the authors formulated equations for calculating spot-on inflection point on the profiles for 6X FFF and 10X FFF energies for all field sizes and at various depths. Results: In a flattening filter free radiationmore » beam which is not like in Flattened beams, the dose at inflection point of the profile decreases as field size increases for 10XFFF. Whereas in 6XFFF, the dose at the inflection point initially increases up to 10x10cm2 and then decreases. The polynomial function was fitted for both FFF beams for all field sizes and depths. For small fields less than 5x5 cm2 the inflection point and FWHM are almost same and hence analysis can be done just like in FF beams. A change in 10% of dose can change the field width by 1mm. Conclusion: The present study, Derivative of equations based on the polynomial equation to define inflection point concept is precise and accurate way to derive the inflection point dose on any FFF beam profile at any depth with less than 1% accuracy. Corrections can be done in future studies based on the multiple number of machine data. Also a brief study was done to evaluate the inflection point positions with respect to dose in FFF energies for various field sizes and depths for 6XFFF and 10XFFF energy profiles.« less

Dependence of sodium laser guide star photon return on the geomagnetic field

NASA Astrophysics Data System (ADS)

Moussaoui, N.; Holzlöhner, R.; Hackenberg, W.; Bonaccini Calia, D.

2009-07-01

Aims: The efficiency of optical pumping that increases the backscatter emission of mesospheric sodium atoms in continuous wave (cw) laser guide stars (LGSs) can be significantly reduced and, in the worst case, eliminated by the action of the geomagnetic field. Our goal is to present an estimation of this effect for several telescope sites. Methods: Sodium atoms precess around magnetic field lines that cycle the magnetic quantum number, reducing the effectiveness of optical pumping. Our method is based on calculating the sodium magnetic sublevel populations in the presence of the geomagnetic field and on experimental measurements of radiance return from sodium LGS conducted at the Starfire optical range (SOR). Results: We propose a relatively simple semi-empirical formula for estimating the effect of the geomagnetic field on enhancing the LGSs photon return due to optical pumping with a circularly polarized cw single-frequency laser beam. Starting from the good agreement between our calculations and the experimental measurements for the geomagnetic field effect, and in order to more realistically estimate the sodium LGSs photon return, we introduce the effect of the distance to the mesospheric sodium layer and the atmospheric attenuation. The combined effect of these three factors is calculated for several telescope sites. Conclusions: In calculating the return flux of LGSs, only the best return conditions are often assumed, relying on strong optical pumping with circularly polarized lasers. However, one can only obtain this optimal return along one specific laser orientation on the sky, where the geomagnetic field lines are parallel to the laser beam. For most of the telescopes, the optimum can be obtained at telescope orientations beyond the observation limit. For the telescopes located close to the geomagnetic pole, the benefit of the optical pumping is much more important than for telescopes located close to the geomagnetic equator.

Oligothiophene-based colorimetric and ratiometric fluorescence dual-channel cyanide chemosensor: Sensing ability, TD-DFT calculations and its application as an efficient solid state sensor

NASA Astrophysics Data System (ADS)

Lan, Linxin; Li, Tianduo; Wei, Tao; Pang, He; Sun, Tao; Wang, Enhua; Liu, Haixia; Niu, Qingfen

2018-03-01

An oligothiophene-based colorimetric and ratiometric fluorescence dual-channel cyanide chemosensor 3 T-2CN was reported. Sensor 3 T-2CN showed both naked-eye recognition and ratiometric fluorescence response for CN- with an excellent selectivity and high sensitivity. The sensing mechanism based on the nucleophilic attack of CN- on the vinyl Cdbnd C bond has been successfully confirmed by the optical measurements, 1H NMR titration, FT-IR spectra as well as the DFT/TD-DFT calculations. Moreover, the detection limit was calculated to be 0.19 μM, which is much lower than the maximum permission concentration in drinking water (1.9 μM). Importantly, test strips (filter paper and TLC plates) containing 3 T-2CN were fabricated, which could act as a practical and efficient solid state optical sensor for CN- in field measurements.

Ab Initio Crystal Field for Lanthanides.

PubMed

Ungur, Liviu; Chibotaru, Liviu F

2017-03-13

An ab initio methodology for the first-principle derivation of crystal-field (CF) parameters for lanthanides is described. The methodology is applied to the analysis of CF parameters in [Tb(Pc) 2 ] - (Pc=phthalocyanine) and Dy 4 K 2 ([Dy 4 K 2 O(OtBu) 12 ]) complexes, and compared with often used approximate and model descriptions. It is found that the application of geometry symmetrization, and the use of electrostatic point-charge and phenomenological CF models, lead to unacceptably large deviations from predictions based on ab initio calculations for experimental geometry. It is shown how the predictions of standard CASSCF (Complete Active Space Self-Consistent Field) calculations (with 4f orbitals in the active space) can be systematically improved by including effects of dynamical electronic correlation (CASPT2 step) and by admixing electronic configurations of the 5d shell. This is exemplified for the well-studied Er-trensal complex (H 3 trensal=2,2',2"-tris(salicylideneimido)trimethylamine). The electrostatic contributions to CF parameters in this complex, calculated with true charge distributions in the ligands, yield less than half of the total CF splitting, thus pointing to the dominant role of covalent effects. This analysis allows the conclusion that ab initio crystal field is an essential tool for the decent description of lanthanides. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics.

PubMed

Lemkul, Justin A; MacKerell, Alexander D

2017-05-09

Empirical force fields seek to relate the configuration of a set of atoms to its energy, thus yielding the forces governing its dynamics, using classical physics rather than more expensive quantum mechanical calculations that are computationally intractable for large systems. Most force fields used to simulate biomolecular systems use fixed atomic partial charges, neglecting the influence of electronic polarization, instead making use of a mean-field approximation that may not be transferable across environments. Recent hardware and software developments make polarizable simulations feasible, and to this end, polarizable force fields represent the next generation of molecular dynamics simulation technology. In this work, we describe the refinement of a polarizable force field for DNA based on the classical Drude oscillator model by targeting quantum mechanical interaction energies and conformational energy profiles of model compounds necessary to build a complete DNA force field. The parametrization strategy employed in the present work seeks to correct weak base stacking in A- and B-DNA and the unwinding of Z-DNA observed in the previous version of the force field, called Drude-2013. Refinement of base nonbonded terms and reparametrization of dihedral terms in the glycosidic linkage, deoxyribofuranose rings, and important backbone torsions resulted in improved agreement with quantum mechanical potential energy surfaces. Notably, we expand on previous efforts by explicitly including Z-DNA conformational energetics in the refinement.

Predictions of thermomagnetic properties of Laves phase compounds: TbAl2, GdAl2 and SmAl2 performed with ATOMIC MATTERS MFA computation system

NASA Astrophysics Data System (ADS)

Michalski, Rafał; Zygadło, Jakub

2018-04-01

Recent calculations of properties of TbAl2 GdAl2 and SmAl2 single crystals, performed with our new computation system called ATOMIC MATTERS MFA are presented. We applied localized electron approach to describe the thermal evolution of Fine Electronic Structure of Tb3+, Gd3+ and Sm3+ ions over a wide temperature range and estimate Magnetocaloric Effect (MCE). Thermomagnetic properties of TbAl2, GdAl2 and SmAl2 were calculated based on the fine electronic structure of the 4f8, 4f7 and 4f5 electronic configuration of the Tb3+ and Gd3+ and Sm3+ ions, respectively. Our calculations yielded: magnetic moment value and direction; single-crystalline magnetization curves in zero field and in external magnetic field applied in various directions m(T,Bext); the 4f-electronic components of specific heat c4f(T,Bext); and temperature dependence of the magnetic entropy and isothermal entropy change with external magnetic field - ΔS(T,Bext). The cubic universal CEF parameters values used for all CEF calculations was taken from literature and recalculated for universal cubic parameters set for the RAl2 series: A4 = +7.164 Ka04 and A6 = -1.038 Ka06. Magnetic properties were found to be anisotropic due to cubic Laves phase C15 crystal structure symmetry. These studies reveal the importance of multipolar charge interactions when describing thermomagnetic properties of real 4f electronic systems and the effectiveness of an applied self-consistent molecular field in calculations for magnetic phase transition simulation.

Pulsar Polar Cap Heating and Surface Thermal X-ray Emission. 1; Curvature Radiation Pair Fronts

NASA Technical Reports Server (NTRS)

Harding, Alice K.; Muslimov, Alexander G.; White, Nicholas E. (Technical Monitor)

2002-01-01

We investigate the effect of pulsar polar cap (PC) heating produced by positrons returning from the upper pair formation front. Our calculations are based on a self-consistent treatment of the pair dynamics and the effect of electric field screening by the returning positrons. We calculate the resultant X-ray luminosities and discuss the dependence of the PC heating efficiencies on pulsar parameters, such as characteristic spin-down age, spin period, and surface magnetic field strength. In this study we concentrate on the regime where the pairs are produced in a magnetic field by curvature photons emitted by accelerating electrons. Our theoretical results are not in conflict with the available observational x-ray data and suggest that the effect of PC heating should significantly contribute to the thermal x-ray fluxes from middle-aged and old pulsars. The implications for current and future x-ray observations of pulsars are briefly outlined.

TH-AB-BRA-07: PENELOPE-Based GPU-Accelerated Dose Calculation System Applied to MRI-Guided Radiation Therapy

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

Wang, Y; Mazur, T; Green, O

Purpose: The clinical commissioning of IMRT subject to a magnetic field is challenging. The purpose of this work is to develop a GPU-accelerated Monte Carlo dose calculation platform based on PENELOPE and then use the platform to validate a vendor-provided MRIdian head model toward quality assurance of clinical IMRT treatment plans subject to a 0.35 T magnetic field. Methods: We first translated PENELOPE from FORTRAN to C++ and validated that the translation produced equivalent results. Then we adapted the C++ code to CUDA in a workflow optimized for GPU architecture. We expanded upon the original code to include voxelized transportmore » boosted by Woodcock tracking, faster electron/positron propagation in a magnetic field, and several features that make gPENELOPE highly user-friendly. Moreover, we incorporated the vendor-provided MRIdian head model into the code. We performed a set of experimental measurements on MRIdian to examine the accuracy of both the head model and gPENELOPE, and then applied gPENELOPE toward independent validation of patient doses calculated by MRIdian’s KMC. Results: We achieve an average acceleration factor of 152 compared to the original single-thread FORTRAN implementation with the original accuracy preserved. For 16 treatment plans including stomach (4), lung (2), liver (3), adrenal gland (2), pancreas (2), spleen (1), mediastinum (1) and breast (1), the MRIdian dose calculation engine agrees with gPENELOPE with a mean gamma passing rate of 99.1% ± 0.6% (2%/2 mm). Conclusions: We developed a Monte Carlo simulation platform based on a GPU-accelerated version of PENELOPE. We validated that both the vendor provided head model and fast Monte Carlo engine used by the MRIdian system are accurate in modeling radiation transport in a patient using 2%/2 mm gamma criteria. Future applications of this platform will include dose validation and accumulation, IMRT optimization, and dosimetry system modeling for next generation MR-IGRT systems.« less

Research on the Calculation Method of Optical Path Difference of the Shanghai Tian Ma Telescope

NASA Astrophysics Data System (ADS)

Dong, J.; Fu, L.; Jiang, Y. B.; Liu, Q. H.; Gou, W.; Yan, F.

2016-03-01

Based on the Shanghai Tian Ma Telescope (TM), an optical path difference calculation method of the shaped Cassegrain antenna is presented in the paper. Firstly, the mathematical model of the TM optics is established based on the antenna reciprocity theorem. Secondly, the TM sub-reflector and main reflector are fitted by the Non-Uniform Rational B-Splines (NURBS). Finally, the method of optical path difference calculation is implemented, and the expanding application of the Ruze optical path difference formulas in the TM is researched. The method can be used to calculate the optical path difference distributions across the aperture field of the TM due to misalignment like the axial and lateral displacements of the feed and sub-reflector, or the tilt of the sub-reflector. When the misalignment quantity is small, the expanding Ruze optical path difference formulas can be used to calculate the optical path difference quickly. The paper supports the real-time measurement and adjustment of the TM structure. The research has universality, and can provide reference for the optical path difference calculation of other radio telescopes with shaped surfaces.

Geothermal Life Cycle Calculator

DOE Data Explorer

Sullivan, John

2014-03-11

This calculator is a handy tool for interested parties to estimate two key life cycle metrics, fossil energy consumption (Etot) and greenhouse gas emission (ghgtot) ratios, for geothermal electric power production. It is based solely on data developed by Argonne National Laboratory for DOE’s Geothermal Technologies office. The calculator permits the user to explore the impact of a range of key geothermal power production parameters, including plant capacity, lifetime, capacity factor, geothermal technology, well numbers and depths, field exploration, and others on the two metrics just mentioned. Estimates of variations in the results are also available to the user.

Magnetocrystalline anisotropy in UMn 2 Ge 2 and related Mn-based actinide ferromagnets

DOE PAGES

Parker, David S.; Ghimire, Nirmal; Singleton, John; ...

2015-05-04

We presenmore » t magnetization isotherms in pulsed magnetic fields up to 62 Tesla, supported by first principles calculations, demonstrating a huge uniaxial magnetocrystalline anisotropy energy - approximately 20 MJ/m 3 - in UMn 2 Ge 2 . This large anisotropy results from the extremely strong spin-orbit coupling affecting the uranium 5 f electrons, which in the calculations exhibit a substantial orbital moment exceeding 2 μ B. Finally, we also find from theoretical calculations that a number of isostructural Mn-actinide compounds are expected to have similarly large anisotropy.« less

A numerical study of the hot gas environment around a STOVL aircraft in ground proximity

NASA Technical Reports Server (NTRS)

Vanoverbeke, Thomas J.; Holdeman, James D.

1988-01-01

The development of Short Takeoff Vertical Landing (STOVL) aircraft has historically been an empirical- and experience-based technology. In this study, a 3-D turbulent flow CFD code was used to calculate the hot gas environment around an STOVL aircraft operating in ground proximity. Preliminary calculations are reported for a typical STOVL aircraft configuration to identify key features of the flow field, and to demonstrate and assess the capability of current 3-D CFD codes to calculate the temperature of the gases ingested at the engine inlet as a function of flow and geometric conditions.

Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids

DOE PAGES

Nazarov, Roman; Shulenburger, Luke; Morales, Miguel A.; ...

2016-03-28

We performed diffusion Monte Carlo (DMC) calculations of the spectroscopic properties of a large set of molecules, assessing the effect of different approximations. In systems containing elements with large atomic numbers, we show that the errors associated with the use of nonlocal mean-field-based pseudopotentials in DMC calculations can be significant and may surpass the fixed-node error. In conclusion, we suggest practical guidelines for reducing these pseudopotential errors, which allow us to obtain DMC-computed spectroscopic parameters of molecules and equation of state properties of solids in excellent agreement with experiment.

Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids

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

Nazarov, Roman; Shulenburger, Luke; Morales, Miguel A.

We performed diffusion Monte Carlo (DMC) calculations of the spectroscopic properties of a large set of molecules, assessing the effect of different approximations. In systems containing elements with large atomic numbers, we show that the errors associated with the use of nonlocal mean-field-based pseudopotentials in DMC calculations can be significant and may surpass the fixed-node error. In conclusion, we suggest practical guidelines for reducing these pseudopotential errors, which allow us to obtain DMC-computed spectroscopic parameters of molecules and equation of state properties of solids in excellent agreement with experiment.

Ionization chamber-based reference dosimetry of intensity modulated radiation beams.

PubMed

Bouchard, Hugo; Seuntjens, Jan

2004-09-01

The present paper addresses reference dose measurements using thimble ionization chambers for quality assurance in IMRT fields. In these radiation fields, detector fluence perturbation effects invalidate the application of open-field dosimetry protocol data for the derivation of absorbed dose to water from ionization chamber measurements. We define a correction factor C(Q)IMRT to correct the absorbed dose to water calibration coefficient N(D, w)Q for fluence perturbation effects in individual segments of an IMRT delivery and developed a calculation method to evaluate the factor. The method consists of precalculating, using accurate Monte Carlo techniques, ionization chamber, type-dependent cavity air dose, and in-phantom dose to water at the reference point for zero-width pencil beams as a function of position of the pencil beams impinging on the phantom surface. These precalculated kernels are convolved with the IMRT fluence distribution to arrive at the dose-to-water-dose-to-cavity air ratio [D(a)w (IMRT)] for IMRT fields and with a 10x10 cm2 open-field fluence to arrive at the same ratio D(a)w (Q) for the 10x10 cm2 reference field. The correction factor C(Q)IMRT is then calculated as the ratio of D(a)w (IMRT) and D(a)w (Q). The calculation method was experimentally validated and the magnitude of chamber correction factors in reference dose measurements in single static and dynamic IMRT fields was studied. The results show that, for thimble-type ionization chambers the correction factor in a single, realistic dynamic IMRT field can be of the order of 10% or more. We therefore propose that for accurate reference dosimetry of complete n-beam IMRT deliveries, ionization chamber fluence perturbation correction factors must explicitly be taken into account.

Electronic and magnetic structures of Fe3O4 ferrimagnetic investigated by first principle, mean field and series expansions calculations

NASA Astrophysics Data System (ADS)

Masrour, R.; Hlil, E. K.; Hamedoun, M.; Benyoussef, A.; Mounkachi, O.; El Moussaoui, H.

2015-03-01

Self-consistent ab initio calculations, based on density functional theory (DFT) approach and using a full potential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the Fe3O4. Polarized spin and spin-orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Fe plans. Magnetic moment considered to lie along (010) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Fe-Fe in Fe3O4 are given using the mean field theory. The high temperature series expansions (HTSEs) of the magnetic susceptibility of with the magnetic moments, mFe in Fe3O4 is given up to seventh order series in (1/kBT). The Néel temperature TN is obtained by HTSEs of the magnetic susceptibility series combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced as well.

Quantum oscillations and upper critical magnetic field of the iron-based superconductor FeSe

NASA Astrophysics Data System (ADS)

Audouard, Alain; Duc, Fabienne; Drigo, Loïc; Toulemonde, Pierre; Karlsson, Sandra; Strobel, Pierre; Sulpice, André

2015-01-01

Shubnikov-de Haas (SdH) oscillations and upper critical magnetic field (Hc2) of the iron-based superconductor FeSe (Tc = 8.6 \\text{K}) have been studied by tunnel diode oscillator-based measurements in magnetic fields of up to 55 T and temperatures down to 1.6 K. Several Fourier components enter the SdH oscillations spectrum with frequencies definitely smaller than predicted by band structure calculations indicating band renormalization and reconstruction of the Fermi surface at low temperature, in line with previous ARPES data. The Werthamer-Helfand-Hohenberg model accounts for the temperature dependence of (Hc2) for magnetic field applied both parallel (\\textbf{H} \\| ab) and perpendicular (\\textbf{H} \\| c) to the iron conducting plane, suggesting that one band mainly controls the superconducting properties in magnetic fields despite the multiband nature of the Fermi surface. Whereas Pauli pair breaking is negligible for \\textbf{H} \\| c , a Pauli paramagnetic contribution is evidenced for \\textbf{H} \\| ab with Maki parameter α = 2.1 , corresponding to Pauli field HP = 36.5 \\text{T} .

Field-dependent critical state of high-Tc superconducting strip simultaneously exposed to transport current and perpendicular magnetic field

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

Xue, Cun; He, An; Yong, Huadong

We present an exact analytical approach for arbitrary field-dependent critical state of high-T{sub c} superconducting strip with transport current. The sheet current and flux-density profiles are derived by solving the integral equations, which agree with experiments quite well. For small transport current, the approximate explicit expressions of sheet current, flux-density and penetration depth for the Kim model are derived based on the mean value theorem for integration. We also extend the results to the field-dependent critical state of superconducting strip in the simultaneous presence of applied field and transport current. The sheet current distributions calculated by the Kim model agreemore » with experiments better than that by the Bean model. Moreover, the lines in the I{sub a}-B{sub a} plane for the Kim model are not monotonic, which is quite different from that the Bean model. The results reveal that the maximum transport current in thin superconducting strip will decrease with increasing applied field which vanishes for the Bean model. The results of this paper are useful to calculate ac susceptibility and ac loss.« less

The mechanism of high-T(sub c) superconductivity due to bound hole mediators: Relationship to ferroelectricity

NASA Technical Reports Server (NTRS)

Vezzoli, G. C.; Stanley, William

1990-01-01

The mediation by bound holes creating Cooper pairing in high T(sub c) superconductors has its origin in charge transfer excitations on the multivalence cation (virtual excitions) and in bound excitions or polarizations associated with the oxygen 2p electrons. These phenomena are produced and/or enhanced by a high internal electric field which is itself created by virtue of the unique crystal structures and polyhedral building blocks of high T(sub c) materials. The polarizations which can create oxygen holes (in addition to excitions) may be due to simply the internal electric field or to polaronic and electron-deficient bond behavior. This gives rise to two energy-dependent oxygen bands near the Fermi level. The magnitude and direction of the internal electric fields were calculated for Y1Ba2Cu3O(7-delta) (1-2-3) and show strong z-direction fields at the Cu(2), O2, and O3 sites and an even stronger -z direction field at the O4 site. The field calculations also show why electrical conductivity in the 1-2-3 material is essentially in the base plane of the CuO5 pyramid (the CuO2 plane).

Near field plasmonic gradient effects on high vacuum tip-enhanced Raman spectroscopy.

PubMed

Fang, Yurui; Zhang, Zhenglong; Chen, Li; Sun, Mengtao

2015-01-14

Near field gradient effects in high vacuum tip-enhanced Raman spectroscopy (HV-TERS) are a recent developing ultra-sensitive optical and spectral analysis technology on the nanoscale, based on the plasmons and plasmonic gradient enhancement in the near field and under high vacuum. HV-TERS can not only be used to detect ultra-sensitive Raman spectra enhanced by surface plasmon, but also to detect clear molecular IR-active modes enhanced by strongly plasmonic gradient. Furthermore, the molecular overtone modes and combinational modes can also be experimentally measured, where the Fermi resonance and Darling-Dennison resonance were successfully observed in HV-TERS. Theoretical calculations using electromagnetic field theory firmly supported experimental observation. The intensity ratio of the plasmon gradient term over the linear plasmon term can reach values greater than 1. Theoretical calculations also revealed that with the increase in gap distance between tip and substrate, the decrease in the plasmon gradient was more significant than the decrease in plasmon intensity, which is the reason that the gradient Raman can be only observed in the near field. Recent experimental results of near field gradient effects on HV-TERS were summarized, following the section of the theoretical analysis.

Analytical torque calculation and experimental verification of synchronous permanent magnet couplings with Halbach arrays

NASA Astrophysics Data System (ADS)

Seo, Sung-Won; Kim, Young-Hyun; Lee, Jung-Ho; Choi, Jang-Young

2018-05-01

This paper presents analytical torque calculation and experimental verification of synchronous permanent magnet couplings (SPMCs) with Halbach arrays. A Halbach array is composed of various numbers of segments per pole; we calculate and compare the magnetic torques for 2, 3, and 4 segments. Firstly, based on the magnetic vector potential, and using a 2D polar coordinate system, we obtain analytical solutions for the magnetic field. Next, through a series of processes, we perform magnetic torque calculations using the derived solutions and a Maxwell stress tensor. Finally, the analytical results are verified by comparison with the results of 2D and 3D finite element analysis and the results of an experiment.

Thermally activated switching at long time scales in exchange-coupled magnetic grains

NASA Astrophysics Data System (ADS)

Almudallal, Ahmad M.; Mercer, J. I.; Whitehead, J. P.; Plumer, M. L.; van Ek, J.; Fal, T. J.

2015-10-01

Rate coefficients of the Arrhenius-Néel form are calculated for thermally activated magnetic moment reversal for dual layer exchange-coupled composite (ECC) media based on the Langer formalism and are applied to study the sweep rate dependence of M H hysteresis loops as a function of the exchange coupling I between the layers. The individual grains are modeled as two exchange-coupled Stoner-Wohlfarth particles from which the minimum energy paths connecting the minimum energy states are calculated using a variant of the string method and the energy barriers and attempt frequencies calculated as a function of the applied field. The resultant rate equations describing the evolution of an ensemble of noninteracting ECC grains are then integrated numerically in an applied field with constant sweep rate R =-d H /d t and the magnetization calculated as a function of the applied field H . M H hysteresis loops are presented for a range of values I for sweep rates 105Oe /s ≤R ≤1010Oe /s and a figure of merit that quantifies the advantages of ECC media is proposed. M H hysteresis loops are also calculated based on the stochastic Landau-Lifshitz-Gilbert equations for 108Oe /s ≤R ≤1010Oe /s and are shown to be in good agreement with those obtained from the direct integration of rate equations. The results are also used to examine the accuracy of certain approximate models that reduce the complexity associated with the Langer-based formalism and which provide some useful insight into the reversal process and its dependence on the coupling strength and sweep rate. Of particular interest is the clustering of minimum energy states that are separated by relatively low-energy barriers into "metastates." It is shown that while approximating the reversal process in terms of "metastates" results in little loss of accuracy, it can reduce the run time of a kinetic Monte Carlo (KMC) simulation of the magnetic decay of an ensemble of dual layer ECC media by 2 -3 orders of magnitude. The essentially exact results presented in this work for two coupled grains are analogous to the Stoner-Wohlfarth model of a single grain and serve as an important precursor to KMC-based simulation studies on systems of interacting dual layer ECC media.

Parametric modeling and stagger angle optimization of an axial flow fan

NASA Astrophysics Data System (ADS)

Li, M. X.; Zhang, C. H.; Liu, Y.; Y Zheng, S.

2013-12-01

Axial flow fans are widely used in every field of social production. Improving their efficiency is a sustained and urgent demand of domestic industry. The optimization of stagger angle is an important method to improve fan performance. Parametric modeling and calculation process automation are realized in this paper to improve optimization efficiency. Geometric modeling and mesh division are parameterized based on GAMBIT. Parameter setting and flow field calculation are completed in the batch mode of FLUENT. A control program is developed in Visual C++ to dominate the data exchange of mentioned software. It also extracts calculation results for optimization algorithm module (provided by Matlab) to generate directive optimization control parameters, which as feedback are transferred upwards to modeling module. The center line of the blade airfoil, based on CLARK y profile, is constructed by non-constant circulation and triangle discharge method. Stagger angles of six airfoil sections are optimized, to reduce the influence of inlet shock loss as well as gas leak in blade tip clearance and hub resistance at blade root. Finally an optimal solution is obtained, which meets the total pressure requirement under given conditions and improves total pressure efficiency by about 6%.

Purcell effect in triangular plasmonic nanopatch antennas with three-layer colloidal quantum dots

NASA Astrophysics Data System (ADS)

Eliseev, S. P.; Kurochkin, N. S.; Vergeles, S. S.; Sychev, V. V.; Chubich, D. A.; Argyrakis, P.; Kolymagin, D. A.; Vitukhnovskii, A. G.

2017-05-01

A model describing a plasmonic nanopatch antenna based on triangular silver nanoprisms and multilayer cadmium chalcogenide quantum dots is introduced. Electromagnetic-field distributions in nanopatch antennas with different orientations of the quantum-dot dipoles are calculated for the first time with the finite element method for numerical electrodynamics simulations. The energy flux through the surface of an emitting quantum dot is calculated for the configurations with the dot in free space, on an aluminum substrate, and in a nanopatch antenna. It is shown that the radiative part of the Purcell factor is as large as 1.7 × 102 The calculated photoluminescence lifetimes of a CdSe/CdS/ZnS colloidal quantum dot in a nanopatch antenna based on a silver nanoprism agree well with the experimental results.

Directly calculated electrical conductivity of hot dense hydrogen from molecular dynamics simulation beyond Kubo-Greenwood formula

NASA Astrophysics Data System (ADS)

Ma, Qian; Kang, Dongdong; Zhao, Zengxiu; Dai, Jiayu

2018-01-01

Electrical conductivity of hot dense hydrogen is directly calculated by molecular dynamics simulation with a reduced electron force field method, in which the electrons are represented as Gaussian wave packets with fixed sizes. Here, the temperature is higher than electron Fermi temperature ( T > 300 eV , ρ = 40 g / cc ). The present method can avoid the Coulomb catastrophe and give the limit of electrical conductivity based on the Coulomb interaction. We investigate the effect of ion-electron coupled movements, which is lost in the static method such as density functional theory based Kubo-Greenwood framework. It is found that the ionic dynamics, which contributes to the dynamical electrical microfield and electron-ion collisions, will reduce the conductivity significantly compared with the fixed ion configuration calculations.

An application of boundary element method calculations to hearing aid systems: The influence of the human head

NASA Astrophysics Data System (ADS)

Rasmussen, Karsten B.; Juhl, Peter

2004-05-01

Boundary element method (BEM) calculations are used for the purpose of predicting the acoustic influence of the human head in two cases. In the first case the sound source is the mouth and in the second case the sound is plane waves arriving from different directions in the horizontal plane. In both cases the sound field is studied in relation to two positions above the right ear being representative of hearing aid microphone positions. Both cases are relevant for hearing aid development. The calculations are based upon a direct BEM implementation in Matlab. The meshing is based on the original geometrical data files describing the B&K Head and Torso Simulator 4128 combined with a 3D scan of the pinna.

Laboratory demonstration and field verification of a Wireless Cookstove Sensing System (WiCS) for determining cooking duration and fuel consumption

DOE PAGES

Graham, Eric A.; Patange, Omkar; Lukac, Martin; ...

2014-08-27

With improved cookstoves (ICs) increasingly distributed to households for a range of air pollution interventions and carbon-credit programs, it has become necessary to accurately monitor the duration of cooking and the amount of fuel consumed. In this study, laboratory trials were used to create temperature-based algorithms for quantifying cooking duration and estimating fuel consumption from stove temperatures. Field validation of the algorithms employed a Wireless Cookstove Sensing System (WiCS) that offers remote, low-cost temperature sensing and the wireless transmission of temperature data to a centralized database using local cellular networks. Field trials included 68 unscripted household cooking events. In themore » laboratory, temperature responses of the IC body and that of a removable temperature probe (J-bar) followed well-known physical models during cooking, indicating that location of the temperature sensor is not critical. In the laboratory, the classification correctly identified active cooking 97.2% of the time. In the field, the cooking duration was not statistically different from that recorded by trained volunteers; the average difference between calculated and observed cooking times was 0.03 ± 0.31 h (mean ± SD). In the laboratory, energy flux from the IC was calculated using temperatures measured by the J-bar and on the IC body and found to be proportional to the total energy in the consumed fuel, with an r 2 correlation value of 0.95. Here in the field, the average fuel consumption was calculated to be 0.97 ± 0.32 kg compared to that recorded by volunteers of 1.19 ± 0.37 kg with an average difference between calculated and observed fuel mass of 0.21 ± 0.37 kg per event. Finally, despite wide variation in observed cooking duration and fuel consumption per event, a relatively constant rate of fuel consumption of 0.48 kg h -1 was calculated for users of the same type of IC.« less

The ratio of B-field and dB/dt time constants from time-domain electromagnetic data: a new tool for estimating size and conductivity of mineral deposits

NASA Astrophysics Data System (ADS)

Guo, Kun; Mungall, James E.; Smith, Richard S.

2013-09-01

A discrete conductive sphere model in which current paths are constrained to a single planar orientation (the `dipping sphere') is used to calculate the secondary response from Geotech Ltd's VTEM airborne time domain electromagnetic (EM) system. In addition to calculating the time constants of the B-field and dB/dt responses, we focus on the time-constant ratio at a late time interval and compare numerical results with several field examples. For very strong conductors with conductivity above a critical value, both the B-field and dB/dt responses show decreasing values as the conductivity increases. Therefore response does not uniquely define conductivity. However, calculation of time constants for the decay removes the ambiguity and allows discrimination of high and low conductivity targets. A further benefit is gained by comparing the time constants of the B-field and dB/dt decays, which co-vary systematically over a wide range of target conductance. An advantage of calculating time constant ratios is that the ratios are insensitive to the dip and the depth of the targets and are stable across the conductor. Therefore we propose to use their ratio rτ=τB/τdB/dt as a tool to estimate the size and conductivity of mineral deposits. Using the VTEM base frequency, the magnitude of rτ reaches a limiting value of 1.32 for the most highly conductive targets. Interpretations become more complicated in the presence of conductive overburden, which appears to cause the limiting value of rτ to increase to 2 or more.

Current-voltage characteristics of carbon nanostructured field emitters in different power supply modes

NASA Astrophysics Data System (ADS)

Popov, E. O.; Kolosko, A. G.; Filippov, S. V.; Romanov, P. A.; Terukov, E. I.; Shchegolkov, A. V.; Tkachev, A. G.

2017-12-01

We received and compared the current-voltage characteristics of large-area field emitters based on nanocomposites with graphene and nanotubes. The characteristics were measured in two high voltage scanning modes: the "slow" and the "fast". Correlation between two types of hysteresis observed in these regimes was determined. Conditions for transition from "reverse" hysteresis to the "direct" one were experimentally defined. Analysis of the eight-shaped hysteresis was provided with calculation of the effective emission parameters. The phenomenological model of adsorption-desorption processes in the field emission system was proposed.

SU-E-T-37: A GPU-Based Pencil Beam Algorithm for Dose Calculations in Proton Radiation Therapy

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

Kalantzis, G; Leventouri, T; Tachibana, H

Purpose: Recent developments in radiation therapy have been focused on applications of charged particles, especially protons. Over the years several dose calculation methods have been proposed in proton therapy. A common characteristic of all these methods is their extensive computational burden. In the current study we present for the first time, to our best knowledge, a GPU-based PBA for proton dose calculations in Matlab. Methods: In the current study we employed an analytical expression for the protons depth dose distribution. The central-axis term is taken from the broad-beam central-axis depth dose in water modified by an inverse square correction whilemore » the distribution of the off-axis term was considered Gaussian. The serial code was implemented in MATLAB and was launched on a desktop with a quad core Intel Xeon X5550 at 2.67GHz with 8 GB of RAM. For the parallelization on the GPU, the parallel computing toolbox was employed and the code was launched on a GTX 770 with Kepler architecture. The performance comparison was established on the speedup factors. Results: The performance of the GPU code was evaluated for three different energies: low (50 MeV), medium (100 MeV) and high (150 MeV). Four square fields were selected for each energy, and the dose calculations were performed with both the serial and parallel codes for a homogeneous water phantom with size 300×300×300 mm3. The resolution of the PBs was set to 1.0 mm. The maximum speedup of ∼127 was achieved for the highest energy and the largest field size. Conclusion: A GPU-based PB algorithm for proton dose calculations in Matlab was presented. A maximum speedup of ∼127 was achieved. Future directions of the current work include extension of our method for dose calculation in heterogeneous phantoms.« less

Acoustic-Liner Admittance in a Duct

NASA Technical Reports Server (NTRS)

Watson, W. R.

1986-01-01

Method calculates admittance from easily obtainable values. New method for calculating acoustic-liner admittance in rectangular duct with grazing flow based on finite-element discretization of acoustic field and reposing of unknown admittance value as linear eigenvalue problem on admittance value. Problem solved by Gaussian elimination. Unlike existing methods, present method extendable to mean flows with two-dimensional boundary layers as well. In presence of shear, results of method compared well with results of Runge-Kutta integration technique.

Slicken 1.0: Program for calculating the orientation of shear on reactivated faults

NASA Astrophysics Data System (ADS)

Xu, Hong; Xu, Shunshan; Nieto-Samaniego, Ángel F.; Alaniz-Álvarez, Susana A.

2017-07-01

The slip vector on a fault is an important parameter in the study of the movement history of a fault and its faulting mechanism. Although there exist many graphical programs to represent the shear stress (or slickenline) orientations on faults, programs to quantitatively calculate the orientation of fault slip based on a given stress field are scarce. In consequence, we develop Slicken 1.0, a software to rapidly calculate the orientation of maximum shear stress on any fault plane. For this direct method of calculating the resolved shear stress on a planar surface, the input data are the unit vector normal to the involved plane, the unit vectors of the three principal stress axes, and the stress ratio. The advantage of this program is that the vertical or horizontal principal stresses are not necessarily required. Due to its nimble design using Java SE 8.0, it runs on most operating systems with the corresponding Java VM. The software program will be practical for geoscience students, geologists and engineers and will help resolve a deficiency in field geology, and structural and engineering geology.

Approximate solution of the mode-mode coupling integral: Application to cytosine and its deuterated derivative.

PubMed

Rasheed, Tabish; Ahmad, Shabbir

2010-10-01

Ab initio Hartree-Fock (HF), density functional theory (DFT) and second-order Møller-Plesset (MP2) methods were used to perform harmonic and anharmonic calculations for the biomolecule cytosine and its deuterated derivative. The anharmonic vibrational spectra were computed using the vibrational self-consistent field (VSCF) and correlation-corrected vibrational self-consistent field (CC-VSCF) methods. Calculated anharmonic frequencies have been compared with the argon matrix spectra reported in literature. The results were analyzed with focus on the properties of anharmonic couplings between pair of modes. A simple and easy to use formula for calculation of mode-mode coupling magnitudes has been derived. The key element in present approach is the approximation that only interactions between pairs of normal modes have been taken into account, while interactions of triples or more are neglected. FTIR and Raman spectra of solid state cytosine have been recorded in the regions 400-4000 cm(-1) and 60-4000 cm(-1), respectively. Vibrational analysis and assignments are based on calculated potential energy distribution (PED) values. Copyright 2010 Elsevier B.V. All rights reserved.

Monte Carlo modeling of a 6 and 18 MV Varian Clinac medical accelerator for in-field and out-of-field dose calculations: development and validation

PubMed Central

Bednarz, Bryan; Xu, X George

2012-01-01

There is a serious and growing concern about the increased risk of radiation-induced second cancers and late tissue injuries associated with radiation treatment. To better understand and to more accurately quantify non-target organ doses due to scatter and leakage radiation from medical accelerators, a detailed Monte Carlo model of the medical linear accelerator is needed. This paper describes the development and validation of a detailed accelerator model of the Varian Clinac operating at 6 and 18 MV beam energies. Over 100 accelerator components have been defined and integrated using the Monte Carlo code MCNPX. A series of in-field and out-of-field dose validation studies were performed. In-field dose distributions calculated using the accelerator models were tuned to match measurement data that are considered the de facto ‘gold standard’ for the Varian Clinac accelerator provided by the manufacturer. Field sizes of 4 cm × 4 cm, 10 cm × 10 cm, 20 cm × 20 cm and 40 cm × 40 cm were considered. The local difference between calculated and measured dose on the percent depth dose curve was less than 2% for all locations. The local difference between calculated and measured dose on the dose profile curve was less than 2% in the plateau region and less than 2 mm in the penumbra region for all locations. Out-of-field dose profiles were calculated and compared to measurement data for both beam energies for field sizes of 4 cm × 4 cm, 10 cm × 10 cm and 20 cm × 20 cm. For all field sizes considered in this study, the average local difference between calculated and measured dose for the 6 and 18 MV beams was 14 and 16%, respectively. In addition, a method for determining neutron contamination in the 18 MV operating model was validated by comparing calculated in-air neutron fluence with reported calculations and measurements. The average difference between calculated and measured neutron fluence was 20%. As one of the most detailed accelerator models for both in-field and out-of-field dose calculations, the model will be combined with anatomically realistic computational patient phantoms into a computational framework to calculate non-target organ doses to patients from various radiation treatment plans. PMID:19141879

Numerical Study on Wake Flow Field Characteristic of the Base-Bleed Unit under Fast Depressurization Process

NASA Astrophysics Data System (ADS)

Xue, Xiaochun; Yu, Yonggang

2017-04-01

Numerical analyses have been performed to study the influence of fast depressurization on the wake flow field of the base-bleed unit (BBU) with a secondary combustion when the base-bleed projectile is propelled out of the muzzle. Two-dimensional axisymmetric Navier-Stokes equations for a multi-component chemically reactive system is solved by Fortran program to calculate the couplings of the internal flow field and wake flow field with consideration of the combustion of the base-bleed propellant and secondary combustion effect. Based on the comparison with the experiments, the unsteady variation mechanism and secondary combustion characteristic of wake flow field under fast depressurization process is obtained numerically. The results show that in the fast depressurization process, the variation extent of the base pressure of the BBU is larger in first 0.9 ms and then decreases gradually and after 1.5 ms, it remains basically stable. The pressure and temperature of the base-bleed combustion chamber experience the decrease and pickup process. Moreover, after the pressure and temperature decrease to the lowest point, the phenomenon that the external gases are flowing back into the base-bleed combustion chamber appears. Also, with the decrease of the initial pressure, the unsteady process becomes shorter and the temperature gradient in the base-bleed combustion chamber declines under the fast depressurization process, which benefits the combustion of the base-bleed propellant.

Computational techniques for solar wind flows past terrestrial planets: Theory and computer programs

NASA Technical Reports Server (NTRS)

Stahara, S. S.; Chaussee, D. S.; Trudinger, B. C.; Spreiter, J. R.

1977-01-01

The interaction of the solar wind with terrestrial planets can be predicted using a computer program based on a single fluid, steady, dissipationless, magnetohydrodynamic model to calculate the axisymmetric, supersonic, super-Alfvenic solar wind flow past both magnetic and nonmagnetic planets. The actual calculations are implemented by an assemblage of computer codes organized into one program. These include finite difference codes which determine the gas-dynamic solution, together with a variety of special purpose output codes for determining and automatically plotting both flow field and magnetic field results. Comparisons are made with previous results, and results are presented for a number of solar wind flows. The computational programs developed are documented and are presented in a general user's manual which is included.

Development of Condensing Mesh Method for Corner Domain at Numerical Simulation Magnetic System

NASA Astrophysics Data System (ADS)

Perepelkin, E.; Tarelkin, A.; Polyakova, R.; Kovalenko, A.

2018-05-01

A magnetostatic problem arises in searching for the distribution of the magnetic field generated by magnet systems of many physics research facilities, e.g., accelerators. The domain in which the boundaryvalue problem is solved often has a piecewise smooth boundary. In this case, numerical calculations of the problem require the consideration of the solution behavior in the corner domain. In this work we obtained the upper estimation of the magnetic field growth and propose a method of condensing the differential grid near the corner domain of vacuum in case of 3-dimensional space based on this estimation. An example of calculating a real model problem for SDP NICA in the domain containing a corner point is given.

Helicopter rotor rotational noise predictions based on measured high-frequency blade loads

NASA Technical Reports Server (NTRS)

Hosier, R. N.; Ramakrishnan, R.

1974-01-01

In tests conducted at the Langley helicopter rotor test facility, simultaneous measurements of up to 200 harmonics of the fluctuating aerodynamic blade surface pressures and far-field radiated noise were made on a full-scale nontranslating rotor system. After their characteristics were determined, the measured blade surface pressures were converted to loading coefficients and used in an existing theory to predict the far-field rotational noise. A comparison of the calculated and measured noise shows generally good agreement up to 300 to 600 Hz, depending on the discreteness of the loading spectrum. Specific attention is given to the effects of the blade loading coefficients, chordwise loading distributions, blade loading phases, and observer azimuthal position on the calculations.

Contributions of poroelastic-wave potentials to seismoelectromagnetic wavefields and validity of the quasi-static calculation: a view from a borehole model

NASA Astrophysics Data System (ADS)

Guan, Wei; Shi, Peng; Hu, Hengshan

2018-01-01

In this study, we theoretically analyse the contributions of the four poroelastic-wave potentials to seismoelectromagnetic (SEM) wavefields, verify the validity of the quasi-static calculation of the electric field and provide a method to calculate the magnetic field by using the curl-free electric field. Calculations show that both the fast and slow P waves and the SH and SV waves have non-negligible contributions to the SEM fields. The S waves have indirect contribution to the electric field through the EM conversion from the magnetic field, although the direct contribution due to streaming current is negligible if EM wavenumbers are much smaller than those of the S waves. The P waves have indirect contribution to the magnetic field through EM conversion from the electric field, although the direct contribution is absent. The quasi-static calculation of the electric field is practicable since it is normally satisfied in reality that the EM wavenumbers are much smaller than those of poroelastic waves. While the direct contribution of the S waves and the higher-order EM conversions are ignored, the first-order EM conversion from the S-wave-induced magnetic field is reserved through the continuity of the electric-current density. To calculate the magnetic field on this basis, we separate the quasi-static electric field into a rotational and an irrotational part. The magnetic-field solutions are derived through Hertz vectors in which the coefficients of the magnetic Hertz vector are determined from the magnetic-field continuities and those of the electric Hertz vector originate from the irrotational part of the quasi-static electric field.

The calculation of force-free fields from discrete flux distributions. [for chromospheric magnetic fields

NASA Technical Reports Server (NTRS)

Sheeley, N. R., Jr.; Harvey, J. W.

1975-01-01

This paper presents particularly simple mathematical formulas for the calculation of force-free fields of constant alpha from the distribution of discrete sources on a flat surface. The advantage of these formulas lies in their physical simplicity and the fact that they can be easily used in practice to calculate the fields. The disadvantage is that they are limited to fields of 'sufficiently small alpha'. These formulas may be useful in the study of chromospheric magnetic fields by the comparison of high-resolution H-alpha photographs and photospheric magnetograms.

Light field imaging and application analysis in THz

NASA Astrophysics Data System (ADS)

Zhang, Hongfei; Su, Bo; He, Jingsuo; Zhang, Cong; Wu, Yaxiong; Zhang, Shengbo; Zhang, Cunlin

2018-01-01

The light field includes the direction information and location information. Light field imaging can capture the whole light field by single exposure. The four-dimensional light field function model represented by two-plane parameter, which is proposed by Levoy, is adopted in the light field. Acquisition of light field is based on the microlens array, camera array and the mask. We calculate the dates of light-field to synthetize light field image. The processing techniques of light field data include technology of refocusing rendering, technology of synthetic aperture and technology of microscopic imaging. Introducing the technology of light field imaging into THz, the efficiency of 3D imaging is higher than that of conventional THz 3D imaging technology. The advantages compared with visible light field imaging include large depth of field, wide dynamic range and true three-dimensional. It has broad application prospects.

How we compute N matters to estimates of mixing in stratified flows

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

Arthur, Robert S.; Venayagamoorthy, Subhas K.; Koseff, Jeffrey R.

We know that most commonly used models for turbulent mixing in the ocean rely on a background stratification against which turbulence must work to stir the fluid. While this background stratification is typically well defined in idealized numerical models, it is more difficult to capture in observations. Here, a potential discrepancy in ocean mixing estimates due to the chosen calculation of the background stratification is explored using direct numerical simulation data of breaking internal waves on slopes. There are two different methods for computing the buoyancy frequencymore » $N$$, one based on a three-dimensionally sorted density field (often used in numerical models) and the other based on locally sorted vertical density profiles (often used in the field), are used to quantify the effect of$$N$$on turbulence quantities. It is shown that how$$N$$is calculated changes not only the flux Richardson number$$R_{f}$$, which is often used to parameterize turbulent mixing, but also the turbulence activity number or the Gibson number$$Gi$$, leading to potential errors in estimates of the mixing efficiency using$$Gi$-based parameterizations.« less

How we compute N matters to estimates of mixing in stratified flows

DOE PAGES

Arthur, Robert S.; Venayagamoorthy, Subhas K.; Koseff, Jeffrey R.; ...

2017-10-13

We know that most commonly used models for turbulent mixing in the ocean rely on a background stratification against which turbulence must work to stir the fluid. While this background stratification is typically well defined in idealized numerical models, it is more difficult to capture in observations. Here, a potential discrepancy in ocean mixing estimates due to the chosen calculation of the background stratification is explored using direct numerical simulation data of breaking internal waves on slopes. There are two different methods for computing the buoyancy frequencymore » $N$$, one based on a three-dimensionally sorted density field (often used in numerical models) and the other based on locally sorted vertical density profiles (often used in the field), are used to quantify the effect of$$N$$on turbulence quantities. It is shown that how$$N$$is calculated changes not only the flux Richardson number$$R_{f}$$, which is often used to parameterize turbulent mixing, but also the turbulence activity number or the Gibson number$$Gi$$, leading to potential errors in estimates of the mixing efficiency using$$Gi$-based parameterizations.« less

High-speed technique based on a parallel projection correlation procedure for digital image correlation

NASA Astrophysics Data System (ADS)

Zaripov, D. I.; Renfu, Li

2018-05-01

The implementation of high-efficiency digital image correlation methods based on a zero-normalized cross-correlation (ZNCC) procedure for high-speed, time-resolved measurements using a high-resolution digital camera is associated with big data processing and is often time consuming. In order to speed-up ZNCC computation, a high-speed technique based on a parallel projection correlation procedure is proposed. The proposed technique involves the use of interrogation window projections instead of its two-dimensional field of luminous intensity. This simplification allows acceleration of ZNCC computation up to 28.8 times compared to ZNCC calculated directly, depending on the size of interrogation window and region of interest. The results of three synthetic test cases, such as a one-dimensional uniform flow, a linear shear flow and a turbulent boundary-layer flow, are discussed in terms of accuracy. In the latter case, the proposed technique is implemented together with an iterative window-deformation technique. On the basis of the results of the present work, the proposed technique is recommended to be used for initial velocity field calculation, with further correction using more accurate techniques.

High-field neutral beam injection for improving the Q of a gas dynamic trap-based fusion neutron source

NASA Astrophysics Data System (ADS)

Zeng, Qiusun; Chen, Dehong; Wang, Minghuang

2017-12-01

In order to improve the fusion energy gain (Q) of a gas dynamic trap (GDT)-based fusion neutron source, a method in which the neutral beam is obliquely injected at a higher magnetic field position rather than at the mid-plane of the GDT is proposed. This method is beneficial for confining a higher density of fast ions at the turning point in the zone with a higher magnetic field, as well as obtaining a higher mirror ratio by reducing the mid-plane field rather than increasing the mirror field. In this situation, collision scattering loss of fast ions with higher density will occur and change the confinement time, power balance and particle balance. Using an updated calculation model with high-field neutral beam injection for a GDT-based fusion neutron source conceptual design, we got four optimal design schemes for a GDT-based fusion neutron source in which Q was improved to two- to three-fold compared with a conventional design scheme and considering the limitation for avoiding plasma instabilities, especially the fire-hose instability. The distribution of fast ions could be optimized by building a proper magnetic field configuration with enough space for neutron shielding and by multi-beam neutral particle injection at different axial points.

A simple and fast physics-based analytical method to calculate therapeutic and stray doses from external beam, megavoltage x-ray therapy

PubMed Central

Wilson, Lydia J; Newhauser, Wayne D

2015-01-01

State-of-the-art radiotherapy treatment planning systems provide reliable estimates of the therapeutic radiation but are known to underestimate or neglect the stray radiation exposures. Most commonly, stray radiation exposures are reconstructed using empirical formulas or lookup tables. The purpose of this study was to develop the basic physics of a model capable of calculating the total absorbed dose both inside and outside of the therapeutic radiation beam for external beam photon therapy. The model was developed using measurements of total absorbed dose in a water-box phantom from a 6 MV medical linear accelerator to calculate dose profiles in both the in-plane and cross-plane direction for a variety of square field sizes and depths in water. The water-box phantom facilitated development of the basic physical aspects of the model. RMS discrepancies between measured and calculated total absorbed dose values in water were less than 9.3% for all fields studied. Computation times for 10 million dose points within a homogeneous phantom were approximately 4 minutes. These results suggest that the basic physics of the model are sufficiently simple, fast, and accurate to serve as a foundation for a variety of clinical and research applications, some of which may require that the model be extended or simplified based on the needs of the user. A potentially important advantage of a physics-based approach is that the model is more readily adaptable to a wide variety of treatment units and treatment techniques than with empirical models. PMID:26040833

A simple and fast physics-based analytical method to calculate therapeutic and stray doses from external beam, megavoltage x-ray therapy.

PubMed

Jagetic, Lydia J; Newhauser, Wayne D

2015-06-21

State-of-the-art radiotherapy treatment planning systems provide reliable estimates of the therapeutic radiation but are known to underestimate or neglect the stray radiation exposures. Most commonly, stray radiation exposures are reconstructed using empirical formulas or lookup tables. The purpose of this study was to develop the basic physics of a model capable of calculating the total absorbed dose both inside and outside of the therapeutic radiation beam for external beam photon therapy. The model was developed using measurements of total absorbed dose in a water-box phantom from a 6 MV medical linear accelerator to calculate dose profiles in both the in-plane and cross-plane direction for a variety of square field sizes and depths in water. The water-box phantom facilitated development of the basic physical aspects of the model. RMS discrepancies between measured and calculated total absorbed dose values in water were less than 9.3% for all fields studied. Computation times for 10 million dose points within a homogeneous phantom were approximately 4 min. These results suggest that the basic physics of the model are sufficiently simple, fast, and accurate to serve as a foundation for a variety of clinical and research applications, some of which may require that the model be extended or simplified based on the needs of the user. A potentially important advantage of a physics-based approach is that the model is more readily adaptable to a wide variety of treatment units and treatment techniques than with empirical models.

An MHD Simulation of Solar Active Region 11158 Driven with a Time-dependent Electric Field Determined from HMI Vector Magnetic Field Measurement Data

NASA Astrophysics Data System (ADS)

Hayashi, Keiji; Feng, Xueshang; Xiong, Ming; Jiang, Chaowei

2018-03-01

For realistic magnetohydrodynamics (MHD) simulation of the solar active region (AR), two types of capabilities are required. The first is the capability to calculate the bottom-boundary electric field vector, with which the observed magnetic field can be reconstructed through the induction equation. The second is a proper boundary treatment to limit the size of the sub-Alfvénic simulation region. We developed (1) a practical inversion method to yield the solar-surface electric field vector from the temporal evolution of the three components of magnetic field data maps, and (2) a characteristic-based free boundary treatment for the top and side sub-Alfvénic boundary surfaces. We simulate the temporal evolution of AR 11158 over 16 hr for testing, using Solar Dynamics Observatory/Helioseismic Magnetic Imager vector magnetic field observation data and our time-dependent three-dimensional MHD simulation with these two features. Despite several assumptions in calculating the electric field and compromises for mitigating computational difficulties at the very low beta regime, several features of the AR were reasonably retrieved, such as twisting field structures, energy accumulation comparable to an X-class flare, and sudden changes at the time of the X-flare. The present MHD model can be a first step toward more realistic modeling of AR in the future.

Electromagnetic deep-probing (100-1000 kms) of the Earth's interior from artificial satellites: Constraints on the regional emplacement of crustal resources

NASA Technical Reports Server (NTRS)

Hermance, J. F. (Principal Investigator)

1981-01-01

Efforts continue in the development of a computer program for looking at the coupling of finite dimensioned source fields with a laterally heterogeneous Earth. An algorithm for calculating a time-varying reference field using ground-based magnetic observatory data is also under development as part of the production of noise-free estimates of global electromagnetic response functions using Magsat data.

A PARAMETRIC STUDY OF BCS RF SURFACE IMPEDANCE WITH MAGNETIC FIELD USING THE XIAO CODE

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

Reece, Charles E.; Xiao, Binping

2013-09-01

A recent new analysis of field-dependent BCS rf surface impedance based on moving Cooper pairs has been presented.[1] Using this analysis coded in Mathematica TM, survey calculations have been completed which examine the sensitivities of this surface impedance to variation of the BCS material parameters and temperature. The results present a refined description of the "best theoretical" performance available to potential applications with corresponding materials.

Using vertical Fourier transforms to invert potential-field data to magnetization or density models in the presence of topography

USGS Publications Warehouse

Phillips, Jeffrey

2014-01-01

A physical property inversion approach based on the use of 3D (or 2D) Fourier transforms to calculate the potential-field within a 3D (or 2D) volume from a known physical property distribution within the volume is described. Topographic surfaces and observations at arbitrary locations are easily accommodated. The limitations of the approach and applications to real data are considered.

Finite-element solution to multidimensional multisource electromagnetic problems in the frequency domain using non-conforming meshes

NASA Astrophysics Data System (ADS)

Soloveichik, Yury G.; Persova, Marina G.; Domnikov, Petr A.; Koshkina, Yulia I.; Vagin, Denis V.

2018-03-01

We propose an approach to solving multisource induction logging problems in multidimensional media. According to the type of induction logging tools, the measurements are performed in the frequency range of 10 kHz to 14 MHz, transmitter-receiver offsets vary in the range of 0.5-8 m or more, and the trajectory length is up to 1 km. For calculating the total field, the primary-secondary field approach is used. The secondary field is calculated with the use of the finite-element method (FEM), irregular non-conforming meshes with local refinements and a direct solver. The approach to constructing basis functions with the continuous tangential components (from Hcurl(Ω)) on the non-conforming meshes from the standard shape vector functions is developed. On the basis of this method, the algorithm of generating global matrices and a vector of the finite-element equation system is proposed. We also propose the method of grouping the logging tool positions, which makes it possible to significantly increase the computational effectiveness. This is achieved due to the compromise between the possibility of using the 1-D background medium, which is very similar to the investigated multidimensional medium for a small group, and the decrease in the number of the finite-element matrix factorizations with the increasing number of tool positions in one group. For calculating the primary field, we propose the method based on the use of FEM. This method is highly effective when the 1-D field is required to be calculated at a great number of points. The use of this method significantly increases the effectiveness of the primary-secondary field approach. The proposed approach makes it possible to perform modelling both in the 2.5-D case (i.e. without taking into account a borehole and/or invasion zone effect) and the 3-D case (i.e. for models with a borehole and invasion zone). The accuracy of numerical results obtained with the use of the proposed approach is compared with the one obtained by other codes for 1-D and 3-D anisotropic models. The results of this comparison lend support to the validity of our code. We also present the numerical results proving greater effectiveness of the finite-element approach proposed for calculating the 1-D field in comparison with the known codes implementing the semi-analytical methods for the case in which the field is calculated at a large number of points. Additionally, we present the numerical results which confirm the accuracy advantages of the automatic choice of a background medium for calculating the 1-D field as well as the results of 2.5-D modelling for a geoelectrical model with anisotropic layers, a fault and long tool-movement trajectory with the varying dip angle.

Flow field description of the Space Shuttle Vernier reaction control system exhaust plumes

NASA Technical Reports Server (NTRS)

Cerimele, Mary P.; Alred, John W.

1987-01-01

The flow field for the Vernier Reaction Control System (VRCS) jets of the Space Shuttle Orbiter has been calculated from the nozzle throat to the far-field region. The calculations involved the use of recently improved rocket engine nozzle/plume codes. The flow field is discussed, and a brief overview of the calculation techniques is presented. In addition, a proposed on-orbit plume measurement experiment, designed to improve future estimations of the Vernier flow field, is addressed.

Protein dielectric constants determined from NMR chemical shift perturbations.

PubMed

Kukic, Predrag; Farrell, Damien; McIntosh, Lawrence P; García-Moreno E, Bertrand; Jensen, Kristine Steen; Toleikis, Zigmantas; Teilum, Kaare; Nielsen, Jens Erik

2013-11-13

Understanding the connection between protein structure and function requires a quantitative understanding of electrostatic effects. Structure-based electrostatic calculations are essential for this purpose, but their use has been limited by a long-standing discussion on which value to use for the dielectric constants (ε(eff) and ε(p)) required in Coulombic and Poisson-Boltzmann models. The currently used values for ε(eff) and ε(p) are essentially empirical parameters calibrated against thermodynamic properties that are indirect measurements of protein electric fields. We determine optimal values for ε(eff) and ε(p) by measuring protein electric fields in solution using direct detection of NMR chemical shift perturbations (CSPs). We measured CSPs in 14 proteins to get a broad and general characterization of electric fields. Coulomb's law reproduces the measured CSPs optimally with a protein dielectric constant (ε(eff)) from 3 to 13, with an optimal value across all proteins of 6.5. However, when the water-protein interface is treated with finite difference Poisson-Boltzmann calculations, the optimal protein dielectric constant (ε(p)) ranged from 2 to 5 with an optimum of 3. It is striking how similar this value is to the dielectric constant of 2-4 measured for protein powders and how different it is from the ε(p) of 6-20 used in models based on the Poisson-Boltzmann equation when calculating thermodynamic parameters. Because the value of ε(p) = 3 is obtained by analysis of NMR chemical shift perturbations instead of thermodynamic parameters such as pK(a) values, it is likely to describe only the electric field and thus represent a more general, intrinsic, and transferable ε(p) common to most folded proteins.

Band structure and orbital character of monolayer MoS2 with eleven-band tight-binding model

NASA Astrophysics Data System (ADS)

Shahriari, Majid; Ghalambor Dezfuli, Abdolmohammad; Sabaeian, Mohammad

2018-02-01

In this paper, based on a tight-binding (TB) model, first we present the calculations of eigenvalues as band structure and then present the eigenvectors as probability amplitude for finding electron in atomic orbitals for monolayer MoS2 in the first Brillouin zone. In these calculations we are considering hopping processes between the nearest-neighbor Mo-S, the next nearest-neighbor in-plan Mo-Mo, and the next nearest-neighbor in-plan and out-of-plan S-S atoms in a three-atom based unit cell of two-dimensional rhombic MoS2. The hopping integrals have been solved in terms of Slater-Koster and crystal field parameters. These parameters are calculated by comparing TB model with the density function theory (DFT) in the high-symmetry k-points (i.e. the K- and Γ-points). In our TB model all the 4d Mo orbitals and the 3p S orbitals are considered and detailed analysis of the orbital character of each energy level at the main high-symmetry points of the Brillouin zone is described. In comparison with DFT calculations, our results of TB model show a very good agreement for bands near the Fermi level. However for other bands which are far from the Fermi level, some discrepancies between our TB model and DFT calculations are observed. Upon the accuracy of Slater-Koster and crystal field parameters, on the contrary of DFT, our model provide enough accuracy to calculate all allowed transitions between energy bands that are very crucial for investigating the linear and nonlinear optical properties of monolayer MoS2.

Comparison of VRX CT scanners geometries

NASA Astrophysics Data System (ADS)

DiBianca, Frank A.; Melnyk, Roman; Duckworth, Christopher N.; Russ, Stephan; Jordan, Lawrence M.; Laughter, Joseph S.

2001-06-01

A technique called Variable-Resolution X-ray (VRX) detection greatly increases the spatial resolution in computed tomography (CT) and digital radiography (DR) as the field size decreases. The technique is based on a principle called `projective compression' that allows both the resolution element and the sampling distance of a CT detector to scale with the subject or field size. For very large (40 - 50 cm) field sizes, resolution exceeding 2 cy/mm is possible and for very small fields, microscopy is attainable with resolution exceeding 100 cy/mm. This paper compares the benefits obtainable with two different VRX detector geometries: the single-arm geometry and the dual-arm geometry. The analysis is based on Monte Carlo simulations and direct calculations. The results of this study indicate that the dual-arm system appears to have more advantages than the single-arm technique.

Relaxation of the chiral imbalance and the generation of magnetic fields in magnetars

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

Dvornikov, M. S., E-mail: maxdvo@izmiran.ru

2016-12-15

The model for the generation of magnetic fields in a neutron star, based on the magnetic field instability caused by the electroweak interaction between electrons and nucleons, is developed. Using the methods of the quantum field theory, the helicity flip rate of electrons in their scattering off protons in dense matter of a neutron star is calculated. The influence of the electroweak interaction between electrons and background nucleons on the process of the helicity flip is studied. The kinetic equation for the evolution of the chiral imbalance is derived. The obtained results are applied for the description of the magneticmore » fields evolution in magnetars.« less

Calcul à la rupture en présence d'un écoulement : formulation cinématique avec un champ de pression approché

NASA Astrophysics Data System (ADS)

Corfdir, Alain

2006-03-01

We attempt here to use the kinematic method of yield design in the case of a porous medium subjected to flow (with or without free surface), without looking for the exact solution of the pressure field. The method proposed here is based on the use of approximate pressure fields. In this paper, we show how, under different conditions concerning the yield criterion and the velocity field, the use of such approximate fields allows one to obtain a necessary condition for stability without having to find the real pressure field. To cite this article: A. Corfdir, C. R. Mecanique 334 (2006).

A far-field non-reflecting boundary condition for two-dimensional wake flows

NASA Technical Reports Server (NTRS)

Danowitz, Jeffrey S.; Abarbanel, Saul A.; Turkel, Eli

1995-01-01

Far-field boundary conditions for external flow problems have been developed based upon long-wave perturbations of linearized flow equations about a steady state far field solution. The boundary improves convergence to steady state in single-grid temporal integration schemes using both regular-time-stepping and local-time-stepping. The far-field boundary may be near the trailing edge of the body which significantly reduces the number of grid points, and therefore the computational time, in the numerical calculation. In addition the solution produced is smoother in the far-field than when using extrapolation conditions. The boundary condition maintains the convergence rate to steady state in schemes utilizing multigrid acceleration.

Monte Carlo-based QA for IMRT of head and neck cancers

NASA Astrophysics Data System (ADS)

Tang, F.; Sham, J.; Ma, C.-M.; Li, J.-S.

2007-06-01

It is well-known that the presence of large air cavity in a dense medium (or patient) introduces significant electronic disequilibrium when irradiated with megavoltage X-ray field. This condition may worsen by the possible use of tiny beamlets in intensity-modulated radiation therapy (IMRT). Commercial treatment planning systems (TPSs), in particular those based on the pencil-beam method, do not provide accurate dose computation for the lungs and other cavity-laden body sites such as the head and neck. In this paper we present the use of Monte Carlo (MC) technique for dose re-calculation of IMRT of head and neck cancers. In our clinic, a turn-key software system is set up for MC calculation and comparison with TPS-calculated treatment plans as part of the quality assurance (QA) programme for IMRT delivery. A set of 10 off-the-self PCs is employed as the MC calculation engine with treatment plan parameters imported from the TPS via a graphical user interface (GUI) which also provides a platform for launching remote MC simulation and subsequent dose comparison with the TPS. The TPS-segmented intensity maps are used as input for the simulation hence skipping the time-consuming simulation of the multi-leaf collimator (MLC). The primary objective of this approach is to assess the accuracy of the TPS calculations in the presence of air cavities in the head and neck whereas the accuracy of leaf segmentation is verified by fluence measurement using a fluoroscopic camera-based imaging device. This measurement can also validate the correct transfer of intensity maps to the record and verify system. Comparisons between TPS and MC calculations of 6 MV IMRT for typical head and neck treatments review regional consistency in dose distribution except at and around the sinuses where our pencil-beam-based TPS sometimes over-predicts the dose by up to 10%, depending on the size of the cavities. In addition, dose re-buildup of up to 4% is observed at the posterior nasopharyngeal mucosa for some treatments with heavily-weighted anterior fields.

[Calculation of optic system of superfine medical endoscopes based on gradient elements].

PubMed

Díakonov, S Iu; Korolev, A V

1994-01-01

The application of gradient optic elements to rigid endoscopes decreases their diameter to 1.5-2.0 mm. The given mathematical dependences determine aperture and field characteristics, focus and focal segments, resolution of the optic systems based on gradient optics. Parameters of the gradient optic systems for superfine medical endoscopes are characterized and their practical application is shown.

[Research on fast implementation method of image Gaussian RBF interpolation based on CUDA].

PubMed

Chen, Hao; Yu, Haizhong

2014-04-01

Image interpolation is often required during medical image processing and analysis. Although interpolation method based on Gaussian radial basis function (GRBF) has high precision, the long calculation time still limits its application in field of image interpolation. To overcome this problem, a method of two-dimensional and three-dimensional medical image GRBF interpolation based on computing unified device architecture (CUDA) is proposed in this paper. According to single instruction multiple threads (SIMT) executive model of CUDA, various optimizing measures such as coalesced access and shared memory are adopted in this study. To eliminate the edge distortion of image interpolation, natural suture algorithm is utilized in overlapping regions while adopting data space strategy of separating 2D images into blocks or dividing 3D images into sub-volumes. Keeping a high interpolation precision, the 2D and 3D medical image GRBF interpolation achieved great acceleration in each basic computing step. The experiments showed that the operative efficiency of image GRBF interpolation based on CUDA platform was obviously improved compared with CPU calculation. The present method is of a considerable reference value in the application field of image interpolation.

A fast point-cloud computing method based on spatial symmetry of Fresnel field

NASA Astrophysics Data System (ADS)

Wang, Xiangxiang; Zhang, Kai; Shen, Chuan; Zhu, Wenliang; Wei, Sui

2017-10-01

Aiming at the great challenge for Computer Generated Hologram (CGH) duo to the production of high spatial-bandwidth product (SBP) is required in the real-time holographic video display systems. The paper is based on point-cloud method and it takes advantage of the propagating reversibility of Fresnel diffraction in the propagating direction and the fringe pattern of a point source, known as Gabor zone plate has spatial symmetry, so it can be used as a basis for fast calculation of diffraction field in CGH. A fast Fresnel CGH method based on the novel look-up table (N-LUT) method is proposed, the principle fringe patterns (PFPs) at the virtual plane is pre-calculated by the acceleration algorithm and be stored. Secondly, the Fresnel diffraction fringe pattern at dummy plane can be obtained. Finally, the Fresnel propagation from dummy plan to hologram plane. The simulation experiments and optical experiments based on Liquid Crystal On Silicon (LCOS) is setup to demonstrate the validity of the proposed method under the premise of ensuring the quality of 3D reconstruction the method proposed in the paper can be applied to shorten the computational time and improve computational efficiency.

Feasibility study on the verification of actual beam delivery in a treatment room using EPID transit dosimetry.

PubMed

Baek, Tae Seong; Chung, Eun Ji; Son, Jaeman; Yoon, Myonggeun

2014-12-04

The aim of this study is to evaluate the ability of transit dosimetry using commercial treatment planning system (TPS) and an electronic portal imaging device (EPID) with simple calibration method to verify the beam delivery based on detection of large errors in treatment room. Twenty four fields of intensity modulated radiotherapy (IMRT) plans were selected from four lung cancer patients and used in the irradiation of an anthropomorphic phantom. The proposed method was evaluated by comparing the calculated dose map from TPS and EPID measurement on the same plane using a gamma index method with a 3% dose and 3 mm distance-to-dose agreement tolerance limit. In a simulation using a homogeneous plastic water phantom, performed to verify the effectiveness of the proposed method, the average passing rate of the transit dose based on gamma index was high enough, averaging 94.2% when there was no error during beam delivery. The passing rate of the transit dose for 24 IMRT fields was lower with the anthropomorphic phantom, averaging 86.8% ± 3.8%, a reduction partially due to the inaccuracy of TPS calculations for inhomogeneity. Compared with the TPS, the absolute value of the transit dose at the beam center differed by -0.38% ± 2.1%. The simulation study indicated that the passing rate of the gamma index was significantly reduced, to less than 40%, when a wrong field was erroneously irradiated to patient in the treatment room. This feasibility study suggested that transit dosimetry based on the calculation with commercial TPS and EPID measurement with simple calibration can provide information about large errors for treatment beam delivery.

Numerical modeling on carbon fiber composite material in Gaussian beam laser based on ANSYS

NASA Astrophysics Data System (ADS)

Luo, Ji-jun; Hou, Su-xia; Xu, Jun; Yang, Wei-jun; Zhao, Yun-fang

2014-02-01

Based on the heat transfer theory and finite element method, the macroscopic ablation model of Gaussian beam laser irradiated surface is built and the value of temperature field and thermal ablation development is calculated and analyzed rationally by using finite element software of ANSYS. Calculation results show that the ablating form of the materials in different irritation is of diversity. The laser irradiated surface is a camber surface rather than a flat surface, which is on the lowest point and owns the highest power density. Research shows that the higher laser power density absorbed by material surface, the faster the irritation surface regressed.

A fast forward algorithm for real-time geosteering of azimuthal gamma-ray logging.

PubMed

Qin, Zhen; Pan, Heping; Wang, Zhonghao; Wang, Bintao; Huang, Ke; Liu, Shaohua; Li, Gang; Amara Konaté, Ahmed; Fang, Sinan

2017-05-01

Geosteering is an effective method to increase the reservoir drilling rate in horizontal wells. Based on the features of an azimuthal gamma-ray logging tool and strata spatial location, a fast forward calculation method of azimuthal gamma-ray logging is deduced by using the natural gamma ray distribution equation in formation. The response characteristics of azimuthal gamma-ray logging while drilling in the layered formation models with different thickness and position are simulated and summarized by using the method. The result indicates that the method calculates quickly, and when the tool nears a boundary, the method can be used to identify the boundary and determine the distance from the logging tool to the boundary in time. Additionally, the formation parameters of the algorithm in the field can be determined after a simple method is proposed based on the information of an offset well. Therefore, the forward method can be used for geosteering in the field. A field example validates that the forward method can be used to determine the distance from the azimuthal gamma-ray logging tool to the boundary for geosteering in real-time. Copyright © 2017 Elsevier Ltd. All rights reserved.

Turbulent Extreme Event Simulations for Lidar-Assisted Wind Turbine Control

NASA Astrophysics Data System (ADS)

Schlipf, David; Raach, Steffen

2016-09-01

This work presents a wind field generator which allows to shape wind fields in the time domain while maintaining the spectral properties. This is done by an iterative generation of wind fields and by minimizing the error between wind characteristics of the generated wind fields and desired values. The method leads towards realistic ultimate load calculations for lidar-assisted control. This is demonstrated by fitting a turbulent wind field to an Extreme Operating Gust. The wind field is then used to compare a baseline feedback controller alone against a combined feedback and feedforward controller using simulated lidar measurements. The comparison confirms that the lidar-assisted controller is still able to significantly reduce the ultimate loads on the tower base under this more realistic conditions.

[A focused sound field measurement system by LabVIEW].

PubMed

Jiang, Zhan; Bai, Jingfeng; Yu, Ying

2014-05-01

In this paper, according to the requirement of the focused sound field measurement, a focused sound field measurement system was established based on the LabVIEW virtual instrument platform. The system can automatically search the focus position of the sound field, and adjust the scanning path according to the size of the focal region. Three-dimensional sound field scanning time reduced from 888 hours in uniform step to 9.25 hours in variable step. The efficiency of the focused sound field measurement was improved. There is a certain deviation between measurement results and theoretical calculation results. Focal plane--6 dB width difference rate was 3.691%, the beam axis--6 dB length differences rate was 12.937%.

Measured electric field in the vicinity of a thunderstorm system at an altitude of 37 km

NASA Technical Reports Server (NTRS)

Benbrook, J. R.; Kern, J. W.; Sheldon, W. R.

1974-01-01

A balloon-borne experiment to measure the atmospheric electric field was flown from the National Scientific Balloon Facility at Palestine, Texas, on July 10, 1973. The electric field and atmospheric conductivity were measured during ascent and for a 4-hour float period at 37-km altitude. Termination of the flight occurred near a thunderstorm line in west Texas. The perturbing influence of the thunderstorms on the electric field was observed at least 100 km from the storm line. The measured electric field is in reasonable agreement with calculations based on simple models of cloud structure and atmospheric conductivity. Large pulses in the measured electric field are interpreted as being the result of intracloud lightning.

Mode calculations in unstable resonators with flowing saturable gain. 1:hermite-gaussian expansion.

PubMed

Siegman, A E; Sziklas, E A

1974-12-01

We present a procedure for calculating the three-dimensional mode pattern, the output beam characteristics, and the power output of an oscillating high-power laser taking into account a nonuniform, transversely flowing, saturable gain medium; index inhomogeneities inside the laser resonator; and arbitrary mirror distortion and misalignment. The laser is divided into a number of axial segments. The saturated gain-and-index variation. across each short segment is lumped into a complex gain profile across the midplane of that segment. The circulating optical wave within the resonator is propagated from midplane to midplane in free-space fashion and is multiplied by the lumped complex gain profile upon passing through each midplane. After each complete round trip of the optical wave inside the resonator, the saturated gain profiles are recalculated based upon the circulating fields in the cavity. The procedure when applied to typical unstable-resonator flowing-gain lasers shows convergence to a single distorted steady-state mode of oscillation. Typical near-field and far-field results are presented. Several empirical rules of thumb for finite truncated Hermite-Gaussian expansions, including an approximate sampling theorem, have been developed as part of the calculations.

Enhanced angular overlap model for nonmetallic f -electron systems

NASA Astrophysics Data System (ADS)

Gajek, Z.

2005-07-01

An efficient method of interpretation of the crystal field effect in nonmetallic f -electron systems, the enhanced angular overlap model (EAOM), is presented. The method is established on the ground of perturbation expansion of the effective Hamiltonian for localized electrons and first-principles calculations related to available experimental data. The series of actinide compounds AO2 , oxychalcogenides AOX , and dichalcogenides UX2 where X=S ,Se,Te and A=U ,Np serve as probes of the effectiveness of the proposed method. An idea is to enhance the usual angular overlap model with ab initio calculations of those contributions to the crystal field potential, which cannot be represented by the usual angular overlap model (AOM). The enhancement leads to an improved fitting and makes the approach intrinsically coherent. In addition, the ab initio calculations of the main, AOM-consistent part of the crystal field potential allows one to fix the material-specific relations for the EAOM parameters in the effective Hamiltonian. Consequently, the electronic structure interpretation based on EAOM can be extended to systems of the lowest point symmetries or/and deficient experimental data. Several examples illustrating the promising capabilities of EAOM are given.

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

Li, Y; Liu, B; Liang, B

Purpose: Current CyberKnife treatment planning system (TPS) provided two dose calculation algorithms: Ray-tracing and Monte Carlo. Ray-tracing algorithm is fast, but less accurate, and also can’t handle irregular fields since a multi-leaf collimator system was recently introduced to CyberKnife M6 system. Monte Carlo method has well-known accuracy, but the current version still takes a long time to finish dose calculations. The purpose of this paper is to develop a GPU-based fast C/S dose engine for CyberKnife system to achieve both accuracy and efficiency. Methods: The TERMA distribution from a poly-energetic source was calculated based on beam’s eye view coordinate system,more » which is GPU friendly and has linear complexity. The dose distribution was then computed by inversely collecting the energy depositions from all TERMA points along 192 collapsed-cone directions. EGSnrc user code was used to pre-calculate energy deposition kernels (EDKs) for a series of mono-energy photons The energy spectrum was reconstructed based on measured tissue maximum ratio (TMR) curve, the TERMA averaged cumulative kernels was then calculated. Beam hardening parameters and intensity profiles were optimized based on measurement data from CyberKnife system. Results: The difference between measured and calculated TMR are less than 1% for all collimators except in the build-up regions. The calculated profiles also showed good agreements with the measured doses within 1% except in the penumbra regions. The developed C/S dose engine was also used to evaluate four clinical CyberKnife treatment plans, the results showed a better dose calculation accuracy than Ray-tracing algorithm compared with Monte Carlo method for heterogeneous cases. For the dose calculation time, it takes about several seconds for one beam depends on collimator size and dose calculation grids. Conclusion: A GPU-based C/S dose engine has been developed for CyberKnife system, which was proven to be efficient and accurate for clinical purpose, and can be easily implemented in TPS.« less

Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach

PubMed Central

Calzolari, Arrigo; Nardelli, Marco Buongiorno

2013-01-01

Using first principles calculations based on density functional theory and a coupled finite-fields/finite-differences approach, we study the dielectric properties, phonon dispersions and Raman spectra of ZnO, a material whose internal polarization fields require special treatment to correctly reproduce the ground state electronic structure and the coupling with external fields. Our results are in excellent agreement with existing experimental measurements and provide an essential reference for the characterization of crystallinity, composition, piezo- and thermo-electricity of the plethora of ZnO-derived nanostructured materials used in optoelectronics and sensor devices. PMID:24141391

Turbulent compressible fluid: Renormalization group analysis, scaling regimes, and anomalous scaling of advected scalar fields

NASA Astrophysics Data System (ADS)

Antonov, N. V.; Gulitskiy, N. M.; Kostenko, M. M.; Lučivjanský, T.

2017-03-01

We study a model of fully developed turbulence of a compressible fluid, based on the stochastic Navier-Stokes equation, by means of the field-theoretic renormalization group. In this approach, scaling properties are related to the fixed points of the renormalization group equations. Previous analysis of this model near the real-world space dimension 3 identified a scaling regime [N. V. Antonov et al., Theor. Math. Phys. 110, 305 (1997), 10.1007/BF02630456]. The aim of the present paper is to explore the existence of additional regimes, which could not be found using the direct perturbative approach of the previous work, and to analyze the crossover between different regimes. It seems possible to determine them near the special value of space dimension 4 in the framework of double y and ɛ expansion, where y is the exponent associated with the random force and ɛ =4 -d is the deviation from the space dimension 4. Our calculations show that there exists an additional fixed point that governs scaling behavior. Turbulent advection of a passive scalar (density) field by this velocity ensemble is considered as well. We demonstrate that various correlation functions of the scalar field exhibit anomalous scaling behavior in the inertial-convective range. The corresponding anomalous exponents, identified as scaling dimensions of certain composite fields, can be systematically calculated as a series in y and ɛ . All calculations are performed in the leading one-loop approximation.

Nailfold capillaroscopy for day-to-day clinical use: construction of a simple scoring modality as a clinical prognostic index for digital trophic lesions.

PubMed

Smith, Vanessa; De Keyser, Filip; Pizzorni, Carmen; Van Praet, Jens T; Decuman, Saskia; Sulli, Alberto; Deschepper, Ellen; Cutolo, Maurizio

2011-01-01

Construction of a simple nailfold videocapillaroscopic (NVC) scoring modality as a prognostic index for digital trophic lesions for day-to-day clinical use. An association with a single simple (semi)-quantitatively scored NVC parameter, mean score of capillary loss, was explored in 71 consecutive patients with systemic sclerosis (SSc), and reliable reduction in the number of investigated fields (F32-F16-F8-F4). The cut-off value of the prognostic index (mean score of capillary loss calculated over a reduced number of fields) for present/future digital trophic lesions was selected by receiver operating curve (ROC) analysis. Reduction in the number of fields for mean score of capillary loss was reliable from F32 to F8 (intraclass correlation coefficient of F16/F32: 0.97; F8/F32: 0.90). Based on ROC analysis, a prognostic index (mean score of capillary loss as calculated over F8) with a cut-off value of 1.67 is proposed. This value has a sensitivity of 72.22/70.00, specificity of 70.59/69.77, positive likelihood ratio of 2.46/2.32 and a negative likelihood ratio of 0.39/0.43 for present/future digital trophic lesions. A simple prognostic index for digital trophic lesions for daily use in SSc clinics is proposed, limited to the mean score of capillary loss as calculated over eight fields (8 fingers, 1 field per finger).

VITMO - A Powerful Tool to Improve Discovery in the Magnetospheric and Ionosphere-Thermosphere Domains

NASA Astrophysics Data System (ADS)

Schaefer, R. K.; Morrison, D.; Potter, M.; Stephens, G.; Barnes, R. J.; Talaat, E. R.; Sarris, T.

2017-12-01

With the advent of the NASA Magnetospheric Multiscale Mission and the Van Allen Probes we have space missions that probe the Earth's magnetosphere and radiation belts. These missions fly at far distances from the Earth in contrast to the larger number of near-Earth satellites. Both of the satellites make in situ measurements. Energetic particles flow along magnetic field lines from these measurement locations down to the ionosphere/thermosphere region. Discovering other data that may be used with these satellites is a difficult and complicated process. To solve this problem, we have developed a series of light-weight web services that can provide a new data search capability for the Virtual Ionosphere Thermosphere Mesosphere Observatory (VITMO). The services consist of a database of spacecraft ephemerides and instrument fields of view; an overlap calculator to find times when the fields of view of different instruments intersect; and a magnetic field line tracing service that maps in situ and ground based measurements for a number of magnetic field models and geophysical conditions. These services run in real-time when the user queries for data and allow the non-specialist user to select data that they were previously unable to locate, opening up analysis opportunities beyond the instrument teams and specialists, making it easier for future students who come into the field. Each service on their own provides a useful new capability for virtual observatories; operating together they provide a powerful new search tool. The ephemerides service was built using the Navigation and Ancillary Information Facility (NAIF) SPICE toolkit (http://naif.jpl.nasa.gov/naif/index.html) allowing them to be extended to support any Earth orbiting satellite with the addition of the appropriate SPICE kernels. The overlap calculator uses techniques borrowed from computer graphics to identify overlapping measurements in space and time. The calculator will allow a user defined uncertainty to be selected to allow "near misses" to be found. The magnetic field tracing service will feature a database of pre-calculated field line tracings of ground stations but will also allow dynamic tracing of arbitrary coordinates.

Improving Discoverability Between the Magnetosphere and Ionosphere/Thermosphere Domains

NASA Astrophysics Data System (ADS)

Schaefer, R. K.; Morrison, D.; Potter, M.; Barnes, R. J.; Talaat, E. R.; Sarris, T.

2016-12-01

With the advent of the NASA Magnetospheric Multiscale Mission and the Van Allen Probes we have space missions that probe the Earth's magnetosphere and radiation belts. These missions fly at far distances from the Earth in contrast to the larger number of near-Earth satellites. Both of the satellites make in situ measurements. Energetic particles flow along magnetic field lines from these measurement locations down to the ionosphere/thermosphere region. Discovering other data that may be used with these satellites is a difficult and complicated process. To solve this problem we have developed a series of light-weight web services that can provide a new data search capability for the Virtual Ionosphere Thermosphere Mesosphere Observatory (VITMO). The services consist of a database of spacecraft ephemerides and instrument fields of view; an overlap calculator to find times when the fields of view of different instruments intersect; and a magnetic field line tracing service that maps in situ and ground based measurements for a number of magnetic field models and geophysical conditions. These services run in real-time when the user queries for data and allow the non-specialist user to select data that they were previously unable to locate, opening up analysis opportunities beyond the instrument teams and specialists. Each service on their own provides a useful new capability for virtual observatories; operating together they will provide a powerful new search tool. The ephemerides service is being built using the Navigation and Ancillary Information Facility (NAIF) SPICE toolkit (http://naif.jpl.nasa.gov) allowing them to be extended to support any Earth orbiting satellite with the addition of the appropriate SPICE kernels. The overlap calculator uses techniques borrowed from computer graphics to identify overlapping measurements in space and time. The calculator will allow a user defined uncertainty to be selected to allow "near misses" to be found. The magnetic field tracing service will feature a database of pre-calculated field line tracings of ground stations but will also allow dynamic tracing of arbitrary coordinates with a user selected choice of magnetic field models.

The molecular shape and the field similarities as criteria to interpret SAR studies for fragment-based design of platinum(IV) anticancer agents. Correlation of physicochemical properties with cytotoxicity.

PubMed

Lorenzo, Julia; Montaña, Ángel M

2016-09-01

Molecular shape similarity and field similarity have been used to interpret, in a qualitative way, the structure-activity relationships in a selected series of platinum(IV) complexes with anticancer activity. MM and QM calculations have been used to estimate the electron density, electrostatic potential maps, partial charges, dipolar moments and other parameters to correlate the stereo-electronic properties with the differential biological activity of complexes. Extended Electron Distribution (XED) field similarity has been also evaluated for the free 1,4-diamino carrier ligands, in a fragment-based drug design approach, comparing Connolly solvent excluded surface, hydrophobicity field surface, Van der Waals field surface, nucleophilicity field surface, electrophilicity field surface and the extended electron-distribution maxima field points. A consistency has been found when comparing the stereo-electronic properties of the studied series of platinum(IV) complexes and/or the free ligands evaluated and their in vitro anticancer activity. Copyright © 2016 Elsevier Inc. All rights reserved.

An objective algorithm for reconstructing the three-dimensional ocean temperature field based on Argo profiles and SST data

NASA Astrophysics Data System (ADS)

Zhou, Chaojie; Ding, Xiaohua; Zhang, Jie; Yang, Jungang; Ma, Qiang

2017-12-01

While global oceanic surface information with large-scale, real-time, high-resolution data is collected by satellite remote sensing instrumentation, three-dimensional (3D) observations are usually obtained from in situ measurements, but with minimal coverage and spatial resolution. To meet the needs of 3D ocean investigations, we have developed a new algorithm to reconstruct the 3D ocean temperature field based on the Array for Real-time Geostrophic Oceanography (Argo) profiles and sea surface temperature (SST) data. The Argo temperature profiles are first optimally fitted to generate a series of temperature functions of depth, with the vertical temperature structure represented continuously. By calculating the derivatives of the fitted functions, the calculation of the vertical temperature gradient of the Argo profiles at an arbitrary depth is accomplished. A gridded 3D temperature gradient field is then found by applying inverse distance weighting interpolation in the horizontal direction. Combined with the processed SST, the 3D temperature field reconstruction is realized below the surface using the gridded temperature gradient. Finally, to confirm the effectiveness of the algorithm, an experiment in the Pacific Ocean south of Japan is conducted, for which a 3D temperature field is generated. Compared with other similar gridded products, the reconstructed 3D temperature field derived by the proposed algorithm achieves satisfactory accuracy, with correlation coefficients of 0.99 obtained, including a higher spatial resolution (0.25° × 0.25°), resulting in the capture of smaller-scale characteristics. Finally, both the accuracy and the superiority of the algorithm are validated.

Determination of structure and properties of molecular crystals from first principles.

PubMed

Szalewicz, Krzysztof

2014-11-18

CONSPECTUS: Until recently, it had been impossible to predict structures of molecular crystals just from the knowledge of the chemical formula for the constituent molecule(s). A solution of this problem has been achieved using intermolecular force fields computed from first principles. These fields were developed by calculating interaction energies of molecular dimers and trimers using an ab initio method called symmetry-adapted perturbation theory (SAPT) based on density-functional theory (DFT) description of monomers [SAPT(DFT)]. For clusters containing up to a dozen or so atoms, interaction energies computed using SAPT(DFT) are comparable in accuracy to the results of the best wave function-based methods, whereas the former approach can be applied to systems an order of magnitude larger than the latter. In fact, for monomers with a couple dozen atoms, SAPT(DFT) is about equally time-consuming as the supermolecular DFT approach. To develop a force field, SAPT(DFT) calculations are performed for a large number of dimer and possibly also trimer configurations (grid points in intermolecular coordinates), and the interaction energies are then fitted by analytic functions. The resulting force fields can be used to determine crystal structures and properties by applying them in molecular packing, lattice energy minimization, and molecular dynamics calculations. In this way, some of the first successful determinations of crystal structures were achieved from first principles, with crystal densities and lattice parameters agreeing with experimental values to within about 1%. Crystal properties obtained using similar procedures but empirical force fields fitted to crystal data have typical errors of several percent due to low sensitivity of empirical fits to interactions beyond those of the nearest neighbors. The first-principles approach has additional advantages over the empirical approach for notional crystals and cocrystals since empirical force fields can only be extrapolated to such cases. As an alternative to applying SAPT(DFT) in crystal structure calculations, one can use supermolecular DFT interaction energies combined with scaled dispersion energies computed from simple atom-atom functions, that is, use the so-called DFT+D approach. Whereas the standard DFT methods fail for intermolecular interactions, DFT+D performs reasonably well since the dispersion correction is used not only to provide the missing dispersion contribution but also to fix other deficiencies of DFT. The latter cancellation of errors is unphysical and can be avoided by applying the so-called dispersionless density functional, dlDF. In this case, the dispersion energies are added without any scaling. The dlDF+D method is also one of the best performing DFT+D methods. The SAPT(DFT)-based approach has been applied so far only to crystals with rigid monomers. It can be extended to partly flexible monomers, that is, to monomers with only a few internal coordinates allowed to vary. However, the costs will increase relative to rigid monomer cases since the number of grid points increases exponentially with the number of dimensions. One way around this problem is to construct force fields with approximate couplings between inter- and intramonomer degrees of freedom. Another way is to calculate interaction energies (and possibly forces) "on the fly", i.e., in each step of lattice energy minimization procedure. Such an approach would be prohibitively expensive if it replaced analytic force fields at all stages of the crystal predictions procedure, but it can be used to optimize a few dozen candidate structures determined by other methods.

Obtaining source current density related to irregularly structured electromagnetic target field inside human body using hybrid inverse/FDTD method.

PubMed

Han, Jijun; Yang, Deqiang; Sun, Houjun; Xin, Sherman Xuegang

2017-01-01

Inverse method is inherently suitable for calculating the distribution of source current density related with an irregularly structured electromagnetic target field. However, the present form of inverse method cannot calculate complex field-tissue interactions. A novel hybrid inverse/finite-difference time domain (FDTD) method that can calculate the complex field-tissue interactions for the inverse design of source current density related with an irregularly structured electromagnetic target field is proposed. A Huygens' equivalent surface is established as a bridge to combine the inverse and FDTD method. Distribution of the radiofrequency (RF) magnetic field on the Huygens' equivalent surface is obtained using the FDTD method by considering the complex field-tissue interactions within the human body model. The obtained magnetic field distributed on the Huygens' equivalent surface is regarded as the next target. The current density on the designated source surface is derived using the inverse method. The homogeneity of target magnetic field and specific energy absorption rate are calculated to verify the proposed method.

Sampling enhancement for the quantum mechanical potential based molecular dynamics simulations: a general algorithm and its extension for free energy calculation on rugged energy surface.

PubMed

Li, Hongzhi; Yang, Wei

2007-03-21

An approach is developed in the replica exchange framework to enhance conformational sampling for the quantum mechanical (QM) potential based molecular dynamics simulations. Importantly, with our enhanced sampling treatment, a decent convergence for electronic structure self-consistent-field calculation is robustly guaranteed, which is made possible in our replica exchange design by avoiding direct structure exchanges between the QM-related replicas and the activated (scaled by low scaling parameters or treated with high "effective temperatures") molecular mechanical (MM) replicas. Although the present approach represents one of the early efforts in the enhanced sampling developments specifically for quantum mechanical potentials, the QM-based simulations treated with the present technique can possess the similar sampling efficiency to the MM based simulations treated with the Hamiltonian replica exchange method (HREM). In the present paper, by combining this sampling method with one of our recent developments (the dual-topology alchemical HREM approach), we also introduce a method for the sampling enhanced QM-based free energy calculations.

Estimation of frequency based flood peak for an ungauged watershed using field calibration : technical summary.

DOT National Transportation Integrated Search

1997-06-01

This report presents: (1) calculation of flood frequency for the Ward Creek watershed using eight flood prediction models, (2) establishment of the rating curve (stage-discharge relation) for the Ward Creek watershed, (3) evaluation of these flood pr...

Remote detection of carbon monoxide by FTIR for simulating field detection in industrial process

NASA Astrophysics Data System (ADS)

Gao, Qiankun; Liu, Wenqing; Zhang, Yujun; Gao, Mingguang; Xu, Liang; Li, Xiangxian; Jin, Ling

2016-10-01

In order to monitor carbon monoxide in industrial production, we developed a passive gas radiation measurement system based on Fourier transform infrared spectroscopy and carried out infrared radiation measurement experiment of carbon monoxide detection in simulated industrial production environment by this system. The principle, condition, device and data processing method of the experiment are introduced in this paper. In order to solve the problem of light path jitter in the actual industrial field, we simulated the noise in the industrial environment. We combine the advantages of MATHEMATICA software in the aspects of graph processing and symbolic computation to data processing to improve the signal noise ratio and noise suppression. Based on the HITRAN database, the nonlinear least square fitting method was used to calculate the concentration of the CO spectra before and after the data processing. By comparing the calculated concentration, the data processed by MATHEMATICA is reliable and necessary in the industrial production environment.

Penetration Barrier of Water through Graphynes' Pores: First-Principles Predictions and Force Field Optimization.

PubMed

Bartolomei, Massimiliano; Carmona-Novillo, Estela; Hernández, Marta I; Campos-Martínez, José; Pirani, Fernando; Giorgi, Giacomo; Yamashita, Koichi

2014-02-20

Graphynes are novel two-dimensional carbon-based materials that have been proposed as molecular filters, especially for water purification technologies. We carry out first-principles electronic structure calculations at the MP2C level of theory to assess the interaction between water and graphyne, graphdiyne, and graphtriyne pores. The computed penetration barriers suggest that water transport is unfeasible through graphyne while being unimpeded for graphtriyne. For graphdiyne, with a pore size almost matching that of water, a low barrier is found that in turn disappears if an active hydrogen bond with an additional water molecule on the opposite side of the opening is considered. Thus, in contrast with previous determinations, our results do not exclude graphdiyne as a promising membrane for water filtration. In fact, present calculations lead to water permeation probabilities that are 2 orders of magnitude larger than estimations based on common force fields. A new pair potential for the water-carbon noncovalent component of the interaction is proposed for molecular dynamics simulations involving graphdiyne and water.

Interplay of Zero-Field Splitting and Excited State Geometry Relaxation in fac-Ir(ppy)3.

PubMed

Gonzalez-Vazquez, José P; Burn, Paul L; Powell, Benjamin J

2015-11-02

The lowest energy triplet state, T1, of organometallic complexes based on iridium(III) is of fundamental interest, as the behavior of molecules in this state determines the suitability of the complex for use in many applications, e.g., organic light-emitting diodes. Previous characterization of T1 in fac-Ir(ppy)3 suggests that the trigonal symmetry of the complex is weakly broken in the excited state. Here we report relativistic time dependent density functional calculations of the zero-field splitting (ZFS) of fac-Ir(ppy)3 in the ground state (S0) and lowest energy triplet (T1) geometries and at intermediate geometries. We show that the energy scale of the geometry relaxation in the T1 state is large compared to the ZFS. Thus, the natural analysis of the ZFS and the radiative decay rates, based on the assumption that the structural distortion is a small perturbation, fails dramatically. In contrast, our calculations of these quantities are in good agreement with experiment.

Subband Structure and Effective Mass in the Inversion Layer of a Strain Si-Based Alloy P-Type MOSFET.

PubMed

Chen, Kuan-Ting; Fan, Jun Wei; Chang, Shu-Tong; Lin, Chung-Yi

2015-03-01

In this paper, the subband structure and effective mass of an Si-based alloy inversion layer in a PMOSFET are studied theoretically. The strain condition considered in our calculations is the intrinsic strain resulting from growth of the silicon-carbon alloy on a (001) Si substrate and mechanical uniaxial stress. The quantum confinement effect resulting from the vertically effective electric field was incorporated into the k · p calculation. The distinct effective mass, such as the quantization effective mass and the density-of-states (DOS) effective mass, as well as the subband structure of the silicon-carbon alloy inversion layer for a PMOSFET under substrate strain and various effective electric field strengths, were all investigated. Ore results show that subband structure of relaxed silicon-carbon alloys with low carbon content are almost the same as silicon. We find that an external stress applied parallel to the channel direction can efficiently reduce the effective mass along the channel direction, thus producing hole mobility enhancement.

Calculation of Protein Heat Capacity from Replica-Exchange Molecular Dynamics Simulations with Different Implicit Solvent Models

DTIC Science & Technology

2008-10-30

rigorous Poisson-based methods generally apply a Lee-Richards mo- lecular surface.9 This surface is considered the de facto description for continuum...definition and calculation of the Born radii. To evaluate the Born radii, two approximations are invoked. The first is the Coulomb field approximation (CFA...energy term, and depending on the particular GB formulation, higher-order non- Coulomb correction terms may be added to the Born radii to account for the

Spin relaxation in ultracold collisions of molecular radicals with alkali-metal atoms

NASA Astrophysics Data System (ADS)

Tscherbul, Timur; Klos, Jacek; Zukowski, Piotr

2016-05-01

We present accurate quantum scattering calculations of spin relaxation in ultracold collisions of alkali-metal atoms and polar 2 Σ molecules CaH, SrF, and SrOH. The calculations employ state-of-the-art ab initio interaction potentials and a rigorous quantum theory of atom-molecule collisions in a magnetic field based on the total angular momentum representation. We will further discuss the relevance of the results to atom-molecule sympathetic cooling experiments in a magnetic trap.

Inflammable Gas Mixture Detection with a Single Catalytic Sensor Based on the Electric Field Effect

PubMed Central

Tong, Ziyuan; Tong, Min-Ming; Meng, Wen; Li, Meng

2014-01-01

This paper introduces a new way to analyze mixtures of inflammable gases with a single catalytic sensor. The analysis technology was based on a new finding that an electric field on the catalytic sensor can change the output sensitivity of the sensor. The analysis of mixed inflammable gases results from processing the output signals obtained by adjusting the electric field parameter of the catalytic sensor. For the signal process, we designed a group of equations based on the heat balance of catalytic sensor expressing the relationship between the output signals and the concentration of gases. With these equations and the outputs of different electric fields, the gas concentration in a mixture could be calculated. In experiments, a mixture of methane, butane and ethane was analyzed by this new method, and the results showed that the concentration of each gas in the mixture could be detected with a single catalytic sensor, and the maximum relative error was less than 5%. PMID:24717635

A universal formula for the field enhancement factor

NASA Astrophysics Data System (ADS)

Biswas, Debabrata

2018-04-01

The field enhancement factor (FEF) is an important quantity in field emission calculations since the tunneling electron current depends very sensitively on its magnitude. The exact dependence of FEF on the emitter height h, the radius of curvature at the apex Ra, as well as the shape of the emitter base are still largely unknown. In this work, a universal formula for the field enhancement factor is derived for a single emitter. It depends on the ratio h/Ra and has the form γ a = ( 2 h / R a ) / [ α 1 ln ( 4 h / R a ) - α 2 ] , where α1 and α2 depend on the charge distribution on the emitter. Numerical results show that a simpler form γ a = ( 2 h / R a ) / [ ln ( 4 h / R a ) - α ] is equally valid with α depending on the emitter-base. Thus, for the hyperboloid, conical, and ellipsoid emitters, the value of α is 0, 0.88, and 2, while for the cylindrical base, α ≃ 2.6.

A Study on Vehicle Emission Factor Correction Based on Fuel Consumption Measurement

NASA Astrophysics Data System (ADS)

Wang, Xiaoning; Li, Meng; Peng, Bo

2018-01-01

The objective of this study is to address the problem of obvious differences between the calculated and measured emissions of pollutants from motor vehicle by using the existing "Environmental Impact Assessment Specification of Highway Construction Projects". First, a field study collects the vehicle composition ratio, speed, slope, fuel consumption and other essential data. Considering practical applications, the emission factors corresponding to 40km/h and 110km/h and 120km/h velocity are introduced by data fitting. Then, the emission factors of motor vehicle are revised based on the measured fuel consumption, and the pollutant emission modified formula was calculated and compared with the standard recommendation formula. The results show the error between calculated and measured values are within 5%, which can better reflect the actual discharge of the motor vehicle.

Simple estimation of induced electric fields in nervous system tissues for human exposure to non-uniform electric fields at power frequency

NASA Astrophysics Data System (ADS)

Tarao, Hiroo; Miyamoto, Hironobu; Korpinen, Leena; Hayashi, Noriyuki; Isaka, Katsuo

2016-06-01

Most results regarding induced current in the human body related to electric field dosimetry have been calculated under uniform field conditions. We have found in previous work that a contact current is a more suitable way to evaluate induced electric fields, even in the case of exposure to non-uniform fields. If the relationship between induced currents and external non-uniform fields can be understood, induced electric fields in nervous system tissues may be able to be estimated from measurements of ambient non-uniform fields. In the present paper, we numerically calculated the induced electric fields and currents in a human model by considering non-uniform fields based on distortion by a cubic conductor under an unperturbed electric field of 1 kV m-1 at 60 Hz. We investigated the relationship between a non-uniform external electric field with no human present and the induced current through the neck, and the relationship between the current through the neck and the induced electric fields in nervous system tissues such as the brain, heart, and spinal cord. The results showed that the current through the neck can be formulated by means of an external electric field at the central position of the human head, and the distance between the conductor and the human model. As expected, there is a strong correlation between the current through the neck and the induced electric fields in the nervous system tissues. The combination of these relationships indicates that induced electric fields in these tissues can be estimated solely by measurements of the external field at a point and the distance from the conductor.

TH-CD-BRA-03: Direct Measurement of Magnetic Field Correction Factors, KQB, for Application in Future Codes of Practice for Reference Dosimetry

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

Wolthaus, J; Asselen, B van; Woodings, S

2016-06-15

Purpose: With an MR-linac, radiation is delivered in the presence of a magnetic field. Modifications in the codes of practice (CoPs) for reference dosimetry are required to incorporate the effect of the magnetic field. Methods: In most CoPs the absorbed dose is determined using the well-known kQ formalism as the product of the calibration coefficient, the corrected electrometer reading and kQ, to account for the difference in beam quality. To keep a similar formalism a single correction factor is introduced which replaces kQ, and which corrects for beam quality and B-field, kQ,B. In this study we propose a method tomore » determine kQ,B under reference conditions in the MRLinac without using a primary standard, as the product of:- the ratio between detector readings without and with B-field (kB),- the ratio between doses in the point of measurement with and without B-field (rho),- kQ in the absence of the B-field in the MRLinac beam (kQmrl0,Q0),The ratio of the readings, which covers the change in detector reading due to the different electron trajectories in the detector, was measured with a waterproof ionization chamber (IBA-FC65g) in a water phantom in the MRLinac without and with B-field. The change in dose-to-water in the point of measurement due to the B-field was determined with a Monte Carlo based TPS. Results: For the presented approach, the measured ratio of readings is 0.956, the calculated ratio of doses in the point of measurement is 0.995. Based on TPR20,10 measurements kQ was calculated as 0.989 using NCS-18. This yields a value of 0.9408 for kQ,B. Conclusion: The presented approach to determine kQ,B agrees with a method based on primary standards within 0.4% with an uncertainty of 1% (1 std.uncert). It differs from a similar approach using a PMMA-phantom and an NE2571 chamber with 1.3%.« less

Physical and Mathematical Questions on Signal Processing in Multibase Phase Direction Finders

NASA Astrophysics Data System (ADS)

Denisov, V. P.; Dubinin, D. V.; Meshcheryakov, A. A.

2018-02-01

Questions on improving the accuracy of multiple-base phase direction finders by rejecting anomalously large errors in the process of resolving the measurement ambiguities are considered. A physical basis is derived and calculated relationships characterizing the efficiency of the proposed solutions are obtained. Results of a computer simulation of a three-base direction finder are analyzed, along with field measurements of a three-base direction finder along near-ground paths.

Laboratory-based geoelectric monitoring of water infiltration in consolidated ground

NASA Astrophysics Data System (ADS)

Yang, Lining; Sun, Qiang; Yang, Haiping

2018-04-01

Infiltration usually plays a significant role in construction failures and transfer of contaminants. Therefore, it is very important to monitor underground water migration. In this study, a soil infiltration experiment was carried out using an indoor model test. The water infiltration characteristics were recorded and analyzed based on the response of the geoelectric field, including the primary field potential, self-potential, excitation current and apparent resistivity. The phreatic water surface and the infiltration velocity were determined. The inversion results were compared with direct observations. The results showed that the changes in the geoelectric field parameters explain the principles of groundwater flow. The infiltration velocity and the phreatic surface can be determined based on the primary field potential response and the excitation current. When the phreatic surface reached the location of the electrodes, the primary field potential and self-potential decreased rapidly whereas the excitation current increased rapidly. The height of the phreatic surface and the infiltration time exhibited a linear relationship for both the observation data and the calculations of the excitation current. The apparent resistivity described the infiltration status in the soil and tracked the phreatic surface accurately.

Calculating potential fields using microchannel spatial light modulators

NASA Technical Reports Server (NTRS)

Reid, Max B.

1993-01-01

We describe and present experimental results of the optical calculation of potential field maps suitable for mobile robot navigation. The optical computation employs two write modes of a microchannel spatial light modulator (MSLM). In one mode, written patterns expand spatially, and this characteristic is used to create an extended two dimensional function representing the influence of the goal in a robot's workspace. Distinct obstacle patterns are written in a second, non-expanding, mode. A model of the mechanisms determining MSLM write mode characteristics is developed and used to derive the optical calculation time for full potential field maps. Field calculations at a few hertz are possible with current technology, and calculation time vs. map size scales favorably in comparison to digital electronic computation.

Half-Lives of Proton Emitters With a Deformed Density-Dependent Model

NASA Astrophysics Data System (ADS)

Qian, Yi-Bin; Ren, Zhong-Zhou; Ni, Dong-Dong; Sheng, Zong-Qiang

2010-11-01

Half-lives of proton radioactivity are investigated with a deformed density-dependent model. The single folding potential which is dependent on deformation and orientation is employed to calculate the proton decay width through the deformed potential barrier. In addition, the spectroscopic factor is taken into account in the calculation, which is obtained in the relativistic mean field theory with NL3. The calculated results of semi-spherical nuclei are found to be in good agreement with the experimental data, and the results of well-deformed nuclei are also satisfactory. Moreover, a formula for the spherical proton emission half-life based on the Gamow quantum tunneling theory is presented.

Reciprocity relationships in vector acoustics and their application to vector field calculations.

PubMed

Deal, Thomas J; Smith, Kevin B

2017-08-01

The reciprocity equation commonly stated in underwater acoustics relates pressure fields and monopole sources. It is often used to predict the pressure measured by a hydrophone for multiple source locations by placing a source at the hydrophone location and calculating the field everywhere for that source. A similar equation that governs the orthogonal components of the particle velocity field is needed to enable this computational method to be used for acoustic vector sensors. This paper derives a general reciprocity equation that accounts for both monopole and dipole sources. This vector-scalar reciprocity equation can be used to calculate individual components of the received vector field by altering the source type used in the propagation calculation. This enables a propagation model to calculate the received vector field components for an arbitrary number of source locations with a single model run for each vector field component instead of requiring one model run for each source location. Application of the vector-scalar reciprocity principle is demonstrated with analytic solutions for a range-independent environment and with numerical solutions for a range-dependent environment using a parabolic equation model.

Comparisons of measured and calculated potential magnetic fields. [in solar corona

NASA Technical Reports Server (NTRS)

Hagyard, M. J.; Teuber, D.

1978-01-01

Photospheric line-of-sight and transverse-magnetic-field data obtained, with a vector magnetograph system for an isolated sunspot are described. A study of the linear polarization patterns and of the calculated transverse field lines indicates that the magnetic field of the region is very nearly potential. The H-alpha fibril structures of this region as seen in high-resolution photographs corroborate this conclusion. Consequently, a potential-field calculation is described using the measured line-of-sight fields together with assumed Neumann boundary conditions; both are necessary and sufficient for a unique solution. The computed transverse fields are then compared with the measured transverse fields to verify the potential-field model and assumed boundary values. The implications of these comparisons for the validity of magnetic-field extrapolations using potential theory are discussed.

Qualitative investigation into students' use of divergence and curl in electromagnetism

NASA Astrophysics Data System (ADS)

Bollen, Laurens; van Kampen, Paul; Baily, Charles; De Cock, Mieke

2016-12-01

Many students struggle with the use of mathematics in physics courses. Although typically well trained in rote mathematical calculation, they often lack the ability to apply their acquired skills to physical contexts. Such student difficulties are particularly apparent in undergraduate electrodynamics, which relies heavily on the use of vector calculus. To gain insight into student reasoning when solving problems involving divergence and curl, we conducted eight semistructured individual student interviews. During these interviews, students discussed the divergence and curl of electromagnetic fields using graphical representations, mathematical calculations, and the differential form of Maxwell's equations. We observed that while many students attempt to clarify the problem by making a sketch of the electromagnetic field, they struggle to interpret graphical representations of vector fields in terms of divergence and curl. In addition, some students confuse the characteristics of field line diagrams and field vector plots. By interpreting our results within the conceptual blending framework, we show how a lack of conceptual understanding of the vector operators and difficulties with graphical representations can account for an improper understanding of Maxwell's equations in differential form. Consequently, specific learning materials based on a multiple representation approach are required to clarify Maxwell's equations.

Is cepstrum averaging applicable to circularly polarized electric-field data?

NASA Astrophysics Data System (ADS)

Tunnell, T.

1990-04-01

In FY 1988 a cepstrum averaging technique was developed to eliminate the ground reflections from charged particle beam (CPB) electromagnetic pulse (EMP) data. The work was done for the Los Alamos National Laboratory Project DEWPOINT at SST-7. The technique averages the cepstra of horizontally and vertically polarized electric field data (i.e., linearly polarized electric field data). This cepstrum averaging technique was programmed into the FORTRAN codes CEP and CEPSIM. Steve Knox, the principal investigator for Project DEWPOINT, asked the authors to determine if the cepstrum averaging technique could be applied to circularly polarized electric field data. The answer is, Yes, but some modifications may be necessary. There are two aspects to this answer that we need to address, namely, the Yes and the modifications. First, regarding the Yes, the technique is applicable to elliptically polarized electric field data in general: circular polarization is a special case of elliptical polarization. Secondly, regarding the modifications, greater care may be required in computing the phase in the calculation of the complex logarithm. The calculation of the complex logarithm is the most critical step in cepstrum-based analysis. This memorandum documents these findings.

Determination of efficiencies, loss mechanisms, and performance degradation factors in chopper controlled dc vehical motors. Section 2: The time dependent finite element modeling of the electromagnetic field in electrical machines: Methods and applications. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Hamilton, H. B.; Strangas, E.

1980-01-01

The time dependent solution of the magnetic field is introduced as a method for accounting for the variation, in time, of the machine parameters in predicting and analyzing the performance of the electrical machines. The method of time dependent finite element was used in combination with an also time dependent construction of a grid for the air gap region. The Maxwell stress tensor was used to calculate the airgap torque from the magnetic vector potential distribution. Incremental inductances were defined and calculated as functions of time, depending on eddy currents and saturation. The currents in all the machine circuits were calculated in the time domain based on these inductances, which were continuously updated. The method was applied to a chopper controlled DC series motor used for electric vehicle drive, and to a salient pole sychronous motor with damper bars. Simulation results were compared to experimentally obtained ones.

A study of methods to estimate debris flow velocity

USGS Publications Warehouse

Prochaska, A.B.; Santi, P.M.; Higgins, J.D.; Cannon, S.H.

2008-01-01

Debris flow velocities are commonly back-calculated from superelevation events which require subjective estimates of radii of curvature of bends in the debris flow channel or predicted using flow equations that require the selection of appropriate rheological models and material property inputs. This research investigated difficulties associated with the use of these conventional velocity estimation methods. Radii of curvature estimates were found to vary with the extent of the channel investigated and with the scale of the media used, and back-calculated velocities varied among different investigated locations along a channel. Distinct populations of Bingham properties were found to exist between those measured by laboratory tests and those back-calculated from field data; thus, laboratory-obtained values would not be representative of field-scale debris flow behavior. To avoid these difficulties with conventional methods, a new preliminary velocity estimation method is presented that statistically relates flow velocity to the channel slope and the flow depth. This method presents ranges of reasonable velocity predictions based on 30 previously measured velocities. ?? 2008 Springer-Verlag.

The Nonlinear Coupling of Electromagnetic Ion Cyclotron and Lower Hybrid Waves in the Ring Current Region: The Magnetic Storm May 1-7 1998

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Krivorutsky, E.; Gamayunov, K.; Avanov, L.

2003-01-01

The excitation of lower hybrid waves (LHWs) is a widely discussed mechanism of interaction between plasma species in space, and is one of the unresolved questions of magnetospheric multi-ion plasmas. In this paper we present the morphology, dynamics, and level of LHW activity generated by electromagnetic ion cyclotron (EMIC) waves during the May 2-7, 1998 storm period on the global scale. The LHWs were calculated based on our newly developed self-consistent model that couples the system of two kinetic equations: one equation describes the ring current (RC) ion dynamic, and another equation describes the evolution of EMIC waves. It is found that the LHWs are excited by helium ions due to their mass dependent drift in the electric field of EMIC waves. The level of LHW activity is calculated assuming that the induced scattering process is the main saturation mechanism for these waves. The calculated LHWs electric fields are consistent with the observational data.

The Nonlinear Coupling of Electromagnetic Ion Cyclotron and Lower Hybrid Waves in the Ring Current Region

NASA Technical Reports Server (NTRS)

Khazanov, G. V.

2004-01-01

The excitation of lower hybrid waves (LHWs) is a widely discussed mechanism of interaction between plasma species in space, and is one of the unresolved questions of magnetospheric multi-ion plasmas. In this paper we present the morphology, dynamics, and level of LHW activity generated by electromagnetic ion cyclotron (EMIC) waves during the May 2-7, 1998 storm period on the global scale. The LHWs were calculated based on a newly developed self-consistent model (Khazanov et. al., 2002, 2003) that couples the system of two kinetic equations: one equation describes the ring current (RC) ion dynamic, and another equation describes the evolution of EMIC waves. It is found that the LHWs are excited by helium ions due to their mass dependent drift in the electric field of EMIC waves. The level of LHW activity is calculated assuming that the induced scattering process is the main saturation mechanism for these waves. The calculated LHWs electric fields are consistent with the observational data.

Model for intensity calculation in electron guns

NASA Astrophysics Data System (ADS)

Doyen, O.; De Conto, J. M.; Garnier, J. P.; Lefort, M.; Richard, N.

2007-04-01

The calculation of the current in an electron gun structure is one of the main investigations involved in the electron gun physics understanding. In particular, various simulation codes exist but often present some important discrepancies with experiments. Moreover, those differences cannot be reduced because of the lack of physical information in these codes. We present a simple physical three-dimensional model, valid for all kinds of gun geometries. This model presents a better precision than all the other simulation codes and models encountered and allows the real understanding of the electron gun physics. It is based only on the calculation of the Laplace electric field at the cathode, the use of the classical Child-Langmuir's current density, and a geometrical correction to this law. Finally, the intensity versus voltage characteristic curve can be precisely described with only a few physical parameters. Indeed, we have showed that only the shape of the electric field at the cathode without beam, and a distance of an equivalent infinite planar diode gap, govern mainly the electron gun current generation.

Supramolecular polymerization of benzene-1,3,5-tricarboxamide: a molecular dynamics simulation study.

PubMed

Bejagam, Karteek K; Fiorin, Giacomo; Klein, Michael L; Balasubramanian, Sundaram

2014-05-15

Supramolecular polymerization in the family of benzene-1,3,5-tricarboxamide (BTA) has been investigated using atomistic molecular dynamics (MD) simulations. Gas phase calculations using a nonpolarizable force field reproduce the cooperativity in binding energy and intermolecular structure seen in quantum chemical calculations. Both quantum chemical and force field based calculations suggest that the ground state structure of the BTA dimer contains two donor hydrogen bonds and one acceptor hydrogen bond rather than the conjectured three-donor and zero-acceptor hydrogen-bonded state. MD simulations of BTA molecules in a realistic solvent, n-nonane, demonstrate the self-assembly process. The free energy (FE) of dimerization and of solvation has been determined. The solvated dimer of BTA with hexyl tails is more stable than two monomers by about 13 kcal/mol. Furthermore, the FE of association of a BTA molecule to an oligomer exhibits a dependence on the oligomer size, which is a robust signature of cooperative self-assembly.

Gas dynamics and mixture formation in swirled flows with precession of air flow

NASA Astrophysics Data System (ADS)

Tretyakov, V. V.; Sviridenkov, A. A.

2017-10-01

The effect of precessing air flow on the processes of mixture formation in the wake of the front winding devices of the combustion chambers is considered. Visual observations have shown that at different times the shape of the atomized jet is highly variable and has signs of precessing motion. The experimental data on the distribution of the velocity and concentration fields of the droplet fuel in the working volume of the flame tube of a typical combustion chamber are obtained. The method of calculating flows consisted in integrating the complete system of Reynolds equations written in Euler variables and closed with the two-parameter model of turbulence k-ε. Calculation of the concentration fields of droplet and vapor fuel is based on the use of models for disintegration into droplets of fuel jets, fragmentation of droplets and analysis of motion and evaporation of individual droplets in the air flow. Comparison of the calculation results with experimental data showed their good agreement.

Evaluating the Performance of the ff99SB Force Field Based on NMR Scalar Coupling Data

PubMed Central

Wickstrom, Lauren; Okur, Asim; Simmerling, Carlos

2009-01-01

Abstract Force-field validation is essential for the identification of weaknesses in current models and the development of more accurate models of biomolecules. NMR coupling and relaxation methods have been used to effectively diagnose the strengths and weaknesses of many existing force fields. Studies using the ff99SB force field have shown excellent agreement between experimental and calculated order parameters and residual dipolar calculations. However, recent studies have suggested that ff99SB demonstrates poor agreement with J-coupling constants for short polyalanines. We performed extensive replica-exchange molecular-dynamics simulations on Ala3 and Ala5 in TIP3P and TIP4P-Ew solvent models. Our results suggest that the performance of ff99SB is among the best of currently available models. In addition, scalar coupling constants derived from simulations in the TIP4P-Ew model show a slight improvement over those obtained using the TIP3P model. Despite the overall excellent agreement, the data suggest areas for possible improvement. PMID:19651043

A time correlation function theory describing static field enhanced third order optical effects at interfaces.

PubMed

Neipert, Christine; Space, Brian

2006-12-14

Sum vibrational frequency spectroscopy, a second order optical process, is interface specific in the dipole approximation. At charged interfaces, there exists a static field, and as a direct consequence, the experimentally detected signal is a combination of enhanced second and static field induced third order contributions. There is significant evidence in the literature of the importance/relative magnitude of this third order contribution, but no previous molecularly detailed approach existed to separately calculate the second and third order contributions. Thus, for the first time, a molecularly detailed time correlation function theory is derived here that allows for the second and third order contributions to sum frequency vibrational spectra to be individually determined. Further, a practical, molecular dynamics based, implementation procedure for the derived correlation functions that describe the third order phenomenon is also presented. This approach includes a novel generalization of point atomic polarizability models to calculate the hyperpolarizability of a molecular system. The full system hyperpolarizability appears in the time correlation functions responsible for third order contributions in the presence of a static field.

Precision bounds for gradient magnetometry with atomic ensembles

NASA Astrophysics Data System (ADS)

Apellaniz, Iagoba; Urizar-Lanz, Iñigo; Zimborás, Zoltán; Hyllus, Philipp; Tóth, Géza

2018-05-01

We study gradient magnetometry with an ensemble of atoms with arbitrary spin. We calculate precision bounds for estimating the gradient of the magnetic field based on the quantum Fisher information. For quantum states that are invariant under homogeneous magnetic fields, we need to measure a single observable to estimate the gradient. On the other hand, for states that are sensitive to homogeneous fields, a simultaneous measurement is needed, as the homogeneous field must also be estimated. We prove that for the cases studied in this paper, such a measurement is feasible. We present a method to calculate precision bounds for gradient estimation with a chain of atoms or with two spatially separated atomic ensembles. We also consider a single atomic ensemble with an arbitrary density profile, where the atoms cannot be addressed individually, and which is a very relevant case for experiments. Our model can take into account even correlations between particle positions. While in most of the discussion we consider an ensemble of localized particles that are classical with respect to their spatial degree of freedom, we also discuss the case of gradient metrology with a single Bose-Einstein condensate.

A Combined Molecular Dynamics and Experimental Study of Doped Polypyrrole.

PubMed

Fonner, John M; Schmidt, Christine E; Ren, Pengyu

2010-10-01

Polypyrrole (PPy) is a biocompatible, electrically conductive polymer that has great potential for battery, sensor, and neural implant applications. Its amorphous structure and insolubility, however, limit the experimental techniques available to study its structure and properties at the atomic level. Previous theoretical studies of PPy in bulk are also scarce. Using ab initio calculations, we have constructed a molecular mechanics force field of chloride-doped PPy (PPyCl) and undoped PPy. This model has been designed to integrate into the OPLS force field, and parameters are available for the Gromacs and TINKER software packages. Molecular dynamics (MD) simulations of bulk PPy and PPyCl have been performed using this force field, and the effects of chain packing and electrostatic scaling on the bulk polymer density have been investigated. The density of flotation of PPyCl films has been measured experimentally. Amorphous X-ray diffraction of PPyCl was obtained and correlated with atomic structures sampled from MD simulations. The force field reported here is foundational for bridging the gap between experimental measurements and theoretical calculations for PPy based materials.

Analysis of electrical tomography sensitive field based on multi-terminal network and electric field

NASA Astrophysics Data System (ADS)

He, Yongbo; Su, Xingguo; Xu, Meng; Wang, Huaxiang

2010-08-01

Electrical tomography (ET) aims at the study of the conductivity/permittivity distribution of the interested field non-intrusively via the boundary voltage/current. The sensor is usually regarded as an electric field, and finite element method (FEM) is commonly used to calculate the sensitivity matrix and to optimize the sensor architecture. However, only the lumped circuit parameters can be measured by the data acquisition electronics, it's very meaningful to treat the sensor as a multi terminal network. Two types of multi terminal network with common node and common loop topologies are introduced. Getting more independent measurements and making more uniform current distribution are the two main ways to minimize the inherent ill-posed effect. By exploring the relationships of network matrixes, a general formula is proposed for the first time to calculate the number of the independent measurements. Additionally, the sensitivity distribution is analyzed with FEM. As a result, quasi opposite mode, an optimal single source excitation mode, that has the advantages of more uniform sensitivity distribution and more independent measurements, is proposed.

Magnetostructural Properties of Colossal Magnetoresistance Manganites Under External Magnetic Fields and Uniaxial Pressure

NASA Astrophysics Data System (ADS)

Kaplan, Michael; Zimmerman, George

2002-03-01

In the colossal magnetoresistance manganites the transport and magnetostructural properties are tightly connected [1,2]. Many magnetic field induced structural phase transitions and anomalous magnetoacoustical properties continue to be discovered in various manganite derivatives. Nevertheless the mechanism of structural transitions and microscopic theory of corresponding anomalous properties are still to be completely understood. Here we present a microscopic model of magnetic field and uniaxial pressure induced structural phase transitions in lightly doped manganites. The model is based on the cooperative Jahn-Teller effect which takes into account the Mn3+-ground doublet and excited triplet electronic states. Numerous calculations for different orientation magnetic field suggest the explanations of the origin of the structural transitions and of the measured magnetostriction data. The calculations for the two-sublattice antiferrodistortive crystals under uniaxial pressure support the idea of metaelasticity - a property typical for Jahn-Teller antiferroelastics. 1.Y. Tokura, ed. Colossal Magnetoresistance Oxides. Gordon & Breach, London, 2000. 2.M. Kaplan, G. Zimmerman, eds. Vibronic Interactions: Jahn-Teller Effect in Crystal and Molecules. NATO Science Series, Dordrecht/Boston/London, 2001

Optimizing electrostatic field calculations with the Adaptive Poisson-Boltzmann Solver to predict electric fields at protein-protein interfaces II: explicit near-probe and hydrogen-bonding water molecules.

PubMed

Ritchie, Andrew W; Webb, Lauren J

2014-07-17

We have examined the effects of including explicit, near-probe solvent molecules in a continuum electrostatics strategy using the linear Poisson-Boltzmann equation with the Adaptive Poisson-Boltzmann Solver (APBS) to calculate electric fields at the midpoint of a nitrile bond both at the surface of a monomeric protein and when docked at a protein-protein interface. Results were compared to experimental vibrational absorption energy measurements of the nitrile oscillator. We examined three methods for selecting explicit water molecules: (1) all water molecules within 5 Å of the nitrile nitrogen; (2) the water molecule closest to the nitrile nitrogen; and (3) any single water molecule hydrogen-bonding to the nitrile. The correlation between absolute field strengths with experimental absorption energies were calculated and it was observed that method 1 was only an improvement for the monomer calculations, while methods 2 and 3 were not significantly different from the purely implicit solvent calculations for all protein systems examined. Upon taking the difference in calculated electrostatic fields and comparing to the difference in absorption frequencies, we typically observed an increase in experimental correlation for all methods, with method 1 showing the largest gain, likely due to the improved absolute monomer correlations using that method. These results suggest that, unlike with quantum mechanical methods, when calculating absolute fields using entirely classical models, implicit solvent is typically sufficient and additional work to identify hydrogen-bonding or nearest waters does not significantly impact the results. Although we observed that a sphere of solvent near the field of interest improved results for relative field calculations, it should not be consider a panacea for all situations.

On deriving the Maxwell stress tensor method for calculating the optical force and torque on an object in harmonic electromagnetic fields

NASA Astrophysics Data System (ADS)

Ye, Qian; Lin, Haoze

2017-07-01

Though extensively used in calculating optical force and torque acting on a material object illuminated by laser, the Maxwell stress tensor (MST) method follows the electromagnetic linear and angular momentum balance that is usually derived in most textbooks for a continuous volume charge distribution in free space, if not resorting to the application of Noether’s theorem in electrodynamics. To cast the conservation laws into a physically appealing form involving the current densities of linear and angular momentum, on which the MST method is based, the divergence theorem is employed to transform a volume integral into a surface integral. When a material object of finite volume is put into the field, it brings about a discontinuity of field across its surface, due to the presence of induced surface charge and surface current. Ambiguity arises among students in whether the divergence theorem can still be directly used without any justification. By taking into account the effect of the induced surface charge and current, we present a simple pedagogical derivation for the MST method for calculating the optical force and torque on an object immersed in monochromatic optical field, without resorting to Noether’s theorem. Although the results turn out to be identical to those given in the standard textbooks, our derivation avoids the direct use of the divergence theorem on a discontinuous function.

Ion mass separation modeling inside a plasma separator

NASA Astrophysics Data System (ADS)

Gavrikov, A. V.; Sidorov, V. S.; Smirnov, V. P.; Tarakanov, V. P.

2018-01-01

The results have been obtained in a continuation of the work for ion trajectories calculation in crossed electric and magnetic fields and also in a close alignment with the plasma separation study development. The main task was to calculate trajectories of ions of the substance imitating spent nuclear fuel in order to find a feasible plasma separator configuration. The three-dimensional modeling has been made with KARAT code in a single-particle approximation. The calculations have been performed under the following conditions. Magnetic field is produced by 2 coils of wire, the characteristic field strength in a uniform area is 1.4 kG. Electric field is produced by several electrodes (axial ones, anode shell and capacitor sheets) with electric potential up to 500 V. The characteristic linear size of the cylindrical separator area is ∼ 100 cm. The characteristic size of injection region is ∼ 1 cm. Spatial position of the injection region is inside the separator. The injection direction is along magnetic lines. Injected particles are single-charged ions with energies from 0 to 20 eV with atomic masses A = 150 and 240. Wide spreading angle range was investigated. As a result of simulation a feasible separator configuration was found. This configuration allows to achieve more than 10 cm spatial division distance for the separated ions and is fully compliant with and supplementary to the vacuum arc-based ion source research.

AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules.

PubMed

Ionescu, Crina-Maria; Sehnal, David; Falginella, Francesco L; Pant, Purbaj; Pravda, Lukáš; Bouchal, Tomáš; Svobodová Vařeková, Radka; Geidl, Stanislav; Koča, Jaroslav

2015-01-01

Partial atomic charges are a well-established concept, useful in understanding and modeling the chemical behavior of molecules, from simple compounds, to large biomolecular complexes with many reactive sites. This paper introduces AtomicChargeCalculator (ACC), a web-based application for the calculation and analysis of atomic charges which respond to changes in molecular conformation and chemical environment. ACC relies on an empirical method to rapidly compute atomic charges with accuracy comparable to quantum mechanical approaches. Due to its efficient implementation, ACC can handle any type of molecular system, regardless of size and chemical complexity, from drug-like molecules to biomacromolecular complexes with hundreds of thousands of atoms. ACC writes out atomic charges into common molecular structure files, and offers interactive facilities for statistical analysis and comparison of the results, in both tabular and graphical form. Due to high customizability and speed, easy streamlining and the unified platform for calculation and analysis, ACC caters to all fields of life sciences, from drug design to nanocarriers. ACC is freely available via the Internet at http://ncbr.muni.cz/ACC.

Short chain aliphatic acid anions in oil field waters and their contribution to the measured alkalinity

USGS Publications Warehouse

Willey, L.M.; Kharaka, Y.K.; Presser, T.S.; Rapp, J.B.; Barnes, I.

1975-01-01

High alkalinity values found in some formation waters from Kettleman North Dome oil field are due chiefly to acetate and propionate ions, with some contribution from higher molecular weight organic acid ions. Some of these waters contain no detectable bicarbonate alkalinity. For waters such as these, high supersaturation with respect to calcite will be incorrectly indicated by thermodynamic calculations based upon carbonate concentrations inferred from traditional alkalinity measurements. ?? 1975.

Observation of plasma toroidal-momentum dissipation by neoclassical toroidal viscosity.

PubMed

Zhu, W; Sabbagh, S A; Bell, R E; Bialek, J M; Bell, M G; LeBlanc, B P; Kaye, S M; Levinton, F M; Menard, J E; Shaing, K C; Sontag, A C; Yuh, H

2006-06-09

Dissipation of plasma toroidal angular momentum is observed in the National Spherical Torus Experiment due to applied nonaxisymmetric magnetic fields and their plasma-induced increase by resonant field amplification and resistive wall mode destabilization. The measured decrease of the plasma toroidal angular momentum profile is compared to calculations of nonresonant drag torque based on the theory of neoclassical toroidal viscosity. Quantitative agreement between experiment and theory is found when the effect of toroidally trapped particles is included.

Vibro-Acoustic Analysis of an Aircraft Maintenance Dock

DTIC Science & Technology

1992-08-01

evaluated. This evaluation resulted in a table of allowable number of cycles of operation to produce the same impact on the facility as the original...for 18 Gage Galvanized Steel Walls of HV Ducts 209 H13 Summary of Calculated Vibration Response Parameters at Base of HV 217 H 14 Engine Power Level...The reverberant sound field due to the acoustic energy remaining within the AMD after the first reflection of the direct sound. The direct sound field

The radiation of sound from a propeller at angle of attack

NASA Technical Reports Server (NTRS)

Mani, Ramani

1990-01-01

The mechanism by which the noise generated at the blade passing frequency by a propeller is altered when the propeller axis is at an angle of attack to the freestream is examined. The measured noise field is distinctly non axially symmetric under such conditions with far field sound pressure levels both diminished and increased relative to the axially symmetric values produced with the propeller at zero angle of attack. Attempts have been made to explain this non axially symmetric sound field based on the unsteady (once per rev) loading experienced by the propeller blades when the propeller axis is at non zero angle of attack. A calculation based on this notion appears to greatly underestimate the measured azimuthal asymmetry of noise for high tip speed, highly loaded propellers. A new mechanism is proposed; namely, that at angle of attack, there is a non axially symmetric modulation of the radiative efficiency of the steady loading and thickness noise which is the primary cause of the non axially symmetric sound field at angle of attack for high tip speed, heavily loaded propellers with a large number of blades. A calculation of this effect to first order in the crossflow Mach number (component of freestream Mach number normal to the propeller axis) is carried out and shows much better agreement with measured noise data on the angle of attack effect.

A high precision extrapolation method in multiphase-field model for simulating dendrite growth

NASA Astrophysics Data System (ADS)

Yang, Cong; Xu, Qingyan; Liu, Baicheng

2018-05-01

The phase-field method coupling with thermodynamic data has become a trend for predicting the microstructure formation in technical alloys. Nevertheless, the frequent access to thermodynamic database and calculation of local equilibrium conditions can be time intensive. The extrapolation methods, which are derived based on Taylor expansion, can provide approximation results with a high computational efficiency, and have been proven successful in applications. This paper presents a high precision second order extrapolation method for calculating the driving force in phase transformation. To obtain the phase compositions, different methods in solving the quasi-equilibrium condition are tested, and the M-slope approach is chosen for its best accuracy. The developed second order extrapolation method along with the M-slope approach and the first order extrapolation method are applied to simulate dendrite growth in a Ni-Al-Cr ternary alloy. The results of the extrapolation methods are compared with the exact solution with respect to the composition profile and dendrite tip position, which demonstrate the high precision and efficiency of the newly developed algorithm. To accelerate the phase-field and extrapolation computation, the graphic processing unit (GPU) based parallel computing scheme is developed. The application to large-scale simulation of multi-dendrite growth in an isothermal cross-section has demonstrated the ability of the developed GPU-accelerated second order extrapolation approach for multiphase-field model.

LH launcher Arcs Formation and Detection on JET

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

Baranov, Yu. F.; Challis, C. D.; Kirov, K.

2011-12-23

Mechanisms of arc formation have been analyzed and the critical electric fields for the multipactor effect calculated, compared to the experimental values and found to be within the normal operational space of the LH system on JET. It has been shown that the characteristic electron energy (20-1000)eV for the highest multipactor resonances (N = 4-9) are within the limits of secondary electron yield above 1 required for multipactoring. Electrons with these energies provide the highest gas desorption efficiency when hitting the waveguide walls. The effect of higher waveguide modes and magnetic field on the multipactor was also considered. The distributionmore » function for electrons accelerated by LH waves in front of the launcher has been calculated. The field emission currents have been estimated and found to be small. It is proposed that emission of Fel5, 16 lines, which can be obtained with improved diagnostics, could be used to detect arcs that are missed by a protection system based on the reflected power. The reliability and time response of these signals are discussed. A similar technique based on the observation of the emission of low ionized atoms can be used for a fast detection of other undesirable events to avoid sputtering or melting of the plasma facing components such as RF antenna. These techniques are especially powerful if they are based on emission uniquely associated with specific locations and components.« less

Multilevel fast multipole method based on a potential formulation for 3D electromagnetic scattering problems.

PubMed

Fall, Mandiaye; Boutami, Salim; Glière, Alain; Stout, Brian; Hazart, Jerome

2013-06-01

A combination of the multilevel fast multipole method (MLFMM) and boundary element method (BEM) can solve large scale photonics problems of arbitrary geometry. Here, MLFMM-BEM algorithm based on a scalar and vector potential formulation, instead of the more conventional electric and magnetic field formulations, is described. The method can deal with multiple lossy or lossless dielectric objects of arbitrary geometry, be they nested, in contact, or dispersed. Several examples are used to demonstrate that this method is able to efficiently handle 3D photonic scatterers involving large numbers of unknowns. Absorption, scattering, and extinction efficiencies of gold nanoparticle spheres, calculated by the MLFMM, are compared with Mie's theory. MLFMM calculations of the bistatic radar cross section (RCS) of a gold sphere near the plasmon resonance and of a silica coated gold sphere are also compared with Mie theory predictions. Finally, the bistatic RCS of a nanoparticle gold-silver heterodimer calculated with MLFMM is compared with unmodified BEM calculations.

Validation and application of Acoustic Mapping Velocimetry

NASA Astrophysics Data System (ADS)

Baranya, Sandor; Muste, Marian

2016-04-01

The goal of this paper is to introduce a novel methodology to estimate bedload transport in rivers based on an improved bedform tracking procedure. The measurement technique combines components and processing protocols from two contemporary nonintrusive instruments: acoustic and image-based. The bedform mapping is conducted with acoustic surveys while the estimation of the velocity of the bedforms is obtained with processing techniques pertaining to image-based velocimetry. The technique is therefore called Acoustic Mapping Velocimetry (AMV). The implementation of this technique produces a whole-field velocity map associated with the multi-directional bedform movement. Based on the calculated two-dimensional bedform migration velocity field, the bedload transport estimation is done using the Exner equation. A proof-of-concept experiment was performed to validate the AMV based bedload estimation in a laboratory flume at IIHR-Hydroscience & Engineering (IIHR). The bedform migration was analysed at three different flow discharges. Repeated bed geometry mapping, using a multiple transducer array (MTA), provided acoustic maps, which were post-processed with a particle image velocimetry (PIV) method. Bedload transport rates were calculated along longitudinal sections using the streamwise components of the bedform velocity vectors and the measured bedform heights. The bulk transport rates were compared with the results from concurrent direct physical samplings and acceptable agreement was found. As a first field implementation of the AMV an attempt was made to estimate bedload transport for a section of the Ohio river in the United States, where bed geometry maps, resulted by repeated multibeam echo sounder (MBES) surveys, served as input data. Cross-sectional distributions of bedload transport rates from the AMV based method were compared with the ones obtained from another non-intrusive technique (due to the lack of direct samplings), ISSDOTv2, developed by the US Army Corps of Engineers. The good agreement between the results from the two different methods is encouraging and suggests further field tests in varying hydro-morphological situations.

TH-CD-207A-02: Implementation of Live EPID-Based Inspiration Level Assessment (LEILA) for Deepinspiration Breath-Hold (DIBH) Monitoring Using MV Fluoroscopy

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

Lehmann, J; The University of Sydney, Sydney; The University of Newcastle, Newcastle

Purpose: As prior work has shown that current DIBH monitoring approaches using surrogate measures (marker block on chest) do not always correspond with the clinical quantity of interest (lung depth, LD), a software tool and workflow are introduced to use MV fluoroscopy during treatment for real-time / Live EPID-based Inspiration Level Assessment (LEILA). Methods: A prototype software tool calculates and displays the LD during the treatment of left sided breast cancer. Calculations are based on MV cine images which are acquired with the treatment beam thereby not incurring any additional imaging dose. Image capture and processing are implemented using amore » dedicated frame grabber computer. The calculation engine automatically detects image orientation and includes provisions for large treatment fields that exceed the size of the EPID panel. LD is measured along a line profile in the middle of the field. LEILA’s interface displays the current MV image, a reference image (DRR), the current LD, as well as a trace of LD over treatment time. The display includes patient specific LD tolerances. Tolerances are specified for each field and loaded before the treatment. A visual warning is generated when the tolerance is exceeded. LEILA is initially run in parallel with current DIBH techniques. When later run by itself DIBH setup will be done using skin marks and room laser. Results: Offline tests of LEILA confirmed accurate automatic LD measurement for a variety of patient geometries. Deployment of the EPID during all left sided breast treatments was well tolerated by patients and staff during a multi-month pilot. The frame grabber provides 11 frames-per-second; the MATLAB based LEILA prototype software can analyze five frames-per-second standalone on standard desktop hardware. Conclusion: LEILA provides an automated approach to quantitatively monitor LD on MV images during DIBH treatment. Future improvements include a database and further speed optimization.« less

SU-E-T-404: Simple Field-In-Field Technique for Total Body Irradiation in Large Patients

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

Chi, P; Pinnix, C; Dabaja, B

2014-06-01

Purpose: A simple Field-in-Field technique for Total Body Irradiation (TBI) was developed for traditional AP/PA TBI treatments to improve dosimetric uniformity in patients with large separation. Methods: TBI at our institution currently utilizes an AP/PA technique at an extended source-to-surface distance (SSD) of 380cm with patients in left decubitus position during the AP beam and in right decubitus during the PA beam. Patients who have differences in thickness (separation) between the abdomen and head greater than 10cm undergo CT simulation in both left and right decubitus treatment positions. One plan for each CT is generated to evaluate dose to patientmore » midline with both AP and PA fields, but only corresponding AP fields will be exported for treatment for patient left decubitus position and PA fields for patient right decubitus position. Subfields are added by collimating with the x-ray jaws according to separation changes at 5–7% steps to minimize hot regions to less than 10%. Finally, the monitor units (MUs) for the plans are verified with hand calculation and water phantom measurements. Results: Dose uniformity (+/−10%) is achieved with field-in-field using only asymmetric jaws. It is dosimetrically robust with respect to minor setup/patient variations inevitable due to patient conditions. MUs calculated with Pinnacle were verified in 3 clinical cases and only a 2% difference was found compared to homogeneous calculation. In-vivo dosimeters were also used to verify doses received by each patient with and confirmed dose variations less than 10%. Conclusion: We encountered several cases with separation differences that raised uniformity concerns — based on a 1% dose difference per cm separation difference assumption. This could Resultin an unintended hot spot, often in the head/neck, up to 25%. This method allows dose modulation without adding treatment complexity nor introducing radiobiological variations, providing a reasonable solution for this unique TBI situation.« less

The electric field gradient in natural iron-doped chrysoberyl Al2BeO4 and sinhalite MgAlBO4 single crystals

NASA Astrophysics Data System (ADS)

Lottermoser, Werner; Redhammer, Günther J.; Weber, Sven-Ulf; Litterst, Fred Jochen; Tippelt, Gerold; Dlugosz, Stephen; Bank, Hermann; Amthauer, Georg; Grodzicki, Michael

2011-12-01

This work reports on the evaluation of the electric field gradient (EFG) in natural chrysoberyl Al2BeO4 and sinhalite MgAlBO4 using two different procedures: (1) experimental, with single crystal Mössbauer spectroscopy (SCMBS) on the three principal sections of each sample and (2) a "fully quantitative" method with cluster molecular orbital calculations based on the density functional theory. Whereas the experimental and theoretical results for the EFG tensor are in quantitative agreement, the calculated isomer shifts and optical d-d-transitions exhibit systematic deviations from the measured values. These deviations indicate that the substitution of Al and Mg with iron should be accompanied by considerable local expansion of the coordination octahedra.

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.