Experience at Los Alamos with use of the optical model for applied nuclear data calculations
Energy Technology Data Exchange (ETDEWEB)
Young, P.G.
1994-10-01
While many nuclear models are important in calculations of nuclear data, the optical model usually provides the basic underpinning of analyses directed at data for applications. An overview is given here of experience in the Nuclear Theory and Applications Group at Los Alamos National Laboratory in the use of the optical model for calculations of nuclear cross section data for applied purposes. We consider the direct utilization of total, elastic, and reaction cross sections for neutrons, protons, deuterons, tritons, {sup 3}He and alpha particles in files of evaluated nuclear data covering the energy range of 0 to 200 MeV, as well as transmission coefficients for reaction theory calculations and neutron and proton wave functions direct-reaction and Feshbach-Kerman-Koonin analyses. Optical model codes such as SCAT and ECIS and the reaction theory codes COMNUC, GNASH FKK-GNASH, and DWUCK have primarily been used in our analyses. A summary of optical model parameterizations from past analyses at Los Alamos will be given, including detailed tabulations of the parameters for a selection of nuclei.
Energy Technology Data Exchange (ETDEWEB)
Chang, Jong Hwa; Lee, Jeong Yeon; Lee, Young Ouk; Sukhovitski, Efrem Sh. [Korea Atomic Energy Research Institute, Taejeon (Korea)
2000-01-01
Programs SHEMMAN and OPTMAN (Version 6) have been developed for determinations of nuclear Hamiltonian parameters and for optical model calculations, respectively. The optical model calculations by OPTMAN with coupling schemes built on wave functions functions of non-axial soft-rotator are self-consistent, since the parameters of the nuclear Hamiltonian are determined by adjusting the energies of collective levels to experimental values with SHEMMAN prior to the optical model calculation. The programs have been installed at Nuclear Data Evaluation Laboratory of KAERI. This report is intended as a brief manual of these codes. 43 refs., 9 figs., 1 tabs. (Author)
Optical model calculation for the unresolved/resolved resonance region of Fe-56
Energy Technology Data Exchange (ETDEWEB)
Kawano, Toshihiko [Kyushu Univ., Fukuoka (Japan); Froehner, F.H.
1997-03-01
We have studied optical model fits to total neutron cross sections of structural materials using the accurate data base for {sup 56}Fe existing in the resolved and unresolved resonance region. Averages over resolved resonances were calculated with Lorentzian weighting in Reich-Moore (reduced R matrix) approximation. Starting from the best available optical potentials we found that adjustment of the real and imaginary well depths does not work satisfactorily with the conventional weak linear energy dependence of the well depths. If, however, the linear dependences are modified towards low energies, the average total cross sections can be fitted quite well, from the resolved resonance region up to 20 MeV and higher. (author)
Multilayer optical calculations
Byrnes, Steven J
2016-01-01
When light hits a multilayer planar stack, it is reflected, refracted, and absorbed in a way that can be derived from the Fresnel equations. The analysis is treated in many textbooks, and implemented in many software programs, but certain aspects of it are difficult to find explicitly and consistently worked out in the literature. Here, we derive the formulas underlying the transfer-matrix method of calculating the optical properties of these stacks, including oblique-angle incidence, absorption-vs-position profiles, and ellipsometry parameters. We discuss and explain some strange consequences of the formulas in the situation where the incident and/or final (semi-infinite) medium are absorptive, such as calculating $T>1$ in the absence of gain. We also discuss some implementation details like complex-plane branch cuts. Finally, we derive modified formulas for including one or more "incoherent" layers, i.e. very thick layers in which interference can be neglected. This document was written in conjunction with ...
Energy Technology Data Exchange (ETDEWEB)
Sukhovitskii, E.Sh.; Porodzinskii, Y.V.; Iwamoto, Osamu; Chiba, Satoshi; Shibata, Keiichi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment
1998-05-01
Program OPTMAN has been developed to be a tool for optical model calculations and employed in nuclear data evaluation at Radiation Physics and Chemistry Problems Institute. The code had been continuously improved to incorporate a number of options for more than twenty years. For the last three years it was successfully applied for evaluation of minor actinides nuclear data for a contract with International Science and Technology Center with Japan as the financing party. This code is now installed on the PC and UNIX work station by the authors at Nuclear Data Center of JAERI as well as program SHEMMAN which is used for the determination of nuclear Hamiltonian parameters. This report is intended as a brief manual of these codes for the users at JAERI. (author)
Energy Technology Data Exchange (ETDEWEB)
Abdolahzadeh Ziabari, Ali, E-mail: ali.abd.ziabari@gmail.com [Nano Research Lab, Lahijan Branch, Islamic Azad University, P.O. Box 1616, Lahijan (Iran, Islamic Republic of); Refahi Sheikhani, A. H. [Department of Applied Mathematics, Lahijan Branch, Islamic Azad University, Lahijan (Iran, Islamic Republic of); Nezafat, Reza Vatani [Department of Civil Engineering, Faculty of Technology, University of Guilan, Rasht (Iran, Islamic Republic of); Haghighidoust, Kasra Monsef [Department of Mechanical Engineering, Faculty of Technology, University of Guilan, Rasht (Iran, Islamic Republic of)
2015-04-07
Cadmium oxide thin films were deposited onto glass substrates by sol–gel dip-coating method and annealed in air. The normal incidence transmittance of the films was measured by a spectrophotometer. D.C electrical parameters such as carrier concentration and mobility were analyzed by Hall Effect measurements. A combination of Forouhi–Bloomer and standard Drude model was used to simulate the optical constants and thicknesses of the films from transmittance data. The transmittance spectra of the films in the visible domain of wavelengths were successfully fitted by using the result of a hybrid particle swarm optimization method and genetic algorithm. The simulated transmittance is in good accordance with the measured spectrum in the whole measurement wavelength range. The electrical parameters obtained from the optical simulation are well consistent with those measured electrically by Hall Effect measurements.
Calculated optical absorption of different perovskite phases
DEFF Research Database (Denmark)
Castelli, Ivano Eligio; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel
2015-01-01
We present calculations of the optical properties of a set of around 80 oxides, oxynitrides, and organometal halide cubic and layered perovskites (Ruddlesden-Popper and Dion-Jacobson phases) with a bandgap in the visible part of the solar spectrum. The calculations show that for different classes...
Jian, Shuai; Xie, Jianliang; Liu, Yunfeng; Liu, Wenle; Deng, Longjiang
2017-06-01
A Modified Kubelka's layer model is developed to accurately predict the infrared emissivity of low infrared emissivity coatings. The coatings are formed by mixing aluminum flakes with polymeric binders. According to distribution of the flake pigment, the Modified Kubelka's layer model is constructed with two sub-models: rough-surface and Kubelka's layer models. The facts of root-mean-square roughness (δ), root-mean-square surface slope (δ/a), thickness and volume concentration of flake pigment are systematically discussed. The results show that the flat distribution and high volume concentration of thin flake pigment result in low infrared emissivity. Our works offer the possibility of predicting the infrared optical properties of coatings.
Energy Technology Data Exchange (ETDEWEB)
Murphy, A B [CSIRO Industrial Physics, PO Box 218, Lindfield NSW 2070 (Australia) and CSIRO Energy Transformed National Research Flagship (Australia)
2006-08-21
The Kubelka-Munk two-flux radiative transfer model is strictly applicable only to the case of diffuse illumination but is often applied in the case of collimated illumination. Here, the application of the Kubelka-Munk two-flux model to the collimated illumination of optically-rough surfaces is investigated. Expressions for the reflectance from such surfaces are obtained. A relatively simple treatment of reflection from surfaces of arbitrary roughness is developed that takes into account the characteristics of the spectrophotometer used to measure reflectance. The modified Kubelka-Munk model is tested in the case of an optically-rough rutile titanium dioxide coating on a titanium substrate and found to give good agreement with experiment, even for negligible scattering within the coating. It is expected that if the surface is sufficiently rough to ensure that the light transmitted into the coating is diffuse, the modified Kubelka-Munk model will be applicable irrespective of the magnitude of the absorption and scattering coefficients of the coating material.
Optical calculation of potential fields for robotic path planning.
Reid, M B
1994-02-10
Experimental results of the optical calculation of potential-field maps suitable for mobile robot navigation are presented and described. The optical computation employs two write modes of a microchannel spatial light modulator. 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, nonexpanding, mode. A model of the mechanisms determining microchannel spatial light modulator 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 versus map size scales favorably in comparison with digital electronic computation.
Fast calculation method of complex space targets' optical cross section.
Han, Yi; Sun, Huayan; Li, Yingchun; Guo, Huichao
2013-06-10
This paper utilizes the optical cross section (OCS) to characterize the optical scattering characteristics of a space target under the conditions of Sun lighting. We derive the mathematical expression of OCS according to the radiometric theory, and put forward a fast visualization calculation method of complex space targets' OCS based on an OpenGL and 3D model. Through the OCS simulation of Lambert bodies (cylinder and sphere), the computational accuracy and speed of the algorithm were verified. By using this method, the relative error for OCS will not exceed 0.1%, and it only takes 0.05 s to complete a complex calculation. Additionally, we calculated the OCS of three actual satellites with bidirectional reflectance distribution function model parameters in visible bands, and results indicate that it is easy to distinguish the three targets by comparing their OCS curves. This work is helpful for the identification and classification of unresolved space target based on photometric characteristics.
Calculation Of Extraction Optics For Ion System With Plazma Emitter
Frolov, B A
2004-01-01
The 2-D code for simulating of ion optics system of positive ion extraction from a plasma source is described. Example calculation of 100 kV optics for the extraction ion IHEP gun is presented. The trajectories of particles and emittance plots are resulted. The aberrations influ-ence strongly on ion optics for considered geometry.
Static sensitivity calculation of a novel fiber optic biosensor
Institute of Scientific and Technical Information of China (English)
Zhongchen Bai; Shuijie Qin; Jing Li; Dashun Huang; Xin Zhang
2008-01-01
A novel structure of fiber optic biosensor and its principle are introduced. The sample is detected in microchannels of several microns diameter in fiber optic biosensors. The relation between the optic fiber tapered angle and the fluorescence incident angle is calculated in signal receiving part. As the sensor is a zero-order system, calculating formula of the static sensitivity is derived. When ZnSe nano-crystalline cluster is used for marking the molecules, the static sensitivity for fiber optic biosensors is calculated. At the same time, the relation between the static sensitivity and the ratio of exciting wavelength to fluorescence wavelength is presented.
Calculations of Optical Rotation from Density Functional Theory
Institute of Scientific and Technical Information of China (English)
António Canal Neto; Francisco Elias Jorge
2007-01-01
Density function theory calculations of frequency-dependent optical rotations [α]ω for three rigid chiral molecules are reported. Calculations have been carried out at the sodium D line frequency, using the ADZP basis set and a wide variety of functionals. Gauge-invariant atomic orbitals are used to guarantee origin-independent values of [α]D. In addition, study of geometry dependence of [α]D. Is reported. Using the geometries optimized at the B3LYP/ADZP level, the mean absolute deviation of B3LYP/ADZP and experimental [α]D values yields 60.1°/(dm g/cm3). According to our knowledge, this value has not been achieved until now with any other model.
Optical Coherence Tomography: Advanced Modeling
DEFF Research Database (Denmark)
Andersen, Peter E.; Thrane, Lars; Yura, Harold T.;
2013-01-01
Analytical and numerical models for describing and understanding the light propagation in samples imaged by optical coherence tomography (OCT) systems are presented. An analytical model for calculating the OCT signal based on the extended Huygens-Fresnel principle valid both for the single......- and multiple-scattering regimes is derived. An advanced Monte Carlo model for calculating the OCT signal is also derived, and the validity of this model is shown through a mathematical proof based on the extended Huygens-Fresnel principle. From the analytical model, an algorithm for enhancing OCT images...... is developed, the so-called true-reflection algorithm in which the OCT signal may be corrected for the attenuation caused by scattering. The algorithm is verified experimentally and by using the Monte Carlo model as a numerical tissue phantom. Applications of extraction of optical properties from tissue...
Optical calculations and in-situ measurement of transmittance spectra of contaminant thin films
Shimazaki, Kazunori; Miyazaki, Eiji; Kimoto, Yugo
2016-09-01
Molecular contaminants outgassed from organic materials used for the spacecraft degrade the performance of optical surfaces of spacecraft. The influence of contaminants outgassed from epoxy resin on the spectral transmittance of the quartz substrate was investigated with an in-situ measurement system. The system can deposit the contaminants on temperature-controlled quartz substrates and the transmittance spectra were measured immediately after deposition in vacuum ambient. We tried to obtain the optical constants of the contaminant using transmittance spectrum and simple optical models for optical calculations. The optical constants were described with a harmonic oscillator model and the effective medium approximation model. This paper reports the in-situ measurement results of transmittance spectra of the epoxy-resin-induced contaminants. In addition, the result of optical calculations using the obtained optical constants were compared to the measurement results.
Calculation of nonlinear optical properties of molecular clusters
Energy Technology Data Exchange (ETDEWEB)
Yartsev, V. M.; Marcano O, A. [Instituto Venezolano de Investigaciones Cientificas, Caracas (Venezuela)
2001-03-01
Effects of electronic correlation and electron-intramolecular vibration coupling on the non-linear optical properties are studied. The Hubbard Hamiltonian is used for explicit treatment of electronic correlation in molecular dimmer. The static polarizability and the static second hyper polarizability {gamma} are calculated and their dependences on the model parameters are analyzed. The role of interaction between ion-radical complexes is considered within the model of two parallel dimers. [Spanish] Se estudian los efectos de correlacion y el acoplamiento del electron con las vibraciones moleculares sobre las propiedades opticas no lineales de agregados moleculares. Se utiliza un hamiltoniano de tipo Hubbard para el tratamiento explicito de la correlacion electronica en un dimero molecular. Se calculan la polarizabilidad estatica {alpha} y la hiperpolarizabilidad de segundo orden {gamma} al igual que se analizan sus dependencias de los parametros del modelo. Se estudia ademas el papel de la interaccion entre complejos ino-radical dentro del modelo de dos dimeros paralelos.
Energy Technology Data Exchange (ETDEWEB)
Zhu, G.; Lewandowski, A.
2012-11-01
A new analytical method -- First-principle OPTical Intercept Calculation (FirstOPTIC) -- is presented here for optical evaluation of trough collectors. It employs first-principle optical treatment of collector optical error sources and derives analytical mathematical formulae to calculate the intercept factor of a trough collector. A suite of MATLAB code is developed for FirstOPTIC and validated against theoretical/numerical solutions and ray-tracing results. It is shown that FirstOPTIC can provide fast and accurate calculation of intercept factors of trough collectors. The method makes it possible to carry out fast evaluation of trough collectors for design purposes. The FirstOPTIC techniques and analysis may be naturally extended to other types of CSP technologies such as linear-Fresnel collectors and central-receiver towers.
Using electron microscopy to calculate optical properties of biological samples
Wu, Wenli; Radosevich, Andrew J.; Eshein, Adam; Nguyen, The-Quyen; Yi, Ji; Cherkezyan, Lusik; Roy, Hemant K.; Szleifer, Igal; Backman, Vadim
2016-01-01
The microscopic structural origins of optical properties in biological media are still not fully understood. Better understanding these origins can serve to improve the utility of existing techniques and facilitate the discovery of other novel techniques. We propose a novel analysis technique using electron microscopy (EM) to calculate optical properties of specific biological structures. This method is demonstrated with images of human epithelial colon cell nuclei. The spectrum of anisotropy...
Coupled-channels optical calculation of positron-hydrogen resonances
Institute of Scientific and Technical Information of China (English)
Yu Rong-Mei; Zhou Ya-Jun; Jiao Li-Guang; Cheng Yong-Jun
2012-01-01
An application of the coupled-channels optical method is given for the energy-dependent phenomena of positronhydrogen resonances below the n =2 excitation threshold.The equivalent local optical potential is used to account for the target polarization and positronium formation.The calculation includes 9 explicitly physical coupled channels.The lowest S-wave resonance energy position and new resonances are found.Angular dependence of the cross section in the resonance region are investigated.
Calculation of Raman optical activity spectra for vibrational analysis.
Mutter, Shaun T; Zielinski, François; Popelier, Paul L A; Blanch, Ewan W
2015-05-01
By looking back on the history of Raman Optical Activity (ROA), the present article shows that the success of this analytical technique was for a long time hindered, paradoxically, by the deep level of detail and wealth of structural information it can provide. Basic principles of the underlying theory are discussed, to illustrate the technique's sensitivity due to its physical origins in the delicate response of molecular vibrations to electromagnetic properties. Following a short review of significant advances in the application of ROA by UK researchers, we dedicate two extensive sections to the technical and theoretical difficulties that were overcome to eventually provide predictive power to computational simulations in terms of ROA spectral calculation. In the last sections, we focus on a new modelling strategy that has been successful in coping with the dramatic impact of solvent effects on ROA analyses. This work emphasises the role of complementarity between experiment and theory for analysing the conformations and dynamics of biomolecules, so providing new perspectives for methodological improvements and molecular modelling development. For the latter, an example of a next-generation force-field for more accurate simulations and analysis of molecular behaviour is presented. By improving the accuracy of computational modelling, the analytical capabilities of ROA spectroscopy will be further developed so generating new insights into the complex behaviour of molecules.
Fully Relativistic Calculations of Magneto-Optical Kerr Effect
Li, Ming-Fang; Ariizumi, Toshihiro; Suzuki, Shugo
2007-05-01
We study the magneto-optical Kerr effect using fully relativistic calculations. Spin-orbit coupling is dealt with exactly solving the Dirac equation directly and the matrix elements of the Dirac matrices α are used in a fully relativistic expression of the Kubo formula for the optical conductivity derived with a relativistic sum rule. We also perform approximate calculations of the optical conductivity to examine the accuracy of a partly relativistic expression in which the matrix elements of the momentum operator p are used instead. As an example, we carry out calculations for bcc Fe and fcc Ni using the fully relativistic full-potential linear-combination-of-atomic-orbitals method. It is found that the partly relativistic treatment is good for the diagonal optical conductivity while it is not very good for the off-diagonal optical conductivity, the Kerr rotation angle, and the Kerr ellipticity. The results of the present study are compared to those of experimental and other theoretical studies.
Using electron microscopy to calculate optical properties of biological samples.
Wu, Wenli; Radosevich, Andrew J; Eshein, Adam; Nguyen, The-Quyen; Yi, Ji; Cherkezyan, Lusik; Roy, Hemant K; Szleifer, Igal; Backman, Vadim
2016-11-01
The microscopic structural origins of optical properties in biological media are still not fully understood. Better understanding these origins can serve to improve the utility of existing techniques and facilitate the discovery of other novel techniques. We propose a novel analysis technique using electron microscopy (EM) to calculate optical properties of specific biological structures. This method is demonstrated with images of human epithelial colon cell nuclei. The spectrum of anisotropy factor g, the phase function and the shape factor D of the nuclei are calculated. The results show strong agreement with an independent study. This method provides a new way to extract the true phase function of biological samples and provides an independent validation for optical property measurement techniques.
Gyroid Optical Metamaterials: Calculating the Effective Permittivity of Multidomain Samples.
Dolan, James A; Saba, Matthias; Dehmel, Raphael; Gunkel, Ilja; Gu, Yibei; Wiesner, Ulrich; Hess, Ortwin; Wilkinson, Timothy D; Baumberg, Jeremy J; Steiner, Ullrich; Wilts, Bodo D
2016-10-19
Gold gyroid optical metamaterials are known to possess a reduced plasma frequency and linear dichroism imparted by their intricate subwavelength single gyroid morphology. The anisotropic optical properties are, however, only evident when a large individual gyroid domain is investigated. Multidomain gyroid metamaterials, fabricated using a polyisoprene-b-polystyrene-b-poly(ethylene oxide) triblock terpolymer and consisting of multiple small gyroid domains with random orientation and handedness, instead exhibit isotropic optical properties. Comparing three effective medium models, we here show that the specular reflectance spectra of such multidomain gyroid optical metamaterials can be accurately modeled over a broad range of incident angles by a Bruggeman effective medium consisting of a random wire array. This model accurately reproduces previously published results tracking the variation in normal incidence reflectance spectra of gold gyroid optical metamaterials as a function of host refractive index and volume fill fraction of gold. The effective permittivity derived from this theory confirms the change in sign of the real part of the permittivity in the visible spectral region (so, that gold gyroid metamaterials exhibit both dielectric and metallic behavior at optical wavelengths). That a Bruggeman effective medium can accurately model the experimental reflectance spectra implies that small multidomain gold gyroid optical metamaterials behave both qualitatively and quantitatively as an amorphous composite of gold and air (i.e., nanoporous gold) and that coherent electromagnetic contributions arising from the subwavelength gyroid symmetry are not dominant.
Gyroid Optical Metamaterials: Calculating the Effective Permittivity of Multidomain Samples
2016-01-01
Gold gyroid optical metamaterials are known to possess a reduced plasma frequency and linear dichroism imparted by their intricate subwavelength single gyroid morphology. The anisotropic optical properties are, however, only evident when a large individual gyroid domain is investigated. Multidomain gyroid metamaterials, fabricated using a polyisoprene-b-polystyrene-b-poly(ethylene oxide) triblock terpolymer and consisting of multiple small gyroid domains with random orientation and handedness, instead exhibit isotropic optical properties. Comparing three effective medium models, we here show that the specular reflectance spectra of such multidomain gyroid optical metamaterials can be accurately modeled over a broad range of incident angles by a Bruggeman effective medium consisting of a random wire array. This model accurately reproduces previously published results tracking the variation in normal incidence reflectance spectra of gold gyroid optical metamaterials as a function of host refractive index and volume fill fraction of gold. The effective permittivity derived from this theory confirms the change in sign of the real part of the permittivity in the visible spectral region (so, that gold gyroid metamaterials exhibit both dielectric and metallic behavior at optical wavelengths). That a Bruggeman effective medium can accurately model the experimental reflectance spectra implies that small multidomain gold gyroid optical metamaterials behave both qualitatively and quantitatively as an amorphous composite of gold and air (i.e., nanoporous gold) and that coherent electromagnetic contributions arising from the subwavelength gyroid symmetry are not dominant. PMID:27785456
The Folding Deuteron Optical Model Potentials
Li, Xiaohua; Cai, Chonghai
2008-01-01
For 52 target nuclei with deuteron as projectile, we calculate the reaction cross sections and elastic scattering angular distributions, as well as the $\\chi^2$ values for 11 kinds of deuteron optical model potentials: our global deuteron optical potentials and 10 folding optical potentials calculated with 2 phenomenological global nucleon optical potentials given by Koning \\textit{et al}(KD) and by Varner\\textit{et al}(CH89), and 8 microscopic nucleon optical potentials with the generalized Skyrme force parameters(GS1-6) and modified Skyrme force parameters(SKa, SKb). We find that for constructing the folding deuteron optical potential, both SKa and SKb are the best Skyrme force parameters of the microscopic nucleon optical potential proposed by Q. Shen \\textit{et al}.
Calculations for the Pre-Calibration of LAMOST Active Optics
Institute of Scientific and Technical Information of China (English)
Yong Zhang; Xiang-Qun Cui
2005-01-01
Large Sky Area Multi-Object Fibre Spectroscopic Telescope (LAMOST) is one of the major on-going national large scientific projects in China.Active optics is a key technology for the LAMOST with which the thin-mirror active optics and segmented-mirror active optics are tied in. A pre-calibration method considering all active forces and displacements specially for LAMOST has been developed in early 2004. We give a detailed mathematical derivation and calculation including numerical simulation and computer program realization of the pre-calibration method of LAMOST open-loop control for the third-order aspherical aberration. We have also carried out calculations on the application of the pre-calibration method and the parameters of actuator design in LAMOST active optics in observation mode, including estimations of the actuator ranges,the interval of active optics correction and the ranges and trends of load changes on all the actuators during LAMOST tracking a given star.
Perlov, A.; Chadov, S.; Ebert, H.; Chioncel, L.; Lichtenstein, A.I.; Katsnelson, M.I.
2004-01-01
An approach for the calculation of the optical and magneto-optical properties of solids based on the one-particle Green function is introduced in the framework of the linear muffin-tin orbital (LMTO) method. The approach keeps all advantages of the more accurate Korringa-Kohn-Rostoker (KKR) scheme a
The calculation of the optical gap energy of ZnXO (X = Bi, Sn and Fe
Directory of Open Access Journals (Sweden)
Benramache Said
2016-01-01
Full Text Available In this paper, a new mathematical model has been developed to calculate the optical properties of nano materials a function of their size and structure. ZnO has good characterizatics in optical, electrical, and structural crystallisation; We will demonstrate that the direct optical gap energy of ZnO films grown by US and SP spray deposition can be calculated by investigating the correlation between solution molarity, doping levels of doped films and their Urbache energy. A simulation model has been developed to calculate the optical band gap energy of undoped and Bi, Sn and Fe doped ZnO thin films. The measurements by thus proposed models are in agreement with experimental data, with high correlation coefficients in the range 0.94-0.99. The maximum calculated enhancement of the optical gap energy of Sn doped ZnO thin films is always higher than the enhancement attainable with an Fe doped film, where the minimum error was found for Bi and Sn doped ZnO thin films to be 2,345 and 3,072%, respectively. The decrease in the relative errors from undoped to doped films can be explained by the good optical properties which can be observed in the fewer number of defects as well as less disorder.
Ab initio calculations of the optical properties of crystalline and liquid InSb
Energy Technology Data Exchange (ETDEWEB)
Sano, Haruyuki, E-mail: h-sano@ishikawa-nct.ac.jp [National Institute of Technology, Ishikawa College, Kitacyujo, Tsubata, Ishikawa 929-0392 (Japan); Mizutani, Goro [School of Materials Science, Japan Advanced Institute of Science and Technology, Tatsunokuchi, Ishikawa 923-1292 (Japan)
2015-11-15
Ab initio calculations of the electronic and optical properties of InSb were performed for both the crystalline and liquid states. Two sets of atomic structure models for liquid InSb at 900 K were obtained by ab initio molecular dynamics simulations. To reduce the effect of structural peculiarities in the liquid models, an averaging of the two sets of the calculated electronic and optical properties corresponding to the two liquid models was performed. The calculated results indicate that, owing to the phase transition from crystal to liquid, the density of states around the Fermi level increases. As a result, the energy band gap opening near the Fermi level disappears. Consequently, the optical properties change from semiconductor to metallic behavior. Namely, owing to the melting of InSb, the interband transition peaks disappear and a Drude-like dispersion is observed in the optical dielectric functions. The optical absorption at a photon energy of 3.06 eV, which is used in Blu-ray Disc systems, increases owing to the melting of InSb. This increase in optical absorption is proposed to result from the increased optical transitions below 2 eV.
Unstable optical resonator loss calculations using the prony method.
Siegman, A E; Miller, H Y
1970-12-01
The eigenvalues for all the significant low-order resonant modes of an unstable optical resonator with circular mirrors are computed using an eigenvalue method called the Prony method. A general equivalence relation is also given, by means of which one can obtain the design parameters for a single-ended unstable resonator of the type usually employed in practical lasers, from the calculated or tabulated values for an equivalent symmetric or double-ended unstable resonator.
Optical Hall effect-model description: tutorial.
Schubert, Mathias; Kühne, Philipp; Darakchieva, Vanya; Hofmann, Tino
2016-08-01
The optical Hall effect is a physical phenomenon that describes the occurrence of magnetic-field-induced dielectric displacement at optical wavelengths, transverse and longitudinal to the incident electric field, and analogous to the static electrical Hall effect. The electrical Hall effect and certain cases of the optical Hall effect observations can be explained by extensions of the classic Drude model for the transport of electrons in metals. The optical Hall effect is most useful for characterization of electrical properties in semiconductors. Among many advantages, while the optical Hall effect dispenses with the need of electrical contacts, electrical material properties such as effective mass and mobility parameters, including their anisotropy as well as carrier type and density, can be determined from the optical Hall effect. Measurement of the optical Hall effect can be performed within the concept of generalized ellipsometry at an oblique angle of incidence. In this paper, we review and discuss physical model equations, which can be used to calculate the optical Hall effect in single- and multiple-layered structures of semiconductor materials. We define the optical Hall effect dielectric function tensor, demonstrate diagonalization approaches, and show requirements for the optical Hall effect tensor from energy conservation. We discuss both continuum and quantum approaches, and we provide a brief description of the generalized ellipsometry concept, the Mueller matrix calculus, and a 4×4 matrix algebra to calculate data accessible by experiment. In a follow-up paper, we will discuss strategies and approaches for experimental data acquisition and analysis.
Relativistic Band Calculation and the Optical Properties of Gold
DEFF Research Database (Denmark)
Christensen, N Egede; Seraphin, B. O.
1971-01-01
The energy band structure of gold is calculated by the relativistic augmented-plane-wave (RAPW) method. A nonrelativistic calculation is also presented, and a comparison between this and the RAPW results demonstrates that the shifts and splittings due to relativistic effects are of the same order....... It is shown that the photoemission results are extremely well described in terms of a model assuming all transitions to be direct whereas a nondirect model fails. The ε2 profile calculated in a crude model assuming constant matrix elements matches well the corresponding experimental results. The calculated...... and comparison to the observed temperature shifts of the elements of structure in the experimental ε2 function. Such structure may originate in extended rather than localized regions of k→ space. In contrast, critical-point transitions show up clearly in modulated reflectance spectra, and all elements...
Simplified approach for quantitative calculations of optical pumping
Atoneche, Fred; Kastberg, Anders
2017-07-01
We present a simple and pedagogical method for quickly calculating optical pumping processes based on linearised population rate equations. The method can easily be implemented on mathematical software run on modest personal computers, and can be generalised to any number of concrete situations. We also show that the method is still simple with realistic experimental complications taken into account, such as high level degeneracy, impure light polarisation, and an added external magnetic field. The method and the associated mathematical toolbox should be of value in advanced physics teaching, and can also facilitate the preparation of research tasks.
Models of optical quantum computing
Directory of Open Access Journals (Sweden)
Krovi Hari
2017-03-01
Full Text Available I review some work on models of quantum computing, optical implementations of these models, as well as the associated computational power. In particular, we discuss the circuit model and cluster state implementations using quantum optics with various encodings such as dual rail encoding, Gottesman-Kitaev-Preskill encoding, and coherent state encoding. Then we discuss intermediate models of optical computing such as boson sampling and its variants. Finally, we review some recent work in optical implementations of adiabatic quantum computing and analog optical computing. We also provide a brief description of the relevant aspects from complexity theory needed to understand the results surveyed.
Modeling of semiconductor optical amplifiers
DEFF Research Database (Denmark)
Mørk, Jesper; Bischoff, Svend; Berg, Tommy Winther
We discuss the modelling of semiconductor optical amplifiers with emphasis on their high-speed properties. Applications in linear amplification as well as ultrafast optical signal processing are reviewed. Finally, the possible role of quantum-dot based optical amplifiers is discussed.......We discuss the modelling of semiconductor optical amplifiers with emphasis on their high-speed properties. Applications in linear amplification as well as ultrafast optical signal processing are reviewed. Finally, the possible role of quantum-dot based optical amplifiers is discussed....
Directory of Open Access Journals (Sweden)
T. Wagner
2007-01-01
Full Text Available The results of a comparison exercise of radiative transfer models (RTM of various international research groups for Multiple AXis Differential Optical Absorption Spectroscopy (MAX-DOAS viewing geometry are presented. Besides the assessment of the agreement between the different models, a second focus of the comparison was the systematic investigation of the sensitivity of the MAX-DOAS technique under various viewing geometries and aerosol conditions. In contrast to previous comparison exercises, box-air-mass-factors (box-AMFs for different atmospheric height layers were modelled, which describe the sensitivity of the measurements as a function of altitude. In addition, radiances were calculated allowing the identification of potential errors, which might be overlooked if only AMFs are compared. Accurate modelling of radiances is also a prerequisite for the correct interpretation of satellite observations, for which the received radiance can strongly vary across the large ground pixels, and might be also important for the retrieval of aerosol properties as a future application of MAX-DOAS. The comparison exercises included different wavelengths and atmospheric scenarios (with and without aerosols. The strong and systematic influence of aerosol scattering indicates that from MAX-DOAS observations also information on atmospheric aerosols can be retrieved. During the various iterations of the exercises, the results from all models showed a substantial convergence, and the final data sets agreed for most cases within about 5%. Larger deviations were found for cases with low atmospheric optical depth, for which the photon path lengths along the line of sight of the instrument can become very large. The differences occurred between models including full spherical geometry and those using only plane parallel approximation indicating that the correct treatment of the Earth's sphericity becomes indispensable. The modelled box-AMFs constitute an
National Aeronautics and Space Administration — BRO will provide commercially available optics software that dependably calculates image plane irradiance to the precision required by TPF missions. Calculations...
Comparison of two optical biometers in intraocular lens power calculation
Directory of Open Access Journals (Sweden)
Sheng Hui
2014-01-01
Full Text Available Aims: To compare the consistency and accuracy in ocular biometric measurements and intraocular lens (IOL power calculations using the new optical low-coherence reflectometry and partial coherence interferometry. Subjects and Methods: The clinical data of 122 eyes of 72 cataract patients were analyzed retrospectively. All patients were measured with a new optical low-coherence reflectometry system, using the LENSTAR LS 900 (Haag Streit AG/ALLEGRO BioGraph biometer (Wavelight., AG, and partial coherence interferometry (IOLMaster V.5.4 [Carl Zeiss., Meditec, AG] before phacoemulsification and IOL implantation. Repeated measurements, as recommended by the manufacturers, were performed by the same examiner with both devices. Using the parameters of axial length (AL, corneal refractive power (K1 and K2, and anterior chamber depth (ACD, power calculations for AcrySof SA60AT IOL were compared between the two devices using five formulas. The target was emmetropia. Statistical analysis was performed using Statistical Package for the Social Sciences software (SPSS 13.0 with t-test as well as linear regression. A P value < 0.05 was considered to be statistically significant. Results: The mean age of 72 cataract patients was 64.6 years ± 13.4 [standard deviation]. Of the biometry parameters, K1, K2 and [K1 + K2]/2 values were significantly different between the two devices (mean difference, K1: −0.05 ± 0.21 D; K2: −0.12 ± 0.20 D; [K1 + K2]/2: −0.08 ± 0.14 D. P <0.05. There was no statistically significant difference in AL and ACD between the two devices. The correlations of AL, K1, K2, and ACD between the two devices were high. The mean differences in IOL power calculations using the five formulas were not statistically significant between the two devices. Conclusions: New optical low-coherence reflectometry provides measurements that correlate well to those of partial coherence interferometry, thus it is a precise device that can be used for the
Ab initio Calculations of Optical Properties of Clusters
Shinde, Ravindra
2016-01-01
We have performed systematic large-scale all-electron correlated calculations on boron Bn, aluminum Aln and magnesium Mgn clusters (n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were considered, and their geometries were optimized at the coupled-cluster singles doubles (CCSD) level of theory. Using the optimized ground-state geometries, excited states of different clusters were computed using the multi-reference singles-doubles configuration interaction (MRSDCI) approach, which includes electron correlation effects at a sophisticated level. These CI wavefunctions were used to compute the transition dipole matrix elements connecting the ground and various excited states of different clusters, eventually leading to their linear absorption spectra. The convergence of our results with respect to the basis sets, and the size of the CI expansion was carefully examined. Isomers of a given cluster show a distinct signature spectrum, indicating a strong structure p...
Institute of Scientific and Technical Information of China (English)
孙岩; 张征宇; 吕彬彬; 罗川; 周桂宇
2012-01-01
Optical measurement experiments on T-tails flutter model of a high speed aircraft were carried out in half-model test section in FL-26 transonic wind tunnel, and bending-torsion characteristics of T-tails flutter model were calculated based on measurement results. A number of white dots were painted on surface of flutter model to track displacements of model surface. Two industrial cameras with 4 million pixels were fixed on the rib above the observing hole on the top wall of wind tunnel test section to collect images, and the images were identified and computed by the self-developed software to calculate 3-D coordinates of painted dots on T-tails flutter model surface. The dots' 3-D coordinates were changed to coordinates in wind coordinate system by coordinate transformation, and section torsion angle and elastic axis displacement were calculated from the differences between dots' coordinates at different time. Image collection experiments on right stabilizer of T-tails and calculation results of bending-torsion characteristics showed that noncontact optical measurement technology could be used in quantitative analysis on high speed flutter tests.%在FL-26跨声速风洞半模试验段进行了某高速飞机T型尾翼颤振模型的光学测量实验,并依据测量结果解算了尾翼颤振模型的弯扭特性.颤振模型表面用白色圆点进行标记,用于记录模型表面的位移变化,两台固定在风洞试验段上壁板观察孔旁肋板上的400万像素工业相机用来采集图像,采集到的图像通过自主开发的图像解算软件进行图像的识别与求解,计算出尾翼颤振模型表面标记点的三维坐标.模型表面标记点的三维坐标通过坐标变化转换到风洞气流坐标系中,利用不同时刻模型表面坐标的变化计算模型剖面扭角和弹性轴位移的分布.T型尾翼右平尾图像采集实验与弯扭特性计算结果表明,非接触光学测量技术可以用于高速颤振试验的定量分析中.
Primary production calculations for sea ice from bio-optical observations in the Baltic Sea
Directory of Open Access Journals (Sweden)
Susann Müller
2016-09-01
Full Text Available Abstract Bio-optics is a powerful approach for estimating photosynthesis rates, but has seldom been applied to sea ice, where measuring photosynthesis is a challenge. We measured absorption coefficients of chromophoric dissolved organic matter (CDOM, algae, and non-algal particles along with solar radiation, albedo and transmittance at four sea-ice stations in the Gulf of Finland, Baltic Sea. This unique compilation of optical and biological data for Baltic Sea ice was used to build a radiative transfer model describing the light field and the light absorption by algae in 1-cm increments. The maximum quantum yields and photoadaptation of photosynthesis were determined from 14C-incorporation in photosynthetic-irradiance experiments using melted ice. The quantum yields were applied to the radiative transfer model estimating the rate of photosynthesis based on incident solar irradiance measured at 1-min intervals. The calculated depth-integrated mean primary production was 5 mg C m–2 d–1 for the surface layer (0–20 cm ice depth at Station 3 (fast ice and 0.5 mg C m–2 d–1 for the bottom layer (20–57 cm ice depth. Additional calculations were performed for typical sea ice in the area in March using all ice types and a typical light spectrum, resulting in depth-integrated mean primary production rates of 34 and 5.6 mg C m–2 d–1 in surface ice and bottom ice, respectively. These calculated rates were compared to rates determined from 14C incorporation experiments with melted ice incubated in situ. The rate of the calculated photosynthesis and the rates measured in situ at Station 3 were lower than those calculated by the bio-optical algorithm for typical conditions in March in the Gulf of Finland by the bio-optical algorithm. Nevertheless, our study shows the applicability of bio-optics for estimating the photosynthesis of sea-ice algae.
Savini, Giacomo; Hoffer, Kenneth J.; Barboni, Piero; Balducci, Nicole; Schiano-Lomoriello, Domenico; Ducoli, Pietro
2017-01-01
Purpose To investigate the accuracy of a new optical biometer for intraocular lens (IOL) power calculation in eyes undergoing cataract surgery. Methods Consecutive eyes of patients undergoing cataract surgery with the same IOL model were enrolled in a prospective cohort study. Axial length (AL) and corneal power were measured with an optical biometer based on optical low-coherence interferometry and Placido-disc corneal topography. IOL power was calculated with the Hoffer Q, Holladay 1 and SRK/T formulas. For each formula the lens constant was optimized in retrospect in order to achieve a mean prediction error (PE) of zero (difference between the predicted and the postoperative refraction). Median absolute error (MedAE) and percentage of eyes with PE ±0.50 D were calculated. Results Seventy-four eyes of 74 cataract patients were enrolled. The MedAE was 0.25 D with all formulas. A PE within ±0.50 D was obtained in 89.04% of cases with the Hoffer Q and SRK/T formulas, and in 87.67% of cases with the Holladay 1 formula. Conclusions The optical biometer investigated in the present study provides accurate measurements for IOL power calculation. PMID:28231267
A revised calculational model for fission
Energy Technology Data Exchange (ETDEWEB)
Atchison, F.
1998-09-01
A semi-empirical parametrization has been developed to calculate the fission contribution to evaporative de-excitation of nuclei with a very wide range of charge, mass and excitation-energy and also the nuclear states of the scission products. The calculational model reproduces measured values (cross-sections, mass distributions, etc.) for a wide range of fissioning systems: Nuclei from Ta to Cf, interactions involving nucleons up to medium energy and light ions. (author)
Energy Technology Data Exchange (ETDEWEB)
Park, Jong Min; Park, So Yeon; Kim, Jung In; Kim, Jin Ho [Dept. of Radiation Oncology, Seoul National University Hospital, Seoul (Korea, Republic of); Wu, Hong Gyun [Dept. of Radiation Oncology, Seoul National University College of Medicine, Seoul (Korea, Republic of)
2015-10-15
Since those organs are small in volume, dose calculation for those organs seems to be more susceptible to the calculation grid size in the treatment planning system (TPS). Moreover, since they are highly radio-sensitive organs, especially eye lens, they should be considered carefully for radiotherapy. On the other hand, in the treatment of head and neck (H and N) cancer or brain tumor that generally involves radiation exposure to eye lens and optic apparatus, intensity modulated radiation therapy (IMRT) or volumetric modulated arc therapy (VMAT) techniques are frequently used because of the proximity of various radio-sensitive normal organs to the target volumes. Since IMRT and VMAT can deliver prescription dose to target volumes while minimizing dose to nearby organs at risk (OARs) by generating steep dose gradients near the target volumes, high dose gradient sometimes occurs near or at the eye lenses and optic apparatus. In this case, the effect of dose calculation resolution on the accuracy of calculated dose to eye lens and optic apparatus might be significant. Therefore, the effect of dose calculation grid size on the accuracy of calculated doses for each eye lens and optic apparatus was investigated in this study. If an inappropriate calculation resolution was applied for dose calculation of eye lens and optic apparatus, considerable errors can be occurred due to the volume averaging effect in high dose gradient region.
Precipitates/Salts Model Sensitivity Calculation
Energy Technology Data Exchange (ETDEWEB)
P. Mariner
2001-12-20
The objective and scope of this calculation is to assist Performance Assessment Operations and the Engineered Barrier System (EBS) Department in modeling the geochemical effects of evaporation on potential seepage waters within a potential repository drift. This work is developed and documented using procedure AP-3.12Q, ''Calculations'', in support of ''Technical Work Plan For Engineered Barrier System Department Modeling and Testing FY 02 Work Activities'' (BSC 2001a). The specific objective of this calculation is to examine the sensitivity and uncertainties of the Precipitates/Salts model. The Precipitates/Salts model is documented in an Analysis/Model Report (AMR), ''In-Drift Precipitates/Salts Analysis'' (BSC 2001b). The calculation in the current document examines the effects of starting water composition, mineral suppressions, and the fugacity of carbon dioxide (CO{sub 2}) on the chemical evolution of water in the drift.
Quantum plasmonics: from jellium models to ab initio calculations
Directory of Open Access Journals (Sweden)
Varas Alejandro
2016-08-01
Full Text Available Light-matter interaction in plasmonic nanostructures is often treated within the realm of classical optics. However, recent experimental findings show the need to go beyond the classical models to explain and predict the plasmonic response at the nanoscale. A prototypical system is a nanoparticle dimer, extensively studied using both classical and quantum prescriptions. However, only very recently, fully ab initio time-dependent density functional theory (TDDFT calculations of the optical response of these dimers have been carried out. Here, we review the recent work on the impact of the atomic structure on the optical properties of such systems. We show that TDDFT can be an invaluable tool to simulate the time evolution of plasmonic modes, providing fundamental understanding into the underlying microscopical mechanisms.
Calculating the electromagnetic characteristics of bifacial optical nanomaterials
Grahn, P; Kaivola, M
2013-01-01
We introduce a formalism that describes the interaction of light with bifacial optical nanomaterials. They are artificial noncentrosymmetric materials in which counter-propagating waves behave differently. We derive electromagnetic material parameters for uniaxial crystalline media in terms of the complex transmission and reflection coefficients of a single layer of the constituent nanoscatterers, which makes the numerical evaluation of these parameters very efficient. In addition, we present generalized Fresnel coefficients for such bifacial nanomaterials and investigate the fundamental role of higher-order electromagnetic multipoles on the bifaciality. We find that two counter-propagating waves in the material must experience the same refractive index, but they can have dramatically different wave impedances. The use of our model in practice is demonstrated with a particular example of a bifacial nanomaterial that exhibits a directional impedance matching to the surrounding medium.
Derkaoui, Z.; Kebbab, Z.; Miloua, R.; Benramdane, N.
2009-08-01
A new method for predicting optical characteristics of multilayer coatings based on calculated material properties is presented. This method combines the use of the full potential linear-augmented plane wave method (FP-LAPW) within the framework of the Density Functional Theory (DFT) and the optical matrix approach for modeling the multilayer assembly. The simulation process is applied to thin films of the II-VI semiconductors compounds. The optical constants of each thin film are determined by using the first principle calculations. Each layer is represented by the square Abeles matrix, including all necessary data in the calculation of the optical characteristics (as transmittance, reflectance and absorbance). The simulation of multilayer optical response includes the effect of thickness, light polarization and incident angle. The obtained results are helpful in the design of the multilayer systems with required properties.
Energy Technology Data Exchange (ETDEWEB)
Perlov, A. E-mail: alexander.perlov@cup.uni-muenchen.de; Chadov, S.; Ebert, H.; Chioncel, L.; Lichtenstein, A.I.; Katsnelson, M.I
2004-05-01
An approach for the calculation of the optical and magneto-optical properties of solids based on the one-particle Green function is introduced in the framework of the linear muffin-tin orbital (LMTO) method. The approach keeps all advantages of the more accurate Korringa-Kohn-Rostoker (KKR) scheme as the possibility to account for many-body effects in terms of the non-local energy-dependent self-energy but is numerically much more efficient. In particular an incorporation of the single-site self-energy coming from the dynamical mean-field theory (DMFT) is implemented. An application of the approach to bulk Ni and Fe showed rather good agreement with the experimental data, in contrast with the results of standard local spin density approximation (LSDA) computations.
Advanced modelling of optical coherence tomography systems
DEFF Research Database (Denmark)
Andersen, Peter E.; Thrane, L.; Yura, H.T.;
2004-01-01
Analytical and numerical models for describing and understanding the light propagation in samples imaged by optical coherence tomography (OCT) systems are presented. An analytical model for calculating the OCT signal based on the extended Huygens–Fresnel principle valid both for the single...... and multiple scattering regimes is reviewed. An advanced Monte Carlo model for calculating the OCT signal is also reviewed, and the validity of this model is shown through a mathematical proof based on the extended Huygens–Fresnel principle. Moreover, for the first time the model is verified experimentally....... From the analytical model, an algorithm for enhancing OCT images is developed; the so-called true-reflection algorithm in which the OCT signal may be corrected for the attenuation caused by scattering. For the first time, the algorithm is demonstrated by using the Monte Carlo model as a numerical...
Configuration mixing calculations in soluble models
Cambiaggio, M. C.; Plastino, A.; Szybisz, L.; Miller, H. G.
1983-07-01
Configuration mixing calculations have been performed in two quasi-spin models using basis states which are solutions of a particular set of Hartree-Fock equations. Each of these solutions, even those which do not correspond to the global minimum, is found to contain interesting physical information. Relatively good agreement with the exact lowest-lying states has been obtained. In particular, one obtains a better approximation to the ground state than that provided by Hartree-Fock.
Exciton scattering approach for optical spectra calculations in branched conjugated macromolecules
Li, Hao; Wu, Chao; Malinin, Sergey V.; Tretiak, Sergei; Chernyak, Vladimir Y.
2016-12-01
The exciton scattering (ES) technique is a multiscale approach based on the concept of a particle in a box and developed for efficient calculations of excited-state electronic structure and optical spectra in low-dimensional conjugated macromolecules. Within the ES method, electronic excitations in molecular structure are attributed to standing waves representing quantum quasi-particles (excitons), which reside on the graph whose edges and nodes stand for the molecular linear segments and vertices, respectively. Exciton propagation on the linear segments is characterized by the exciton dispersion, whereas exciton scattering at the branching centers is determined by the energy-dependent scattering matrices. Using these ES energetic parameters, the excitation energies are then found by solving a set of generalized "particle in a box" problems on the graph that represents the molecule. Similarly, unique energy-dependent ES dipolar parameters permit calculations of the corresponding oscillator strengths, thus, completing optical spectra modeling. Both the energetic and dipolar parameters can be extracted from quantum-chemical computations in small molecular fragments and tabulated in the ES library for further applications. Subsequently, spectroscopic modeling for any macrostructure within a considered molecular family could be performed with negligible numerical effort. We demonstrate the ES method application to molecular families of branched conjugated phenylacetylenes and ladder poly-para-phenylenes, as well as structures with electron donor and acceptor chemical substituents. Time-dependent density functional theory (TD-DFT) is used as a reference model for electronic structure. The ES calculations accurately reproduce the optical spectra compared to the reference quantum chemistry results, and make possible to predict spectra of complex macromolecules, where conventional electronic structure calculations are unfeasible.
Qi, Feng; Tavakol, Vahid; Ocket, Ilja; Xu, Peng; Schreurs, Dominique; Wang, Jinkuan; Nauwelaers, Bart
2010-01-01
Active millimeter wave imaging systems have become a promising candidate for indoor security applications and industrial inspection. However, there is a lack of simulation tools at the system level. We introduce and evaluate two modeling approaches that are applied to active millimeter wave imaging systems. The first approach originates in Fourier optics and concerns the calculation in the spatial frequency domain. The second approach is based on wave propagation and corresponds to calculation in the spatial domain. We compare the two approaches in the case of both rough and smooth objects and point out that the spatial frequency domain calculation may suffer from a large error in amplitude of 50% in the case of rough objects. The comparison demonstrates that the concepts of point-spread function and f-number should be applied with careful consideration in coherent millimeter wave imaging systems. In the case of indoor applications, the near-field effect should be considered, and this is included in the spatial domain calculation.
Optical-Microphysical Cirrus Model
Reichardt, J.; Reichardt, S.; Lin, R.-F.; Hess, M.; McGee, T. J.; Starr, D. O.
2008-01-01
A model is presented that permits the simulation of the optical properties of cirrus clouds as measured with depolarization Raman lidars. It comprises a one-dimensional cirrus model with explicit microphysics and an optical module that transforms the microphysical model output to cloud and particle optical properties. The optical model takes into account scattering by randomly oriented or horizontally aligned planar and columnar monocrystals and polycrystals. Key cloud properties such as the fraction of plate-like particles and the number of basic crystals per polycrystal are parameterized in terms of the ambient temperature, the nucleation temperature, or the mass of the particles. The optical-microphysical model is used to simulate the lidar measurement of a synoptically forced cirrostratus in a first case study. It turns out that a cirrus cloud consisting of only monocrystals in random orientation is too simple a model scenario to explain the observations. However, good agreement between simulation and observation is reached when the formation of polycrystals or the horizontal alignment of monocrystals is permitted. Moreover, the model results show that plate fraction and morphological complexity are best parameterized in terms of particle mass, or ambient temperature which indicates that the ambient conditions affect cirrus optical properties more than those during particle formation. Furthermore, the modeled profiles of particle shape and size are in excellent agreement with in situ and laboratory studies, i.e., (partly oriented) polycrystalline particles with mainly planar basic crystals in the cloud bottom layer, and monocrystals above, with the fraction of columns increasing and the shape and size of the particles changing from large thin plates and long columns to small, more isometric crystals from cloud center to top. The findings of this case study corroborate the microphysical interpretation of cirrus measurements with lidar as suggested previously.
Matrix model calculations beyond the spherical limit
Energy Technology Data Exchange (ETDEWEB)
Ambjoern, J. (Niels Bohr Institute, Copenhagen (Denmark)); Chekhov, L. (L.P.T.H.E., Universite Pierre et Marie Curie, 75 - Paris (France)); Kristjansen, C.F. (Niels Bohr Institute, Copenhagen (Denmark)); Makeenko, Yu. (Institute of Theoretical and Experimental Physics, Moscow (Russian Federation))
1993-08-30
We propose an improved iterative scheme for calculating higher genus contributions to the multi-loop (or multi-point) correlators and the partition function of the hermitian one matrix model. We present explicit results up to genus two. We develop a version which gives directly the result in the double scaling limit and present explicit results up to genus four. Using the latter version we prove that the hermitian and the complex matrix model are equivalent in the double scaling limit and that in this limit they are both equivalent to the Kontsevich model. We discuss how our results away from the double scaling limit are related to the structure of moduli space. (orig.)
Lin, Changyu; Djordjevic, Ivan B; Zou, Ding
2015-06-29
We propose a method to estimate the lower bound of achievable information rates (AIRs) of high speed orthogonal frequency-division multiplexing (OFDM) in spatial division multiplexing (SDM) optical long-haul transmission systems. The estimation of AIR is based on the forward recursion of multidimensional super-symbol efficient sliding-window Bahl-Cocke-Jelinek-Raviv (BCJR) algorithm. We consider most of the degradations of fiber links including nonlinear effects in few-mode fiber (FMF). This method does not consider the SDM as a simple multiplexer of independent data streams, but provides a super-symbol version for AIR calculation over spatial channels. This super-symbol version of AIR calculation algorithm, in principle, can be used for arbitrary multiple-input-multiple-output (MIMO)-SDM system with channel memory consideration. We illustrate this method by performing Monte Carlo simulations in a complete FMF model. Both channel model and algorithm for calculation of the AIRs are described in details. We also compare the AIRs results for QPSK/16QAM in both single mode fiber (SMF)- and FMF-based optical OFDM transmission.
Cost Calculation Model for Logistics Service Providers
Directory of Open Access Journals (Sweden)
Zoltán Bokor
2012-11-01
Full Text Available The exact calculation of logistics costs has become a real challenge in logistics and supply chain management. It is essential to gain reliable and accurate costing information to attain efficient resource allocation within the logistics service provider companies. Traditional costing approaches, however, may not be sufficient to reach this aim in case of complex and heterogeneous logistics service structures. So this paper intends to explore the ways of improving the cost calculation regimes of logistics service providers and show how to adopt the multi-level full cost allocation technique in logistics practice. After determining the methodological framework, a sample cost calculation scheme is developed and tested by using estimated input data. Based on the theoretical findings and the experiences of the pilot project it can be concluded that the improved costing model contributes to making logistics costing more accurate and transparent. Moreover, the relations between costs and performances also become more visible, which enhances the effectiveness of logistics planning and controlling significantly
Performance modeling of optical refrigerators
Energy Technology Data Exchange (ETDEWEB)
Mills, G.; Mord, A. [Ball Aerospace and Technologies Corp., Boulder, CO (United States). Cryogenic and Thermal Engineering
2006-02-15
Optical refrigeration using anti-Stokes fluorescence in solids has several advantages over more conventional techniques including low mass, low volume, low cost and no vibration. It also has the potential of allowing miniature cryocoolers on the scale of a few cubic centimeters. It has been the topic of analysis and experimental work by several organizations. In 2003, we demonstrated the first optical refrigerator. We have developed a comprehensive system-level performance model of optical refrigerators. Our current version models the refrigeration cycle based on the fluorescent material emission and absorption data at ambient and reduced temperature for the Ytterbium-ZBLAN glass (Yb:ZBLAN) cooling material. It also includes the heat transfer into the refrigerator cooling assembly due to radiation and conduction. In this paper, we report on modeling results which reveal the interplay between size, power input, and cooling load. This interplay results in practical size limitations using Yb:ZBLAN. (author)
VIBRATIONAL RAMAN OPTICAL-ACTIVITY CALCULATIONS USING LONDON ATOMIC ORBITALS
DEFF Research Database (Denmark)
Helgaker, T.; Ruud, K.; Bak, Keld L.
1994-01-01
Ab initio calculations of Raman differential intensities are presented at the self-consistent field (SCF) level of theory. The electric dipole-electric dipole, electric dipole-magnetic dipole and electric dipole-electric quadrupole polarizability tensors are calculated at the frequency of the inc...
Optical calculation of correlation filters for a robotic vision system
Knopp, Jerome
1989-01-01
A method is presented for designing optical correlation filters based on measuring three intensity patterns: the Fourier transform of a filter object, a reference wave and the interference pattern produced by the sum of the object transform and the reference. The method can produce a filter that is well matched to both the object, its transforming optical system and the spatial light modulator used in the correlator input plane. A computer simulation was presented to demonstrate the approach for the special case of a conventional binary phase-only filter. The simulation produced a workable filter with a sharp correlation peak.
A computer code for beam optics calculation--third order approximation
Institute of Scientific and Technical Information of China (English)
L(U) Jianqin; LI Jinhai
2006-01-01
To calculate the beam transport in the ion optical systems accurately, a beam dynamics computer program of third order approximation is developed. Many conventional optical elements are incorporated in the program. Particle distributions of uniform type or Gaussian type in the ( x, y, z ) 3D ellipses can be selected by the users. The optimization procedures are provided to make the calculations reasonable and fast. The calculated results can be graphically displayed on the computer monitor.
Socio-optics: optical knowledge applied in modeling social phenomena
Chisleag, Radu; Chisleag Losada, Ioana-Roxana
2011-05-01
The term "Socio-optics" (as a natural part of Socio-physics), is rather not found in literature or at Congresses. In Optics books, there are not made references to optical models applied to explain social phenomena, in spite of Optics relying on the duality particle-wave which seems convenient to model relationships among society and its members. The authors, who have developed a few models applied to explain social phenomena based on knowledge in Optics, along with a few other models applying, in Social Sciences, knowledge from other branches of Physics, give their own examples of such optical models, f. e., of relationships among social groups and their sub-groups, by using kowledge from partially coherent optical phenomena or to explain by tunnel effect, the apparently impossible penetration of social barriers by individuals. They consider that the term "Socio-optics" may come to life. There is mentioned the authors' expertise in stimulating Socio-optics approach by systematically asking students taken courses in Optics to find applications of the newly got Wave and Photon Optics knowledge, to model social and even everyday life phenomena, eventually engaging in such activities other possibly interested colleagues.
PAMOP: Petascale Atomic, Molecular and Optical Collision Calculations
McLaughlin, Brendan M; Pindzola, Michael S; Müller, Alfred
2015-01-01
Petaflop architectures are currently being utilized efficiently to perform large scale computations in Atomic, Molecular and Optical Collisions. We solve the Schr\\"odinger or Dirac equation for the appropriate collision problem using the R-matrix or R-matrix with pseudo-states approach. We briefly outline the parallel methodology used and implemented for the current suite of Breit-Pauli and DARC codes. In this report, various examples are shown from our theoretical results compared with experimental results obtained from Synchrotron Radiation facilities where the Cray architecture at HLRS is playing an integral part in our computational projects.
Tanifuji, T.
2016-03-01
Time-resolved multi-distance measurements are studied to retrieve absorption and reduced scattering coefficients of adult heads, which have enough depth sensitivity to determine the optical parameters in superficial tissues and brain separately. Measurements were performed by putting the injection and collection fibers on the left semi-sphere of the forehead, with the injection fiber placed toward the temporal region, and by moving the collection fiber between 10 and 60 mm from the central sulcus. It became clear that optical parameters of the forehead at all collection fibers were reasonably determined by selecting the appropriate visibility length of the geometrical head models, which is related to head surface curvature at each position.
Kumar, Ajay; Raghuwanshi, Sanjeev Kumar
2016-06-01
The optical switching activity is one of the most essential phenomena in the optical domain. The electro-optic effect-based switching phenomena are applicable to generate some effective combinational and sequential logic circuits. The processing of digital computational technique in the optical domain includes some considerable advantages of optical communication technology, e.g. immunity to electro-magnetic interferences, compact size, signal security, parallel computing and larger bandwidth. The paper describes some efficient technique to implement single bit magnitude comparator and 1's complement calculator using the concepts of electro-optic effect. The proposed techniques are simulated on the MATLAB software. However, the suitability of the techniques is verified using the highly reliable Opti-BPM software. It is interesting to analyze the circuits in order to specify some optimized device parameter in order to optimize some performance affecting parameters, e.g. crosstalk, extinction ratio, signal losses through the curved and straight waveguide sections.
Calculated Optical Properties of Dielectric Shell Coated Gold Nanorods
Institute of Scientific and Technical Information of China (English)
CAO Min; WANG Meng; GU Ning
2009-01-01
@@ Optical absorption spectra of dielectric shell coated gold nanorods are simulated using the discrete dipole ap-proximation method. The influence of the aspect ratio, shell thickness, dielectric constant of the shell, and surrounding medium on the longitudinal resonance mode is investigated. It is found that the coated dielectric shell does not affect the trend in the dependence of resonance position on the aspect ratio, while it broadens the resonant line width and reduces the sensitivity of plasmon resonance in response to changes of the surrounding medium. Furthermore, the difference of dielectric constants between the shell and surrounding medium plays an important role in determining the resonance position. The screening effect of the dielectric shell tends to be less apparent for a thicker shell thickness.
Bartschat, K.; Mceachran, R. P.; Stauffer, A. D.
1990-01-01
An optical potential method was applied to the calculation of positron scattering from the noble gases in order to determine the effect of open excitation channels on the shape of differential scattering cross sections.
Optical Coherence Tomography: Modeling and Applications
DEFF Research Database (Denmark)
Thrane, Lars
in previous theoretical models of OCT systems. It is demonstrated that the shower curtain effect is of utmost importance in the theoretical description of an OCT system. The analytical model, together with proper noise analysis of the OCT system, enables calculation of the SNR, where the optical properties...... geometry, i.e., reflection geometry, is developed. As in the new OCT model, multiple scattered photons has been taken into account together with multiple scattering effects. As an important result, a novel method of creating images based on measurements of the momentum width of the Wigner phase......An analytical model is presented that is able to describe the performance of OCT systems in both the single and multiple scattering regimes simultaneously. This model inherently includes the shower curtain effect, well-known for light propagation through the atmosphere. This effect has been omitted...
Wu, Su-Yong; Long, Xing-Wu; Yang, Kai-Yong
2009-09-01
To improve the current status of home multilayer optical coating design with low speed and poor efficiency when a large layer number occurs, the accurate calculation and fast realization of merit function’s gradient and Hesse matrix is pointed out. Based on the matrix method to calculate the spectral properties of multilayer optical coating, an analytic model is established theoretically. And the corresponding accurate and fast computation is successfully achieved by programming with Matlab. Theoretical and simulated results indicate that this model is mathematically strict and accurate, and its maximal precision can reach floating-point operations in the computer, with short time and fast speed. Thus it is very suitable to improve the optimal search speed and efficiency of local optimization methods based on the derivatives of merit function. It has outstanding performance in multilayer optical coating design with a large layer number.
Momentum-space optical potential SND elastic scattering calculations
Energy Technology Data Exchange (ETDEWEB)
Wolfe, D.H.; Hynes, M.V.; Picklesimer, A.; Tandy, P.C.; Thaler, R.M.
1983-01-01
Initial results are presented for proton-nucleus elastic scattering observables calculated with a newly developed microscopic momentum-space code. This is the first phase of a program to treat elastic and inelastic scattering consistently via an integral equation approach. A number of microscopic features which are often approximated or ignored are quite amenable to exact treatment within this approach, e.g. non-local effects in elastic scattering, and inelastic effects which are non-linear in the NN t-matrix and target densities but nevertheless confined to one participating nucleon. 3 references.
Momentum-space optical potential SND elastic scattering calculations
Wolfe, D. H.; Hynes, M. V.; Picklesimer, A.; Tandy, P. C.; Thaler, R. M.
1983-03-01
Initial results are presented for proton-nucleus elastic scattering observables calculated with a newly developed microscopic momentum-space code. This is the first phase of a program to treat elastic and inelastic scatterig consistently via an integral equation approach. A number of microscopic features which are often approximated or ignored are quite amenable to exact treatment within this approach, e.g. non-local effectss in elastic scattering, and inelastic effects which are non-linear in the NN t-matrix and target densities but nevertheless confined to one participating nucleon.
Symbolic modeling of high energy beam optics
Autin, Bruno
1999-01-01
A classical problem of computational physics consists of finding the minimum of a chi /sup 2/ like function of many variables. Powerful optimization algorithms have been developed but do not guarantee convergence towards an absolute minimum. Analytical methods can improve the insight into a physical problem but calculations quickly exceed the power of a human brain. There comes the interest of optical design of high energy particle accelerators. The physics background is sketched and emphasis is put on the methodology. In practice, algebraic models may not be precise enough but they usually provide excellent initial conditions for a final numerical optimization. (4 refs).
Optical Model and Cross Section Uncertainties
Energy Technology Data Exchange (ETDEWEB)
Herman,M.W.; Pigni, M.T.; Dietrich, F.S.; Oblozinsky, P.
2009-10-05
Distinct minima and maxima in the neutron total cross section uncertainties were observed in model calculations using spherical optical potential. We found this oscillating structure to be a general feature of quantum mechanical wave scattering. Specifically, we analyzed neutron interaction with 56Fe from 1 keV up to 65 MeV, and investigated physical origin of the minima.We discuss their potential importance for practical applications as well as the implications for the uncertainties in total and absorption cross sections.
Crystal Field and First Principle Calculation of Optical and Electronic Properties of ZnCr2O4 Spinel
Avram, N. M.; Brik, M. G.; Avram, C. N.; Gruia, A. S.
2011-10-01
In the present work we report on combined methods for calculation of optical energy levels scheme and electronic properties of antiferromagnetic spinel ZnCr2O4. The exchange charge model (ECM) was used to calculate the crystal field parameters (CFP) with taking into account the effects of the covalent bond formation between the Cr3+ and O2- ions. The calculated CFP values were used for diagonalization of the Cr3+ Hamiltonian in a complete basis set spanned by all wave functions of the LS terms of 3d3 electron configuration. Ab initio calculations (with the CRYSTAL09 computer program) of the density of states allowed evaluating contribution of each ion into the calculated bands. In addition, the spin-polarized calculations allowed for finding difference between densities of the spin-up and spin-down states of 6-fold coordinated Cr3+ ion. The obtained results are discussed and compared with experimental data.
Optical Turbulence Characterization at LAMOST Site: Observations and Models
Liu, L -Y; Yao, Y -Q; Vernin, J; Chadid, M; Wang, H -S; Yin, J; Wang, Y -P
2015-01-01
Atmospheric optical turbulence seriously limits the performance of high angular resolution instruments. An 8-night campaign of measurements was carried out at the LAMOST site in 2011, to characterize the optical turbulence. Two instruments were set up during the campaign: a Differential Image Motion Monitor (DIMM) used to measure the total atmospheric seeing, and a Single Star Scidar (SSS) to measure the vertical profiles of the turbulence C_n^2(h) and the horizontal wind velocity V(h). The optical turbulence parameters are also calculated with the Weather Research and Forecasting (WRF) model coupled with the Trinquet-Vernin model, which describes optical effects of atmospheric turbulence by using the local meteorological parameters. This paper presents assessment of the optical parameters involved in high angular resolution astronomy. Its includes seeing, isoplanatic angle, coherence time, coherence etendue, vertical profiles of optical turbulence intensity _n^2(h)$ and horizontal wind speed V(h). The median...
A novel model on dynamic resource allocation in optical networks
Institute of Scientific and Technical Information of China (English)
TANG Yong; RAO Min; LI Lei; CHEN Yu; JIANG Jianfeng; ZHANG Mingde; SUN Xiaohan
2005-01-01
A novel model on dynamic resource allocation in the WDM optical networks is proposed, basing on the integrated considerations of the impacts of transmission impairments and service classification on dynamic resource allocation in the optical layer.In this model, the priorities of optical connection requests are mapped into different thresholds of transmission impairments, and a uniform method which is adopted to evaluate the virtual wavelength path (VWP) candidates is defined. The Advanced Preferred Wavelength Sets Algorithm (A-PWS) and the heuristic Dynamic Min-Cost & Optical Virtual Wavelength Path Algorithm (DMC-OVWP) are presented addressing the routing and wavelength assignment (RWA) problem based on dynamic traffic and multi priorities in wavelength-routed optical networks. For a received optical connection request,DMC-OVWP is employed to calculate a list of the VWP candidates, and an appropriate VWP which matches the request's priority is picked up to establish the lightpath by analyzing the transmission qualities of the VWP candidates.
DEFF Research Database (Denmark)
Hedegård, Erik D.; Jensen, Frank; Kongsted, Jacob
2012-01-01
of the optical rotation to the basis set limits for nine small or medium sized molecules, using basis sets developed specifically for DFT and magnetic properties (aug-pcS-n series). We suggest that assignment of absolute configuration by comparisons between theoretical and experimental optical rotations may......Even for pure substances, the deduction of the absolute configuration is not always straightforward since there is no direct link between the magnitude and sign of the optical rotation and the absolute configuration. It would be very useful to use computations of the optical rotation to link...... experimentally measured optical rotations to an absolute configuration. Such electronic structure calculations of the optical rotation typically employ regular energy optimized basis sets from wave function theory, and especially the aug-cc-pVDZ basis set has been popular. Here, we have carried out extrapolation...
Calculation of the Spin-Dependent Optical Lattice in Rubidium Bose-Einstein Condensation
Institute of Scientific and Technical Information of China (English)
CAO Ming-Tao; HAN Liang; QI Yue-Rong; ZHANG Shou-Gang; GAO Hong; LI Fu-Li
2012-01-01
We provide a theoretical study to calculate the spin-dependent optical lattice with rubidium Bose-Einstein condensation (BEC) in a steady magnetic field.The optical dipole potential variation at different Zeeman levels are obtained.We also show that atoms can be transported in three dimensions by changing the polarization of the trapping field.An explanation of this transportation process in an atomic coordinate is presented.
Faruk Kaya; Ibrahim Koçak; Ali Aydin; Hakan Baybora; Koray Karadayi
2016-01-01
AIM:To compare the intraocular lens(IOL)power calculations and refractive outcomes obtained with a new optical biometer and standard ultrasonic biometer in phacoemulsification surgery.METHODS:Thirty-seven eyes of 37 cataract patients who underwent phacoemulsification with IOL implantation were included in this prospective comparative study. The same operator performed biometer measurements in eyes with cataract using a new optical biometer(Aladdin)and a standard ultrasonic biometer(Sonomed AB...
Uncertainty calculation in transport models and forecasts
DEFF Research Database (Denmark)
Manzo, Stefano; Prato, Carlo Giacomo
in a four-stage transport model related to different variable distributions (to be used in a Monte Carlo simulation procedure), assignment procedures and levels of congestion, at both the link and the network level. The analysis used as case study the Næstved model, referring to the Danish town of Næstved2...... the uncertainty propagation pattern over time specific for key model outputs becomes strategically important. 1 Manzo, S., Nielsen, O. A. & Prato, C. G. (2014). The Effects of uncertainty in speed-flow curve parameters on a large-scale model. Transportation Research Record, 1, 30-37. 2 Manzo, S., Nielsen, O. A...
All-electron versus pseudopotential calculation of optical properties: the case of GaAs
Energy Technology Data Exchange (ETDEWEB)
Monachesi, P.; Marini, A.; Onida, G.; Palummo, M.; Sole, R. del [Tor Vergata Univ., Rome (Italy). Dipt. di Fisica
2001-03-16
The reliability of the widespread practice of calculating the optical properties of solids using pseudo wavefunctions instead of the true electron wavefunctions has been tested in the case of bulk GaAs. Pseudopotential calculations of the imaginary part of the dielectric function - where the matrix elements of the momentum operator are calculated between pseudo wavefunctions - have been compared with all-electron full-potential linear muffin-tin orbital calculations where the true wavefunctions are used. No evidence has been found of differences due to the different sets of wavefunctions employed in the two approaches. (orig.)
Optical, elastic and thermal properties of ZB-AlN semiconductor from first-principle calculations
Kumar, V.; Singh, Bhanu P.; Chandra, Satish
2016-12-01
The optical, elastic and thermal properties of zincblende aluminium nitride have been studied. The refractive index, absorption coefficient, reflectivity, dielectric constant, extinction coefficient, and energy-loss spectrum have been calculated using the pseudo-potential method under density functional theory at different pressures. The heat capacity, Debye temperature and phonon frequencies have been calculated using CASTEP code at 0 GPa. The elastic stiffness constants, bulk modulus, Young's modulus, shear modulus and pressure derivatives of elastic constants have also been calculated. The calculated results are compared with the available experimental and theoretical data. Reasonably good agreement has been found between them.
Ab-initio calculations of electronic structure and optical properties of TiAl alloy
Hussain, Altaf; Sikandar Hayat, Sardar; Choudhry, M. A.
2011-05-01
The electronic structures and optical properties of TiAl intermetallic alloy system are studied by the first-principle orthogonalized linear combination of atomic orbitals method. Results on the band structure, total and partial density of states, localization index, effective atomic charges, and optical conductivity are presented and discussed in detail. Total density of states spectra reveal that (near the Fermi level) the majority of the contribution is from Ti-3d states. The effective charge calculations show an average charge transfer of 0.52 electrons from Ti to Al in primitive cell calculations of TiAl alloy. On the other hand, calculations using supercell approach reveal an average charge transfer of 0.48 electrons from Ti to Al. The localization index calculations, of primitive cell as well as of supercell, show the presence of relatively localized states even above the Fermi level for this alloy. The calculated optical conductivity spectra of TiAl alloy are rich in structures, showing the highest peak at 5.73 eV for supercell calculations. Calculations of the imaginary part of the linear dielectric function show a prominent peak at 5.71 eV and a plateau in the range 1.1-3.5 eV.
DEFF Research Database (Denmark)
Rindorf, Lars Henning; Mortensen, Asger
2006-01-01
We present a method for calculating the transmission spectra, dispersion, and time delay characteristics of optical-waveguide gratings based on Green's functions and Dyson's equation. Starting from the wave equation for transverse electric modes we show that the method can solve exactly both...... profile of the grating. Numerically, the method scales as O(N) where N is the number of points used to discretize the grating along the propagation axis. We consider optical fiber gratings although the method applies to all one-dimensional (1D) optical waveguide gratings including high-index contrast...
First-principles calculation of nonlinear optical responses by Wannier interpolation
Wang, Chong; Liu, Xiaoyu; Kang, Lei; Gu, Bing-Lin; Xu, Yong; Duan, Wenhui
2017-09-01
Various nonlinear optical (NLO) responses, like shift current and second harmonic generation (SHG), are revealed to be closely related to topological quantities involving the Berry connection and Berry curvature. First-principles prediction of NLO responses is of great importance to fundamental research and device design, but efficient computational methods are still lacking. The main challenge is that the calculations require a very dense k -point sampling that is computationally expensive and a proper treatment of the gauge problem for topological quantities. Here we present a Wannier interpolation method for first-principles calculation of NLO responses, which overcomes the challenge. This method interpolates physical quantities accurately for any desired k point with little computational cost and constructs a smooth gauge by the perturbation theory. To demonstrate the method, we study shift current of monolayer GeS and WS2 as well as SHG of bulk GaAs, getting good agreements with previous results. We show that the traditional sum rule method converges slowly with the number of bands, whereas the perturbation way does not. Moreover, our method is easily adapted to build tight-binding models for the following theoretical investigations. Last but not least, the method is compatible with most first-principles approaches, including density functional theory and beyond. With these advantages, Wannier interpolation is a promising method for first-principles studies of NLO phenomena.
Ab initio Calculations of the Linear and Nonlinear Optical Properties of Amino Acids
Energy Technology Data Exchange (ETDEWEB)
Tokarz, D; Tuer, A; Cisek, R; Krouglov, S; Barzda, V, E-mail: virgis.barzda@utoronto.ca [Department of Chemical and Physical Sciences, Department of Chemistry, Department of Physics, and Institute for Optical Sciences, University of Toronto, 3359 Mississauga Road North, Mississauga, ON L5L 1C6 (Canada)
2010-11-01
A number of proteins can assemble into chiral structures that display strong nonlinear optical activity. For instance, proteins such as myosin and collagen exhibit intense second harmonic generation (SHG). A large number of experimental studies on the SHG of proteins have been conducted; however few predictive models have been proposed that reliably relate the macroscopic SHG properties to the amino acids present in the peptidic chain. In this study, the linear polarizability ({alpha}), first ({beta}) and second hyperpolarizability ({gamma}) of all twenty amino acids was investigated by time-dependent Hartree-Fock calculations under physiological conditions. Ab initio calculations were performed using the GAMESSUS computational chemistry package. We have found that the aromatic amino acids give rise to the largest mean {alpha}, {beta} and {gamma} values. With this finding, we hope to apply this method to protein structures in order to understand how second harmonic signal is generated from individual amino acids, as well as, recognize how manipulation of the secondary structure of proteins might enhance SHG and third harmonic generation (THG).
Vercamer, Vincent; Hunault, Myrtille O. J. Y.; Lelong, Gérald; Haverkort, Maurits W.; Calas, Georges; Arai, Yusuke; Hijiya, Hiroyuki; Paulatto, Lorenzo; Brouder, Christian; Arrio, Marie-Anne; Juhin, Amélie
2016-12-01
Advanced semiempirical calculations have been performed to compute simultaneously optical absorption and K pre-edge x-ray absorption spectra of Fe2 + in four distinct site symmetries found in minerals. The four symmetries, i.e., a distorted octahedron, a distorted tetrahedron, a square planar site, and a trigonal bipyramidal site, are representative of the Fe2 + sites found in crystals and glasses. A particular attention has been paid to the definition of the p -d hybridization Hamiltonian which occurs for noncentrosymmetric symmetries in order to account for electric dipole transitions. For the different sites under study, an excellent agreement between calculations and experiments was found for both optical and x-ray absorption spectra, in particular in terms of relative intensities and energy positions of electronic transitions. To our knowledge, these are the first calculations of optical absorption spectra on Fe2 + placed in such diverse site symmetries, including centrosymmetric sites. The proposed theoretical model should help to interpret the features of both the optical absorption and the K pre-edge absorption spectra of 3 d transition metal ions and to go beyond the usual fingerprint interpretation.
Quantum biological channel modeling and capacity calculation.
Djordjevic, Ivan B
2012-12-10
Quantum mechanics has an important role in photosynthesis, magnetoreception, and evolution. There were many attempts in an effort to explain the structure of genetic code and transfer of information from DNA to protein by using the concepts of quantum mechanics. The existing biological quantum channel models are not sufficiently general to incorporate all relevant contributions responsible for imperfect protein synthesis. Moreover, the problem of determination of quantum biological channel capacity is still an open problem. To solve these problems, we construct the operator-sum representation of biological channel based on codon basekets (basis vectors), and determine the quantum channel model suitable for study of the quantum biological channel capacity and beyond. The transcription process, DNA point mutations, insertions, deletions, and translation are interpreted as the quantum noise processes. The various types of quantum errors are classified into several broad categories: (i) storage errors that occur in DNA itself as it represents an imperfect storage of genetic information, (ii) replication errors introduced during DNA replication process, (iii) transcription errors introduced during DNA to mRNA transcription, and (iv) translation errors introduced during the translation process. By using this model, we determine the biological quantum channel capacity and compare it against corresponding classical biological channel capacity. We demonstrate that the quantum biological channel capacity is higher than the classical one, for a coherent quantum channel model, suggesting that quantum effects have an important role in biological systems. The proposed model is of crucial importance towards future study of quantum DNA error correction, developing quantum mechanical model of aging, developing the quantum mechanical models for tumors/cancer, and study of intracellular dynamics in general.
Quantum Biological Channel Modeling and Capacity Calculation
Directory of Open Access Journals (Sweden)
Ivan B. Djordjevic
2012-12-01
Full Text Available Quantum mechanics has an important role in photosynthesis, magnetoreception, and evolution. There were many attempts in an effort to explain the structure of genetic code and transfer of information from DNA to protein by using the concepts of quantum mechanics. The existing biological quantum channel models are not sufficiently general to incorporate all relevant contributions responsible for imperfect protein synthesis. Moreover, the problem of determination of quantum biological channel capacity is still an open problem. To solve these problems, we construct the operator-sum representation of biological channel based on codon basekets (basis vectors, and determine the quantum channel model suitable for study of the quantum biological channel capacity and beyond. The transcription process, DNA point mutations, insertions, deletions, and translation are interpreted as the quantum noise processes. The various types of quantum errors are classified into several broad categories: (i storage errors that occur in DNA itself as it represents an imperfect storage of genetic information, (ii replication errors introduced during DNA replication process, (iii transcription errors introduced during DNA to mRNA transcription, and (iv translation errors introduced during the translation process. By using this model, we determine the biological quantum channel capacity and compare it against corresponding classical biological channel capacity. We demonstrate that the quantum biological channel capacity is higher than the classical one, for a coherent quantum channel model, suggesting that quantum effects have an important role in biological systems. The proposed model is of crucial importance towards future study of quantum DNA error correction, developing quantum mechanical model of aging, developing the quantum mechanical models for tumors/cancer, and study of intracellular dynamics in general.
Milky Way Mass Models for Orbit Calculations
Irrgang, Andreas; Tucker, Evan; Schiefelbein, Lucas
2013-01-01
Studying the trajectories of objects like stars, globular clusters or satellite galaxies in the Milky Way allows to trace the dark matter halo but requires reliable models of its gravitational potential. Realistic, yet simple and fully analytical models have already been presented in the past. However, improved as well as new observational constraints have become available in the meantime calling for a recalibration of the respective model parameters. Three widely used model potentials are revisited. By a simultaneous least-squared fit to the observed rotation curve, in-plane proper motion of Sgr A*, local mass/surface density and the velocity dispersion in Baade's window, parameters of the potentials are brought up-to-date. The mass at large radii - and thus in particular that of the dark matter halo - is hereby constrained by imposing that the most extreme halo blue horizontal-branch star known has to be bound to the Milky Way. The Galactic mass models are tuned to yield a very good match to recent observat...
Renormalization-group calculation of excitation properties for impurity models
Yoshida, M.; Whitaker, M. A.; Oliveira, L. N.
1990-05-01
The renormalization-group method developed by Wilson to calculate thermodynamical properties of dilute magnetic alloys is generalized to allow the calculation of dynamical properties of many-body impurity Hamiltonians. As a simple illustration, the impurity spectral density for the resonant-level model (i.e., the U=0 Anderson model) is computed. As a second illustration, for the same model, the longitudinal relaxation rate for a nuclear spin coupled to the impurity is calculated as a function of temperature.
Detailed opacity calculations for stellar models
Pain, Jean-Christophe; Gilleron, Franck
2016-10-01
We present a state of the art of precise spectral opacity calculations illustrated by stellar applications. The essential role of laboratory experiments to check the quality of the computed data is underlined. We review some X-ray and XUV laser and Z-pinch photo-absorption measurements as well as X-ray emission spectroscopy experiments of hot dense plasmas produced by ultra-high-intensity laser interaction. The measured spectra are systematically compared with the fine-structure opacity code SCO-RCG. Focus is put on iron, due to its crucial role in the understanding of asteroseismic observations of Beta Cephei-type and Slowly Pulsating B stars, as well as in the Sun. For instance, in Beta Cephei-type stars (which should not be confused with Cepheid variables), the iron-group opacity peak excites acoustic modes through the kappa-mechanism. A particular attention is paid to the higher-than-predicted iron opacity measured on Sandia's Z facility at solar interior conditions (boundary of the convective zone). We discuss some theoretical aspects such as orbital relaxation, electron collisional broadening, ionic Stark effect, oscillator-strength sum rules, photo-ionization, or the ``filling-the-gap'' effect of highly excited states.
Model calculation of thermal conductivity in antiferromagnets
Energy Technology Data Exchange (ETDEWEB)
Mikhail, I.F.I., E-mail: ifi_mikhail@hotmail.com; Ismail, I.M.M.; Ameen, M.
2015-11-01
A theoretical study is given of thermal conductivity in antiferromagnetic materials. The study has the advantage that the three-phonon interactions as well as the magnon phonon interactions have been represented by model operators that preserve the important properties of the exact collision operators. A new expression for thermal conductivity has been derived that involves the same terms obtained in our previous work in addition to two new terms. These two terms represent the conservation and quasi-conservation of wavevector that occur in the three-phonon Normal and Umklapp processes respectively. They gave appreciable contributions to the thermal conductivity and have led to an excellent quantitative agreement with the experimental measurements of the antiferromagnet FeCl{sub 2}. - Highlights: • The Boltzmann equations of phonons and magnons in antiferromagnets have been studied. • Model operators have been used to represent the magnon–phonon and three-phonon interactions. • The models possess the same important properties as the exact operators. • A new expression for the thermal conductivity has been derived. • The results showed a good quantitative agreement with the experimental data of FeCl{sub 2}.
First-Principles Calculation of the Optical Properties of an Amphiphilic Cyanine Dye Aggregate
Haverkort, Frank; Stradomska, Anna; Vries, Alex H. de; Knoester, Jasper
2014-01-01
Using a first-principles approach, we calculate electronic and optical properties of molecular aggregates of the dye amphi-pseudoisocyanine, whose structures we obtained from molecular dynamics (MD) simulations of the self-aggregation process. Using quantum chemistry methods, we translate the struct
DEFF Research Database (Denmark)
Svendsen, Christian; Mortensen, O. Sonnich; Henriksen, Niels Engholm
1996-01-01
Time-dependent recursion relationships are derived for optical absorption and resonance Raman correlators in the multidimensional harmonic case using a second-quantization formalism. Furthermore, a procedure is given for the calculation of correlators involving a general analytic coordinate depen...... dependence of the transition dipole moment....
Optical constants and nonlinear calculations of fluorescein/FTO thin film optical system
Zahran, H. Y.; Iqbal, Javed; Yahia, I. S.
2016-11-01
The organic thin films of fluorescein dye were deposited on fluorine-doped tin oxide glass substrate by using low-cost spin coating technique. The surface of the deposited film was characterized by using AFM and X-ray diffraction spectroscopy, which shows that the film is uniform and amorphous. The spectrophotometric study was carried out at the wavelength range of 300-2500 nm. The spectral dependences of the linear refractive index and absorption index were found to decrease as the wavelength was increased. Tauc's plot study revealed that the film shows the direct transition and energy band gap values were found 1.75 eV and 3.55 eV for the thin film and the substrate, respectively. Optical constants were found nearly the same in the higher energy domain (1.0-4.5 eV). Spectroscopic method was employed to study the nonlinear optical susceptibility χ (3). The deposited thin film is a promising optical system for new generation of optoelectronics.
Modeling, fabrication and high power optical characterization of plasmonic waveguides
DEFF Research Database (Denmark)
Lavrinenko, Andrei; Lysenko, Oleg
2015-01-01
This paper describes modeling, fabrication and high power optical characterization of thin gold films embedded in silicon dioxide. The propagation vector of surface plasmon polaritons has been calculated by the effective index method for the wavelength range of 750-1700 nm and film thickness of 1...
Optical models of the molecular atmosphere
Zuev, V. E.; Makushkin, Y. S.; Mitsel, A. A.; Ponomarev, Y. N.; Rudenko, V. P.; Firsov, K. M.
1986-01-01
The use of optical and laser methods for performing atmospheric investigations has stimulated the development of the optical models of the atmosphere. The principles of constructing the optical models of molecular atmosphere for radiation with different spectral composition (wideband, narrowband, and monochromatic) are considered in the case of linear and nonlinear absorptions. The example of the development of a system which provides for the modeling of the processes of optical-wave energy transfer in the atmosphere is presented. Its physical foundations, structure, programming software, and functioning were considered.
Optical Propagation Modeling for the National Ignition Facility
Energy Technology Data Exchange (ETDEWEB)
Williams, W H; Auerbach, J M; Henesian, M A; Jancaitis, K S; Manes, K R; Mehta, N C; Orth, C D; Sacks, R A; Shaw, M J; Widmayer, C C
2004-01-12
Optical propagation modeling of the National Ignition Facility has been utilized extensively from conceptual design several years ago through to early operations today. In practice we routinely (for every shot) model beam propagation starting from the waveform generator through to the target. This includes the regenerative amplifier, the 4-pass rod amplifier, and the large slab amplifiers. Such models have been improved over time to include details such as distances between components, gain profiles in the laser slabs and rods, transient optical distortions due to the flashlamp heating of laser slabs, measured transmitted and reflected wavefronts for all large optics, the adaptive optic feedback loop, and the frequency converter. These calculations allow nearfield and farfield predictions in good agreement with measurements.
Band Structure and Optical Properties of Kesterite Type Compounds: first principle calculations
Palaz, S.; Unver, H.; Ugur, G.; Mamedov, A. M.; Ozbay, E.
2017-02-01
In present work, our research is mainly focused on the electronic structures, optical and magnetic properties of Cu2FeSnZ4 (Z = S, Se) compounds by using ab initio calculations within the generalized gradient approximation (GGA). The calculations are performed by using the Vienna ab-initio simulation package (VASP) based on the density functional theory. The band structure of the Cu2FeSnZ4 ( Z = S, Se) compounds for majority spin (spin-up) and minority spin (spin-down) were calculated. It is seen that for these compounds, the majority spin states cross the Fermi level and thus have the metallic character, while the minority spin states open the band gaps around the Fermi level and thus have the narrow-band semiconducting nature. For better understanding of the electronic states, the total and partial density of states were calculated, too. The real and imaginary parts of dielectric functions and hence the optical functions such as energy-loss function, the effective number of valance electrons and the effective optical dielectric constant for Cu2FeSnZ4 (Z = S, Se) compounds were also calculated.
Optical response of metallic and insulating VO{sub 2} calculated with the LDA approach
Energy Technology Data Exchange (ETDEWEB)
Mossanek, R J O; Abbate, M [Departamento de Fisica, Universidade Federal do Parana, Caixa Postal 19081, 81531-990 Curitiba PR (Brazil)
2007-08-29
We calculated the optical response of metallic and insulating VO{sub 2} using the local density approximation (LDA) approach. The band structure calculation was based on the full-potential linear-muffin-tin method. The imaginary part of the dielectric function {epsilon}{sub 2}({omega}) is related to the different optical transitions. The Drude tail in the calculation of the metallic phase corresponds to intraband d-d transitions. The calculation in the insulating phase is characterized by the transitions to the d{sub parallel}* band. The low-frequency features, 0.0-5.0 eV, correspond to V 3d-V 3d transitions, whereas the high-frequency structures, 5.0-12 eV, are related to O 2p-V 3d transitions. The calculation helps to explain the imaginary part of the dielectric function {epsilon}{sub 2}({omega}), as well as the electron-energy-loss and reflectance spectra. The results reproduce not only the energy position and relative intensity of the features in the spectra, but also the main changes across the metal-insulator transition and the polarization dependence. The main difference is a shift of about 0.6 eV in the calculation of the insulating phase. This discrepancy arises because the LDA calculation underestimates the value of the band gap.
Shell model calculations of 109Sb in the sdgh shell
Dikmen, E.; Novoselsky, A.; Vallieres, M.
2001-12-01
The energy spectra of the antimony isotope 109Sb in the sdgh shell are calculated in the nuclear shell model approach by using the CD-Bonn nucleon-nucleon interaction. The modified Drexel University parallel shell model code (DUPSM) was used for the calculations with maximum Hamiltonian dimension of 762 253 of 5.14% sparsity. The energy levels are compared to the recent experimental results. The calculations were done on the Cyborg Parallel Cluster System at Drexel University.
[Calculation of parameters in forest evapotranspiration model].
Wang, Anzhi; Pei, Tiefan
2003-12-01
Forest evapotranspiration is an important component not only in water balance, but also in energy balance. It is a great demand for the development of forest hydrology and forest meteorology to simulate the forest evapotranspiration accurately, which is also a theoretical basis for the management and utilization of water resources and forest ecosystem. Taking the broadleaved Korean pine forest on Changbai Mountain as an example, this paper constructed a mechanism model for estimating forest evapotranspiration, based on the aerodynamic principle and energy balance equation. Using the data measured by the Routine Meteorological Measurement System and Open-Path Eddy Covariance Measurement System mounted on the tower in the broadleaved Korean pine forest, the parameters displacement height d, stability functions for momentum phi m, and stability functions for heat phi h were ascertained. The displacement height of the study site was equal to 17.8 m, near to the mean canopy height, and the functions of phi m and phi h changing with gradient Richarson number R i were constructed.
Swartjes F; ECO
2003-01-01
Twenty scenarios, differing with respect to land use, soil type and contaminant, formed the basis for calculating human exposure from soil contaminants with the use of models contributed by seven European countries (one model per country). Here, the human exposures to children and children
Optical Performance Modeling of FUSE Telescope Mirror
Saha, Timo T.; Ohl, Raymond G.; Friedman, Scott D.; Moos, H. Warren
2000-01-01
We describe the Metrology Data Processor (METDAT), the Optical Surface Analysis Code (OSAC), and their application to the image evaluation of the Far Ultraviolet Spectroscopic Explorer (FUSE) mirrors. The FUSE instrument - designed and developed by the Johns Hopkins University and launched in June 1999 is an astrophysics satellite which provides high resolution spectra (lambda/Delta(lambda) = 20,000 - 25,000) in the wavelength region from 90.5 to 118.7 nm The FUSE instrument is comprised of four co-aligned, normal incidence, off-axis parabolic mirrors, four Rowland circle spectrograph channels with holographic gratings, and delay line microchannel plate detectors. The OSAC code provides a comprehensive analysis of optical system performance, including the effects of optical surface misalignments, low spatial frequency deformations described by discrete polynomial terms, mid- and high-spatial frequency deformations (surface roughness), and diffraction due to the finite size of the aperture. Both normal incidence (traditionally infrared, visible, and near ultraviolet mirror systems) and grazing incidence (x-ray mirror systems) systems can be analyzed. The code also properly accounts for reflectance losses on the mirror surfaces. Low frequency surface errors are described in OSAC by using Zernike polynomials for normal incidence mirrors and Legendre-Fourier polynomials for grazing incidence mirrors. The scatter analysis of the mirror is based on scalar scatter theory. The program accepts simple autocovariance (ACV) function models or power spectral density (PSD) models derived from mirror surface metrology data as input to the scatter calculation. The end product of the program is a user-defined pixel array containing the system Point Spread Function (PSF). The METDAT routine is used in conjunction with the OSAC program. This code reads in laboratory metrology data in a normalized format. The code then fits the data using Zernike polynomials for normal incidence
Fontanot, Fabio; Silva, Laura; Monaco, Pierluigi; Skibba, Ramin; 10.1111/j.1365-2966.2008.14126.x
2009-01-01
The treatment of dust attenuation is crucial in order to compare the predictions of galaxy formation models with multiwavelength observations. Most past studies have either used simple analytic prescriptions or else full radiative transfer (RT) calculations. Here, we couple star formation histories and morphologies predicted by the semi-analytic galaxy formation model MORGANA with RT calculations from the spectrophotometric and dust code GRASIL to create a library of galaxy SEDs from the UV/optical through the far Infrared, and compare the predictions of the RT calculations with analytic prescriptions. We consider a low and high redshift sample, as well as an additional library constructed with empirical, non-cosmological star formation histories and simple (pure bulge or disc) morphologies. Based on these libraries, we derive fitting formulae for the effective dust optical depth as a function of galaxy physical properties such as metallicity, gas mass, and radius. We show that such fitting formulae can predi...
A methodology for constructing the calculation model of scientific spreadsheets
Vos, de, Ans; Wielemaker, J.; Schreiber, G.; Wielinga, B.; Top, J.L.
2015-01-01
Spreadsheets models are frequently used by scientists to analyze research data. These models are typically described in a paper or a report, which serves as single source of information on the underlying research project. As the calculation workflow in these models is not made explicit, readers are not able to fully understand how the research results are calculated, and trace them back to the underlying spreadsheets. This paper proposes a methodology for semi-automatically deriving the calcu...
Modeling huge sound sources in a room acoustical calculation program
DEFF Research Database (Denmark)
Christensen, Claus Lynge
1999-01-01
A room acoustical model capable of modeling point sources, line sources, and surface sources is presented. Line and surface sources are modeled using a special ray-tracing algorithm detecting the radiation pattern of the surfaces of the room. Point sources are modeled using a hybrid calculation...... method combining this ray-tracing method with image source modeling. With these three source types it is possible to model huge and complex sound sources in industrial environments. Compared to a calculation with only point sources, the use of extended sound sources is shown to improve the agreement...
Artificial Neural Network Model for Optical Fiber Direction Coupler Design
Institute of Scientific and Technical Information of China (English)
李九生; 鲍振武
2004-01-01
A new approach to the design of the optical fiber direction coupler by using neural network is proposed. To train the artificial neural network,the coupling length is defined as the input sample, and the coupling ratio is defined as the output sample. Compared with the numerical value calculation of the theoretical formula, the error of the neural network model output is 1% less.Then, through the model, to design a broadband or a single wavelength optical fiber direction coupler becomes easy. The method is proved to be reliable, accurate and time-saving. So it is promising in the field of both investigation and application.
Modeling Large sound sources in a room acoustical calculation program
DEFF Research Database (Denmark)
Christensen, Claus Lynge
1999-01-01
A room acoustical model capable of modelling point, line and surface sources is presented. Line and surface sources are modelled using a special ray-tracing algorithm detecting the radiation pattern of the surfaces in the room. Point sources are modelled using a hybrid calculation method combining...... this ray-tracing method with Image source modelling. With these three source types, it is possible to model large and complex sound sources in workrooms....
Modeling Large sound sources in a room acoustical calculation program
DEFF Research Database (Denmark)
Christensen, Claus Lynge
1999-01-01
A room acoustical model capable of modelling point, line and surface sources is presented. Line and surface sources are modelled using a special ray-tracing algorithm detecting the radiation pattern of the surfaces in the room. Point sources are modelled using a hybrid calculation method combining...... this ray-tracing method with Image source modelling. With these three source types, it is possible to model large and complex sound sources in workrooms....
Campbell, David L.; Watts, Raymond D.
1978-01-01
Program listing, instructions, and example problems are given for 12 programs for the interpretation of geophysical data, for use on Hewlett-Packard models 67 and 97 programmable hand-held calculators. These are (1) gravity anomaly over 2D prism with = 9 vertices--Talwani method; (2) magnetic anomaly (?T, ?V, or ?H) over 2D prism with = 8 vertices?Talwani method; (3) total-field magnetic anomaly profile over thick sheet/thin dike; (4) single dipping seismic refractor--interpretation and design; (5) = 4 dipping seismic refractors--interpretation; (6) = 4 dipping seismic refractors?design; (7) vertical electrical sounding over = 10 horizontal layers--Schlumberger or Wenner forward calculation; (8) vertical electric sounding: Dar Zarrouk calculations; (9) magnetotelluric planewave apparent conductivity and phase angle over = 9 horizontal layers--forward calculation; (10) petrophysics: a.c. electrical parameters; (11) petrophysics: elastic constants; (12) digital convolution with = 10-1ength filter.
Time-domain model of quantum-dot semiconductor optical amplifiers for wideband optical signals.
Puris, D; Schmidt-Langhorst, C; Lüdge, K; Majer, N; Schöll, E; Petermann, K
2012-11-19
We present a novel theoretical time-domain model for a quantum dot semiconductor optical amplifier, that allows to simulate subpicosecond pulse propagation including power-based and phase-based effects. Static results including amplified spontaneous emission spectra, continuous wave amplification, and four-wave mixing experiments in addition to dynamic pump-probe simulations are presented for different injection currents. The model uses digital filters to describe the frequency dependent gain and microscopically calculated carrier-carrier scattering rates for the interband carrier dynamics. It can be used to calculate the propagation of multiple signals with different wavelengths or one wideband signal with high bitrate.
Directory of Open Access Journals (Sweden)
Yajie Jiang
2015-06-01
Full Text Available The optical properties of perovskites at ambient temperatures are important both to the design of optimised solar cells as well as in other areas such as the refinement of electronic band structure calculations. Limited previous information on the optical modelling has been published. The experimental fitting parameters for optical constants of CH3NH3PbI3−xClx and CH3NH3PbI3 perovskite films are reported at 297 K as determined by detailed analysis of reflectance and transmittance data. The data in this study is related to the research article “Room temperature optical properties of organic–inorganic lead halide perovskites” in Solar Energy Materials & Solar Cells [1].
Innovative Product Design Based on Customer Requirement Weight Calculation Model
Institute of Scientific and Technical Information of China (English)
Chen-Guang Guo; Yong-Xian Liu; Shou-Ming Hou; Wei Wang
2010-01-01
In the processes of product innovation and design, it is important for the designers to find and capture customer's focus through customer requirement weight calculation and ranking. Based on the fuzzy set theory and Euclidean space distance, this paper puts forward a method for customer requirement weight calculation called Euclidean space distances weighting ranking method. This method is used in the fuzzy analytic hierarchy process that satisfies the additive consistent fuzzy matrix. A model for the weight calculation steps is constructed;meanwhile, a product innovation design module on the basis of the customer requirement weight calculation model is developed. Finally, combined with the instance of titanium sponge production, the customer requirement weight calculation model is validated. By the innovation design module, the structure of the titanium sponge reactor has been improved and made innovative.
AB INITIO CALCULATION OF THE ELASTIC AND OPTICAL PROPERTIES OF AL3SC COMPOUND
Institute of Scientific and Technical Information of China (English)
M. Song; D.H. Xiao
2007-01-01
The ab initio method has been performed to explore the elastic and optical properties of Al3Sccompound, based on a plane wave pseudopotential method. It can be seen that the calculatedequilibrium lattice parameter and elastic constants are in reasonable agreement with the previousexperimental data. The elastic constants satisfy the requirement for mechanical stability in the cubicstructure of the Al3Sc compound. The optical property calculations show that a strong absorptivepeak exists from 0-15eV and a relative small absorptive peak exists around 30eV. The form iscaused by the optical transitions between high s, p, and d bands, and the latter results from theoptical transitions from high s, p, and d bands to the low 2p band.
Energy Technology Data Exchange (ETDEWEB)
Liu, X.X.; Liu, L.Z. [Key Laboratory of Modern Acoustics, MOE, Institute of Acoustics and Collaborative Innovation Center of Advanced Microstructures, National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Wu, X.L., E-mail: hkxlwu@nju.edu.cn [Key Laboratory of Modern Acoustics, MOE, Institute of Acoustics and Collaborative Innovation Center of Advanced Microstructures, National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Department of Physics, NingBo University, NingBo 315301 (China); Chu, Paul K. [Department of Physics and Materials Science, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong (China)
2015-07-03
The defect states and optical absorption enhancement induced by twin boundaries in silicon are investigated by first-principle calculation. The defect states in the forbidden bands are identified and based on the established electronic structures, the dielectric functions and absorption coefficients are derived. An important result of our calculations is that visible light absorption by the twinning configuration is enhanced significantly, indicating that twinning structures possibly play an important role in silicon-based photovoltaic devices. - Highlights: • Defect states and optical absorption enhancement induced by twin boundaries in silicon are investigated theoretically. • Dielectric functions and absorption coefficients are derived. • Enhanced visible light absorption by the twinning configuration is demonstrated. • Twinning structures play an important role in silicon-based photovoltaic devices.
Synthesis, characterization and DFT calculations of electronic and optical properties of YbPO4
Khadraoui, Z.; Horchani-Naifer, K.; Ferhi, M.; Ferid, M.
2015-08-01
YbPO4 crystals were synthesized by solid-state reaction and characterized by X-ray diffraction, infrared and Raman spectroscopies. The electronic structure and optical properties of YbPO4 such as the energy band structures, density of states and chemical bonds were calculated with the Density Functional Theory (DFT) for the first time. We present a combination of the GGA and the LDA + U approaches in order to obtain appropriate results due to the strong Coulomb repulsion between the highly localized 4f electrons of rare earth atoms. The linear photon-energy-dependent dielectric functions, conductivity and some optical constants such as refractive index, reflectivity and absorption coefficients were determined. The calculated total and partial densities of states indicate that the top of valance band is built upon O-2p states with P-3p states via σ (P-O) interactions, and the conduction bands mostly originate from Yb-5d states.
First principles electron-correlated calculations of optical absorption in magnesium clusters
Shinde, Ravindra
2015-01-01
In this paper we report the calculations of linear optical absorption spectra of various isomers of magnesium clusters Mg$_{n}$ (n=2--5) involving valence transitions, performed using the large-scale all-electron configuration interaction (CI) methodology. First, geometries of several low-lying isomers of each cluster were optimized at the coupled-cluster singles doubles (CCSD) level of theory. These geometries were subsequently employed to perform ground and excited state calculations on these systems using the multi-reference singles-doubles configuration-interaction (MRSDCI) approach, which includes electron correlation effects at a sophisticated level. Resultant CI wave functions were used to compute the optical absorption spectra within the electric-dipole approximation. Our results on magnesium dimer (Mg$_{2}$) isomer are in excellent agreement with the experiments as far as oscillator strengths, and excitation energies are concerned. Owing to a better description of electron-correlation effects, these ...
[Calculation and analysis of optical transitions of Pr3+ ions in fluoride glass].
Kang, Dong-guo; Chen, Xiao-bo; Li, Song; Cui, Jian-sheng; Cai, Qing; Yu, Bao-Ting
2007-01-01
Intensity parameters of Pr3+ in ZBLAN glass were calculated using Judd-Ofelt(J-O) theory with absorption spectrum measurement. The anomalous behavior of Pr3+ was discussed using J-O theory. Base on the intensity parameters, the optical parameters such as spontaneous emission rate, branching ratio, and integrated emission cross section etc were predicted. The future of the glass as a laser material was discussed, and the probability of photon avalanche in the material was also analysed.
Calculation of Al-Zn diagram from central atoms model
Institute of Scientific and Technical Information of China (English)
无
1999-01-01
A slightly modified central atoms model was proposed. The probabilities of various clusters with the central atoms and their nearest neighboring shells can be calculated neglecting the assumption of the param eter of energy in the central atoms model in proportion to the number of other atoms i (referred with the central atom). A parameter Pα is proposed in this model, which equals to reciprocal of activity coefficient of a component, therefore, the new model can be understood easily. By this model, the Al-Zn phase diagram and its thermodynamic properties were calculated, the results coincide with the experimental data.
Model of computation for Fourier optical processors
Naughton, Thomas J.
2000-05-01
We present a novel and simple theoretical model of computation that captures what we believe are the most important characteristics of an optical Fourier transform processor. We use this abstract model to reason about the computational properties of the physical systems it describes. We define a grammar for our model's instruction language, and use it to write algorithms for well-known filtering and correlation techniques. We also suggest suitable computational complexity measures that could be used to analyze any coherent optical information processing technique, described with the language, for efficiency. Our choice of instruction language allows us to argue that algorithms describable with this model should have optical implementations that do not require a digital electronic computer to act as a master unit. Through simulation of a well known model of computation from computer theory we investigate the general-purpose capabilities of analog optical processors.
Reinscheid, F.; Reinscheid, U. M.
2016-01-01
The complete series of menthol isomers and their corresponding amino derivatives (base and protonated/HCl forms), were investigated using experimental and theoretical data. Our study focused on the conformational and configurational analysis, and revealed that experimental data should be used in combination with calculated data. Furthermore, even in the case of the highly studied member, menthol, discrepancies were found among previously published literature values. We show that the correct determination of the population mix is a must for the correct prediction of the absolute configuration (AC) of neoisomenthol. The neoiso forms are of special interest since a number of structural inconsistences can be found in the literature. We present a stringent proof of the AC of neoisomenthol based on literature information. To the best of our knowledge, the AC of neoisomenthylamine is for the first time shown using experimental and calculated optical rotation data. A correction of a series of publications containing an important error in the assignment of (+)-menthylamine (correct: (+)-neomenthylamine) is presented. With 26 data pairs (experimental versus calculated) of optical rotation values a regression is performed. The AC of all 12 compounds, even the most difficult neoiso forms, could be predicted correctly using experimental low-temperature NMR data. Furthermore, if only experimental data with an optical rotation outside the range of -10 +10 are used, all 12 compounds would have been correctly assigned without low-temperature NMR data as restraints.
Ab initio calculation of optical constants from visible to x-ray energies
Prange, M. P.; Rivas, G.; Ankudinov, A. L.; Rehr, J. J.
2004-03-01
We present a semi-automated approach for ab initio calculations of optical constants of materials from the visible to the hard x-ray energies. The approach is based on a generalization of the real space Green's formalism implemented in the FEFF8 spectroscopy code to include optical spectra. The method includes self-consistent potentials, core-hole and self-energy effects, inelastic losses and a full- or high order multiple-scattering. The procedure is based on calculations of the imaginary part of the dielectric function ɛ2 summed over all edges, from which other optical constants are derived using Kramers-Kronig transforms and analytical relations. These constants include the complex index of refraction, the real part of the dielectric function, and energy loss spectra. In contrast to standard atomic tables, the calculations include solid-state corrections, such as fine structure, Debye-Waller factors, lifetime broadening, etc. Typical results for several materials are presented and compared with experiment.
Self-consistent calculations of optical properties of type I and type II quantum heterostructures
Shuvayev, Vladimir A.
In this Thesis the self-consistent computational methods are applied to the study of the optical properties of semiconductor nanostructures with one- and two-dimensional quantum confinements. At first, the self-consistent Schrodinger-Poisson system of equations is applied to the cylindrical core-shell structure with type II band alignment without direct Coulomb interaction between carriers. The electron and hole states and confining potential are obtained from a numerical solution of this system. The photoluminescence kinetics is theoretically analyzed, with the nanostructure size dispersion taken into account. The results are applied to the radiative recombination in the system of ZnTe/ZnSe stacked quantum dots. A good agreement with both continuous wave and time-resolved experimental observations is found. It is shown that size distribution results in the photoluminescence decay that has essentially non-exponential behavior even at the tail of the decay where the carrier lifetime is almost the same due to slowly changing overlap of the electron and hole wavefunctions. Also, a model situation applicable to colloidal core-shell nanowires is investigated and discussed. With respect to the excitons in type I quantum wells, a new computationally efficient and flexible approach of calculating the characteristics of excitons, based on a self-consistent variational treatment of the electron-hole Coulomb interaction, is developed. In this approach, a system of self-consistent equations describing the motion of an electron-hole pair is derived. The motion in the growth direction of the quantum well is separated from the in-plane motion, but each of them occurs in modified potentials found self-consistently. This approach is applied to a shallow quantum well with the delta-potential profile, for which analytical expressions for the exciton binding energy and the ground state eigenfunctions are obtained, and to the quantum well with the square potential profile with several
New Calculations in Dirac Gaugino Models: Operators, Expansions, and Effects
Carpenter, Linda M
2015-01-01
In this work we calculate important one loop SUSY-breaking parameters in models with Dirac gauginos, which are implied by the existence of heavy messenger fields. We find that these SUSY-breaking effects are all related by a small number of parameters, thus the general theory is tightly predictive. In order to make the most accurate analyses of one loop effects, we introduce calculations using an expansion in SUSY breaking messenger mass, rather than relying on postulating the forms of effective operators. We use this expansion to calculate one loop contributions to gaugino masses, non-holomorphic SM adjoint masses, new A-like and B-like terms, and linear terms. We also test the Higgs potential in such models, and calculate one loop contributions to the Higgs mass in certain limits of R-symmetric models, finding a very large contribution in many regions of the $\\mu$-less MSSM, where Higgs fields couple to standard model adjoint fields.
Modeling and Calculator Tools for State and Local Transportation Resources
Air quality models, calculators, guidance and strategies are offered for estimating and projecting vehicle air pollution, including ozone or smog-forming pollutants, particulate matter and other emissions that pose public health and air quality concerns.
Tight-binding model for carbon nanotubes from ab initio calculations.
Correa, J D; da Silva, Antônio J R; Pacheco, M
2010-07-14
Here we present a parametrized tight-binding (TB) model to calculate the band structure of single-wall carbon nanotubes (SWNTs). On the basis of ab initio calculations we fit the band structure of nanotubes of different radii with results obtained with an orthogonal TB model to third neighbors, which includes the effects of orbital hybridization by means of a reduced set of parameters. The functional form for the dependence of these parameters on the radius of the tubes can be used to interpolate appropriate TB parameters for different SWNTs and to study the effects of curvature on their electronic properties. Additionally, we have shown that the model gives an appropriate description of the optical spectra of SWNTs, which can be useful for a proper assignation of SWNTs' specific chirality from optical absorption experiments.
Modelling Large sound sources in a room acoustical calculation program
DEFF Research Database (Denmark)
Christensen, Claus Lynge
1999-01-01
A room acoustical model capable of modelling point, line and surface sources is presented. Line and surfacesources are modelled using a special ray-tracing algorithm detecting the radiation pattern of the surfaces in the room.Point sources are modelled using a hybrid calculation method combining...... this ray-tracing method with Image sourcemodelling. With these three source types, it is possible to model large and complex sound sources in workrooms....
Modelling Large sound sources in a room acoustical calculation program
DEFF Research Database (Denmark)
Christensen, Claus Lynge
1999-01-01
A room acoustical model capable of modelling point, line and surface sources is presented. Line and surfacesources are modelled using a special ray-tracing algorithm detecting the radiation pattern of the surfaces in the room.Point sources are modelled using a hybrid calculation method combining...... this ray-tracing method with Image sourcemodelling. With these three source types, it is possible to model large and complex sound sources in workrooms....
COMPARISON BETWEEN MODELS FOR CALCULATION OF INDUSTRIAL HOT ROLLING LOADS
Antonio Augusto Gorni; Marcos Roberto Soares da Silva
2012-01-01
An evaluation is made about the precision of hot strip rolling mill loads at the F1 stand calculated according to the theoretical models of Orowan, Sims, Alexander-Ford, Orowan-Pascoe, Ekelund and Tselikov in comparison to real values got for carbon-manganese steels. In the deterministic approach, without any fit of the calculated values to real data, Orowan, Sims and Alexander-Models show best levels of precision, as expected from the information got in the literature. However, i...
Calculation of Thermodynamic Parameters for Freundlich and Temkin Isotherm Models
Institute of Scientific and Technical Information of China (English)
ZHANGZENGQIANG; ZHANGYIPING; 等
1999-01-01
Derivation of the Freundlich and Temkin isotherm models from the kinetic adsorption/desorption equations was carried out to calculate their thermodynamic equilibrium constants.The calculation formulase of three thermodynamic parameters,the standard molar Gibbs free energy change,the standard molar enthalpy change and the standard molar entropy change,of isothermal adsorption processes for Freundlich and Temkin isotherm models were deduced according to the relationship between the thermodynamic equilibrium constants and the temperature.
Effective UV radiation from model calculations and measurements
Feister, Uwe; Grewe, Rolf
1994-01-01
Model calculations have been made to simulate the effect of atmospheric ozone and geographical as well as meteorological parameters on solar UV radiation reaching the ground. Total ozone values as measured by Dobson spectrophotometer and Brewer spectrometer as well as turbidity were used as input to the model calculation. The performance of the model was tested by spectroradiometric measurements of solar global UV radiation at Potsdam. There are small differences that can be explained by the uncertainty of the measurements, by the uncertainty of input data to the model and by the uncertainty of the radiative transfer algorithms of the model itself. Some effects of solar radiation to the biosphere and to air chemistry are discussed. Model calculations and spectroradiometric measurements can be used to study variations of the effective radiation in space in space time. The comparability of action spectra and their uncertainties are also addressed.
COMPARISON BETWEEN MODELS FOR CALCULATION OF INDUSTRIAL HOT ROLLING LOADS
Directory of Open Access Journals (Sweden)
Antonio Augusto Gorni
2012-09-01
Full Text Available An evaluation is made about the precision of hot strip rolling mill loads at the F1 stand calculated according to the theoretical models of Orowan, Sims, Alexander-Ford, Orowan-Pascoe, Ekelund and Tselikov in comparison to real values got for carbon-manganese steels. In the deterministic approach, without any fit of the calculated values to real data, Orowan, Sims and Alexander-Models show best levels of precision, as expected from the information got in the literature. However, in the semi-empirical approach, after a linear fit between calculated values and real data, Tselikov and Ekelund models show better adequacy to the industrial data, a fact that can be attributed to more significant errors occurring in the sub-models of temperature, tribology and hot strength than in the rolling load models. For its turn, neural network models show the best levels of precision which make very attractive the adoption of this approach.
Modeling of optical losses in perovskite solar cells
Taghavi, M. Javad; Houshmand, Mohammad; Zandi, M. Hossein; Gorji, Nima E.
2016-09-01
The optical losses within the structure of hybrid perovskite solar cells are investigated using only the optical properties of each layer e.g. refractive index and extinction coefficient. This model allows calculating the transmission/reflection rates at the interfaces and absorption loss within any layer. Then, the short circuit current density and loss percentage are calculated versus the perovskite and TiO2 thicknesses from 50 nm to 150 nm. To make our calculations closer to reality, we extracted the optical properties of each device component from the literature reports on glass/TCO/TiO2/perovskite/metal. The simulations were fitted with the experimental results of some relevant references. Our simulations show that ITO transmits the light better than SnO2 as the TCO front electrode, and the light reflection at both sides of the perovskite layer, e.g. at TiO2/perovskite and perovskite/Spiro-OMeTAD, is lower than 25%. The light interference and multiple reflections have been accounted in our calculations and finally we showed that a thicker TiO2 and perovskite cause more optical loss in current density due to stronger absorption.
Calculation of thermodynamic, electronic, and optical properties of monoclinic Mg2NiH4
Energy Technology Data Exchange (ETDEWEB)
Myers, W.R.; Richardson, T.J.; Rubin, M.D.; Wang, L-W.
2001-10-01
Ab initio total-energy density functional theory is used to investigate the low temperature (LT) monoclinic form of Mg2NiH4. The calculated minimum energy geometry of LT Mg2NiH4 is close to that determined from neutron diffraction data, and the NiH4 complex is close to a regular tetrahedron. The enthalpies of the phase change to high temperature (HT) pseudo-cubic Mg2NiH4 and of hydrogen absorption by Mg2Ni are calculated and compared with experimental values. LT Mg2NiH4 is found to be a semiconductor with an indirect band gap of 1.4 eV. The optical dielectric function of LT Mg2NiH4 differs somewhat from that of the HT phase. A calculated thin film transmittance spectrum is consistent with an experimental spectrum.
Ab initio calculations of optical constants of GaSe and InSe layered crystals
Sarkisov, S. Yu.; Kosobutsky, A. V.; Brudnyi, V. N.; Zhuravlev, Yu. N.
2015-09-01
The dielectric functions, refractive indices, and extinction coefficients of GaSe and InSe layered crystals have been calculated within the density functional theory. The calculations have been performed for the values of theoretical structural parameters optimized using the exchange-correlation functional, which allows one to take into account the dispersion interactions. It has been found that optical functions are characterized by the most pronounced polarization anisotropy in the range of photon energies of ˜4-7 eV. The frequency dependences for InSe compound in the range up to 4 eV demonstrate the more pronounced anisotropy as compared to GaSe. The results obtained for GaSe crystal agree better with the experimental data as compared to the previous calculations.
Hamioud, L.; Boumaza, A.; Touam, S.; Meradji, H.; Ghemid, S.; El Haj Hassan, F.; Khenata, R.; Omran, S. Bin
2016-06-01
The present paper aims to study the structural, electronic, optical and thermal properties of the boron nitride (BN) and BAs bulk materials as well as the BNxAs1-x ternary alloys by employing the full-potential-linearised augmented plane wave method within the density functional theory. The structural properties are determined using the Wu-Cohen generalised gradient approximation that is based on the optimisation of the total energy. For band structure calculations, both the Wu-Cohen generalised gradient approximation and the modified Becke-Johnson of the exchange-correlation energy and potential, respectively, are used. We investigated the effect of composition on the lattice constants, bulk modulus and band gap. Deviations of the lattice constants and the bulk modulus from the Vegard's law and the linear concentration dependence, respectively, were observed for the alloys where this result allows us to explain some specific behaviours in the electronic properties of the alloys. For the optical properties, the calculated refractive indices and the optical dielectric constants were found to vary nonlinearly with the N composition. Finally, the thermal effect on some of the macroscopic properties was predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account.
Hot DA white dwarf model atmosphere calculations: Including improved Ni PI cross sections
Preval, S P; Badnell, N R; Hubeny, I; Holberg, J B
2016-01-01
To calculate realistic models of objects with Ni in their atmospheres, accurate atomic data for the relevant ionization stages needs to be included in model atmosphere calculations. In the context of white dwarf stars, we investigate the effect of changing the Ni {\\sc iv}-{\\sc vi} bound-bound and bound-free atomic data has on model atmosphere calculations. Models including PICS calculated with {\\sc autostructure} show significant flux attenuation of up to $\\sim 80$\\% shortward of 180\\AA\\, in the EUV region compared to a model using hydrogenic PICS. Comparatively, models including a larger set of Ni transitions left the EUV, UV, and optical continua unaffected. We use models calculated with permutations of this atomic data to test for potential changes to measured metal abundances of the hot DA white dwarf G191-B2B. Models including {\\sc autostructure} PICS were found to change the abundances of N and O by as much as $\\sim 22$\\% compared to models using hydrogenic PICS, but heavier species were relatively unaf...
Study on neural network model for calculating subsidence factor
Institute of Scientific and Technical Information of China (English)
GUO Wen-bing; ZHANG Jie
2007-01-01
The major factors influencing subsidence factor were comprehensively analyzed. Then the artificial neural network model for calculating subsidence factor was set up with the theory of artificial neural network (ANN). A large amount of data from observation stations in China was collected and used as learning and training samples to train and test the artificial neural network model. The calculated results of the ANN model and the observed values were compared and analyzed in this paper. The results demonstrate that many factors can be considered in this model and the result is more precise and closer to observed values to calculate the subsidence factor by the ANN model. It can satisfy the need of engineering.
Tran, Vy
Recently, a new semiconducting 2D material, black phosphorus, has piqued the interest of research groups in the field. In its bulk form, black phosphorus was synthesized over a century ago and in 2014 devices based on thin flakes of black phosphorus were successfully realized. This was a crucial step towards the exploration and characterization of this material. However, because this material was virtually ignored until this point, many open questions needed to be quickly addressed. Fundamental properties such as the band gap, carrier mobility, optical spectrum, and thermal transport had not been established. Furthermore, the effect of extrinsic factors such as the number of layers, external electric fields, and applied strain had not been explored. How these extrinsic factors affect the tunability of the aforementioned physical properties is of utmost importance for device engineers. Using first principle computations based on density functional theory and the GW approximation including many-electron effects, we calculate the fundamental electronic and optical properties of few-layer black phosphorus. Beyond basic calculations, such as the band structure, quasiparticle band gap, and optical absorption spectrum, we dig deeper to explore the origin and nature of some of black phosphorus' unusual and surprising properties. These properties include the existence of relativistic Dirac fermions as charge carriers, a highly anisotropic band structure, an anisotropic optical absorption spectrum, quasi-1D excitonic features, and an ultra-high sensitivity to a gate electric field. In the first chapter, we discuss the properties of few-layer black phosphorus. We calculate the quasiparticle band gap, and excitonic optical spectra for 1-4 layers. We provide an empirical formula in the form of a power law to fit the calculated results and predict the values for larger layer numbers. We also propose an effective mass hydrogenic model to describe the excitonic spectra calculated
A MODEL OF FUZZY CALCULATION OF THE CONSTUCTION COST
Institute of Scientific and Technical Information of China (English)
邵良杉; 叶景楼; 李东
1998-01-01
An overview of the delelopment of approaches to construction cost and price forcasting since the 1950's is given. First, second and third generation models can be identified, but they all have shortcomings. This paper puts forward a new model, fuzzy calculation model, based on lots of data of the finished projects. Through actual application, it is proved that the model is accurate and quick in calcalation of construction.
A theoretical model for calculation of the detective quantum efficiency in granular scintillators
Energy Technology Data Exchange (ETDEWEB)
Cavouras, D. E-mail: cavouras@hol.gr; Kandarakis, I.; Tsoukos, S.; Kateris, A.; Nomicos, C.D.; Panayiotakis, G.S
2001-11-01
A theoretical model has been developed for calculating the detective quantum efficiency (DQE) of scintillators, by taking into account the internal structure of granular scintillators often used in medical imaging detectors. Scintillators were considered to consist of N elementary thin layers containing spherical scintillating grains of equal size. Grains were assumed to be regularly distributed within each thin layer, the thickness of the latter being equal to the grain diameter. Values of the X-ray absorption and X-ray attenuation coefficients, of the intrinsic X-ray to light conversion efficiency and of the optical scattering and absorption coefficients were used as input data to the model. Optical scattering and optical absorption coefficients were determined by fitting the model to experimental luminescence data. The model was employed to calculate the detective quantum efficiency of La{sub 2}O{sub 2}S:Tb, Y{sub 2}O{sub 2}S:Tb, Y{sub 2}O{sub 2}S:Eu, ZnSCdS:Ag, ZnSCdS:Au,Cu scintillators. Results of the calculations were found close to values published in previous studies.
Modeling of overhead transmission lines for lightning overvoltage calculations
Energy Technology Data Exchange (ETDEWEB)
Martinez-Velasco, J.A.; Castro-Aranda, F.
2010-10-15
This article discussed the modelling of overhead transmission lines for lightning overvoltage calculations. Such a model must include those parts of the line that get involved when a lightning return stroke hits a wire or a tower and that have some influence on the voltage developed across insulator strings. Modelling guidelines differ depending on whether the goal is to estimate overvoltages or to determine arrester energy stresses. Modelling guidelines were summarized for each component, including shield wires and phase conductors; transmission line towers; insulators; phase voltages at the instant lightning hits the line; surge arresters; and the lightning stroke. The applied Monte Carlo procedure was summarized. For line span models, a constant-parameter model generally suffices when the goal is to calculate overvoltages across insulators or to obtain the flashover rate, but a frequency-dependent parameter model is necessary to estimate the energy discharged by arresters. The model selected for representing towers can have some influence on both flashover rates and arrester energy stresses. The representation of footing impedances is critical for calculating overvoltages and arrester energy stresses, but different modelling techniques produce significantly different results. The models are limited in that the corona effect is not included in the line models, the voltages induced by the electric and magnetic fields of lightning channels to shield wires and phase conductors are neglected, and the footing models are too simple, but they are nonetheless realistic approaches for simulating lightning effects. 2 tabs., 9 figs.
Modeling, fabrication and high power optical characterization of plasmonic waveguides
DEFF Research Database (Denmark)
Lavrinenko, Andrei; Lysenko, Oleg
2015-01-01
This paper describes modeling, fabrication and high power optical characterization of thin gold films embedded in silicon dioxide. The propagation vector of surface plasmon polaritons has been calculated by the effective index method for the wavelength range of 750-1700 nm and film thickness of 15......, 30 and 45 nm. The fabrication process of such plasmonic waveguides with width in the range of 1-100 μm and their quality inspection are described. The results of optical characterization of plasmonic waveguides using a high power laser with the peak power wavelength 1064 nm show significant deviation...
Trapped ions in optical lattices for probing oscillator chain models
Pruttivarasin, Thaned; Talukdar, Ishan; Kreuter, Axel; Haeffner, Hartmut
2011-01-01
We show that a chain of trapped ions embedded in microtraps generated by an optical lattice can be used to study oscillator models related to dry friction and energy transport. Numerical calculations with realistic experimental parameters demonstrate that both static and dynamic properties of the ion chain change significantly as the optical lattice power is varied. Finally, we lay out an experimental scheme to use the spin degree of freedom to probe the phase space structure and quantum critical behavior of the ion chain.
batman: BAsic Transit Model cAlculatioN in Python
Kreidberg, Laura
2015-11-01
I introduce batman, a Python package for modeling exoplanet transit light curves. The batman package supports calculation of light curves for any radially symmetric stellar limb darkening law, using a new integration algorithm for models that cannot be quickly calculated analytically. The code uses C extension modules to speed up model calculation and is parallelized with OpenMP. For a typical light curve with 100 data points in transit, batman can calculate one million quadratic limb-darkened models in 30 seconds with a single 1.7 GHz Intel Core i5 processor. The same calculation takes seven minutes using the four-parameter nonlinear limb darkening model (computed to 1 ppm accuracy). Maximum truncation error for integrated models is an input parameter that can be set as low as 0.001 ppm, ensuring that the community is prepared for the precise transit light curves we anticipate measuring with upcoming facilities. The batman package is open source and publicly available at https://github.com/lkreidberg/batman .
batman: BAsic Transit Model cAlculatioN in Python
Kreidberg, Laura
2015-01-01
I introduce batman, a Python package for modeling exoplanet transit light curves. The batman package supports calculation of light curves for any radially symmetric stellar limb darkening law, using a new integration algorithm for models that cannot be quickly calculated analytically. The code uses C extension modules to speed up model calculation and is parallelized with OpenMP. For a typical light curve with 100 data points in transit, batman can calculate one million quadratic limb-darkened models in 30 seconds with a single 1.7 GHz Intel Core i5 processor. The same calculation takes seven minutes using the four-parameter nonlinear limb darkening model (computed to 1 ppm accuracy). Maximum truncation error for integrated models is an input parameter that can be set as low as 0.001 ppm, ensuring that the community is prepared for the precise transit light curves we anticipate measuring with upcoming facilities. The batman package is open source and publicly available at https://github.com/lkreidberg/batman.
Red Giant Oscillations: Stellar Models and Mode Frequency Calculations
DEFF Research Database (Denmark)
Jendreieck, A.; Weiss, A.; Aguirre, Victor Silva
2012-01-01
We present preliminary results on modelling KIC 7693833, the so far most metal-poor red-giant star observed by {\\it Kepler}. From time series spanning several months, global oscillation parameters and individual frequencies were obtained and compared to theoretical calculations. Evolution models ......_\\odot$ in radius and of about 2.5 Gyr in age....
Statistical Model Calculations for (n,γ Reactions
Directory of Open Access Journals (Sweden)
Beard Mary
2015-01-01
Full Text Available Hauser-Feshbach (HF cross sections are of enormous importance for a wide range of applications, from waste transmutation and nuclear technologies, to medical applications, and nuclear astrophysics. It is a well-observed result that diﬀerent nuclear input models sensitively aﬀect HF cross section calculations. Less well known however are the eﬀects on calculations originating from model-specific implementation details (such as level density parameter, matching energy, back-shift and giant dipole parameters, as well as eﬀects from non-model aspects, such as experimental data truncation and transmission function energy binning. To investigate the eﬀects or these various aspects, Maxwellian-averaged neutron capture cross sections have been calculated for approximately 340 nuclei. The relative eﬀects of these model details will be discussed.
Method for Calculating the Optical Diffuse Reflection Coefficient for the Ocular Fundus
Lisenko, S. A.; Kugeiko, M. M.
2016-07-01
We have developed a method for calculating the optical diffuse reflection coefficient for the ocular fundus, taking into account multiple scattering of light in its layers (retina, epithelium, choroid) and multiple refl ection of light between layers. The method is based on the formulas for optical "combination" of the layers of the medium, in which the optical parameters of the layers (absorption and scattering coefficients) are replaced by some effective values, different for cases of directional and diffuse illumination of the layer. Coefficients relating the effective optical parameters of the layers and the actual values were established based on the results of a Monte Carlo numerical simulation of radiation transport in the medium. We estimate the uncertainties in retrieval of the structural and morphological parameters for the fundus from its diffuse reflectance spectrum using our method. We show that the simulated spectra correspond to the experimental data and that the estimates of the fundus parameters obtained as a result of solving the inverse problem are reasonable.
Experimental linear and calculated nonlinear optical properties of SeTePb glassy films
Atyia, H. E.; Bekheet, A. E.
2017-07-01
Se90Te8Pb2 and Se90Te4Pb6 compositions have been prepared in bulk and thin film forms. Transmittance and reflectance have been measured for the investigated films over the wavelength range (500-2500 nm). The studied films are transparent where no light absorbed or scattered at the longer wavelength region, while they are absorbing at shorter wavelengths. The optical constants have been determined from the analysis of the transmittance and reflectance data using Murmann,s exact equations. The observed decrease in refractive index (n) values with Pb content is attributed to the increase of polarizability with Pb addition. Analysis of refractive index data yields some important parameters. An increase of Pb content in the studied film samples enlarge the Urbach's energy Ee values from 0.071 to 0.12 eV, which considered due to increase of the disorder defect localized states. These localized states arise due to the high difference in atomic radii of Te and Pb atoms. The optical transitions are found to be indirect with optical energy gap decreasing from 1.7 to 1.19 eV with increasing Pb content. The nonlinear optical susceptibility and the nonlinear refractive index are calculated from the obtained data and their dependence of Pb content is discussed as well.
Electronic and optical properties of AlN under pressure: DFT calculations
Javaheri, Sahar; Boochani, Arash; Babaeipour, Manuchehr; Naderi, Sirvan
2017-01-01
Structural, elastic, optical, and electronic properties of wurtzite (WZ), zinc-blende (ZB), and rocksalt (RS) structures of AlN are investigated using the first-principles method and within the framework of density functional theory (DFT). Lattice parameters, bulk modulus, shear modulus, Young’s modulus, and elastic constants are calculated at zero pressure and compared with other experimental and theoretical results. The wurtzite and zinc-blende structures have a transition to rocksalt phase at the pressures of 12.7 GPa and 14 GPa, respectively. The electronic properties are calculated using both GGA and EV-GGA approximations; the obtained results by EV-GGA approximation are in much better agreement with the available experimental data. The RS phase has the largest bandgap with an amount of 4.98 eV; by increasing pressure, this amount is also increased. The optical properties like dielectric function, energy loss function, refractive index, and extinction coefficient are calculated under pressure using GGA approximation. Inter-band transitions are investigated using the peaks of imaginary part of the dielectric function and these transitions mainly occur from N-2p to Al-3p levels. The results show that the RS structure has more different properties than the WZ and ZB structures.
Yang, Hua
2012-01-01
Electronic structure and optical properties of α-FeMO 3 systems (M = Sc, Ti, V, Cr, Cu, Cd or In) have been investigated using first principles calculations. All of the FeMO 3 systems have a large net magnetic moment. The ground state of pure α-Fe 2O 3 is an antiferromagnetic insulator. For M = Cu or Cd, the systems are half-metallic. Strong absorption in the visible region can be observed in the Cu and Cd-doped systems. Systems with M = Sc, Ti, V, Cr or In are not half-metallic and are insulators. The strongest peaks shift toward shorter wavelengths in the absorption spectra. It is concluded that transition metal doping can modify the electronic structure and optical properties of α-FeMO 3 systems. This journal is © 2012 The Royal Society of Chemistry.
Calculating osmotic pressure according to nonelectrolyte Wilson nonrandom factor model.
Li, Hui; Zhan, Tingting; Zhan, Xiancheng; Wang, Xiaolan; Tan, Xiaoying; Guo, Yiping; Li, Chengrong
2014-08-01
Abstract The osmotic pressure of NaCl solutions was determined by the air humidity in equilibrium (AHE) method. The relationship between the osmotic pressure and the concentration was explored theoretically, and the osmotic pressure was calculated according to the nonelectrolyte Wilson nonrandom factor (N-Wilson-NRF) model from the concentration. The results indicate that the calculated osmotic pressure is comparable to the measured one.
Theoretical Model Calculation for d + 8Li Reaction
Institute of Scientific and Technical Information of China (English)
HAN Yin-Lu; GUO Hai-Rui; ZHANG Yue; ZHANG Jing-Shang
2008-01-01
Based on the theoretical models for light nuclei, the calculations of reaction cross sections and the angular distributions for d+8Li reaction are performed. Since all of the particle emissions are from the compound nucleus to the discrete levels, the angular momentum coupling effect in pre-equilibrium mechanism is taken into account. The three-body break-up process and the recoil effect are involved. The theoretical calculated results are compared to existing experimental data.
Adherence of Model Molecules to Silica Surfaces: First Principle Calculations
Nuñez, Matías; Prado, Miguel Oscar
The adherence of "model molecules" methylene blue and eosine Y ("positive" and "negatively" charged respectively) to crystal SiO2 surfaces is studied from first principle calculations at the DFT level. Adsorption energies are calculated which follow the experimental threads obtained elsewhere (Rivera et al., 2013). We study the quantum nature of the electronic charge transfer between the surface and the molecules, showing the localized and delocalized patterns associated to the repulsive and attractive case respectively.
Shinoda, M
2001-03-01
A method for calculating focal positions in a multibeam optical head by use of a multibeam laser diode, in which conditions for misalignment of the light source are taken into consideration, is introduced. One calculates the focal positions by using the practical characteristics of a monolithic four-beam laser diode and the practical specifications of the optics in an optical head. The results show that each focal position is defocused mainly as a result of curvature of the fields of the lenses. The adaptability of focal positions for various calculated conditions is discussed from the standpoint of depth of focus.
Quantum-dot Semiconductor Optical Amplifiers in State Space Model
Institute of Scientific and Technical Information of China (English)
Hussein Taleb; Kambiz Abedi; Saeed Golmohammadi
2013-01-01
A state space model (SSM) is derived for quantum-dot semiconductor optical amplifiers (QD-SOAs).Rate equations of QD-SOA are formulated in the form of state update equations,where average occupation probabilities along QD-SOA cavity are considered as state variables of the system.Simulations show that SSM calculates QD-SOA's static and dynamic characteristics with high accuracy.
Knyazev, D V
2014-01-01
This work is devoted to the investigation of transport and optical properties of liquid aluminum in the two-temperature case. At first optical properties, static electrical and thermal conductivities were obtained in the \\textit{ab initio} calculation. The \\textit{ab initio} calculation is based on the quantum molecular dynamics, density functional theory and the Kubo-Greenwood formula. The semiempirical approximation was constructed based on the results of the \\textit{ab initio} caculation. The approximation yields the dependences $\\sigma_{1_\\mathrm{DC}}\\propto1/T_i^{0.25}$ and $K\\propto T_e/T_i^{0.25}$ for the static electrical conductivity and thermal conductivity, respectively. The approximation is valid for liquid aluminum at $\\rho=2.70$~g/cm$^3$, 3~kK~$\\leq T_i\\leq T_e\\leq20$~kK. Our results are well described by the Drude model with the effective relaxation time $\\tau\\propto T_i^{-0.25}$. We have compared our results with a number of other models. They are all reduced in the low-temperature limit to th...
Calculation of extreme wind atlases using mesoscale modeling. Final report
DEFF Research Database (Denmark)
Larsén, Xiaoli Guo; Badger, Jake
This is the final report of the project PSO-10240 "Calculation of extreme wind atlases using mesoscale modeling". The overall objective is to improve the estimation of extreme winds by developing and applying new methodologies to confront the many weaknesses in the current methodologies...... as explained in Section 2. The focus has been put on developing a number of new methodologies through numerical modeling and statistical modeling....
Panin, S. V.; Titkov, V. V.; Lyubutin, P. S.; Chemezov, V. O.; Eremin, A. V.
2016-11-01
Application of weight coefficients of the bilateral filter used to determine weighted similarity metrics of image ranges in optical flow computation algorithm that employs 3-dimension recursive search (3DRS) was investigated. By testing the algorithm applying images taken from the public test database Middlebury benchmark, the effectiveness of this weighted similarity metrics for solving the image processing problem was demonstrated. The necessity of matching the equation parameter values when calculating the weight coefficients aimed at taking into account image texture features was proved for reaching the higher noise resistance under the vector field construction. The adaptation technique which allows excluding manual determination of parameter values was proposed and its efficiency was demonstrated.
Calculation of parity non-conserving optical rotation in iodine at 1315 nm
Katsoprinakis, G. E.; Bougas, L; Rakitzis, T. P.; Dzuba, V. A.; Flambaum, V. V.
2013-01-01
We examine the feasibility of a parity non-conserving (PNC) optical rotation experiment for the $^2$P$_{3/2}\\rightarrow ^2$P$_{1/2}$ transition of atomic iodine at 1315 nm. The calculated $E1_{\\rm PNC}$ to $M1$ amplitude ratio is $R=0.80(16)\\times 10^{-8}$. We show that very large PNC rotations (greater than 10 $\\mu$rad) are obtained for iodine-atom column densities of $\\sim 10^{22}$ cm$^{-2}$, which can be produced by increasing the effective interaction pathlength by a factor of $\\sim 10^4$...
Precipitates/Salts Model Calculations for Various Drift Temperature Environments
Energy Technology Data Exchange (ETDEWEB)
P. Marnier
2001-12-20
The objective and scope of this calculation is to assist Performance Assessment Operations and the Engineered Barrier System (EBS) Department in modeling the geochemical effects of evaporation within a repository drift. This work is developed and documented using procedure AP-3.12Q, Calculations, in support of ''Technical Work Plan For Engineered Barrier System Department Modeling and Testing FY 02 Work Activities'' (BSC 2001a). The primary objective of this calculation is to predict the effects of evaporation on the abstracted water compositions established in ''EBS Incoming Water and Gas Composition Abstraction Calculations for Different Drift Temperature Environments'' (BSC 2001c). A secondary objective is to predict evaporation effects on observed Yucca Mountain waters for subsequent cement interaction calculations (BSC 2001d). The Precipitates/Salts model is documented in an Analysis/Model Report (AMR), ''In-Drift Precipitates/Salts Analysis'' (BSC 2001b).
Classification of scalar and dyadic nonlocal optical response models.
Wubs, M
2015-11-30
Nonlocal optical response is one of the emerging effects on the nanoscale for particles made of metals or doped semiconductors. Here we classify and compare both scalar and tensorial nonlocal response models. In the latter case the nonlocality can stem from either the longitudinal response, the transverse response, or both. In phenomenological scalar models the nonlocal response is described as a smearing out of the commonly assumed infinitely localized response, as characterized by a distribution with a finite width. Here we calculate explicitly whether and how tensorial models, such as the hydrodynamic Drude model and generalized nonlocal optical response theory, follow this phenomenological description. We find considerable differences, for example that nonlocal response functions, in contrast to simple distributions, assume negative and complex values. Moreover, nonlocal response regularizes some but not all diverging optical near fields. We identify the scalar model that comes closest to the hydrodynamic model. Interestingly, for the hydrodynamic Drude model we find that actually only one third (1/3) of the free-electron response is smeared out nonlocally. In that sense, nonlocal response is stronger for transverse and scalar nonlocal response models, where the smeared-out fractions are 2/3 and 3/3, respectively. The latter two models seem to predict novel plasmonic resonances also below the plasma frequency, in contrast to the hydrodynamic model that predicts standing pressure waves only above the plasma frequency.
Modeling and optimization of LCD optical performance
Yakovlev, Dmitry A; Kwok, Hoi-Sing
2015-01-01
The aim of this book is to present the theoretical foundations of modeling the optical characteristics of liquid crystal displays, critically reviewing modern modeling methods and examining areas of applicability. The modern matrix formalisms of optics of anisotropic stratified media, most convenient for solving problems of numerical modeling and optimization of LCD, will be considered in detail. The benefits of combined use of the matrix methods will be shown, which generally provides the best compromise between physical adequacy and accuracy with computational efficiency and optimization fac
Calculations on nonlinear optical properties for large systems the elongation method
Gu, Feng Long; Springborg, Michael; Kirtman, Bernard
2014-01-01
For design purposes one needs to relate the structure of proposed materials to their NLO (nonlinear optical) and other properties, which is a situation where theoretical approaches can be very helpful in providing suggestions for candidate systems that subsequently can be synthesized and studied experimentally. This brief describes the quantum-mechanical treatment of the response to one or more external oscillating electric fields for molecular and macroscopic, crystalline systems. To calculate NLO properties of large systems, a linear scaling generalized elongation method for the efficient and accurate calculation is introduced. The reader should be aware that this treatment is particularly feasible for complicated three-dimensional and/or delocalized systems that are intractable when applied to conventional or other linear scaling methods.
A Calculation Model for Corrosion Cracking in RC Structures
Institute of Scientific and Technical Information of China (English)
Xu Gang; Wei Jun; Zhang Keqiang; Zhou Xiwu
2007-01-01
A novel calculation model is proposed aiming at the problem of concrete cover cracking induced by reinforcement corrosion. In this article, the relationship between the corrosion depth of the bar and the thickness of the rust layer is established. By deducing the radial displacement expression of concrete, the formula for corrosion depth and corrosion pressure before cracking is proposed. The crack depth of cover in accordance with the maximum corrosion pressure is deduced; furthermore, the corrosion depth and corrosion pressure at the cracking time are obtained. Finally, the theoretical model is validated by several experiments, and the calculated values agree well with the experiment results.
Recent Advances in Shell Evolution with Shell-Model Calculations
Utsuno, Yutaka; Tsunoda, Yusuke; Shimizu, Noritaka; Honma, Michio; Togashi, Tomoaki; Mizusaki, Takahiro
2014-01-01
Shell evolution in exotic nuclei is investigated with large-scale shell-model calculations. After presenting that the central and tensor forces produce distinctive ways of shell evolution, we show several recent results: (i) evolution of single-particle-like levels in antimony and cupper isotopes, (ii) shape coexistence in nickel isotopes understood in terms of configuration-dependent shell structure, and (iii) prediction of the evolution of the recently established $N=34$ magic number towards smaller proton numbers. In any case, large-scale shell-model calculations play indispensable roles in describing the interplay between single-particle character and correlation.
McKemmish, Laura K; Tennyson, Jonathan
2016-01-01
Accurate knowledge of the rovibronic near-infrared and visible spectra of vanadium monoxide (VO) is very important for studies of cool stellar and hot planetary atmospheres. Here, the required ab initio dipole moment and spin-orbit coupling curves for VO are produced. This data forms the basis of a new VO line list considering 13 different electronic states and containing over 277 million transitions. Open shell transition, metal diatomics are challenging species to model through ab initio quantum mechanics due to the large number of low-lying electronic states, significant spin-orbit coupling and strong static and dynamic electron correlation. Multi-reference configuration interaction methodologies using orbitals from a complete active space self-consistent-field (CASSCF) calculation are the standard technique for these systems. We use different state-specific or minimal-state CASSCF orbitals for each electronic state to maximise the calculation accuracy. The off-diagonal dipole moment controls the intensity...
Novel applications of the dispersive optical model
Dickhoff, W. H.; Charity, R. J.; Mahzoon, M. H.
2017-03-01
A review of recent developments of the dispersive optical model (DOM) is presented. Starting from the original work of Mahaux and Sartor, several necessary steps are developed and illustrated which increase the scope of the DOM allowing its interpretation as generating an experimentally constrained functional form of the nucleon self-energy. The method could therefore be renamed as the dispersive self-energy method. The aforementioned steps include the introduction of simultaneous fits of data for chains of isotopes or isotones allowing a data-driven extrapolation for the prediction of scattering cross sections and level properties in the direction of the respective drip lines. In addition, the energy domain for data was enlarged to include results up to 200 MeV where available. An important application of this work was implemented by employing these DOM potentials to the analysis of the (d, p) transfer reaction using the adiabatic distorted wave approximation. We review these calculations which suggest that physically meaningful results are easier to obtain by employing DOM ingredients as compared to the traditional approach which relies on a phenomenologically-adjusted bound-state wave function combined with a global (nondispersive) optical-model potential. Application to the exotic 132Sn nucleus also shows great promise for the extrapolation of DOM potentials towards the drip line with attendant relevance for the physics of FRIB. We note that the DOM method combines structure and reaction information on the same footing providing a unique approach to the analysis of exotic nuclei. We illustrate the importance of abandoning the custom of representing the non-local Hartree–Fock (HF) potential in the DOM by an energy-dependent local potential as it impedes the proper normalization of the solution of the Dyson equation. This important step allows for the interpretation of the DOM potential as representing the nucleon self-energy permitting the calculations of
Numerical model for thermal parameters in optical materials
Sato, Yoichi; Taira, Takunori
2016-04-01
Thermal parameters of optical materials, such as thermal conductivity, thermal expansion, temperature coefficient of refractive index play a decisive role for the thermal design inside laser cavities. Therefore, numerical value of them with temperature dependence is quite important in order to develop the high intense laser oscillator in which optical materials generate excessive heat across mode volumes both of lasing output and optical pumping. We already proposed a novel model of thermal conductivity in various optical materials. Thermal conductivity is a product of isovolumic specific heat and thermal diffusivity, and independent modeling of these two figures should be required from the viewpoint of a clarification of physical meaning. Our numerical model for thermal conductivity requires one material parameter for specific heat and two parameters for thermal diffusivity in the calculation of each optical material. In this work we report thermal conductivities of various optical materials as Y3Al5O12 (YAG), YVO4 (YVO), GdVO4 (GVO), stoichiometric and congruent LiTaO3, synthetic quartz, YAG ceramics and Y2O3 ceramics. The dependence on Nd3+-doping in laser gain media in YAG, YVO and GVO is also studied. This dependence can be described by only additional three parameters. Temperature dependence of thermal expansion and temperature coefficient of refractive index for YAG, YVO, and GVO: these are also included in this work for convenience. We think our numerical model is quite useful for not only thermal analysis in laser cavities or optical waveguides but also the evaluation of physical properties in various transparent materials.
Directory of Open Access Journals (Sweden)
Faruk Kaya
2016-05-01
Full Text Available AIM:To compare the intraocular lens(IOLpower calculations and refractive outcomes obtained with a new optical biometer and standard ultrasonic biometer in phacoemulsification surgery.METHODS:Thirty-seven eyes of 37 cataract patients who underwent phacoemulsification with IOL implantation were included in this prospective comparative study. The same operator performed biometer measurements in eyes with cataract using a new optical biometer(Aladdinand a standard ultrasonic biometer(Sonomed AB 5500. Biometric parameters; axial length(AL, keratometric(Kreadings, anterior chamber depth(ACDand IOL power obtained by two devices were recorded. Postoperative actual refractive errors and errors predicted by two devices according to SRK/T formula were analyzed. The mean estimation error(EE, mean absolute estimation error(AEEand the biometric parameters obtained by two biometers were compared.RESULTS:The AL measured by Aladdin(23.45±0.73 mmwas significantly longer than AL by ultrasonic biometer(23.2±0.75 mm(P=0.01. The mean EE and AEE values obtained by Aladdin were significantly smaller than the values by ultrasonic biometer(P=0.0006 and 0.03 respectively. The higher percentage of eyes within ±0.5 and ±1.00 D of target refraction was also found by using Aladdin(67% and 97%.CONCLUSION:The Aladdin optical biometer showed better accuracy and yielded better refractive outcomes compared with ultrasonic biometer.
Ab initio calculation of structural stability, electronic and optical properties of Ag{sub 2}Se
Energy Technology Data Exchange (ETDEWEB)
Rameshkumar, S.; Jayalakshmi, V., E-mail: karthikajayam@yahoo.co.in [Department of Physics, SRM University, Ramapuram Campus, Chennai – 600089 (India); Jaiganesh, G. [Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam – 603102 (India); Palanivel, B. [Department of Physics, Pondicherry Engineering College, Puducherry – 605014 (India)
2015-06-24
The structural stability, electronic and optical properties of Ag{sub 2}Se compound is studied using ab initio packages. Ag{sub 2}Se is found to crystallize in orthorhombic structure with two different space groups i.e. P2{sub 1}2{sub 1}2{sub 1} (No. 19) and P222{sub 1} (No. 17). For this compound in these two space groups, the total energy has been computed as a function of volume. Our calculated results suggest that the P2{sub 1}2{sub 1}2{sub 1}–phase is more stable than that of the P222{sub 1}–phase. The band structure calculation show that Ag{sub 2}Se is semimetallic with an overlap of about 0.014 eV in P2{sub 1}2{sub 1}2{sub 1}–phase whereas is metallic in nature in P222{sub 1}–phase. Moreover, the optical properties including the dielectric function, energy loss spectrum are obtained and analysed.
Piezo-optic tensor of crystals from quantum-mechanical calculations
Energy Technology Data Exchange (ETDEWEB)
Erba, A., E-mail: alessandro.erba@unito.it; Dovesi, R. [Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via Giuria 5, 10125 Torino (Italy); Ruggiero, M. T.; Korter, T. M. [Department of Chemistry, Syracuse University, 1-014 Center for Science and Technology, Syracuse, New York 13244-4100 (United States)
2015-10-14
An automated computational strategy is devised for the ab initio determination of the full fourth-rank piezo-optic tensor of crystals belonging to any space group of symmetry. Elastic stiffness and compliance constants are obtained as numerical first derivatives of analytical energy gradients with respect to the strain and photo-elastic constants as numerical derivatives of analytical dielectric tensor components, which are in turn computed through a Coupled-Perturbed-Hartree-Fock/Kohn-Sham approach, with respect to the strain. Both point and translation symmetries are exploited at all steps of the calculation, within the framework of periodic boundary conditions. The scheme is applied to the determination of the full set of ten symmetry-independent piezo-optic constants of calcium tungstate CaWO{sub 4}, which have recently been experimentally reconstructed. Present calculations unambiguously determine the absolute sign (positive) of the π{sub 61} constant, confirm the reliability of 6 out of 10 experimentally determined constants and provide new, more accurate values for the remaining 4 constants.
Piezo-optic tensor of crystals from quantum-mechanical calculations.
Erba, A; Ruggiero, M T; Korter, T M; Dovesi, R
2015-10-14
An automated computational strategy is devised for the ab initio determination of the full fourth-rank piezo-optic tensor of crystals belonging to any space group of symmetry. Elastic stiffness and compliance constants are obtained as numerical first derivatives of analytical energy gradients with respect to the strain and photo-elastic constants as numerical derivatives of analytical dielectric tensor components, which are in turn computed through a Coupled-Perturbed-Hartree-Fock/Kohn-Sham approach, with respect to the strain. Both point and translation symmetries are exploited at all steps of the calculation, within the framework of periodic boundary conditions. The scheme is applied to the determination of the full set of ten symmetry-independent piezo-optic constants of calcium tungstate CaWO4, which have recently been experimentally reconstructed. Present calculations unambiguously determine the absolute sign (positive) of the π61 constant, confirm the reliability of 6 out of 10 experimentally determined constants and provide new, more accurate values for the remaining 4 constants.
Comparison of Calculation Models for Bucket Foundation in Sand
DEFF Research Database (Denmark)
Vaitkunaite, Evelina; Molina, Salvador Devant; Ibsen, Lars Bo
The possibility of fast and rather precise preliminary offshore foundation design is desirable. The ultimate limit state of bucket foundation is investigated using three different geotechnical calculation tools: [Ibsen 2001] an analytical method, LimitState:GEO and Plaxis 3D. The study has focused...... on resultant bearing capacity of variously embedded foundation in sand. The 2D models, [Ibsen 2001] and LimitState:GEO can be used for the preliminary design because they are fast and result in a rather similar bearing capacity calculation compared with the finite element models of Plaxis 3D. The 2D models...... and their results are compared to the finite element model in Plaxis 3D in this article....
Comparison of the performance of net radiation calculation models
DEFF Research Database (Denmark)
Kjærsgaard, Jeppe Hvelplund; Cuenca, R H; Martinez-Cob, A
2009-01-01
values of net radiation were calculated using three net outgoing long-wave radiation models and compared to measured values. Four meteorological datasets representing two climate regimes, a sub-humid, high-latitude environment and a semi-arid mid-latitude environment, were used to test the models...... meteorological input data is limited. Model predictions were found to have a higher bias and scatter when using summed calculated hourly time steps compared to using daily input data.......Daily values of net radiation are used in many applications of crop-growth modeling and agricultural water management. Measurements of net radiation are not part of the routine measurement program at many weather stations and are commonly estimated based on other meteorological parameters. Daily...
New calculations in Dirac gaugino models: operators, expansions, and effects
Carpenter, Linda M.; Goodman, Jessica
2015-07-01
In this work we calculate important one loop SUSY-breaking parameters in models with Dirac gauginos, which are implied by the existence of heavy messenger fields. We find that these SUSY-breaking effects are all related by a small number of parameters, thus the general theory is tightly predictive. In order to make the most accurate analyses of one loop effects, we introduce calculations using an expansion in SUSY breaking messenger mass, rather than relying on postulating the forms of effective operators. We use this expansion to calculate one loop contributions to gaugino masses, non-holomorphic SM adjoint masses, new A-like and B-like terms, and linear terms. We also test the Higgs potential in such models, and calculate one loop contributions to the Higgs mass in certain limits of R-symmetric models, finding a very large contribution in many regions of the [InlineMediaObject not available: see fulltext.], where Higgs fields couple to standard model adjoint fields.
Ab initio calculations and modelling of atomic cluster structure
DEFF Research Database (Denmark)
Solov'yov, Ilia; Lyalin, Andrey G.; Greiner, Walter
2004-01-01
framework for modelling the fusion process of noble gas clusters is presented. We report the striking correspondence of the peaks in the experimentally measured abundance mass spectra with the peaks in the size-dependence of the second derivative of the binding energy per atom calculated for the chain...... of the noble gas clusters up to 150 atoms....
The role of hand calculations in ground water flow modeling.
Haitjema, Henk
2006-01-01
Most ground water modeling courses focus on the use of computer models and pay little or no attention to traditional analytic solutions to ground water flow problems. This shift in education seems logical. Why waste time to learn about the method of images, or why study analytic solutions to one-dimensional or radial flow problems? Computer models solve much more realistic problems and offer sophisticated graphical output, such as contour plots of potentiometric levels and ground water path lines. However, analytic solutions to elementary ground water flow problems do have something to offer over computer models: insight. For instance, an analytic one-dimensional or radial flow solution, in terms of a mathematical expression, may reveal which parameters affect the success of calibrating a computer model and what to expect when changing parameter values. Similarly, solutions for periodic forcing of one-dimensional or radial flow systems have resulted in a simple decision criterion to assess whether or not transient flow modeling is needed. Basic water balance calculations may offer a useful check on computer-generated capture zones for wellhead protection or aquifer remediation. An easily calculated "characteristic leakage length" provides critical insight into surface water and ground water interactions and flow in multi-aquifer systems. The list goes on. Familiarity with elementary analytic solutions and the capability of performing some simple hand calculations can promote appropriate (computer) modeling techniques, avoids unnecessary complexity, improves reliability, and is likely to save time and money. Training in basic hand calculations should be an important part of the curriculum of ground water modeling courses.
Microscopic Shell Model Calculations for the Fluorine Isotopes
Barrett, Bruce R.; Dikmen, Erdal; Maris, Pieter; Vary, James P.; Shirokov, Andrey M.
2015-10-01
Using a formalism based on the No Core Shell Model (NCSM), we have determined miscroscopically the core and single-particle energies and the effective two-body interactions that are the input to standard shell model (SSM) calculations. The basic idea is to perform a succession of a Okubo-Lee-Suzuki (OLS) transformation, a NCSM calculation, and a second OLS transformation to a further reduced space, such as the sd-shell, which allows the separation of the many-body matrix elements into an ``inert'' core part plus a few valence-nucleons calculation. In the present investigation we use this technique to calculate the properties of the nuclides in the Fluorine isotopic chain, using the JISP16 nucleon-nucleon interaction. The obtained SSM input, along with the results of the SSM calculations for the Fluorine isotopes, will be presented. This work supported in part by TUBITAK-BIDEB, the US DOE, the US NSF, NERSC, and the Russian Ministry of Education and Science.
Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.
2015-11-01
Prediction of the frequency-dependent dielectric function of thin films poses computational challenges, and at the same time experimental characterization by spectroscopic ellipsometry remains difficult to interpret because of changes in stoichiometry and surface morphology, temperature, thickness of the film, or substrate. In this work, we report calculations for titanium nitride (TiN), a promising material for plasmonic applications because of less loss and other practical advantages compared to noble metals. We investigated structural, electronic, and optical properties of stoichiometric bulk TiN, as well as of the TiN(100), TiN(110), and TiN(111) outermost surfaces. Density functional theory (DFT) and many-body GW methods (Green's (G) function-based approximation with screened Coulomb interaction (W)) were used, ranging from G0W0, GW0 to partially self-consistent sc-GW0, as well as the GW-BSE (Bethe-Salpeter equation) and time-dependent DFT (TDDFT) methods for prediction of the optical properties. Structural parameters and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity, and the electron energy loss spectrum demonstrated consistency with experiment at the GW0-BSE level. Deviations from experimental data are expected due to varying experimental conditions. Comparison of our results to spectroscopic ellipsometry data for realistic nanostructures has shown that although TDDFT may provide a computationally feasible level of theory in evaluation of the dielectric function, application is subject to validation with GW-BSE calculations.
Shell-model calculations of nuclei around mass 130
Teruya, E.; Yoshinaga, N.; Higashiyama, K.; Odahara, A.
2015-09-01
Shell-model calculations are performed for even-even, odd-mass, and doubly-odd nuclei of Sn, Sb, Te, I, Xe, Cs, and Ba isotopes around mass 130 using the single-particle space made up of valence nucleons occupying the 0 g7 /2 ,1 d5 /2 ,2 s1 /2 ,0 h11 /2 , and 1 d3 /2 orbitals. The calculated energies and electromagnetic transitions are compared with the experimental data. In addition, several typical isomers in this region are investigated.
Particle-rotor-model calculations in 125I
Indian Academy of Sciences (India)
Hariprakash Sharma; B Sethi; P Banerjee; Ranjana Goswami; R K Bhandari; Jahan Singh
2001-07-01
Recent experimental data on 125I has revealed several interesting structural features. These include the observation of a three quasiparticle band, prolate and oblate deformed bands, signature inversion in the yrast positive-parity band and identiﬁcation of the unfavoured ℎ11/2 band showing very large signature splitting. In the present work, particle-rotor-model calculations have been performed for the ℎ11/2 band, using an axially symmetric deformed Nilsson potential. The calculations reproduce the experimental results well and predict a moderate prolate quadrupole deformation of about 0.2 for the band.
Carbon footprint calculation model for the Mexican food equivalent system
Directory of Open Access Journals (Sweden)
Salvador Ruiz Cerrillo
2017-06-01
Full Text Available Introduction: the impact environment trough the anthropogenic action has been contributed to the fast production of greenhouse gases effect (GHG, a way to estimate the quantity of these substances is the carbon footprint (CF, nowadays it does not exist enough models for the calculation of food carbon footprint. Objective: the aim of this study was to design a calculation model for the measurement of the carbon footprint on the Mexican food equivalent system. Methods: it was about a retrospective study, a bibliographic review was made with original and review articles in different specialized researchers, there were included publications in English and Spanish, also published from 2000 to 2016. Results: a reference table was proposed for the food carbon footprint calculation on the Mexican food equivalent system trough the carbon intensity indicator, which is determined by the grams of emissions equivalents of carbon dioxide (CO2 in relation with the energetic contribution of each food equivalent. Conclusion: in a conclusion manner, estimating food carbon footprint is still a challenge, mean while the calculation models proposal is important to estimate the production of GHG trough a more sustainable food system.
Energy Technology Data Exchange (ETDEWEB)
Dellin, T.A.; Fish, M.J.; Yang, C.L.
1981-08-01
DELSOL2 is a revised and substantially extended version of the DELSOL computer program 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. 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 external 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. The advantages of speed and accuracy characteristic of Version I are maintained in DELSOL2.
Ying, Zhang; Zhengqiang, Li; Yan, Wang
2014-03-01
Anthropogenic aerosols are released into the atmosphere, which cause scattering and absorption of incoming solar radiation, thus exerting a direct radiative forcing on the climate system. Anthropogenic Aerosol Optical Depth (AOD) calculations are important in the research of climate changes. Accumulation-Mode Fractions (AMFs) as an anthropogenic aerosol parameter, which are the fractions of AODs between the particulates with diameters smaller than 1μm and total particulates, could be calculated by AOD spectral deconvolution algorithm, and then the anthropogenic AODs are obtained using AMFs. In this study, we present a parameterization method coupled with an AOD spectral deconvolution algorithm to calculate AMFs in Beijing over 2011. All of data are derived from AErosol RObotic NETwork (AERONET) website. The parameterization method is used to improve the accuracies of AMFs compared with constant truncation radius method. We find a good correlation using parameterization method with the square relation coefficient of 0.96, and mean deviation of AMFs is 0.028. The parameterization method could also effectively solve AMF underestimate in winter. It is suggested that the variations of Angstrom indexes in coarse mode have significant impacts on AMF inversions.
Calculation Model and Simulation of Warship Damage Probability
Institute of Scientific and Technical Information of China (English)
TENG Zhao-xin; ZHANG Xu; YANG Shi-xing; ZHU Xiao-ping
2008-01-01
The combat efficiency of mine obstacle is the focus of the present research. Based on the main effects that mine obstacle has on the target warship damage probability such as: features of mines with maneuverability, the success rate of mine-laying, the hit probability, mine reliability and action probability, a calculation model of target warship mine-encounter probability is put forward under the condition that the route selection of target warships accords with even distribution and the course of target warships accords with normal distribution. And a damage probability model of mines with maneuverability to target warships is set up, a simulation way proved the model to be a high practicality.
Modification method of numerical calculation of heat flux over dome based on turbulence models
Zhang, Daijun; Luo, Haibo; Zhang, Junchao; Zhang, Xiangyue
2016-10-01
For the optical guidance system flying at low altitude and high speed, the calculation of turbulent convection heat transfer over its dome is the key to designing this kind of aircraft. RANS equations-based turbulence models are of high computation efficiency and their calculation accuracy can satisfy the engineering requirement. But for the calculation of the flow in the shock layer of strong entropy and pressure disturbances existence, especially of aerodynamic heat, some parameters in the RANS energy equation are necessary to be modified. In this paper, we applied turbulence models on the calculation of the heat flux over the dome of sphere-cone body at zero attack. Based on Billig's results, the shape and position of detached shock were extracted in flow field using multi-block structured grid. The thermal conductivity of the inflow was set to kinetic theory model with respect to temperature. When compared with Klein's engineering formula at the stagnation point, we found that the results of turbulent models were larger. By analysis, we found that the main reason of larger values was the interference from entropy layer to boundary layer. Then thermal conductivity of inflow was assigned a fixed value as equivalent thermal conductivity in order to compensate the overestimate of the turbulent kinetic energy. Based on the SST model, numerical experiments showed that the value of equivalent thermal conductivity was only related with the Mach number. The proposed modification approach of equivalent thermal conductivity for inflow in this paper could also be applied to other turbulence models.
Directory of Open Access Journals (Sweden)
Lihua Xiao
2011-06-01
Full Text Available The electronic structure and the optical performance of YB6 were investigated by first-principles calculations within the framework of density functional theory. It was found that the calculated results are in agreement with the relevant experimental data. Our theoretical studies showed that YB6 is a promising solar radiation shielding material for windows.
Atmospheric neutrino flux calculation using the NRLMSISE00 atmospheric model
Honda, M; Kajita, T; Kasahara, K; Midorikawa, S
2015-01-01
In this paper, we extend the calculation of the atmospheric neutrino flux~\\cite{hkkm2004,hkkms2006,hkkm2011} to the sites in polar and tropical regions. In our earliest full 3D-calculation~\\cite{hkkm2004}, we used DPMJET-III~\\cite{dpm} for the hadronic interaction model above 5~GeV, and NUCRIN~\\cite{nucrin} below 5~GeV. We modified DPMJET-III as in Ref.~\\cite{hkkms2006} to reproduce the experimental muon spectra better, mainly using the data observed by BESS group~\\cite{BESSTeVpHemu}. In a recent work~\\cite{hkkm2011}, we introduced JAM interaction model for the low energy hadronic interactions. JAM is a nuclear interaction model developed with PHITS (Particle and Heavy-Ion Transport code System)~\\cite{phits}. In Ref.~\\cite{hkkm2011}, we could reproduce the observed muon flux at the low energies at balloon altitude with DPMJET-III above 32 GeV and JAM below that better than the combination of DPMJET-III above 5~GeV and NUCRIN below that. Besides the interaction model, we have also improved the calculation sche...
Completely integrable models of nonlinear optics
Indian Academy of Sciences (India)
Andrey I Maimistov
2001-11-01
The models of the nonlinear optics in which solitons appeared are considered. These models are of paramount importance in studies of nonlinear wave phenomena. The classical examples of phenomena of this kind are the self-focusing, self-induced transparency and parametric interaction of three waves. At present there are a number of theories based on completely integrable systems of equations, which are, both, generations of the original known models and new ones. The modiﬁed Korteweg-de Vries equation, the nonlinear Schrödinger equation, the derivative nonlinear Schrödinger equation, Sine–Gordon equation, the reduced Maxwell–Bloch equation, Hirota equation, the principal chiral ﬁeld equations, and the equations of massive Thirring model are some soliton equations, which are usually to be found in nonlinear optics theory.
Directory of Open Access Journals (Sweden)
N. S. Labidi
2013-01-01
Full Text Available The semiempirical AM1 SCF method is used to study the first static hyperpolarizabilities β of some novel mono-O-Hydroxy bidentate Schiff base in which electron donating (D and electron accepting (A groups were introduced on either side of the Schiff base ring system. Geometries of all molecules were optimized at the semiempirical AM1. The first static hyperpolarizabilities of these molecules were calculated using Hyperchem package. To understand this phenomenon in the context of molecular orbital picture, we examined the molecular HOMO and molecular LUMO generated via Hyperchem. The study reveals that the mono-O-Hydroxy bidentate Schiff bases have large β values and hence in general may have potential applications in the development of nonlinear optical materials.
An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra
Liégeois, Vincent; Ruud, Kenneth; Champagne, Benoît
2007-11-01
We present an analytical time-dependent Hartree-Fock algorithm for the calculation of the derivatives of the electric dipole-magnetic dipole polarizability with respect to atomic Cartesian coordinates. Combined with analogous procedures to determine the derivatives of the electric dipole-electric dipole and electric dipole-electric quadrupole polarizabilities, it enables a fully analytical evaluation of the three frequency-dependent vibrational Raman optical activity (VROA) invariants within the harmonic approximation. The procedure employs traditional non-London atomic orbitals, and the gauge-origin dependence of the VROA intensities has, therefore, been assessed for the commonly used aug-cc-pVDZ and rDPS:3-21G basis sets.
Synthetic vision and emotion calculation in intelligent virtual human modeling.
Zhao, Y; Kang, J; Wright, D K
2007-01-01
The virtual human technique can already provide vivid and believable human behaviour in more and more scenarios. Virtual humans are expected to replace real humans in hazardous situations to undertake tests and feed back valuable information. This paper will introduce a virtual human with a novel collision-based synthetic vision, short-term memory model and a capability to implement emotion calculation and decision making. The virtual character based on this model can 'see' what is in its field of view (FOV) and remember those objects. After that, a group of affective computing equations have been introduced. These equations have been implemented into a proposed emotion calculation process to enlighten emotion for virtual intelligent humans.
Black Hole Entropy Calculation in a Modified Thin Film Model
Indian Academy of Sciences (India)
Jingyi Zhang
2011-03-01
The thin film model is modified to calculate the black hole entropy. The difference from the original method is that the Parikh–Wilczek tunnelling framework is introduced and the self-gravitation of the emission particles is taken into account. In terms of our improvement, if the entropy is still proportional to the area, then the emission energy of the particles will satisfy = /360.
Study on calculation model of road lighting visibility
Institute of Scientific and Technical Information of China (English)
无
2010-01-01
Visibility is an evaluation index for road lighting, which comprehensively influences the vision reliability of drivers and is a key factor for road lighting safety and energy saving. This paper introduces the concept of road lighting visibility and its influencing factors. It also explains the small target visibility calculation model for road lighting design, and describes the significance of establishing urban road lighting visibility standards from a point of view of visual function and visual comfort of drivers.
IBAR: Interacting boson model calculations for large system sizes
Casperson, R. J.
2012-04-01
Scaling the system size of the interacting boson model-1 (IBM-1) into the realm of hundreds of bosons has many interesting applications in the field of nuclear structure, most notably quantum phase transitions in nuclei. We introduce IBAR, a new software package for calculating the eigenvalues and eigenvectors of the IBM-1 Hamiltonian, for large numbers of bosons. Energies and wavefunctions of the nuclear states, as well as transition strengths between them, are calculated using these values. Numerical errors in the recursive calculation of reduced matrix elements of the d-boson creation operator are reduced by using an arbitrary precision mathematical library. This software has been tested for up to 1000 bosons using comparisons to analytic expressions. Comparisons have also been made to the code PHINT for smaller system sizes. Catalogue identifier: AELI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AELI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 28 734 No. of bytes in distributed program, including test data, etc.: 4 104 467 Distribution format: tar.gz Programming language: C++ Computer: Any computer system with a C++ compiler Operating system: Tested under Linux RAM: 150 MB for 1000 boson calculations with angular momenta of up to L=4 Classification: 17.18, 17.20 External routines: ARPACK (http://www.caam.rice.edu/software/ARPACK/) Nature of problem: Construction and diagonalization of large Hamiltonian matrices, using reduced matrix elements of the d-boson creation operator. Solution method: Reduced matrix elements of the d-boson creation operator have been stored in data files at machine precision, after being recursively calculated with higher than machine precision. The Hamiltonian matrix is calculated and diagonalized, and the requested transition strengths are calculated
Optical model for light distribution during transscleral cyclophotocoagulation
Energy Technology Data Exchange (ETDEWEB)
Nemati, B.; Dunn, A.; Welch, A.J.; Rylander, H.G. III [Medical Optics Laboratory, Biomedical Engineering Program, ENS 610, University of Texas, Austin, Texas 78712 (United States)
1998-02-01
Transscleral cyclophotocoagulation (TSCPC) is currently performed clinically as an effective treatment for end-stage glaucoma. We develop a theoretical model for the analysis of optical attenuation phenomena during TSCPC as a basis for selection of an optimal wavelength. A multilayered Monte Carlo model was developed to calculate the fluence and the rate of heat generation in each tissue layer for the wavelengths of Nd:YAG, diode, ruby, krypton yellow, and argon lasers. Of the five wavelengths under study, our theoretical results suggest that the diode laser wavelength offers the best penetration through the conjunctiva, sclera, and ciliary muscle and highest absorption within the ciliary pigment epithelium. {copyright} 1998 Optical Society of America.
An efficient tool to calculate two-dimensional optical spectra for photoactive molecular complexes
Duan, Hong-Guang; Nalbach, Peter; Thorwart, Michael
2015-01-01
We combine the coherent modified Redfield theory (CMRT) with the equation of motion-phase matching approach (PMA) to calculate two-dimensional photon echo spectra for photoactive molecular complexes with an intermediate strength of the coupling to their environment. Both techniques are highly efficient, yet they involve approximations at different levels. By explicitly comparing with the numerically exact quasi-adiabatic path integral approach, we show for the Fenna-Matthews-Olson complex that the CMRT describes the decay rates in the population dynamics well, but final stationary populations and the oscillation frequencies differ slightly. In addition, we use the combined CMRT+PMA to calculate two-dimensional photon-echo spectra for a simple dimer model. We find excellent agreement with the exact path integral calculations at short waiting times where the dynamics is still coherent. For long waiting times, differences occur due to different final stationary states, specifically for strong system-bath couplin...
Optical models for silicon solar cells
Energy Technology Data Exchange (ETDEWEB)
Marshall, T.; Sopori, B. [National Renewable Energy Lab., Golden, CO (United States)
1995-08-01
Light trapping is an important design feature for high-efficiency silicon solar cells. Because light trapping can considerably enhance optical absorption, a thinner substrate can be used which, in turn, can lower the bulk carrier recombination and concommitantly increase open-circuit voltage, and fill factor of the cell. The basic concepts of light trapping are similar to that of excitation of an optical waveguide, where a prism or a grating structure increases the phase velocity of the incoming optical wave such that waves propagated within the waveguide are totally reflected at the interfaces. Unfortunately, these concepts break down because the entire solar cell is covered with such a structure, making it necessary to develop new analytical approaches to deal with incomplete light trapping in solar cells. This paper describes two models that analyze light trapping in thick and thin solar cells.
Bodermann, Bernd; Ehret, Gerd
2005-08-01
High resolution optical microscopy is still an important instrument for dimensional characterisation of micro- und nanostructures. For precise measurements of dimensional quantities a highly accurate modelling of the optical imaging on the basis of rigorous diffraction calculation is essential, which accounts for both the polarisation effects and the 2D or 3D geometry of the structures. Some applications like for example the measurements of linewidths on photomasks demands for measurement uncertainties of few nm or less. For these requirements the numerical and the model induced uncertainty, respectively, may be limiting factors even for sophisticated modelling software. At PTB we use two different rigorous grating diffraction models for modelling of the intensity distribution in the image plane, the rigorous coupled wave analysis (RCWA) method and the finite elements (FEM) method. In order to evaluate the performance of both methods we performed comparative calculations on the basis of a test suite of binary chrome on glass gratings with different line widths reaching from 100nm to 10μm, and with different line/space ratios between 0.01 and 100. We present results of this comparison for TE, TM and unpolarised Koehler illumination of the grating. Residual deviations between both methods and the resulting measurement uncertainty and related to the corresponding time consumptions are considered.
A review of Higgs mass calculations in supersymmetric models
DEFF Research Database (Denmark)
Draper, P.; Rzehak, H.
2016-01-01
related to the electroweak hierarchy problem. Perhaps the most extensively studied examples are supersymmetric models, which, while capable of producing a 125 GeV Higgs boson with SM-like properties, do so in non-generic parts of their parameter spaces. We review the computation of the Higgs mass...... in the Minimal Supersymmetric Standard Model, in particular the large radiative corrections required to lift mh to 125 GeV and their calculation via Feynman-diagrammatic and effective field theory techniques. This review is intended as an entry point for readers new to the field, and as a summary of the current...
Calculation of precise firing statistics in a neural network model
Cho, Myoung Won
2017-08-01
A precise prediction of neural firing dynamics is requisite to understand the function of and the learning process in a biological neural network which works depending on exact spike timings. Basically, the prediction of firing statistics is a delicate manybody problem because the firing probability of a neuron at a time is determined by the summation over all effects from past firing states. A neural network model with the Feynman path integral formulation is recently introduced. In this paper, we present several methods to calculate firing statistics in the model. We apply the methods to some cases and compare the theoretical predictions with simulation results.
Calculation of statistical entropic measures in a model of solids
Sanudo, Jaime
2012-01-01
In this work, a one-dimensional model of crystalline solids based on the Dirac comb limit of the Kronig-Penney model is considered. From the wave functions of the valence electrons, we calculate a statistical measure of complexity and the Fisher-Shannon information for the lower energy electronic bands appearing in the system. All these magnitudes present an extremal value for the case of solids having half-filled bands, a configuration where in general a high conductivity is attained in real solids, such as it happens with the monovalent metals.
Modeling Considerations for Ingestion Pathway Dose Calculations Using CAP88.
Stuenkel, David
2017-04-01
The CAP88-PC computer model was developed by the U.S. Environmental Protection Agency to demonstrate compliance under the National Emission Standards for Hazardous Air Pollutants (NESHAPS). The program combines atmospheric transport models with the terrestrial food chain models in the U.S. Nuclear Regulatory Commission Regulatory Guide 1.109 to compute the radionuclide concentrations in the air, on ground surfaces and plants, and the concentrations in food to estimate the dose to individuals living in the area around a facility emitting radionuclides into the atmosphere. CAP88 allows the user to select the size of the assessment area and the receptor locations used to calculate the radionuclide concentrations in non-leafy vegetables, leafy vegetables, milk, and meat consumed by the receptors. Depending on the food scenario selected and the type of calculation ("Population" or "Individual") chosen, the annual effective dose from ingestion can depend on both the size of the assessment area and the location of the receptors. Illustrative examples demonstrate the effect of the choice of these input parameters on the annual effective dose from ingestion. An understanding of the model used in CAP88 and the differences between "Population" and "Individual" run types will enable the CAP88 user to better model the ingestion dose.
Effective optical constants of silver nanofilms calculated in wide frequency range
Tsysar, Kseniya M.; Andreev, Valery G.; Vdovin, Vladimir A.
2016-12-01
The optical properties of Ag ultrathin films in dependence of their thickness are studied theoretically in a wavelength range 0.3 - 10 μm. The extinction coefficient (k) and refractive index (n) for thin Ag films with smooth surface structure are calculated with software package VASP. It was found the effect of growth of extinction coefficient and shift of its peak into long wavelength range with the thickness increasing. The effect is explained by the significant increasing of the surface electron states. Refractive index n is increased with the wavelength growth and attains saturation value ns at the wavelength λs. The thicker the films the higher the magnitude of ns and the larger the wavelength λs. Our results of calculations of k(λ) are in a good agreement with experimental data from ref.[25]. The difference in magnitudes of n obtained experimentally and theoretically can be explained by the formation of Ag nanoclusters on the surface of sputtered film.
Calculation of bandwidth from index profiles of optical fibers. 1: Theory.
Marcuse, D
1979-06-15
This paper describes a method for calculating the impulse response and bandwidth of multimode optical fibers from measured refractive-index profiles obtained either from the fiber itself or from its preform. The computational method is based on the WKB solution of the guided-mode problem. First, the pulse delay time of each mode is calculated. The different arrival times of impulses carried by the modes are then used to construct the shape of the impulse response curve whose Fourier transform may be used to predict the signal bandwidth of the multimode fiber. By omitting mode groups or weighting the power distribution among the modes, the influence of certain mode groups on pulse distortion can be studied separately. Dispersion of the host material and of one dopant can be taken into account. The method has been used to study the effects of deviations from the desired perfect index profile and the influence of a central dip. The practical value of the computer program is its ability to predict fiber performance from index measurements made on preforms even before the fiber is drawn.
Energy Technology Data Exchange (ETDEWEB)
Guemou, M., E-mail: guemoumhamed7@gmail.com [Engineering Physics Laboratory, University Ibn Khaldoun of Tiaret, BP 78-Zaaroura, Tiaret 14000 (Algeria); Bouhafs, B. [Modelling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes (Algeria); Abdiche, A. [Applied Materials Laboratory, Research Center, University of Sidi Bel Abbes, 22000 Sidi Bel Abbes (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria); Al Douri, Y. [Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, Perlis (Malaysia); Bin Omran, S. [Department of Physics and Astronomy, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia)
2012-04-15
Density functional calculations are performed to study the structural, electronic and optical properties of technologically important B{sub x}Ga{sub 1-x}As ternary alloys. The calculations are based on the total-energy calculations within the full-potential augmented plane-wave (FP-LAPW) method. For exchange-correlation potential, local density approximation (LDA) and the generalized gradient approximation (GGA) have been used. The structural properties, including lattice constants, bulk modulus and their pressure derivatives, are in very good agreement with the available experimental and theoretical data. The electronic band structure, density of states for the binary compounds and their ternary alloys are given. The dielectric function and the refractive index are also calculated using different models. The obtained results compare very well with previous calculations and experimental measurements.
DFT calculations of electronic and optical properties of SrS with LDA, GGA and mGGA functionals
Sharma, Shatendra; Sharma, Jyotsna; Sharma, Yogita
2016-05-01
The theoretical investigations of electronic and optical properties of SrS are made using the first principle DFT calculations. The calculations are performed for the local-density approximation (LDA), generalized gradient approximation (GGA) and for an alternative form of GGA i.e. metaGGA for both rock salt type (B1, Fm3m) and cesium chloride (B2, Pm3m) structures. The band structure, density of states and optical spectra are calculated under various available functional. The calculations with LDA and GGA functional underestimate the values of band gaps with all functional, however the values with mGGA show reasonably good agreement with experimental and those calculated by using other methods.
RxGen General Optical Model Prescription Generator
Sigrist, Norbert
2012-01-01
RxGen is a prescription generator for JPL's in-house optical modeling software package called MACOS (Modeling and Analysis for Controlled Optical Systems), which is an expert optical analysis software package focusing on modeling optics on dynamic structures, deformable optics, and controlled optics. The objectives of RxGen are to simplify and automate MACOS prescription generations, reducing errors associated with creating such optical prescriptions, and improving user efficiency without requiring MACOS proficiency. RxGen uses MATLAB (a high-level language and interactive environment developed by MathWorks) as the development and deployment platform, but RxGen can easily be ported to another optical modeling/analysis platform. Running RxGen within the modeling environment has the huge benefit that variations in optical models can be made an integral part of the modeling state. For instance, optical prescription parameters determined as external functional dependencies, optical variations by controlling the in-/exclusion of optical components like sub-systems, and/or controlling the state of all components. Combining the mentioned capabilities and flexibilities with RxGen's optical abstraction layer completely eliminates the hindering aspects for requiring proficiency in writing/editing MACOS prescriptions, allowing users to focus on the modeling aspects of optical systems, i.e., increasing productivity and efficiency. RxGen provides significant enhancements to MACOS and delivers a framework for fast prototyping as well as for developing very complex controlled optical systems.
Nuclear model calculations on cyclotron production of {sup 51}Cr
Energy Technology Data Exchange (ETDEWEB)
Kakavand, Tayeb [Imam Khomeini International Univ., Qazvin (Iran, Islamic Republic of). Dept. of Physics; Aboudzadeh, Mohammadreza [Nuclear Science and Technology Research Institute/AEOI, Karaj (Iran, Islamic Republic of). Agricultural, Medical and Industrial Research School; Farahani, Zahra; Eslami, Mohammad [Zanjan Univ. (Iran, Islamic Republic of). Dept. of Physics
2015-12-15
{sup 51}Cr (T{sub 1/2} = 27.7 d), which decays via electron capture (100 %) with 320 keV gamma emission (9.8 %), is a radionuclide with still a large application in biological studies. In this work, ALICE/ASH and TALYS nuclear model codes along with some adjustments are used to calculate the excitation functions for proton, deuteron, α-particle and neutron induced on various targets leading to the production of {sup 51}Cr radioisotope. The production yields of {sup 51}Cr from various reactions are determined using the excitation function calculations and stopping power data. The results are compared with corresponding experimental data and discussed from point of view of feasibility.
A simplified analytical random walk model for proton dose calculation
Yao, Weiguang; Merchant, Thomas E.; Farr, Jonathan B.
2016-10-01
We propose an analytical random walk model for proton dose calculation in a laterally homogeneous medium. A formula for the spatial fluence distribution of primary protons is derived. The variance of the spatial distribution is in the form of a distance-squared law of the angular distribution. To improve the accuracy of dose calculation in the Bragg peak region, the energy spectrum of the protons is used. The accuracy is validated against Monte Carlo simulation in water phantoms with either air gaps or a slab of bone inserted. The algorithm accurately reflects the dose dependence on the depth of the bone and can deal with small-field dosimetry. We further applied the algorithm to patients’ cases in the highly heterogeneous head and pelvis sites and used a gamma test to show the reasonable accuracy of the algorithm in these sites. Our algorithm is fast for clinical use.
Institute of Scientific and Technical Information of China (English)
WU Tao; WANG Xin-Bing
2011-01-01
An ion flux and its kinetic energy spectrum are obtained using a self similar spherically symmetric fluid model of expansion of a collisionless plasma into vacuum. According to the ion flux and energy distribution, the collector optical lifetime is estimated by knowledge of the sputtering yield of conventional Mo/Si multilayer coatings for the CO2 and Nd:YAG pulsed-laser produced plasmas based on the minimum mass tin droplet target without debris mitigation. The results show that the longer wavelength of the CO2 laser produced plasma light source is more suitable for extreme ultraviolet lithography than Nd:YAG laser in respect of fast ion debris induced sputtering damage to the collector mirror.%@@ An ion flux and its kinetic energy spectrum are obtained using a self similar spherically symmetric fluid model of expansion of a collisionless plasma into vacuum.According to the ion flux and energy distribution,the collector optical lifetime is estimated by knowledge of the sputtering yield of conventional Mo/Si multilayer coatings for the CO2 and Nd:YAG pulsed-laser produced plasmas based on the minimum mass tin droplet target without debris mitigation.The results show that the longer wavelength of the CO2 laser produced plasma light source is more suitable for extreme ultraviolet lithography than Nd:YAG laser in respect of fast ion debris induced sputtering damage to the collector mirror.
EMPIRICAL MODEL FOR HYDROCYCLONES CORRECTED CUT SIZE CALCULATION
Directory of Open Access Journals (Sweden)
André Carlos Silva
2012-12-01
Full Text Available Hydrocyclones are devices worldwide used in mineral processing for desliming, classification, selective classification, thickening and pre-concentration. A hydrocyclone is composed by one cylindrical and one conical section joint together, without any moving parts and it is capable of perform granular material separation in pulp. The mineral particles separation mechanism acting in a hydrocyclone is complex and its mathematical modelling is usually empirical. The most used model for hydrocyclone corrected cut size is proposed by Plitt. Over the years many revisions and corrections to Plitt´s model were proposed. The present paper shows a modification in the Plitt´s model constant, obtained by exponential regression of simulated data for three different hydrocyclones geometry: Rietema, Bradley and Krebs. To validate the proposed model literature data obtained from phosphate ore using fifteen different hydrocyclones geometry are used. The proposed model shows a correlation equals to 88.2% between experimental and calculated corrected cut size, while the correlation obtained using Plitt´s model is 11.5%.
Nonlinear optical model for strip plasmonic waveguides
DEFF Research Database (Denmark)
Lysenko, Oleg; Bache, Morten; Lavrinenko, Andrei
2016-01-01
This paper presents a theoretical model of nonlinear optical properties for strip plasmonic waveguides. The particular waveguides geometry that we investigate contains a gold core, adhesion layers, and silicon dioxide cladding. It is shown that the third-order susceptibility of the gold core...... significantly depends on the layer thickness and has the dominant contribution to the effective third-order susceptibility of the long-range plasmon polariton mode. This results in two nonlinear optical effects in plasmonic waveguides, which we experimentally observed and reported in [Opt. Lett. 41, 317 (2016......)]. The first effect is the nonlinear power saturation of the plasmonic mode, and the second effect is the spectral broadening of the plasmonic mode. Both nonlinear plasmonic effects can be used for practical applications and their appropriate model will be important for further developments in communication...
A Thermo-Optic Propagation Modeling Capability.
Energy Technology Data Exchange (ETDEWEB)
Schrader, Karl; Akau, Ron
2014-10-01
A new theoretical basis is derived for tracing optical rays within a finite-element (FE) volume. The ray-trajectory equations are cast into the local element coordinate frame and the full finite-element interpolation is used to determine instantaneous index gradient for the ray-path integral equation. The FE methodology (FEM) is also used to interpolate local surface deformations and the surface normal vector for computing the refraction angle when launching rays into the volume, and again when rays exit the medium. The method is implemented in the Matlab(TM) environment and compared to closed- form gradient index models. A software architecture is also developed for implementing the algorithms in the Zemax(TM) commercial ray-trace application. A controlled thermal environment was constructed in the laboratory, and measured data was collected to validate the structural, thermal, and optical modeling methods.
Kopparla, P.; Natraj, V.; Shia, R. L.; Spurr, R. J. D.; Crisp, D.; Yung, Y. L.
2015-12-01
Radiative transfer (RT) computations form the engine of atmospheric retrieval codes. However, full treatment of RT processes is computationally expensive, prompting usage of two-stream approximations in current exoplanetary atmospheric retrieval codes [Line et al., 2013]. Natraj et al. [2005, 2010] and Spurr and Natraj [2013] demonstrated the ability of a technique using principal component analysis (PCA) to speed up RT computations. In the PCA method for RT performance enhancement, empirical orthogonal functions are developed for binned sets of inherent optical properties that possess some redundancy; costly multiple-scattering RT calculations are only done for those few optical states corresponding to the most important principal components, and correction factors are applied to approximate radiation fields. Kopparla et al. [2015, in preparation] extended the PCA method to a broadband spectral region from the ultraviolet to the shortwave infrared (0.3-3 micron), accounting for major gas absorptions in this region. Here, we apply the PCA method to a some typical (exo-)planetary retrieval problems. Comparisons between the new model, called Universal Principal Component Analysis Radiative Transfer (UPCART) model, two-stream models and line-by-line RT models are performed, for spectral radiances, spectral fluxes and broadband fluxes. Each of these are calculated at the top of the atmosphere for several scenarios with varying aerosol types, extinction and scattering optical depth profiles, and stellar and viewing geometries. We demonstrate that very accurate radiance and flux estimates can be obtained, with better than 1% accuracy in all spectral regions and better than 0.1% in most cases, as compared to a numerically exact line-by-line RT model. The accuracy is enhanced when the results are convolved to typical instrument resolutions. The operational speed and accuracy of UPCART can be further improved by optimizing binning schemes and parallelizing the codes, work
Mixed-Symmetry Shell-Model Calculations in Nuclear Physics
Gueorguiev, V G
2010-01-01
We consider a novel approach to the nuclear shell model. The one-dimensional harmonic oscillator in a box is used to introduce the concept of an oblique-basis shell-model theory. By implementing the Lanczos method for diagonalization of large matrices, and the Cholesky algorithm for solving generalized eigenvalue problems, the method is applied to nuclei. The mixed-symmetry basis combines traditional spherical shell-model states with SU(3) collective configurations. We test the validity of this mixed-symmetry scheme on 24Mg and 44Ti. Results for 24Mg, obtained using the Wilthental USD intersection in a space that spans less than 10% of the full-space, reproduce the binding energy within 2% as well as an accurate reproduction of the low-energy spectrum and the structure of the states - 90% overlap with the exact eigenstates. In contrast, for an m-scheme calculation, one needs about 60% of the full space to obtain compatible results. Calculations for 44Ti support the mixed-mode scheme although the pure SU(3) ca...
MODEL OF FEES CALCULATION FOR ACCESS TO TRACK INFRASTRUCTURE FACILITIES
Directory of Open Access Journals (Sweden)
M. I. Mishchenko
2014-12-01
Full Text Available Purpose. The purpose of the article is to develop a one- and two-element model of the fees calculation for the use of track infrastructure of Ukrainian railway transport. Methodology. On the basis of this one can consider that when planning the planned preventive track repair works and the amount of depreciation charges the guiding criterion is not the amount of progress it is the operating life of the track infrastructure facilities. The cost of PPTRW is determined on the basis of the following: the classification track repairs; typical technological processes for track repairs; technology based time standards for PPTRW; costs for the work of people, performing the PPTRW, their hourly wage rates according to the Order 98-Ts; the operating cost of machinery; regulated list; norms of expenditures and costs of materials and products (they have the largest share of the costs for repairs; railway rates; average distances for transportation of materials used during repair; standards of general production expenses and the administrative costs. Findings. The models offered in article allow executing the objective account of expenses in travelling facilities for the purpose of calculation of the proved size of indemnification and necessary size of profit, the sufficient enterprises for effective activity of a travelling infrastructure. Originality. The methodological bases of determination the fees (payments for the use of track infrastructure on one- and two-element base taking into account the experience of railways in the EC countries and the current transport legislation were grounded. Practical value. The article proposes the one- and two-element models of calculating the fees (payments for the TIF use, accounting the applicable requirements of European transport legislation, which provides the expense compensation and income formation, sufficient for economic incentives of the efficient operation of the TIE of Ukrainian railway transport.
Model test and CFD calculation of a cavitating bulb turbine
Energy Technology Data Exchange (ETDEWEB)
Necker, J; Aschenbrenner, T, E-mail: joerg.necker@voith.co [Voith Hydro Holding GmbH and Co. KG Alexanderstrasse 11, 89522 Heidenheim (Germany)
2010-08-15
The flow in a horizontal shaft bulb turbine is calculated as a two-phase flow with a commercial Computational Fluid Dynamics (CFD-)-code including cavitation model. The results are compared with experimental results achieved at a closed loop test rig for model turbines. On the model test rig, for a certain operating point (i.e. volume flow, net head, blade angle, guide vane opening) the pressure behind the turbine is lowered (i.e. the Thoma-coefficient {sigma} is lowered) and the efficiency of the turbine is recorded. The measured values can be depicted in a so-called {sigma}-break curve or {eta}- {sigma}-diagram. Usually, the efficiency is independent of the Thoma-coefficient up to a certain value. When lowering the Thoma-coefficient below this value the efficiency will drop rapidly. Visual observations of the different cavitation conditions complete the experiment. In analogy, several calculations are done for different Thoma-coefficients {sigma}and the corresponding hydraulic losses of the runner are evaluated quantitatively. For a low {sigma}-value showing in the experiment significant efficiency loss, the the change of volume flow in the experiment was simulated. Besides, the fraction of water vapour as an indication of the size of the cavitation cavity is analyzed qualitatively. The experimentally and the numerically obtained results are compared and show a good agreement. Especially the drop in efficiency can be calculated with satisfying accuracy. This drop in efficiency is of high practical importance since it is one criterion to determine the admissible cavitation in a bulb-turbine. The visual impression of the cavitation in the CFD-analysis is well in accordance with the observed cavitation bubbles recorded on sketches and/or photographs.
Space resection model calculation based on Random Sample Consensus algorithm
Liu, Xinzhu; Kang, Zhizhong
2016-03-01
Resection has been one of the most important content in photogrammetry. It aims at the position and attitude information of camera at the shooting point. However in some cases, the observed values for calculating are with gross errors. This paper presents a robust algorithm that using RANSAC method with DLT model can effectually avoiding the difficulties to determine initial values when using co-linear equation. The results also show that our strategies can exclude crude handicap and lead to an accurate and efficient way to gain elements of exterior orientation.
Shell-model calculations for p-shell hypernuclei
Millener, D. J.
2012-01-01
The interpretation of hypernuclear gamma-ray data for p-shell hypernuclei in terms of shell-model calculations that include the coupling of Lambda- and Sigma-hypernuclear states is briefly reviewed. Next, Lambda 8Li, Lambda 8Be, and Lambda 9Li are considered, both to exhibit features of Lambda-Sigma coupling and as possible source of observed, but unassigned, hypernuclear gamma rays. Then, the feasibility of measuring the ground-state doublet spacing of Lambda 10Be, which, like Lambda 9Li, co...
Model and Calculation of Container Port Logistics Enterprises Efficiency Indexes
Directory of Open Access Journals (Sweden)
Xiao Hong
2013-04-01
Full Text Available The throughput of China’s container port is growing fast, but the earnings of inland port enterprises are not so good. Firstly ,the initial efficiency evaluation indexes of port logistics are reduced and screened by rough set model, and then logistics performance indexes weight are assigned by the rough totalitarian calculation method. As well, the rank of the indexes and the important indexes are picked up by combining with ABC management method. So the port logistics enterprises can monitor the key indexes to reduce cost and improve the efficiency of the logistics operations.
Engel-Vosko GGA calculations of the structural, electronic and optical properties of LiYO2
Muhammad, Nisar; Khan, Afzal; Haidar Khan, Shah; Sajjaj Siraj, Muhammad; Shah, Syed Sarmad Ali; Murtaza, Ghulam
2017-09-01
Structural, electronic and optical properties of lithium yttrium oxide (LiYO2) are investigated using density functional theory (DFT). These calculations are based on full potential linearized augmented plane wave (FP-LAPW) method implemented by WIEN2k. The generalized gradient approximation (GGA) is used as an exchange correlation potential with Perdew-Burk-Ernzerhof (PBE) and Engel-Vosko (EV) as exchange correlation functional. The structural properties are calculated with PBE-GGA as it gives the equilibrium lattice constants very close to the experimental values. While, the band structure and optical properties are calculated with EV-GGA obtain much closer results to their experimental values. Our calculations confirm LiYO2 as large indirect band gap semiconductor having band gap of 5.23 eV exhibiting the characteristics of ultrawide band gap materials showing the properties like higher critical breakdown field, higher temperature operation and higher radiation tolerance. In this article, we report the density of states (DOS) in terms of contribution from s, p, and d-states of the constituent atoms, the band structure, the electronic structure, and the frequency-dependent optical properties of LiYO2. The optical properties presented in this article reveal LiYO2 a suitable candidate for the field of optoelectronic and optical devices.
GMCALC: a calculator for the Georgi-Machacek model
Hartling, Katy; Logan, Heather E
2014-01-01
The Georgi-Machacek model adds scalar triplets to the Standard Model Higgs sector in such a way as to preserve custodial SU(2) symmetry in the scalar potential. This allows the triplets to have a non-negligible vacuum expectation value while satisfying constraints from the rho parameter. Depending on the parameters, the 125~GeV neutral Higgs particle can have couplings to WW and ZZ larger than in the Standard Model due to mixing with the triplets. The model also contains singly- and doubly-charged Higgs particles that couple to vector boson pairs at tree level (WZ and like-sign WW, respectively). GMCALC is a self-contained FORTRAN program that, given a set of input parameters, calculates the particle spectrum and tree-level couplings in the Georgi-Machacek model, checks theoretical and indirect constraints, and computes the branching ratios and total widths of the scalars. It also generates a param_card.dat file for MadGraph5 to be used with the corresponding FeynRules model implementation.
Mathematical Model and Programming in VBA Excel for Package Calculation
Directory of Open Access Journals (Sweden)
João Daniel Reis Lessa
2016-05-01
Full Text Available The industrial logistics is a fundamental pillar for the survival of companies in the actual increasingly competitive market. It is not exclusively about controlling the flow of external material between suppliers and the company, but for developing a detailed study of how to plan, control, handle and package those materials as well. Logistics activities must ensure the maximum efficiency in using corporate resources once they do not add value to the final product. The creation of a logistic plan, for each piece of the company’s production, has to adapt the demand parameters, seasonal or not, in the timeline. Thus, the definition of packaging (transportation and consumption must adjust in accordance with the demand, in order to allow the logistic planning to work, constantly, with order of economy batches. The packaging calculation for each part in every demand can become well complicated due to the large amount of parts in the production process. Automating the calculation process for choosing the right package for each piece is an effective method in logistics planning. This article will expose a simple and practical mathematical model for automating the packaging calculation and a logic program, created in Visual Basic language in the Excel software, used for creating graphic designs that show how the packages are being filled.
Calculating fermion masses in superstring derived standard-like models
Energy Technology Data Exchange (ETDEWEB)
Faraggi, A.E.
1996-04-01
One of the intriguing achievements of the superstring derived standard-like models in the free fermionic formulation is the possible explanation of the top quark mass hierarchy and the successful prediction of the top quark mass. An important property of the superstring derived standard-like models, which enhances their predictive power, is the existence of three and only three generations in the massless spectrum. Up to some motivated assumptions with regard to the light Higgs spectrum, it is then possible to calculate the fermion masses in terms of string tree level amplitudes and some VEVs that parameterize the string vacuum. I discuss the calculation of the heavy generation masses in the superstring derived standard-like models. The top quark Yukawa coupling is obtained from a cubic level mass term while the bottom quark and tau lepton mass terms are obtained from nonrenormalizable terms. The calculation of the heavy fermion Yukawa couplings is outlined in detail in a specific toy model. The dependence of the effective bottom quark and tau lepton Yukawa couplings on the flat directions at the string scale is examined. The gauge and Yukawa couplings are extrapolated from the string unification scale to low energies. Agreement with {alpha}{sub strong}, sin{sup 2} {theta}{sub W} and {alpha}{sub em} at M{sub Z} is imposed, which necessitates the existence of intermediate matter thresholds. The needed intermediate matter thresholds exist in the specific toy model. The effect of the intermediate matter thresholds on the extrapolated Yukawa couplings is studied. It is observed that the intermediate matter thresholds help to maintain the correct b/{tau} mass relation. It is found that for a large portion of the parameter space, the LEP precision data for {alpha}{sub strong}, sin{sup 2} {theta}{sub W} and {alpha}{sub em}, as well as the top quark mass and the b/{tau} mass relation can all simultaneously be consistent with the superstring derived standard-like models.
Kazakov, Vasily I.; Moskaletz, Dmitry O.; Moskaletz, Oleg D.
2016-04-01
A new, alternative theory of diffraction grating spectral device which is based on the mathematical analysis of the optical signal transformation from the input aperture of spectral device to result of photo detection is proposed. Exhaustive characteristics of the diffraction grating spectral device - its complex and power spread functions as the kernels of the corresponding integral operator, describing the optical signal transformation by spectral device is obtained. On the basis of the proposed alternative theory the possibility of using the diffraction grating spectral device for calculation of convolution and correlation of optical pulse signals is showed.
Green Network Planning Model for Optical Backbones
DEFF Research Database (Denmark)
Gutierrez Lopez, Jose Manuel; Riaz, M. Tahir; Jensen, Michael
2010-01-01
Communication networks are becoming more essential for our daily lives and critically important for industry and governments. The intense growth in the backbone traffic implies an increment of the power demands of the transmission systems. This power usage might have a significant negative effect...... on the environment in general. In network planning there are existing planning models focused on QoS provisioning, investment minimization or combinations of both and other parameters. But there is a lack of a model for designing green optical backbones. This paper presents novel ideas to be able to define...
Energy Technology Data Exchange (ETDEWEB)
Volodin, V. A., E-mail: volodin@isp.nsc.ru [Russian Academy of Sciences, Rzhanov Institute of Semiconductor Physics, Siberian Branch (Russian Federation); Sachkov, V. A. [Russian Academy of Sciences, Omsk Scientific Center, Siberian Branch (Russian Federation); Sinyukov, M. P. [Russian Academy of Sciences, Rzhanov Institute of Semiconductor Physics, Siberian Branch (Russian Federation)
2015-05-15
The angular anisotropy of interface phonons and their interaction with optical phonons in (001) GaAs/AlAs superlattices are calculated and experimentally studied. Experiments were performed by Raman light scattering in different scattering geometries for phonons with the wave vector directed normally to the superlattice and along its layers. Phonon frequencies were calculated by the extended Born method taking the Coulomb interaction into account in the rigid-ion approximation. Raman scattering spectra were calculated in the Volkenshtein bond-polarizability approximation. Calculations confirmed that the angular anisotropy of phonons observed in experiments appears due to interaction (mixing) of optical phonons, in which atoms are mainly displaced normally to superlattices, with interface phonons (TO-IF modes). In the scattering geometry, when the wave vector lies in the plane of superlattice layers, the mixed TO-IF modes are observed under nonresonance conditions. The Raman spectra for TO-IF modes depend on the mixing of atoms at heteroboundaries.
Volodin, V. A.; Sachkov, V. A.; Sinyukov, M. P.
2015-05-01
The angular anisotropy of interface phonons and their interaction with optical phonons in (001) GaAs/AlAs superlattices are calculated and experimentally studied. Experiments were performed by Raman light scattering in different scattering geometries for phonons with the wave vector directed normally to the superlattice and along its layers. Phonon frequencies were calculated by the extended Born method taking the Coulomb interaction into account in the rigid-ion approximation. Raman scattering spectra were calculated in the Volkenshtein bond-polarizability approximation. Calculations confirmed that the angular anisotropy of phonons observed in experiments appears due to interaction (mixing) of optical phonons, in which atoms are mainly displaced normally to superlattices, with interface phonons (TO-IF modes). In the scattering geometry, when the wave vector lies in the plane of superlattice layers, the mixed TO-IF modes are observed under nonresonance conditions. The Raman spectra for TO-IF modes depend on the mixing of atoms at heteroboundaries.
Recent Developments in No-Core Shell-Model Calculations
Energy Technology Data Exchange (ETDEWEB)
Navratil, P; Quaglioni, S; Stetcu, I; Barrett, B R
2009-03-20
We present an overview of recent results and developments of the no-core shell model (NCSM), an ab initio approach to the nuclear many-body problem for light nuclei. In this aproach, we start from realistic two-nucleon or two- plus three-nucleon interactions. Many-body calculations are performed using a finite harmonic-oscillator (HO) basis. To facilitate convergence for realistic inter-nucleon interactions that generate strong short-range correlations, we derive effective interactions by unitary transformations that are tailored to the HO basis truncation. For soft realistic interactions this might not be necessary. If that is the case, the NCSM calculations are variational. In either case, the ab initio NCSM preserves translational invariance of the nuclear many-body problem. In this review, we, in particular, highlight results obtained with the chiral two- plus three-nucleon interactions. We discuss efforts to extend the applicability of the NCSM to heavier nuclei and larger model spaces using importance-truncation schemes and/or use of effective interactions with a core. We outline an extension of the ab initio NCSM to the description of nuclear reactions by the resonating group method technique. A future direction of the approach, the ab initio NCSM with continuum, which will provide a complete description of nuclei as open systems with coupling of bound and continuum states is given in the concluding part of the review.
[Diffusion factor calculation for TIP4P model of water].
Zlenko, D V
2012-01-01
A molecular dynamics study has been undertaken for a model of liquid TIP4P water. Thermal dependencies of water density and radial distribution functions were calculated for model verification. Three methods have been used for calculation of diffusion factor thermal dependencies. Their sensitivity to molecular system size and length of used trajectory has been analyzed. It has been shown that Green-Kubo formula-based approach which associates diffusion factor with speed autocorrelation function integral is preferred in case of short MD simulations. The second approach based on Einstein equation which associates mean square displacement of molecule with time is preferred in case of long simulations. It has been also demonstrated that it is possible to modify the second approach to make it more stable and reliable. This modification is to use a slope of the graph of the mean square displacement on time as the estimation of the diffusion factor instead of the ratio of molecule mean square displacement and time.
Khadraoui, Z.; Horchani-Naifer, K.; Ferhi, M.; Ferid, M.
2015-09-01
Single crystals of TbPO4 were grown by high temperature solid-state reaction and identified by means of X-ray diffraction, infrared and Raman spectroscopies analysis. The electronic properties of TbPO4 such as the energy band structures, density of states were carried out using density functional theory (DFT). We have employed the LDA+U functional to treat the exchange correlation potential by solving Kohn-Sham equation. The calculated total and partial density of states indicate that the top of valance band is mainly built upon O-2p states and the bottom of the conduction band mostly originates from Tb-5d states. The population analysis indicates that the P-O bond was mainly covalent and Tb-O bond was mainly ionic. The emission spectrum, color coordinates and decay curve were employed to reveal the luminescence properties of TbPO4. Moreover, the optical properties including the dielectric function, absorption spectrum, refractive index, extinction coefficient, reflectivity and energy-loss spectrum are investigated and analyzed. The results are discussed and compared with the available experimental data.
First-principle calculations of optical properties of monolayer arsenene and antimonene allotropes
Energy Technology Data Exchange (ETDEWEB)
Xu, Yuanfeng; Peng, Bo; Zhang, Hao; Zhang, Rongjun; Zhu, Heyuan [Shanghai Ultra-precision Optical Manufacturing Engineering Research Center and Key Laboratory of Micro and Nano Photonic Structures (Ministry of Education), Department of Optical Science and Engineering, Fudan University, Shanghai 200433 (China); Shao, Hezhu [Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201 (China)
2017-04-15
Recently a stable monolayer of antimony in buckled honeycomb structure called antimonene was successfully grown on 3D topological insulator Bi{sub 2}Te{sub 3} and Sb{sub 2}Te{sub 3}, which displays novel semiconducting properties. By first-principle calculations, we systematically investigate the electronic and optical properties of α- and β-allotropes of monolayer arsenene/antimonene. The obtained electronic structures reveal that the direct band gap of α-arsenene/antimonene is much smaller than the indirect band gap of their β-counterpart, respectively. Significant absorption is observed in α-antimonene, which can be used as a broad saturable absorber. For β-arsenene/antimonene, the reflectivity is low and the absorption is negligible in the visible region when the polarization along the out-plane direction, indicating that β-arsenene/antimonene are polarizationally transparent materials. (copyright 2017 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Second Approximation Model for Optical Head in Super High Density Storage Technology
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
The paper presents second approximation model for optical head in super high-density storage technology firstly and it is an important part for three grades approximate model of ultra-small-size quantum well corn-shaped laser and simulative calculations. It supplies the important and useful results for the NFOD optical head design with ultra thin active layer and ultra small spot laser.
Energy Technology Data Exchange (ETDEWEB)
Kneur, J.L
2006-06-15
This document is divided into 2 parts. The first part describes a particular re-summation technique of perturbative series that can give a non-perturbative results in some cases. We detail some applications in field theory and in condensed matter like the calculation of the effective temperature of Bose-Einstein condensates. The second part deals with the minimal supersymmetric standard model. We present an accurate calculation of the mass spectrum of supersymmetric particles, a calculation of the relic density of supersymmetric black matter, and the constraints that we can infer from models.
Coupled-channel optical model potential for rare earth nuclei
Herman, M; Palumbo, A; Dietrich, F S; Brown, D; Hoblit, S
2013-01-01
Inspired by the recent work by Dietrich et al., substantiating validity of the adiabatic assumption in coupled-channel calculations, we explore the possibility of generalizing a global spherical optical model potential (OMP) to make it usable in coupled-channel calculations on statically deformed nuclei. The generalization consists in adding the coupling of the ground state rotational band, deforming the potential by introducing appropriate quadrupole and hexadecupole deformation and correcting the OMP radius to preserve volume integral of the spherical OMP. We choose isotopes of three rare-earth elements (W, Ho, Gd), which are known to be nearly perfect rotors, to perform a consistent test of our conjecture on integrated cross sections as well as on angular distributions for elastic and inelastic neutron scattering. When doing this we employ the well-established Koning-Delaroche global spherical potential and experimentally determined deformations without any adjustments. We observe a dramatically improved a...
DEFF Research Database (Denmark)
Blaaberg, Søren; Mørk, Jesper
2009-01-01
of the input field can be calculated. Both responses and noise spectra are given through semianalytical expressions taking into account the longitudinal extent and finite end-facet reflectivities of the active device. Different examples of responses and spectra are presented for semiconductor optical...
Institute of Scientific and Technical Information of China (English)
Yun Jiang-Ni; Zhang Zhi-Yong
2009-01-01
This paper investigates the effect of Nb doping on the electronic structure and optical properties of by the first-principles calculation of plane wave ultra-soft pseudo-potential based on density functional theory (DFT).The calculated results reveal that due to the electron doping, the Fermi level shifts into conduction bands(CBs) for Sr2NbxTi1-xO4 with x = 0.125 and the system shows n-type degenerate semiconductor features. Sr2TiO4 exhibits optical anisotropy in its main crystal axes, and the c-axis shows the most suitable crystal growth direction for obtaining a wide transparent region. The optical transmittance is higher than 90% in the visible range for Sr2Nb0.125Ti0.875O4.
Nonlinear damping calculation in cylindrical gear dynamic modeling
Guilbault, Raynald; Lalonde, Sébastien; Thomas, Marc
2012-04-01
The nonlinear dynamic problem posed by cylindrical gear systems has been extensively covered in the literature. Nonetheless, a significant proportion of the mechanisms involved in damping generation remains to be investigated and described. The main objective of this study is to contribute to this task. Overall, damping is assumed to consist of three sources: surrounding element contribution, hysteresis of the teeth, and oil squeeze damping. The first two contributions are considered to be commensurate with the supported load; for its part however, squeeze damping is formulated using expressions developed from the Reynolds equation. A lubricated impact analysis between the teeth is introduced in this study for the minimum film thickness calculation during contact losses. The dynamic transmission error (DTE) obtained from the final model showed close agreement with experimental measurements available in the literature. The nonlinear damping ratio calculated at different mesh frequencies and torque amplitudes presented average values between 5.3 percent and 8 percent, which is comparable to the constant 8 percent ratio used in published numerical simulations of an equivalent gear pair. A close analysis of the oil squeeze damping evidenced the inverse relationship between this damping effect and the applied load.
Unquenched quark-model calculation of X(3872) electromagnetic decays
Energy Technology Data Exchange (ETDEWEB)
Cardoso, Marco [Universidade de Lisboa, Centro de Fisica Teorica de Particulas, Instituto Superior Tecnico, Lisbon (Portugal); Rupp, George [Universidade de Lisboa, Centro de Fisica das Interaccoes Fundamentais, Instituto Superior Tecnico, Lisbon (Portugal); Beveren, Eef van [Universidade de Coimbra, Departamento de Fisica, Centro de Fisica Computacional, Coimbra (Portugal)
2015-01-01
A recent quark-model description of X(3872) as an unquenched 2{sup 3}P{sub 1} c anti c state is generalised by now including all relevant meson.meson configurations, in order to calculate the widths of the experimentally observed electromagnetic decays X(3872) → γJ/ψ and X(3872) → γψ(2S). Interestingly, the inclusion of additional two-meson channels, most importantly D{sup ±}D{sup *-+}, leads to a sizeable increase of the c anti c probability in the total wave function, although the D{sup 0} anti D{sup *0} component remains the dominant one. As for the electromagnetic decays, unquenching strongly reduces the γψ(2S) decay rate; yet it even more sharply enhances the γJ/ψ rate, resulting in a decay ratio compatible with one experimental observation but in slight disagreement with two others. Nevertheless, the results show a dramatic improvement as compared to a quenched calculation with the same confinement force and parameters. Concretely, we obtain Γ (X(3872) → γψ(2S)) = 28.9 keV and Γ (X(3872) → γJ/ψ) = 24.7 keV, with branching ratio R{sub γψ} = 1.17. (orig.)
Yi, Xingwen; Xu, Bo; Zhang, Jing; Lin, Yun; Qiu, Kun
2014-12-15
Digital coherent superposition (DCS) of optical OFDM subcarrier pairs with Hermitian symmetry can reduce the inter-carrier-interference (ICI) noise resulted from phase noise. In this paper, we show two different implementations of DCS-OFDM that have the same performance in the presence of laser phase noise. We complete the theoretical calculation on ICI reduction by using the model of pure Wiener phase noise. By Taylor expansion of the ICI, we show that the ICI power is cancelled to the second order by DCS. The fourth order term is further derived out and only decided by the ratio of laser linewidth to OFDM subcarrier symbol rate, which can greatly simplify the system design. Finally, we verify our theoretical calculations in simulations and use the analytical results to predict the system performance. DCS-OFDM is expected to be beneficial to certain optical fiber transmissions.
Adaptive optics sky coverage modeling for extremely large telescopes.
Clare, Richard M; Ellerbroek, Brent L; Herriot, Glen; Véran, Jean-Pierre
2006-12-10
A Monte Carlo sky coverage model for laser guide star adaptive optics systems was proposed by Clare and Ellerbroek [J. Opt. Soc. Am. A 23, 418 (2006)]. We refine the model to include (i) natural guide star (NGS) statistics using published star count models, (ii) noise on the NGS measurements, (iii) the effect of telescope wind shake, (iv) a model for how the Strehl and hence NGS wavefront sensor measurement noise varies across the field, (v) the focus error due to imperfectly tracking the range to the sodium layer, (vi) the mechanical bandwidths of the tip-tilt (TT) stage and deformable mirror actuators, and (vii) temporal filtering of the NGS measurements to balance errors due to noise and servo lag. From this model, we are able to generate a TT error budget for the Thirty Meter Telescope facility narrow-field infrared adaptive optics system (NFIRAOS) and perform several design trade studies. With the current NFIRAOS design, the median TT error at the galactic pole with median seeing is calculated to be 65 nm or 1.8 mas rms.
Watanabe, Ryosuke; Yamaguchi, Kazuhiro; Sakamoto, Yuji
2016-01-20
Computer generated hologram (CGH) animations can be made by switching many CGHs on an electronic display. Some fast calculation methods for CGH animations have been proposed, but one for viewpoint movement has not been proposed. Therefore, we designed a fast calculation method of CGH animations for viewpoint parallel shifts and rotation. A Fourier transform optical system was adopted to expand the viewing angle. The results of experiments were that the calculation time of our method was over 6 times faster than that of the conventional method. Furthermore, the degradation in CGH animation quality was found to be sufficiently small.
Relativistic effects in model calculations of double parton distribution function
Rinaldi, Matteo
2016-01-01
In this paper we consider double parton distribution functions (dPDFs) which are the main non perturbative ingredients appearing in the double parton scattering cross section formula in hadronic collisions. By using recent calculation of dPDFs by means of constituent quark models within the so called Light-Front approach, we investigate the role of relativistic effects on dPDFs. We find, in particular, that the so called Melosh operators, which allow to properly convert the LF spin into the canonical one and incorporate a proper treatment of boosts, produce sizeable effects on dPDFs. We discuss specific partonic correlations induced by these operators in transverse plane which are relevant to the proton structure and study under which conditions these results are stable against variations in the choice of the proton wave function.
Observations, Thermochemical Calculations, and Modeling of Exoplanetary Atmospheres
Blecic, Jasmina
2016-01-01
This dissertation as a whole aims to provide means to better understand hot-Jupiter planets through observing, performing thermochemical calculations, and modeling their atmospheres. We used Spitzer multi-wavelength secondary-eclipse observations and targets with high signal-to-noise ratios, as their deep eclipses allow us to detect signatures of spectral features and assess planetary atmospheric structure and composition with greater certainty. Chapter 1 gives a short introduction. Chapter 2 presents the Spitzer secondary-eclipse analysis and atmospheric characterization of WASP-14b. WASP-14b is a highly irradiated, transiting hot Jupiter. By applying a Bayesian approach in the atmospheric analysis, we found an absence of thermal inversion contrary to theoretical predictions. Chapter 3 describes the infrared observations of WASP-43b Spitzer secondary eclipses, data analysis, and atmospheric characterization. WASP-43b is one of the closest-orbiting hot Jupiters, orbiting one of the coolest stars with a hot Ju...
The EOSTA model for opacities and EOS calculations
Barshalom, Avraham; Oreg, Joseph
2007-11-01
The EOSTA model developed recently combines the STA and INFERNO models to calculate opacities and EOS on the same footing. The quantum treatment of the plasma continuum and the inclusion of the resulted shape resonances yield a smooth behavior of the EOS and opacity global quantities vs density and temperature. We will describe the combined model and focus on its latest improvements. In particular we have extended the use of the special representation of the relativistic virial theorem to obtain an exact differential equation for the free energy. This equation, combined with a boundary condition at the zero pressure point, serves to advance the LDA EOS results significantly. The method focuses on applicability to high temperature and high density plasmas, warm dens matter etc. but applies at low temperatures as well treating fluids and even solids. Excellent agreement is obtained with experiments covering a wide range of density and temperature. The code is now used to create EOS and opacity databases for the use of hydro-dynamical simulations.
Selection of models to calculate the LLW source term
Energy Technology Data Exchange (ETDEWEB)
Sullivan, T.M. (Brookhaven National Lab., Upton, NY (United States))
1991-10-01
Performance assessment of a LLW disposal facility begins with an estimation of the rate at which radionuclides migrate out of the facility (i.e., the source term). The focus of this work is to develop a methodology for calculating the source term. In general, the source term is influenced by the radionuclide inventory, the wasteforms and containers used to dispose of the inventory, and the physical processes that lead to release from the facility (fluid flow, container degradation, wasteform leaching, and radionuclide transport). In turn, many of these physical processes are influenced by the design of the disposal facility (e.g., infiltration of water). The complexity of the problem and the absence of appropriate data prevent development of an entirely mechanistic representation of radionuclide release from a disposal facility. Typically, a number of assumptions, based on knowledge of the disposal system, are used to simplify the problem. This document provides a brief overview of disposal practices and reviews existing source term models as background for selecting appropriate models for estimating the source term. The selection rationale and the mathematical details of the models are presented. Finally, guidance is presented for combining the inventory data with appropriate mechanisms describing release from the disposal facility. 44 refs., 6 figs., 1 tab.
Improved Monte Carlo model for multiple scattering calculations
Institute of Scientific and Technical Information of China (English)
Weiwei Cai; Lin Ma
2012-01-01
The coupling between the Monte Carlo (MC) method and geometrical optics to improve accuracy is investigated.The results obtained show improved agreement with previous experimental data,demonstrating that the MC method,when coupled with simple geometrical optics,can simulate multiple scattering with enhanced fidelity.
Model of optical response of marine aerosols to Forbush decreases
Directory of Open Access Journals (Sweden)
T. Bondo
2010-03-01
Full Text Available In order to elucidate the effect of galactic cosmic rays on cloud formation, we investigate the optical response of marine aerosols to Forbush decreases – abrupt decreases in galactic cosmic rays – by means of modeling. We vary the nucleation rate of new aerosols, in a sectional coagulation and condensation model, according to changes in ionization by the Forbush decrease. From the resulting size distribution we then calculate the aerosol optical thickness and Angstrom exponent, for the wavelength pairs 350, 450 nm and 550, 900 nm. In the cases where the output parameters from the model seem to compare best with atmospheric observations we observe, for the shorter wavelength pair, a change in Angstrom exponent, following the Forbush Decrease, of −6 to +3%. In some cases we also observe a delay in the change of Angstrom exponent, compared to the maximum of the Forbush decrease, which is caused by different sensitivities of the probing wavelengths to changes in aerosol number concentration and size. For the long wavelengths these changes are generally smaller. The types and magnitude of change is investigated for a suite of nucleation rates, condensable gas production rates, and aerosol loss rates. Furthermore we compare the model output with observations of 5 of the largest Forbush decreases after year 2000. For the 350, 450 nm pair we use AERONET data and find a comparable change in signal while the Angstrom Exponent is lower in the model than in the data, due to AERONET being mainly sampled over land. For 550, 900 nm we compare with both AERONET and MODIS and find little to no response in both model and observations. In summary our study shows that the optical properties of aerosols show a distinct response to Forbush Decreases, assuming that the nucleation of fresh aerosols is driven by ions. Shorter wavelengths seem more favorable for observing these effects and great care should be taken when analyzing observations, in order to avoid
Optical modeling and simulation of thin-film photovoltaic devices
Krc, Janez
2013-01-01
In wafer-based and thin-film photovoltaic (PV) devices, the management of light is a crucial aspect of optimization since trapping sunlight in active parts of PV devices is essential for efficient energy conversions. Optical modeling and simulation enable efficient analysis and optimization of the optical situation in optoelectronic and PV devices. Optical Modeling and Simulation of Thin-Film Photovoltaic Devices provides readers with a thorough guide to performing optical modeling and simulations of thin-film solar cells and PV modules. It offers insight on examples of existing optical models
EARLINET Single Calculus Chain - technical - Part 2: Calculation of optical products
Mattis, Ina; D'Amico, Giuseppe; Baars, Holger; Amodeo, Aldo; Madonna, Fabio; Iarlori, Marco
2016-07-01
In this paper we present the automated software tool ELDA (EARLINET Lidar Data Analyzer) for the retrieval of profiles of optical particle properties from lidar signals. This tool is one of the calculus modules of the EARLINET Single Calculus Chain (SCC) which allows for the analysis of the data of many different lidar systems of EARLINET in an automated, unsupervised way. ELDA delivers profiles of particle extinction coefficients from Raman signals as well as profiles of particle backscatter coefficients from combinations of Raman and elastic signals or from elastic signals only. Those analyses start from pre-processed signals which have already been corrected for background, range dependency and hardware specific effects. An expert group reviewed all algorithms and solutions for critical calculus subsystems which are used within EARLINET with respect to their applicability for automated retrievals. Those methods have been implemented in ELDA. Since the software was designed in a modular way, it is possible to add new or alternative methods in future. Most of the implemented algorithms are well known and well documented, but some methods have especially been developed for ELDA, e.g., automated vertical smoothing and temporal averaging or the handling of effective vertical resolution in the case of lidar ratio retrievals, or the merging of near-range and far-range products. The accuracy of the retrieved profiles was tested following the procedure of the EARLINET-ASOS algorithm inter-comparison exercise which is based on the analysis of synthetic signals. Mean deviations, mean relative deviations, and normalized root-mean-square deviations were calculated for all possible products and three height layers. In all cases, the deviations were clearly below the maximum allowed values according to the EARLINET quality requirements.
Theoretical model for a Stark anomalous dispersion optical filter
Yin, B.; Shay, T. M.
1993-01-01
A theoretical model for the first atomic Stark anomalous dispersion optical filter is reported. The results show the filter may serve as a widely tunable narrow bandwidth and high throughput optical filter for freespace laser communications and remote sensing.
RECENT MATHEMATICAL STUDIES IN THE MODELING OF OPTICS AND ELECTROMAGNETICS
Institute of Scientific and Technical Information of China (English)
Gang Bao
2004-01-01
This work is concerned with mathematical modeling, analysis, and computation of optics and electromagnetics, motivated particularly by optical and microwave applications.The main technical focus is on Maxwell's equations in complex linear and nonlinear media.
Zeng, Y.; Schaepman, M.E.; Wu, B.; Clevers, J.G.P.W.; Bregt, A.K.
2009-01-01
The physical-based geometric-optical Li-Strahler model can be inverted to retrieve forest canopy structural variables. One of the main input variables of the inverted model is the fractional component of sunlit background (K g). K g is calculated by using pure reflectance spectra (endmembers) of the
Alliss, R.
2014-09-01
Optical turbulence (OT) acts to distort light in the atmosphere, degrading imagery from astronomical telescopes and reducing the data quality of optical imaging and communication links. Some of the degradation due to turbulence can be corrected by adaptive optics. However, the severity of optical turbulence, and thus the amount of correction required, is largely dependent upon the turbulence at the location of interest. Therefore, it is vital to understand the climatology of optical turbulence at such locations. In many cases, it is impractical and expensive to setup instrumentation to characterize the climatology of OT, so numerical simulations become a less expensive and convenient alternative. The strength of OT is characterized by the refractive index structure function Cn2, which in turn is used to calculate atmospheric seeing parameters. While attempts have been made to characterize Cn2 using empirical models, Cn2 can be calculated more directly from Numerical Weather Prediction (NWP) simulations using pressure, temperature, thermal stability, vertical wind shear, turbulent Prandtl number, and turbulence kinetic energy (TKE). In this work we use the Weather Research and Forecast (WRF) NWP model to generate Cn2 climatologies in the planetary boundary layer and free atmosphere, allowing for both point-to-point and ground-to-space seeing estimates of the Fried Coherence length (ro) and other seeing parameters. Simulations are performed using a multi-node linux cluster using the Intel chip architecture. The WRF model is configured to run at 1km horizontal resolution and centered on the Mauna Loa Observatory (MLO) of the Big Island. The vertical resolution varies from 25 meters in the boundary layer to 500 meters in the stratosphere. The model top is 20 km. The Mellor-Yamada-Janjic (MYJ) TKE scheme has been modified to diagnose the turbulent Prandtl number as a function of the Richardson number, following observations by Kondo and others. This modification
[Model calculation to explain the BSE-incidence in Germany].
Oberthür, Radulf C
2004-01-01
The future development of BSE-incidence in Germany is investigated using a simple epidemiological model calculation. Starting point is the development of the incidence of confirmed suspect BSE-cases in Great Britain since 1988, the hitherto known mechanisms of transmission and the measures taken to decrease the risk of transmission as well as the development of the BSE-incidence in Germany obtained from active post mortem laboratory testing of all cattle older then 24 months. The risk of transmission is characterized by the reproduction ratio of the disease. There is a shift in time between the risk of BSE transmission and the BSE incidence caused by the incubation time of more than 4 years. The observed decrease of the incidence in Germany from 2001 to 2003 is not a consequence of the measures taken at the end of 2000 to contain the disease. It can rather be explained by an import of BSE contaminated products from countries with a high BSE incidence in the years 1995/96 being used in calf feeding in Germany. From the future course of the BSE-incidence in Germany after 2003 a quantification of the recycling rate of BSE-infected material within Germany before the end of 2000 will be possible by use of the proposed model if the active surveillance is continued.
Comparative analysis of calculation models of railway subgrade
Directory of Open Access Journals (Sweden)
I.O. Sviatko
2013-08-01
Full Text Available Purpose. In transport engineering structures design, the primary task is to determine the parameters of foundation soil and nuances of its work under loads. It is very important to determine the parameters of shear resistance and the parameters, determining the development of deep deformations in foundation soils, while calculating the soil subgrade - upper track structure interaction. Search for generalized numerical modeling methods of embankment foundation soil work that include not only the analysis of the foundation stress state but also of its deformed one. Methodology. The analysis of existing modern and classical methods of numerical simulation of soil samples under static load was made. Findings. According to traditional methods of analysis of ground masses work, limitation and the qualitative estimation of subgrade deformations is possible only indirectly, through the estimation of stress and comparison of received values with the boundary ones. Originality. A new computational model was proposed in which it will be applied not only classical approach analysis of the soil subgrade stress state, but deformed state will be also taken into account. Practical value. The analysis showed that for accurate analysis of ground masses work it is necessary to develop a generalized methodology for analyzing of the rolling stock - railway subgrade interaction, which will use not only the classical approach of analyzing the soil subgrade stress state, but also take into account its deformed one.
Model of optical response of marine aerosols to Forbush decreases
Directory of Open Access Journals (Sweden)
T. Bondo
2009-10-01
Full Text Available In order to elucidate the effect of galactic cosmic rays on cloud formation, we investigate the optical response of marine aerosols to Forbush decreases – abrupt decreases in galactic cosmic rays – by means of modeling. We vary the nucleation rate of new aerosols, in a sectional coagulation and condensation model, according to changes in ionization by the Forbush decrease. From the resulting size distribution we then calculate the aerosol optical thickness and Angstrom exponent, for the wavelength pairs 350, 450 nm and 550, 900 nm. For the shorter wavelength pair we observe a change in Angstrom exponent, following the Forbush Decrease, of −6 to +3% in the cases with atmospherically realistic output parameters. For some parameters we also observe a delay in the change of Angstrom exponent, compared to the maximum of the Forbush decrease, which is caused by different sensitivities of the probing wavelengths to changes in aerosol number concentration and size. For the long wavelengths these changes are generally smaller. The types and magnitude of change is investigated for a suite of nucleation rates, condensable gas production rates, and aerosol loss rates. Furthermore we compare the model output with observations of 5 of the largest Forbush decreases after year 2000. For the 350, 450 nm pair we use AERONET data and find a comparable change in signal while the Angstrom Exponent is lower in the model than in the data, due to AERONET being mainly sampled over land. For 550, 900 nm we compare with both AERONET and MODIS and find little to no response in both model and observations. In summary our study shows that the optical properties of aerosols show a distinct response to Forbush Decreases, assuming that the nucleation of fresh aerosols is driven by ions. Shorter wavelengths seem more favorable for observing these effects and great care should be taken when analyzing observations, in order to avoid the signal being drowned out by noise.
Curci, Gabriele
2017-04-01
the coating formation). We compare sunphotometer observations from the AERosol RObotic NETwork (AERONET, http://aeronet.gsfc.nasa.gov/) across Europe and North America for the year 2010 with simulations from the Air Quality Modeling Evaluation International Initiative (AQMEII, http://aqmeii.jrc.ec.europa.eu/). The calculation of optical properties from simulated aerosol profiles is carried out using a single post-processing tool (FlexAOD, http://pumpkin.aquila.infn.it/flexaod/) that allows explicit and flexible assignment of the underlying assumptions mentioned above. We found that the combination of externally and internally mixed particles weighted through the F_in fraction gives the best agreement between models and observations, in particular regarding the single-scattering albedo.
A general numerical solution of dispersion relations for the nuclear optical model
Capote, R; Quesada, J M; Capote, Roberto; Molina, Alberto; Quesada, Jose Manuel
2001-01-01
A general numerical solution of the dispersion integral relation between the real and the imaginary parts of the nuclear optical potential is presented. Fast convergence is achieved by means of the Gauss-Legendre integration method, which offers accuracy, easiness of implementation and generality for dispersive optical model calculations. The use of this numerical integration method in the optical-model parameter search codes allows for a fast and accurate dispersive analysis. PACS number(s): 11.55.Fv, 24.10.Ht, 02.60.Jh
Light Path Model of Fiber Optic Liquid Level Sensor Considering Residual Liquid Film on the Wall
Directory of Open Access Journals (Sweden)
Zhijun Zhang
2015-01-01
Full Text Available The working principle of the refractive-type fiber optic liquid level sensor is analyzed in detail based on the light refraction principle. The optic path models are developed in consideration of common simplification and the residual liquid film on the glass tube wall. The calculating formulae for the model are derived, constraint conditions are obtained, influencing factors are discussed, and the scopes and skills of application are analyzed through instance simulations. The research results are useful in directing the correct usage of the fiber optic liquid level sensor, especially in special cases, such as those involving viscous liquid in the glass tube monitoring.
Relative Binding Free Energy Calculations Applied to Protein Homology Models.
Cappel, Daniel; Hall, Michelle Lynn; Lenselink, Eelke B; Beuming, Thijs; Qi, Jun; Bradner, James; Sherman, Woody
2016-12-27
A significant challenge and potential high-value application of computer-aided drug design is the accurate prediction of protein-ligand binding affinities. Free energy perturbation (FEP) using molecular dynamics (MD) sampling is among the most suitable approaches to achieve accurate binding free energy predictions, due to the rigorous statistical framework of the methodology, correct representation of the energetics, and thorough treatment of the important degrees of freedom in the system (including explicit waters). Recent advances in sampling methods and force fields coupled with vast increases in computational resources have made FEP a viable technology to drive hit-to-lead and lead optimization, allowing for more efficient cycles of medicinal chemistry and the possibility to explore much larger chemical spaces. However, previous FEP applications have focused on systems with high-resolution crystal structures of the target as starting points-something that is not always available in drug discovery projects. As such, the ability to apply FEP on homology models would greatly expand the domain of applicability of FEP in drug discovery. In this work we apply a particular implementation of FEP, called FEP+, on congeneric ligand series binding to four diverse targets: a kinase (Tyk2), an epigenetic bromodomain (BRD4), a transmembrane GPCR (A2A), and a protein-protein interaction interface (BCL-2 family protein MCL-1). We apply FEP+ using both crystal structures and homology models as starting points and find that the performance using homology models is generally on a par with the results when using crystal structures. The robustness of the calculations to structural variations in the input models can likely be attributed to the conformational sampling in the molecular dynamics simulations, which allows the modeled receptor to adapt to the "real" conformation for each ligand in the series. This work exemplifies the advantages of using all-atom simulation methods with
Accurate Holdup Calculations with Predictive Modeling & Data Integration
Energy Technology Data Exchange (ETDEWEB)
Azmy, Yousry [North Carolina State Univ., Raleigh, NC (United States). Dept. of Nuclear Engineering; Cacuci, Dan [Univ. of South Carolina, Columbia, SC (United States). Dept. of Mechanical Engineering
2017-04-03
In facilities that process special nuclear material (SNM) it is important to account accurately for the fissile material that enters and leaves the plant. Although there are many stages and processes through which materials must be traced and measured, the focus of this project is material that is “held-up” in equipment, pipes, and ducts during normal operation and that can accumulate over time into significant quantities. Accurately estimating the holdup is essential for proper SNM accounting (vis-à-vis nuclear non-proliferation), criticality and radiation safety, waste management, and efficient plant operation. Usually it is not possible to directly measure the holdup quantity and location, so these must be inferred from measured radiation fields, primarily gamma and less frequently neutrons. Current methods to quantify holdup, i.e. Generalized Geometry Holdup (GGH), primarily rely on simple source configurations and crude radiation transport models aided by ad hoc correction factors. This project seeks an alternate method of performing measurement-based holdup calculations using a predictive model that employs state-of-the-art radiation transport codes capable of accurately simulating such situations. Inverse and data assimilation methods use the forward transport model to search for a source configuration that best matches the measured data and simultaneously provide an estimate of the level of confidence in the correctness of such configuration. In this work the holdup problem is re-interpreted as an inverse problem that is under-determined, hence may permit multiple solutions. A probabilistic approach is applied to solving the resulting inverse problem. This approach rates possible solutions according to their plausibility given the measurements and initial information. This is accomplished through the use of Bayes’ Theorem that resolves the issue of multiple solutions by giving an estimate of the probability of observing each possible solution. To use
Kovacević, M S; Nikezić, D
2006-09-10
A means of calculating optical power distribution in bent multimode optical fibers is proposed. It employs the power-flow equation approximated by the Fokker-Planck equation that is solved by the explicit finite-difference method. Conceptually important steps of this procedure include (i) dividing the full length of the bent optical fiber into a finite number of short, straight segments; (ii) solving the power equation for each segment sequentially to find its output distribution; and (iii) expressing that output distribution in rotated coordinates of the subsequent segment along the curved fiber to determine the input distribution for that subsequent segment and thus enable the calculation of the power flow and output distribution for it. The segment length and bend-induced perturbation of output angles are determined by geometric optics. The resulting power distributions are given at different cross sections along the curved fiber axis. They vary with the radius of fiber curvature and launch conditions. Results are compared to those for straight fiber. Bending loss is calculated as well.
Miah, M M H; Faruque, M R I
2003-01-01
Neutron total cross sections and differential elastic scattering cross sections for the nuclides sup 9 sup 0 Zr, sup 2 sup 0 sup 8 Pb and sup 2 sup 0 sup 9 Bi were calculated using different global spherical optical potential (SOP) parameter sets at neutron energies from 0.5-25 MeV. Calculated cross sections for the corresponding nuclides were compared with their experimental data obtained by the EXFOR file to select the best fit parameter sets. It is found that the parameter sets of Ferer Rapaport for sup 9 sup 0 Zr and Bechetti and Greenless for sup 2 sup 0 sup 8 Pb and sup 2 sup 0 sup 9 Bi are the best fitted set to obtain the experimental data of total cross sections and angular distributions of these nuclides. (author)
van der Horst, J.-W.; Bobbert, P. A.; Michels, M. A. J.; Brocks, G.; Kelly, P. J.
1999-11-01
We present an ab initio calculation of the electronic and optical excitations of an isolated polythiophene chain as well as of bulk polythiophene. We use the GW approximation for the electronic self-energy and include excitonic effects by solving the electron-hole Bethe-Salpeter equation. The inclusion of interchain screening in the case of bulk polythiophene drastically reduces both the quasiparticle band gap and the exciton binding energies, but the optical gap is hardly affected. This finding is relevant for conjugated polymers in general.
Groundwater flow modelling under ice sheet conditions. Scoping calculations
Energy Technology Data Exchange (ETDEWEB)
Jaquet, O.; Namar, R. (In2Earth Modelling Ltd (Switzerland)); Jansson, P. (Dept. of Physical Geography and Quaternary Geology, Stockholm Univ., Stockholm (Sweden))
2010-10-15
The potential impact of long-term climate changes has to be evaluated with respect to repository performance and safety. In particular, glacial periods of advancing and retreating ice sheet and prolonged permafrost conditions are likely to occur over the repository site. The growth and decay of ice sheets and the associated distribution of permafrost will affect the groundwater flow field and its composition. As large changes may take place, the understanding of groundwater flow patterns in connection to glaciations is an important issue for the geological disposal at long term. During a glacial period, the performance of the repository could be weakened by some of the following conditions and associated processes: - Maximum pressure at repository depth (canister failure). - Maximum permafrost depth (canister failure, buffer function). - Concentration of groundwater oxygen (canister corrosion). - Groundwater salinity (buffer stability). - Glacially induced earthquakes (canister failure). Therefore, the GAP project aims at understanding key hydrogeological issues as well as answering specific questions: - Regional groundwater flow system under ice sheet conditions. - Flow and infiltration conditions at the ice sheet bed. - Penetration depth of glacial meltwater into the bedrock. - Water chemical composition at repository depth in presence of glacial effects. - Role of the taliks, located in front of the ice sheet, likely to act as potential discharge zones of deep groundwater flow. - Influence of permafrost distribution on the groundwater flow system in relation to build-up and thawing periods. - Consequences of glacially induced earthquakes on the groundwater flow system. Some answers will be provided by the field data and investigations; the integration of the information and the dynamic characterisation of the key processes will be obtained using numerical modelling. Since most of the data are not yet available, some scoping calculations are performed using the
Institute of Scientific and Technical Information of China (English)
H. Koc; A. Yildirim; E. Deligoz
2012-01-01
The structural,elastic,electronic,optical,and vibrational properties of cubic PdGa compound are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the framework of the density functional theory.The calculated lattice constant has been compared with the experimental value and has been found to be in good agreement with experimental data.The obtained electronic band structures show that PdGa compound has no band gap.The second-order elastic constants have been calculated,and the other related quantities such as the Young's modulus,shear modulus,Poisson's ratio,anisotropy factor,sound velocities,and Debye temperature have also been estimated.Our calculated results of elastic constants show that this compound is mechanically stable.Furthermore,the real and imaginary parts of the dielectric function and the optical constants such as the electron energy-loss function,the optical dielectric constant and the effective number of electrons per unit cell are calculated and presented in the study.The phonon dispersion curves are also derived using the direct method.
Experimental verification of optical models of graphene with multimode slab waveguides.
Chang, Zeshan; Chiang, Kin Seng
2016-05-01
We compare three optical models of graphene, namely, the interface model, the isotropic model, and the anisotropic model, and verify them experimentally with two multimode slab waveguide samples operating at the wavelengths of 632.8 and 1536 nm. By comparing the calculated graphene-induced losses and the measurement data, we confirm that the interface model and the anisotropic model give correct results for both the transverse electric (TE) and transverse magnetic modes, while the isotropic model gives correct results only for the TE modes. With the experimental data, we also quantitatively verify the widely used expression for the surface conductivity of graphene in the optical regime. Our findings clarify the issue of modeling graphene in the analysis of graphene-incorporated waveguides and offer deeper insight into the optical properties of graphene for waveguide applications.
Full waveform modelling and misfit calculation using the VERCE platform
Garth, Thomas; Spinuso, Alessandro; Casarotti, Emanuele; Magnoni, Federica; Krischner, Lion; Igel, Heiner; Schwichtenberg, Horst; Frank, Anton; Vilotte, Jean-Pierre; Rietbrock, Andreas
2016-04-01
simulated and recorded waveforms, enabling seismologists to specify and steer their misfit analyses using existing python tools and libraries such as Pyflex and the dispel4py data-intensive processing library. All these processes, including simulation, data access, pre-processing and misfit calculation, are presented to the users of the gateway as dedicated and interactive workspaces. The VERCE platform can also be used to produce animations of seismic wave propagation through the velocity model, and synthetic shake maps. We demonstrate the functionality of the VERCE platform with two case studies, using the pre-loaded velocity model and mesh for Chile and Northern Italy. It is envisioned that this tool will allow a much greater range of seismologists to access these full waveform inversion tools, and aid full waveform tomographic and source inversion, synthetic shake map production and other full waveform applications, in a wide range of tectonic settings.
Coarse grained model for calculating the ion mobility of hydrocarbons
Kuroboshi, Y.; Takemura, K.
2016-12-01
Hydrocarbons are widely used as insulating compounds. However, their fundamental characteristics in conduction phenomena are not completely understood. A great deal of effort is required to determine reasonable ionic behavior from experiments because of their complicated procedures and tight controls of the temperature and the purity of the liquids. In order to understand the conduction phenomena, we have theoretically calculated the ion mobilities of hydrocarbons and investigated their characteristics using the coarse grained model in molecular dynamics simulations. We assumed a molecule of hydrocarbons to be a bead and simulated its dependence on the viscosity, electric field, and temperature. Furthermore, we verified the suitability of the conformation, scale size, and long-range interactions for the ion mobility. The results of the simulations show that the ion mobility values agree reasonably well with the values from Walden's rule and depend on the viscosity but not on the electric field. The ion mobility and self-diffusion coefficient exponentially increase with increasing temperature, while the activation energy decreases with increasing molecular size. These values and characteristics of the ion mobility are in reasonable agreement with experimental results. In the future, we can understand not only the ion mobilies of hydrocarbons in conduction, but also we can predict general phenomena in electrochemistry with molecular dynamics simulations.
MCNPX Cosmic Ray Shielding Calculations with the NORMAN Phantom Model
James, Michael R.; Durkee, Joe W.; McKinney, Gregg; Singleterry Robert
2008-01-01
The United States is planning manned lunar and interplanetary missions in the coming years. Shielding from cosmic rays is a critical aspect of manned spaceflight. These ventures will present exposure issues involving the interplanetary Galactic Cosmic Ray (GCR) environment. GCRs are comprised primarily of protons (approx.84.5%) and alpha-particles (approx.14.7%), while the remainder is comprised of massive, highly energetic nuclei. The National Aeronautics and Space Administration (NASA) Langley Research Center (LaRC) has commissioned a joint study with Los Alamos National Laboratory (LANL) to investigate the interaction of the GCR environment with humans using high-fidelity, state-of-the-art computer simulations. The simulations involve shielding and dose calculations in order to assess radiation effects in various organs. The simulations are being conducted using high-resolution voxel-phantom models and the MCNPX[1] Monte Carlo radiation-transport code. Recent advances in MCNPX physics packages now enable simulated transport over 2200 types of ions of widely varying energies in large, intricate geometries. We report here initial results obtained using a GCR spectrum and a NORMAN[3] phantom.
Optical modeling of Fresnel zoneplate microscopes.
Naulleau, Patrick P; Mochi, Iacopo; Goldberg, Kenneth A
2011-07-10
Defect free masks remain one of the most significant challenges facing the commercialization of extreme ultraviolet (EUV) lithography. Progress on this front requires high-performance wavelength-specific metrology of EUV masks, including high-resolution and aerial-image microscopy performed near the 13.5 nm wavelength. Arguably the most cost-effective and rapid path to proliferating this capability is through the development of Fresnel zoneplate-based microscopes. Given the relative obscurity of such systems, however, modeling tools are not necessarily optimized to deal with them and their imaging properties are poorly understood. Here we present a modeling methodology to analyze zoneplate microscopes based on commercially available optical modeling software and use the technique to investigate the imaging performance of an off-axis EUV microscope design. The modeling predicts that superior performance can be achieved by tilting the zoneplate, making it perpendicular to the chief ray at the center of the field, while designing the zoneplate to explicitly work in that tilted plane. Although the examples presented here are in the realm of EUV mask inspection, the methods described and analysis results are broadly applicable to zoneplate microscopes in general, including full-field soft-x-ray microscopes routinely used in the synchrotron community.
Deltuva, A
2016-01-01
Angular-momentum or parity-dependent nonlocal optical potentials for nucleon-${}^{16}\\mathrm{O}$ scattering able to fit differential cross section data over the whole angular regime are developed and applied to the description of deuteron-${}^{16}\\mathrm{O}$ scattering in the framework of three-body Faddeev-type equations for transition operators. Differential cross sections and deuteron analyzing powers for elastic scattering and ${}^{16}\\mathrm{O}(d,p){}^{17}\\mathrm{O}$ transfer reactions are calculated using a number of local and nonlocal optical potentials and compared with experimental data. Angular-momentum or parity-dependence of the optical potential turns out to be quite irrelevant in the considered three-body reactions while nonlocality is essential for a successful description of the differential cross section data, especially in transfer reactions.
Solar optical codes evaluation for modeling and analyzing complex solar receiver geometries
Yellowhair, Julius; Ortega, Jesus D.; Christian, Joshua M.; Ho, Clifford K.
2014-09-01
Solar optical modeling tools are valuable for modeling and predicting the performance of solar technology systems. Four optical modeling tools were evaluated using the National Solar Thermal Test Facility heliostat field combined with flat plate receiver geometry as a benchmark. The four optical modeling tools evaluated were DELSOL, HELIOS, SolTrace, and Tonatiuh. All are available for free from their respective developers. DELSOL and HELIOS both use a convolution of the sunshape and optical errors for rapid calculation of the incident irradiance profiles on the receiver surfaces. SolTrace and Tonatiuh use ray-tracing methods to intersect the reflected solar rays with the receiver surfaces and construct irradiance profiles. We found the ray-tracing tools, although slower in computation speed, to be more flexible for modeling complex receiver geometries, whereas DELSOL and HELIOS were limited to standard receiver geometries such as flat plate, cylinder, and cavity receivers. We also list the strengths and deficiencies of the tools to show tool preference depending on the modeling and design needs. We provide an example of using SolTrace for modeling nonconventional receiver geometries. The goal is to transfer the irradiance profiles on the receiver surfaces calculated in an optical code to a computational fluid dynamics code such as ANSYS Fluent. This approach eliminates the need for using discrete ordinance or discrete radiation transfer models, which are computationally intensive, within the CFD code. The irradiance profiles on the receiver surfaces then allows for thermal and fluid analysis on the receiver.
Optics damage modeling and analysis at the National Ignition Facility
Liao, Z. M.; Raymond, B.; Gaylord, J.; Fallejo, R.; Bude, J.; Wegner, P.
2014-10-01
Comprehensive modeling of laser-induced damage in optics for the National Ignition Facility (NIF) has been performed on fused silica wedge focus lenses with a metric that compares the modeled damage performance to online inspections. The results indicate that damage models are successful in tracking the performance of the fused silica final optics when properly accounting for various optical finishes and mitigation processes. This validates the consistency of the damage models and allows us to further monitor and evaluate different system parameters that potentially can affect optics performance.
Weiss-Wrana, Karin R.
2005-08-01
The refractive-index structure parameter Cn2 is the parameter most commonly used to describe the optically active turbulence. In the past, FGAN-FOM carried out long-term experiments in moderate climate (Central Europe, Germany), arid (summer), and semiarid (winter) climate (Middle East, Israel). Since Cn2 usually changes as a function of time of day and of season its influence on electro-optical systems should be expressed in a statistical way. We composed a statistical data base of Cn2 values. The cumulative frequency of occurrence was calculated for a time interval of two hours around noon (time of strongest turbulence), at night, and around sunrise (time of weakest turbulence) for an arbitrarily selected period of one month in summer and in winter. In October 2004 we extended our long-term turbulence experiments to subarctic climate (North Europe, Norway). First results of our turbulence measurement over snow-covered terrain indicate Cn2 values which are similar or even higher than measured values in Central European winter. The statistical data base was used to calculate the expected turbulence-induced aperture-averaged scintillation index for free-space optical systems (FSO system) in different climates. The calculations were performed for commercially available FSO systems with wavelength of 785 nm and 1.55 µm respectively and with aperture diameters of the receiver of 60 mm and 150 mm for horizontal path at two heights, 2.3 m and 10 m above ground.
Uncertainty Quantification for Optical Model Parameters
Lovell, A E; Sarich, J; Wild, S M
2016-01-01
Although uncertainty quantification has been making its way into nuclear theory, these methods have yet to be explored in the context of reaction theory. For example, it is well known that different parameterizations of the optical potential can result in different cross sections, but these differences have not been systematically studied and quantified. The purpose of this work is to investigate the uncertainties in nuclear reactions that result from fitting a given model to elastic-scattering data, as well as to study how these uncertainties propagate to the inelastic and transfer channels. We use statistical methods to determine a best fit and create corresponding 95\\% confidence bands. A simple model of the process is fit to elastic-scattering data and used to predict either inelastic or transfer cross sections. In this initial work, we assume that our model is correct, and the only uncertainties come from the variation of the fit parameters. We study a number of reactions involving neutron and deuteron p...
Classical Ising Models Realised on Optical Lattices
Cirio, Mauro; Brennen, G. K.; Twamley, J.; Iblisdir, S.; Boada, O.
2012-02-01
We describe a simple quantum algorithm acting on a register of qubits in d spatial dimensions which computes statistical properties of d+1 dimensional classical Ising models. The algorithm works by measuring scattering matrix elements for quantum processes and Wick rotating to provide estimates for real partition functions of classical systems. This method can be implemented in a straightforward way in ensembles of qubits, e.g. three dimensional optical lattices with only nearest neighbor Ising like interactions. By measuring noise in the estimate useful information regarding location of critical points and scaling laws can be extracted for classical Ising models, possibly with inhomogeneity. Unlike the case of quantum simulation of quantum hamiltonians, this algorithm does not require Trotter expansion of the evolution operator and thus has the advantage of being amenable to fault tolerant gate design in a straightforward manner. Through this setting it is possible to study the quantum computational complexity of the estimation of a classical partition function for a 2D Ising model with non uniform couplings and magnetic fields. We provide examples for the 2 dimensional case.
Entropy in spin foam models: the statistical calculation
Energy Technology Data Exchange (ETDEWEB)
Garcia-Islas, J Manuel, E-mail: jmgislas@leibniz.iimas.unam.m [Instituto de Investigaciones en Matematicas Aplicadas y en Sistemas, Universidad Nacional Autonoma de Mexico, UNAM, A. Postal 20-726, 01000, Mexico DF (Mexico)
2010-07-21
Recently an idea for computing the entropy of black holes in the spin foam formalism has been introduced. Particularly complete calculations for the three-dimensional Euclidean BTZ black hole were performed. The whole calculation is based on observables living at the horizon of the black hole universe. Departing from this idea of observables living at the horizon, we now go further and compute the entropy of the BTZ black hole in the spirit of statistical mechanics. We compare both calculations and show that they are very interrelated and equally valid. This latter behaviour is certainly due to the importance of the observables.
Multiscale modeling and computation of optically manipulated nano devices
Bao, Gang; Liu, Di; Luo, Songting
2016-07-01
We present a multiscale modeling and computational scheme for optical-mechanical responses of nanostructures. The multi-physical nature of the problem is a result of the interaction between the electromagnetic (EM) field, the molecular motion, and the electronic excitation. To balance accuracy and complexity, we adopt the semi-classical approach that the EM field is described classically by the Maxwell equations, and the charged particles follow the Schrödinger equations quantum mechanically. To overcome the numerical challenge of solving the high dimensional multi-component many-body Schrödinger equations, we further simplify the model with the Ehrenfest molecular dynamics to determine the motion of the nuclei, and use the Time-Dependent Current Density Functional Theory (TD-CDFT) to calculate the excitation of the electrons. This leads to a system of coupled equations that computes the electromagnetic field, the nuclear positions, and the electronic current and charge densities simultaneously. In the regime of linear responses, the resonant frequencies initiating the out-of-equilibrium optical-mechanical responses can be formulated as an eigenvalue problem. A self-consistent multiscale method is designed to deal with the well separated space scales. The isomerization of azobenzene is presented as a numerical example.
Modeling of coherent ultrafast magneto-optical experiments: Light-induced molecular mean-field model
Energy Technology Data Exchange (ETDEWEB)
Hinschberger, Y. [Instituto de Física dos Materiais da Universidade do Porto, Departamento de Física et Astronomia, Rua do campo Alegre, 687, 4169-007 Porto (Portugal); Hervieux, P.-A. [Institut de Physique et Chimie des Matériaux de Strasbourg, Université de Strasbourg, CNRS UMR 7504 BP 43 - F-67034 Strasbourg Cedex 2 (France)
2015-12-28
We present calculations which aim to describe coherent ultrafast magneto-optical effects observed in time-resolved pump-probe experiments. Our approach is based on a nonlinear semi-classical Drude-Voigt model and is used to interpret experiments performed on nickel ferromagnetic thin film. Within this framework, a phenomenological light-induced coherent molecular mean-field depending on the polarizations of the pump and probe pulses is proposed whose microscopic origin is related to a spin-orbit coupling involving the electron spins of the material sample and the electric field of the laser pulses. Theoretical predictions are compared to available experimental data. The model successfully reproduces the observed experimental trends and gives meaningful insight into the understanding of magneto-optical rotation behavior in the ultrafast regime. Theoretical predictions for further experimental studies are also proposed.
Propagation of Coherent Gaussian Schell-Model Beam Array in a Misaligned Optical System
Institute of Scientific and Technical Information of China (English)
ZHOU Pu; WANG Xiao-Lin; MA Yan-Xing; MA Hao-Tong; XU Xiao-Jun; LIU Ze-Jin
2011-01-01
@@ Based on a generalized Collins formula,the analytical formula for the propagation property of coherent Gaussian Schell-rnodel(GSM) beam array through a misaligned optical system is derived.As numerical examples,the propagation of a coherent GSM beam array in a typical misaligned optical system with a thin lens is evaluated.The influence of different misalignment parameters is calculated and the normalized-intensity distribution is graphically illustrated.%Based on a generalized Collins formula, the analytical formula for the propagation property of coherent Gaussian Schell-model (GSM) beam array through a misaligned optical system is derived. As numerical examples, the propagation of a coherent GSM beam array in a typical misaligned optical system with a thin lens is evaluated.The influence of different misalignment parameters is calculated and the normalized-intensity distribution is graphically illustrated.
Lin, Alexander J.; Konecky, Soren D.; Rice, Tyler B.; Green, Kim N.; Choi, Bernard; Durkin, Anthony J.; Tromberg, Bruce J.
2012-02-01
Early neurovascular coupling (NVC) changes in Alzheimer's disease can potentially provide imaging biomarkers to assist with diagnosis and treatment. Previous efforts to quantify NVC with intrinsic signal imaging have required assumptions of baseline optical pathlength to calculate changes in oxy- and deoxy-hemoglobin concentrations during evoked stimuli. In this work, we present an economical spatial frequency domain imaging (SFDI) platform utilizing a commercially available LED projector, camera, and off-the-shelf optical components suitable for imaging dynamic optical properties. The fast acquisition platform described in this work is validated on silicone phantoms and demonstrated in neuroimaging of a mouse model.
Zhu, Guangzhi; Qiu, Yuli; Wang, Zexiong; Zhu, Xiao; Zhu, Changhong
2016-08-01
An analytical model is developed to analyze the optical field distribution of thin disk laser with a thermal-optical aberration gain medium. The fundamental mode field distribution is calculated by using the eigenvector method of the resonator transit matrix for different pumping parameters. The analytical results show that the uniformity of the pumping spot is an important factor that impacts the beam quality of thin disk laser. The uniform pumping spot is beneficial to decrease thermal aberration and Optical Path Difference (OPD) of thin disk crystal, and to improve the beam quality. However, the beam quality still decreases slightly with the increasing of pumping intensity under the uniform pumping condition. The main reason for degradation of beam quality is the aspherical part of OPD which leads to diffraction losses of the resonator and wavefront deformation.
Optical modeling and physical performances evaluations for the JT-60SA ECRF antenna
Energy Technology Data Exchange (ETDEWEB)
Platania, P., E-mail: platania@ifp.cnr.it; Figini, L.; Farina, D.; Micheletti, D.; Moro, A.; Sozzi, C. [Istituto di Fisica del Plasma “P. Caldirola”, Consiglio Nazionale delle Ricerche, Via R. Cozzi 53, 20125, Milano (Italy); Isayama, A.; Kobayashi, T.; Moriyama, S. [Japan Atomic Energy Agency, 801-1 Mukoyama, Naka, Ibaraki 311-0193 (Japan)
2015-12-10
The purpose of this work is the optical modeling and physical performances evaluations of the JT-60SA ECRF launcher system. The beams have been simulated with the electromagnetic code GRASP® and used as input for ECCD calculations performed with the beam tracing code GRAY, capable of modeling propagation, absorption and current drive of an EC Gaussion beam with general astigmatism. Full details of the optical analysis has been taken into account to model the launched beams. Inductive and advanced reference scenarios has been analysed for physical evaluations in the full poloidal and toroidal steering ranges for two slightly different layouts of the launcher system.
Modeling the spectral optical properties of ammonium sulfate and biomass burning aerosols
Energy Technology Data Exchange (ETDEWEB)
Grant, K.E.; Chuang, C.C.; Grossman, A.S.; Penner, J.E. [Michigan Univ., Ann Arbor, MI (United States)
1997-09-01
The importance of including the global and regional radiative effects of aerosols in climate models has increasingly been realized. Accurate modeling of solar radiative forcing due to aerosols from anthropogenic sulfate and biomass burning emissions requires adequate spectral resolution and treatment of spatial and temporal variability. The variation of aerosol spectral optical properties with local relative humidity and dry aerosol composition must be considered. Because the cost of directly including Mie calculations within a climate model is prohibitive, parameterizations from offline calculations must be used. Starting from a log-normal size distribution of dry ammonium sulfate, we developed optical properties for tropospheric sulfate aerosol at 15 relative humidities up to 99 percent. The resulting aerosol size distributions were then used to calculate bulk optical properties at wavelengths between 0.175 {micro}m and 4 {micro}m. Finally, functional fits of optical properties were made for each of 12 wavelength bands as a function of relative humidity. Significant variations in optical properties occurred across the total solar spectrum. Relative increases in specific extinction and asymmetry factor with increasing relative humidity became larger at longer wavelengths. Significant variation in single-scattering albedo was found only in the longest near-IR band. This is also the band with the lowest albedo. A similar treatment was done for aerosols from biomass burning. In this case, size distributions were taken as having two carbonaceous size modes and a larger dust mode. The two carbonaceous modes were considered to be humidity dependent. Equilibrium size distributions and compositions were calculated for 15 relative humidities and five black carbon fractions. Mie calculations and Chandrasekhar averages of optical properties were done for each of the resulting 75 cases. Finally, fits were made for each of 12 spectral bands as functions of relative humidity
Sesion, P D; Henriques, J M; Barboza, C A; Albuquerque, E L; Freire, V N; Caetano, E W S
2010-11-03
CdSnO(3) ilmenite and perovskite crystals were investigated using both the local density and generalized gradient approximations, LDA and GGA, respectively, of the density functional theory (DFT). The electronic band structures, densities of states, dielectric functions, optical absorption and reflectivity spectra related to electronic transitions were obtained, as well as the infrared absorption spectra after computing the vibrational modes of the crystals at q = 0. Dielectric optical permittivities and polarizabilities at ω = 0 and ∞ were also calculated. The results show that GGA-optimized geometries are more accurate than LDA ones, and the Kohn-Sham band structures obtained for the CdSnO(3) polymorphs confirm that ilmenite has an indirect band gap, while perovskite has a direct band gap, both being semiconductors. Effective masses for both crystals are obtained for the first time, being highly isotropic for electrons and anisotropic for holes. The optical properties reveal a very small degree of anisotropy of both crystals with respect to different polarization planes of incident light. The phonon calculation at q = 0 for perovskite CdSnO(3) does not show any imaginary frequencies, in contrast to a previous report suggesting the existence of a more stable crystal of perovskite CdSnO(3) with ferroelectric properties.
Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.; Ramana, Chintalapalle V.
2016-12-01
In this work, we investigated theoretically the role of oxygen vacancies on the electronic and optical properties of cubic, γ-monoclinic, and tetragonal phases of tungsten oxide (WO3) thin films. Following the examination of structural properties and stability of the bulk tungsten oxide polymorphs, we analyzed band structures and optical properties, applying density functional theory (DFT) and GW (Green's (G) function approximation with screened Coulomb interaction (W)) methods. Careful benchmarking of calculated band gaps demonstrated the importance of using a range-separated functional, where results for the pristine room temperature γ-monoclinic structure indicated agreement with experiment. Further, modulation of the band gap for WO3 structures with oxygen vacancies was quantified. Dielectric functions for cubic WO3, calculated at both the single-particle, essentially time-dependent DFT, as well as many-body GW-Bethe-Salpeter equation levels, indicated agreement with experimental data for pristine WO3. Interestingly, we found that introducing oxygen vacancies caused appearance of lower energy absorptions. A smaller refractive index was indicated in the defective WO3 structures. These predictions could lead to further experiments aimed at tuning the optical properties of WO3 by introducing oxygen vacancies, particularly for the lower energy spectral region.
Energy Technology Data Exchange (ETDEWEB)
Sesion Jr, P D [Escola de Ciencias e Tecnologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, Rio Grande do Norte (Brazil); Henriques, J M [Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, Rio Grande do Norte (Brazil); Barboza, C A; Albuquerque, E L [Departamento de Biofisica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-900 Natal, Rio Grande do Norte (Brazil); Freire, V N [Departamento de Fisica, Universidade Federal do Ceara, 60455-970 Fortaleza, Ceara (Brazil); Caetano, E W S, E-mail: ewcaetano@gmail.co [Instituto Federal de Educacao, Ciencia e Tecnologia do Ceara, Avenida 13 de Maio, 2081, Benfica, 60040-531 Fortaleza, Ceara (Brazil)
2010-11-03
CdSnO{sub 3} ilmenite and perovskite crystals were investigated using both the local density and generalized gradient approximations, LDA and GGA, respectively, of the density functional theory (DFT). The electronic band structures, densities of states, dielectric functions, optical absorption and reflectivity spectra related to electronic transitions were obtained, as well as the infrared absorption spectra after computing the vibrational modes of the crystals at q = 0. Dielectric optical permittivities and polarizabilities at {omega} = 0 and {infinity} were also calculated. The results show that GGA-optimized geometries are more accurate than LDA ones, and the Kohn-Sham band structures obtained for the CdSnO{sub 3} polymorphs confirm that ilmenite has an indirect band gap, while perovskite has a direct band gap, both being semiconductors. Effective masses for both crystals are obtained for the first time, being highly isotropic for electrons and anisotropic for holes. The optical properties reveal a very small degree of anisotropy of both crystals with respect to different polarization planes of incident light. The phonon calculation at q = 0 for perovskite CdSnO{sub 3} does not show any imaginary frequencies, in contrast to a previous report suggesting the existence of a more stable crystal of perovskite CdSnO{sub 3} with ferroelectric properties.
First-Principles Calculations on Electronic, Chemical Bonding and Optical Properties of Cubic Hf3N4
Institute of Scientific and Technical Information of China (English)
FENG Li-Ping; WANG Zhi-Qiang; LIU Zheng-Tang
2013-01-01
Electronic,chemical bonding and optical properties of cubic Hf3N4(c-Hf3N4) are calculated using the firstprinciples based on the density functional theory (DFT).The optimized lattice parameter is in good agreement with the available experimental and calculational values.Band structure shows that c-Hf3N4 has direct band gap.Densities of states (DOS) and charge densities indicate that the bonding between Hf and N is ionic.The optical properties including complex dielectric function,refractive index,extinction coefficient,absorption coefficient,and reflectivity are predicted.From the theory of crystal-field and molecudar-orbital bonding,the optical transitions of c-Hf3N4 affected by the electronic structure and molecular orbital are studied.It is found that the absorptive transitions of c-Hf3N4 compound are predominantly composed of the transitions from N T22p valence bands to HfT2 (dxy,dxz,dyz) conduction bands.
Molecular modeling study of chiral drug crystals: lattice energy calculations.
Li, Z J; Ojala, W H; Grant, D J
2001-10-01
The lattice energies of a number of chiral drugs with known crystal structures were calculated using Dreiding II force field. The lattice energies, including van der Waals, Coulombic, and hydrogen-bonding energies, of homochiral and racemic crystals of some ephedrine derivatives and of several other chiral drugs, are compared. The calculated energies are correlated with experimental data to probe the underlying intermolecular forces responsible for the formation of racemic species, racemic conglomerates, or racemic compounds, termed chiral discrimination. Comparison of the calculated energies among ephedrine derivatives reveals that a greater Coulombic energy corresponds to a higher melting temperature, while a greater van der Waals energy corresponds to a larger enthalpy of fusion. For seven pairs of homochiral and racemic compounds, correlation of the differences between the two forms in the calculated energies and experimental enthalpy of fusion suggests that the van der Waals interactions play a key role in the chiral discrimination in the crystalline state. For salts of the chiral drugs, the counter ions diminish chiral discrimination by increasing the Coulombic interactions. This result may explain why salt forms favor the formation of racemic conglomerates, thereby facilitating the resolution of racemates.
Modeling GMPLS and Optical MPLS Networks
DEFF Research Database (Denmark)
Christiansen, Henrik Lehrmann; Wessing, Henrik
2003-01-01
A consequence of migrating the existing Internet architecture to an all-optical one is that the network will consist of a mixture of equipment, ranging from electrical routers to all-optical packet switches. Hence, future networks will consist of multiple domains employing different technologies...
Quantification of smoothing requirement for 3D optic flow calculation of volumetric images
DEFF Research Database (Denmark)
Bab-Hadiashar, Alireza; Tennakoon, Ruwan B.; de Bruijne, Marleen
2013-01-01
that a (surprisingly) small amount of local smoothing is required to satisfy both the necessary and sufficient conditions for accurate optic flow estimation. This notion is called 'just enough' smoothing, and its proper implementation has a profound effect on the preservation of local information in processing 3D...... dynamic scans. To demonstrate the effect of 'just enough' smoothing, a robust 3D optic flow method with quantized local smoothing is presented, and the effect of local smoothing on the accuracy of motion estimation in dynamic lung CT images is examined using both synthetic and real image sequences......Complexities of dynamic volumetric imaging challenge the available computer vision techniques on a number of different fronts. This paper examines the relationship between the estimation accuracy and required amount of smoothness for a general solution from a robust statistics perspective. We show...
First-principles calculations for electronic,optical and thermodynamic properties of ZnS
Institute of Scientific and Technical Information of China (English)
Hu CuiE; Zeng Zhao-Yi; Cheng Yan; Chen Xiang-Rong; Cai Ling-Cang
2008-01-01
The electronic,optical and thermodynamic properties of ZnS in the zinc-blende(ZB)and wurtzite(WZ)structures are investigated by using the plane-wave pseudopotential density functional theory(DFT).The results obtained are consistent with other theoretical results and the available experimental data.When the pressures are above 20.5 and 27 GPa,the ZB-ZnS and the WZ-ZnS are converted into indirect gap semiconductors,respectively.The critical point structure of the frequency-dependent complex dielectric function is investigated and analysed to identify the optical transitions.Moreover,the values of heat capacity Cv and Debye temperature ⊙ at different pressures and different temperatures are also obtained successfully.
Synthesis, characterization and calculated non-linear optical properties of two new chalcones
Singh, Ashok Kumar; Saxena, Gunjan; Prasad, Rajendra; Kumar, Abhinav
2012-06-01
Two new chalcones viz 3-(4-(benzyloxy)phenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (1) and 3-(4-chlorophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (2) have been prepared and characterized by micro analyses, 1H NMR, IR, UV-Vis spectroscopy and single crystal X-ray. The first static hyperpolarizability (β) for both the compounds has been investigated by density functional theory (DFT). Also, the solvent-induced effects on the non-linear optical properties (NLO) were studied by using self-consistent reaction field (SCRF) method. As the solvent polarity increases, the β value increases monotonically. The electronic absorption bands of both 1 and 2 have been assigned by time dependent density functional theory (TD-DFT). Both the compounds displayed better non-linear optical (NLO) responses than the standard p-nitroaniline (pNA).
Quantum Modelling of Electro-Optic Modulators
Capmany, Jose
2011-01-01
Many components that are employed in quantum information and communication systems are well known photonic devices encountered in standard optical fiber communication systems, such as optical beamsplitters, waveguide couplers and junctions, electro-optic modulators and optical fiber links. The use of these photonic devices is becoming increasingly important especially in the context of their possible integration either in a specifically designed system or in an already deployed end-to-end fiber link. Whereas the behavior of these devices is well known under the classical regime, in some cases their operation under quantum conditions is less well understood. This paper reviews the salient features of the quantum scattering theory describing both the operation of the electro-optic phase and amplitude modulators in discrete and continuous-mode formalisms. This subject is timely and of importance in light of the increasing utilization of these devices in a variety of systems, including quantum key distribution an...
Mahmood, Asad; Tezcan, Fatih; Kardaş, Gülfeza; Karadaǧ, Faruk
2017-09-01
Incorporating impurities in ZnO provide opportunities to manipulate its electronic and optical properties, which can be exploited for optoelectronic device applications. Among various elements doped in ZnO crystal structure, limited attempts have been accounted for the Sr-doped ZnO system. Further, no theoretical evidence has been reported so far to explore the Sr-doped ZnO frameworks. Here, we report first principle study for the pure and Sr-doped ZnO (Zn1-xSrxO) structure. We employed the Perdew-Burke-Ernzerhof exchange-correlation function parameters in generalized gradient approximations. In light of these estimations, we calculated the electronic band gap, density of states, and optical parameters, for example, absorption, dielectric functions, reflectivity, refractive index, and energy-loss. The studies suggested that Sr incorporation expanded the optical band gap of ZnO. In addition, the energy-loss significantly increased with Sr content which might be associated with an increase in the degree of disorder in the crystal lattice with Sr incorporation. Also, significant changes were seen in the optical properties of ZnO with Sr content in the low energy region. The theoretical results were likewise compared with the previously reported experimental data.
Novel applications of the dispersive optical model
Dickhoff, W H; Mahzoon, M H
2016-01-01
A review of recent developments of the dispersive optical model (DOM) is presented. Starting from the original work of Mahaux and Sartor, several necessary steps are developed and illustrated which increase the scope of the DOM allowing its interpretation as generating an experimentally constrained functional form of the nucleon self-energy. The method could therefore be renamed as the dispersive self-energy method. The aforementioned steps include the introduction of simultaneous fits of data for chains of isotopes or isotones allowing a data-driven extrapolation for the prediction of scattering cross sections and level properties in the direction of the respective drip lines. In addition, the energy domain for data was enlarged to include results up to 200 MeV where available. An important application of this work was implemented by employing these DOM potentials to the analysis of the (\\textit{d,p}) transfer reaction using the adiabatic distorted wave approximation (ADWA). We review the fully non-local DOM...
Modeling, Simulation, and Characterization of Electro-Optic Polymer Waveguide Devices.
Ma, Jiong
The primary objective of this thesis is to investigate the properties of optical polymer waveguides and switches, develop a phenomenological CAD tool, and to use this phenomenological tool to design optical polymer devices for high-speed interconnects in VLSI systems. In the investigations of optical polymer waveguides, a new phenomenological bleaching model that is able to predict optical index profiles for photobleached polymer films was developed. The theoretical model shows good agreement with measured results for the effective index and optical field distributions of waveguides, and the absorption of films. Based on this bleaching model, we can predict the index profile for polymer channel waveguides and formulate design rules for active optical switches and modulators. The model has been successfully applied to photobleached PMMA/DR1 and Ultem/DEDR1 waveguides. An experimental technique to determine the poling -induced optical birefringence and optical nonlinearity is also discussed. In this technique, absorption measurements are performed immediately after poling. The poling-induced index changes as a function of wavelength are obtained from the absorption changes using a Kramers-Kronig transformation. An alternative method for predicting the poling-induced index changes, requiring a combination of waveguide measurement techniques and order parameter calculations, exhibits good agreement. By combining the poling effects with the photobleaching index profile, a CAD tool has been developed to calculate the optical field distribution and loss which allows the design of active electro-optical modulators. Using the CAD tool together with an equivalent circuit model of electro-optic polymer switches, circuit level comparisons of a CMOS strip line interconnect with an external polymer modulator interconnect were performed in terms of power dissipation, bandwidth, and connection density. HSPICE was used as a circuit simulation tool. Based on this analysis, it is
Energy Technology Data Exchange (ETDEWEB)
Bouzidi, Chaker, E-mail: bouzidtc@yahoo.fr [Laboratoire de Physico-chimie des Matériaux Minéraux et leurs Applications, Centre National des Recherches en Sciences des Matériaux, BP No.73, 8027 Soliman (Tunisia); Horchani-Naifer, Karima; Khadraoui, Zied [Laboratoire de Physico-chimie des Matériaux Minéraux et leurs Applications, Centre National des Recherches en Sciences des Matériaux, BP No.73, 8027 Soliman (Tunisia); Elhouichet, Habib [Laboratoire de Physico-chimie des Matériaux Minéraux et leurs Applications, Centre National des Recherches en Sciences des Matériaux, BP No.73, 8027 Soliman (Tunisia); Département de Physique, Faculté des Sciences de Tunis, Université de Tunis-ElManar ElManar, 2092 Tunis (Tunisia); Ferid, Mokhtar [Laboratoire de Physico-chimie des Matériaux Minéraux et leurs Applications, Centre National des Recherches en Sciences des Matériaux, BP No.73, 8027 Soliman (Tunisia)
2016-09-15
The electronic and optical properties of calcium molybdate (CaMoO{sub 4}) have been determined by X-ray diffraction, spectroscopic measurements and calculations of energy-band structures, density of states, and optical response functions by density functional theory. The chemical bonding analysis indicates that Mo–O bonds exhibit more covalent character than the Ca–O bond. The linear photon-energy-dependent dielectric functions, conductivity, refractive index, reflectivity and extinction coefficients were investigated and analyzed. The results are in agreement with previous theoretical works and the experimental data. Reflectivity spectra revealed that the CaMoO{sub 4} promises as good coating materials in the energy region of 9.3–11.6 eV with reflectivity larger than 75%.
Thickness and optical constants calculation for chalcogenide-alkali metal Se80Te8(NaCl)12 thin film
Abd-Elrahman, M. I.; Abu-Sehly, A. A.; Bakier, Y. M.; Hafiz, M. M.
2017-09-01
Chalcogenide-alkali metal semiconducting thin films of four different thicknesses of Se80Te8(NaCl)12 are deposited from bulk by thermal evaporation technique. The crystallinity of the film improves with increasing of thickness as indicated by the recorded X-ray diffraction patterns. The transmission and reflection spectra are measured in the wavelength range of the incident photons from 250 to 2500 nm. The thickness and optical constants of the films are calculated based on Swanepeol method using the interference patterns appeared in the transmission spectra. It is found that the films have absorption mechanism which is an indirect allowed transition. The effect of the film thickness on the refractive index and the high-frequency dielectric constant are studied. With increasing the film thickness, both the absorption coefficient and high-frequency dielectric constant increase while the single-oscillator energy, optical band gap and extinction coefficient decrease.
Deparis, Olivier
2011-10-15
In spite of the fact that solutions to Maxwell's equations in stratified isotropic optical media are well known, it appears that an explicit expression of the Poynting vector flux spatial evolution inside such a medium has not been derived so far. Based on exact electromagnetic field solutions in the transfer-matrix formalism, I derive such an expression and show that, due to the presence of counterpropagating waves in the medium, an additional contribution to the flux appears that exists only in optically absorbing layers and arises from the interference between these waves. Based on this theory, the concept of incremental absorption is introduced for the calculation of the light absorption profile along the stratification direction. As an illustration of this concept, absorption profiles in a Si-based thin-film tandem solar cell are predicted at typical wavelengths.
Li, Changping
2015-07-22
In this letter, we propose a fast numerical solution for the steady state radiative transfer equation based on the approach in [1] in order to calculate the optical path loss of light propagation suffering from attenuation due to the absorption and scattering in various water types. We apply an optimal non-uniform method to discretize the angular space and an upwind type finite difference method to discretize the spatial space. A Gauss-Seidel iterative method is then applied to solve the fully discretized system of linear equations. Finally, we extend the resulting radiance in 2-dimensional to 3-dimensional by the azimuthal symmetric assumption to compute the received optical power under the given receiver aperture and field of view. The accuracy and efficiency of the proposed scheme are validated by uniform RTE solver and Monte Carlo simulations.
Hasan, Z.; Qiu, Z.; Johnson, Jackie; Homerick, Uwe
2009-02-01
The potential of three erbium based solids hosts has been investigated for laser cooling. Absorption and emission spectra have been studied for the low lying IR transitions of erbium that are relevant to recent reports of cooling using the 4I15/2-4I9/2 and4I15/2 -4I13/2 transitions. Experimental studies have been performed for erbium in three hosts; ZBLAN glass and KPb2Cl5 and Cs2NaYCl6 crystals. In order to estimate the efficiencies of cooling, theoretical calculations have been performed for the cubic Elpasolite (Cs2NaYCl6 ) crystal. These calculations also provide a first principle insight into the cooling efficiency for non-cubic and glassy hosts where such calculations are not possible.
Perturbation theory calculations of model pair potential systems
Energy Technology Data Exchange (ETDEWEB)
Gong, Jianwu [Iowa State Univ., Ames, IA (United States)
2016-01-01
Helmholtz free energy is one of the most important thermodynamic properties for condensed matter systems. It is closely related to other thermodynamic properties such as chemical potential and compressibility. It is also the starting point for studies of interfacial properties and phase coexistence if free energies of different phases can be obtained. In this thesis, we will use an approach based on the Weeks-Chandler-Anderson (WCA) perturbation theory to calculate the free energy of both solid and liquid phases of Lennard-Jones pair potential systems and the free energy of liquid states of Yukawa pair potentials. Our results indicate that the perturbation theory provides an accurate approach to the free energy calculations of liquid and solid phases based upon comparisons with results from molecular dynamics (MD) and Monte Carlo (MC) simulations.
Thermochemical data for CVD modeling from ab initio calculations
Energy Technology Data Exchange (ETDEWEB)
Ho, P. [Sandia National Labs., Albuquerque, NM (United States); Melius, C.F. [Sandia National Labs., Livermore, CA (United States)
1993-12-31
Ab initio electronic-structure calculations are combined with empirical bond-additivity corrections to yield thermochemical properties of gas-phase molecules. A self-consistent set of heats of formation for molecules in the Si-H, Si-H-Cl, Si-H-F, Si-N-H and Si-N-H-F systems is presented, along with preliminary values for some Si-O-C-H species.
Benchaabane, Aida; Ben Hamed, Zied; Kouki, Fayçal; Abderrahmane Sanhoury, Mohamed; Zellama, Kacem; Zeinert, Andreas; Bouchriha, Habib
2014-04-01
The effective medium model is applied to investigate the optical properties of hybrid nanocomposite layers of Polyvinylcarbazole (PVK) and nanoparticles of Zinc Selenide (ZnSe). Thin films of PVK:ZnSe nanocomposites show a porous microstructure with pore diameters of 500 nm. Numerical calculations led to the determination of optical constants such as the refractive index n, the extinction coefficient k, the dielectric permittivity ɛ, and absorption coefficient α. Using common theoretical models, we have determined the Cauchy parameters of the refractive index, namely, static ɛs and lattice ɛ∞ dielectric constants as well as the plasma frequency ωp, carrier density to effective mass ratio N/me*, and the optical conductivity σoc. We show that the optical band gap energy Eg of the nanocomposite structure decreases slightly upon the increase of the nanoparticles volume fraction and is in good agreement with the Vegard law.
Modelling Thermoelastic Distortion of Optics Using Elastodynamic Reciprocity
King, Eleanor; Veitch, Peter; Levin, Yuri
2015-01-01
Thermoelastic distortion resulting from optical absorption by transmissive and reflective optics can cause unacceptable changes in optical systems that employ high power beams. In advanced-generation laser-interferometric gravitational wave detectors for example, optical absorption is expected to result in wavefront distortions that would compromise the sensitivity of the detector; thus necessitating the use of adaptive thermal compensation. Unfortunately, these systems have long thermal time constants and so predictive feed-forward control systems could be required - but the finite-element analysis is computationally expensive. We describe here the use of the Betti-Maxwell elastodynamic reciprocity theorem to calculate the response of linear elastic bodies (optics) to heating that has arbitrary spatial distribution. We demonstrate using a simple example, that it can yield accurate results in computational times that are significantly less than those required for finite-element analyses.
Energy Technology Data Exchange (ETDEWEB)
Moeller, M. P.; Urbanik, II, T.; Desrosiers, A. E.
1982-03-01
This paper describes the methodology and application of the computer model CLEAR (Calculates Logical Evacuation And Response) which estimates the time required for a specific population density and distribution to evacuate an area using a specific transportation network. The CLEAR model simulates vehicle departure and movement on a transportation network according to the conditions and consequences of traffic flow. These include handling vehicles at intersecting road segments, calculating the velocity of travel on a road segment as a function of its vehicle density, and accounting for the delay of vehicles in traffic queues. The program also models the distribution of times required by individuals to prepare for an evacuation. In order to test its accuracy, the CLEAR model was used to estimate evacuatlon tlmes for the emergency planning zone surrounding the Beaver Valley Nuclear Power Plant. The Beaver Valley site was selected because evacuation time estimates had previously been prepared by the licensee, Duquesne Light, as well as by the Federal Emergency Management Agency and the Pennsylvania Emergency Management Agency. A lack of documentation prevented a detailed comparison of the estimates based on the CLEAR model and those obtained by Duquesne Light. However, the CLEAR model results compared favorably with the estimates prepared by the other two agencies.
On a Decomposition Model for Optical Flow
Abhau, Jochen; Belhachmi, Zakaria; Scherzer, Otmar
In this paper we present a variational method for determining cartoon and texture components of the optical flow of a noisy image sequence. The method is realized by reformulating the optical flow problem first as a variational denoising problem for multi-channel data and then by applying decomposition methods. Thanks to the general formulation, several norms can be used for the decomposition. We study a decomposition for the optical flow into bounded variation and oscillating component in greater detail. Numerical examples demonstrate the capabilities of the proposed approach.
Tian, Zhen; Folkerts, Michael; Shi, Feng; Jiang, Steve B; Jia, Xun
2015-01-01
Monte Carlo (MC) simulation is considered as the most accurate method for radiation dose calculations. Accuracy of a source model for a linear accelerator is critical for the overall dose calculation accuracy. In this paper, we presented an analytical source model that we recently developed for GPU-based MC dose calculations. A key concept called phase-space-ring (PSR) was proposed. It contained a group of particles that are of the same type and close in energy and radial distance to the center of the phase-space plane. The model parameterized probability densities of particle location, direction and energy for each primary photon PSR, scattered photon PSR and electron PSR. For a primary photon PSRs, the particle direction is assumed to be from the beam spot. A finite spot size is modeled with a 2D Gaussian distribution. For a scattered photon PSR, multiple Gaussian components were used to model the particle direction. The direction distribution of an electron PSRs was also modeled as a 2D Gaussian distributi...
DEFF Research Database (Denmark)
Ruud, Kenneth; Jonsson, Dan; Norman, Patrick
1998-01-01
the length dependence of the polarizability and second hyperpolarizability of diphenylpolyenes. It is demonstrated that calculations of the second hyperpolarizability of molecules containing more than 140 atoms are now accessible by ab initio methods on a time scale that makes it of interest in real...
Silva, A. M.; Silva, B. P.; Sales, F. A. M.; Freire, V. N.; Moreira, E.; Fulco, U. L.; Albuquerque, E. L.; Maia, F. F., Jr.; Caetano, E. W. S.
2012-11-01
Density functional theory (DFT) computations within the local-density approximation and generalized gradient approximation in pure form and with dispersion correction (GGA+D) were carried out to investigate the structural, electronic, and optical properties of L-aspartic acid anhydrous crystals. The electronic (band structure and density of states) and optical absorption properties were used to interpret the light absorption measurements we have performed in L-aspartic acid anhydrous crystalline powder at room temperature. We show the important role of the layered spatial disposition of L-aspartic acid molecules in anhydrous L-aspartic crystals to explain the observed electronic and optical properties. There is good agreement between the GGA+D calculated and experimental lattice parameters, with (Δa, Δb, Δc) deviations of (0.029,-0.023,-0.024) (units in Å). Mulliken [J. Chem. Phys.JCPSA60021-960610.1063/1.1740588 23, 1833 (1955)] and Hirshfeld [Theor. Chim. ActaTCHAAM0040-574410.1007/BF00549096 44, 129 (1977)] population analyses were also performed to assess the degree of charge polarization in the zwitterion state of the L-aspartic acid molecules in the DFT converged crystal. The lowest-energy optical absorption peaks related to transitions between the top of the valence band and the bottom of the conduction band involve O 2p valence states and C 1p and O 2p conduction states, with the carboxyl and COOH lateral chain group contributing significantly to the energy band gap. Among the calculated band gaps, the lowest GGA+D (4.49-eV) gap is smaller than the experimental estimate of 5.02 eV, as obtained by optical absorption. Such a wide-band-gap energy together with the small carrier effective masses estimated from band curvatures allows us to suggest that an L-aspartic acid anhydrous crystal can behave as a wide-gap semiconductor. A comparison of effective masses among directions parallel and perpendicular to the L-aspartic molecules layers reveals that charge
Model GC1312S Multifunction Integrated Optical Circuit Devices
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
Model GC1312S multifunction integrated optical circuit device (MIOC) used in inertial-grade interferometric fiber optics gyroscopes (IFOGs) is fabricated by annealing and proton exchange process (APE). The unique feature of the device is the incorporation of the beat detection circuit besides all the features the conventional single Y-branch multifunction integrated optical circuit devices have. The device structure, operation principle and typical characteristics, etc., are briefly presented in this paper.
An effective model for dynamic finite difference calculations
Energy Technology Data Exchange (ETDEWEB)
Dey, T.N.
1996-01-01
An effective stress model, which simulates the mechanical effects of pore fluids on deformation and strength of porous materials, is described. The model can directly use SESAME table equations-of-state (EOSs) for the solid and fluid components. the model assumes that undrained (no fluid flow) conditions occur. Elastic and crushing behavior of the pore space can be specified from the results of simple laboratory tests. The model fully couples deviatoric and volumetric behavior in the sense that deviatoric and tensile failure depend on the effective pressure, while volumetric changes caused by deviatoric failure are coupled back to the volumetric behavior of the material. Strain hardening and softening of the yield surface, together with a number of flow rules, can be modeled. This model has been implemented into the SMC123 and CTH codes.
Two-phase relative permeability models in reservoir engineering calculations
Energy Technology Data Exchange (ETDEWEB)
Siddiqui, S.; Hicks, P.J.; Ertekin, T.
1999-01-15
A comparison of ten two-phase relative permeability models is conducted using experimental, semianalytical and numerical approaches. Model predicted relative permeabilities are compared with data from 12 steady-state experiments on Berea and Brown sandstones using combinations of three white mineral oils and 2% CaCl1 brine. The model results are compared against the experimental data using three different criteria. The models are found to predict the relative permeability to oil, relative permeability to water and fractional flow of water with varying degrees of success. Relative permeability data from four of the experimental runs are used to predict the displacement performance under Buckley-Leverett conditions and the results are compared against those predicted by the models. Finally, waterflooding performances predicted by the models are analyzed at three different viscosity ratios using a two-dimensional, two-phase numerical reservoir simulator. (author)
Modelling of bio-optical parameters of open ocean waters
Directory of Open Access Journals (Sweden)
Vadim N. Pelevin
2001-12-01
Full Text Available An original method for estimating the concentration of chlorophyll pigments, absorption of yellow substance and absorption of suspended matter without pigments and yellow substance in detritus using spectral diffuse attenuation coefficient for downwelling irradiance and irradiance reflectance data has been applied to sea waters of different types in the open ocean (case 1. Using the effective numerical single parameter classification with the water type optical index m as a parameter over the whole range of the open ocean waters, the calculations have been carried out and the light absorption spectra of sea waters tabulated. These spectra are used to optimize the absorption models and thus to estimate the concentrations of the main admixtures in sea water. The value of m can be determined from direct measurements of the downward irradiance attenuation coefficient at 500 nm or calculated from remote sensing data using the regressions given in the article. The sea water composition can then be readily estimated from the tables given for any open ocean area if that one parameter m characterizing the basin is known.
Chemically reacting supersonic flow calculation using an assumed PDF model
Farshchi, M.
1990-01-01
This work is motivated by the need to develop accurate models for chemically reacting compressible turbulent flow fields that are present in a typical supersonic combustion ramjet (SCRAMJET) engine. In this paper the development of a new assumed probability density function (PDF) reaction model for supersonic turbulent diffusion flames and its implementation into an efficient Navier-Stokes solver are discussed. The application of this model to a supersonic hydrogen-air flame will be considered.
Extraproximal approach to calculating equilibriums in pure exchange models
Antipin, A. S.
2006-10-01
Models of economic equilibrium are a powerful tool of mathematical modeling of various markets. However, according to many publications, there are as yet no universal techniques for finding equilibrium prices that are solutions to such models. A technique of this kind that is a natural implementation of the Walras idea of tatonnements (i.e., groping for equilibrium prices) is proposed, and its convergence is proved.
The value of adding optics to ecosystem models: a case study
Directory of Open Access Journals (Sweden)
M. Fujii
2007-10-01
Full Text Available Many ecosystem models have been developed to study the ocean's biogeochemical properties, but most of these models use simple formulations to describe light penetration and spectral quality. Here, an optical model is coupled with a previously published ecosystem model that explicitly represents two phytoplankton (picoplankton and diatoms and two zooplankton functional groups, as well as multiple nutrients and detritus. Surface ocean color fields and subsurface light fields are calculated by coupling the ecosystem model with an optical model that relates biogeochemical standing stocks with inherent optical properties (absorption, scattering; this provides input to a commercially available radiative transfer model (Ecolight. We apply this bio-optical model to the equatorial Pacific upwelling region, and find the model to be capable of reproducing many measured optical properties and key biogeochemical processes in this region. Our model results suggest that non-algal particles largely contribute to the total scattering or attenuation (>50% at 660 nm but have a much smaller contribution to particulate absorption (<20% at 440 nm, while picoplankton dominate the total phytoplankton absorption (>95% at 440 nm. These results are consistent with the field observations. In order to achieve such good agreement between data and model results, however, key model parameters, for which no field data are available, have to be constrained. Sensitivity analysis of the model results to optical parameters reveals a significant role played by colored dissolved organic matter through its influence on the quantity and quality of the ambient light. Coupling explicit optics to an ecosystem model provides advantages in generating: (1 a more accurate subsurface light-field, which is important for light sensitive biogeochemical processes such as photosynthesis and photo-oxidation, (2 additional constraints on model parameters that help to reduce uncertainties in
Measuring optical properties of a blood vessel model using optical coherence tomography
Levitz, David; Hinds, Monica T.; Tran, Noi; Vartanian, Keri; Hanson, Stephen R.; Jacques, Steven L.
2006-02-01
In this paper we develop the concept of a tissue-engineered optical phantom that uses engineered tissue as a phantom for calibration and optimization of biomedical optics instrumentation. With this method, the effects of biological processes on measured signals can be studied in a well controlled manner. To demonstrate this concept, we attempted to investigate how the cellular remodeling of a collagen matrix affected the optical properties extracted from optical coherence tomography (OCT) images of the samples. Tissue-engineered optical phantoms of the vascular system were created by seeding smooth muscle cells in a collagen matrix. Four different optical properties were evaluated by fitting the OCT signal to 2 different models: the sample reflectivity ρ and attenuation parameter μ were extracted from the single scattering model, and the scattering coefficient μ s and root-mean-square scattering angle θ rms were extracted from the extended Huygens-Fresnel model. We found that while contraction of the smooth muscle cells was clearly evident macroscopically, on the microscopic scale very few cells were actually embedded in the collagen. Consequently, no significant difference between the cellular and acellular samples in either set of measured optical properties was observed. We believe that further optimization of our tissue-engineering methods is needed in order to make the histology and biochemistry of the cellular samples sufficiently different from the acellular samples on the microscopic level. Once these methods are optimized, we can better verify whether the optical properties of the cellular and acellular collagen samples differ.
First-principles calculations of the near-edge optical properties of β-Ga2O3
Mengle, Kelsey A.; Shi, Guangsha; Bayerl, Dylan; Kioupakis, Emmanouil
2016-11-01
We use first-principles calculations based on many-body perturbation theory to investigate the near-edge electronic and optical properties of β-Ga2O3. The fundamental band gap is indirect, but the minimum direct gap is only 29 meV higher in energy, which explains the strong near-edge absorption. Our calculations verify the anisotropy of the absorption onset and explain the range (4.4-5.0 eV) of experimentally reported band-gap values. Our results for the radiative recombination rate indicate that intrinsic light emission in the deep-ultra-violet (UV) range is possible in this indirect-gap semiconductor at high excitation. Our work demonstrates the applicability of β-Ga2O3 for deep-UV detection and emission.
Wada, Daichi; Igawa, Hirotaka; Murayama, Hideaki; Kasai, Tokio
2014-03-24
A signal processing method based on group delay calculations is introduced for distributed measurements of long-length fiber Bragg gratings (FBGs) based on optical frequency domain reflectometry (OFDR). Bragg wavelength shifts in interfered signals of OFDR are regarded as group delay. By calculating group delay, the distribution of Bragg wavelength shifts is obtained with high computational efficiency. We introduce weighted averaging process for noise reduction. This method required only 3.5% of signal processing time which was necessary for conventional equivalent signal processing based on short-time Fourier transform. The method also showed high sensitivity to experimental signals where non-uniform strain distributions existed in a long-length FBG.
Long-Term Calculations with Large Air Pollution Models
DEFF Research Database (Denmark)
1999-01-01
Proceedings of the NATO Advanced Research Workshop on Large Scale Computations in Air Pollution Modelling, Sofia, Bulgaria, 6-10 July 1998......Proceedings of the NATO Advanced Research Workshop on Large Scale Computations in Air Pollution Modelling, Sofia, Bulgaria, 6-10 July 1998...
Long-Term Calculations with Large Air Pollution Models
DEFF Research Database (Denmark)
1999-01-01
Proceedings of the NATO Advanced Research Workshop on Large Scale Computations in Air Pollution Modelling, Sofia, Bulgaria, 6-10 July 1998......Proceedings of the NATO Advanced Research Workshop on Large Scale Computations in Air Pollution Modelling, Sofia, Bulgaria, 6-10 July 1998...
Modeling of nonlinear optic and ESR response of CDW MX materials
Energy Technology Data Exchange (ETDEWEB)
Saxena, A.; Gammel, J.T.; Bishop, A.R. [Los Alamos National Lab., NM (United States); Shuai, Z.; Bredas, J.L. [Center de Recherche en Electronique et Photonique Moleculaires, Universite de Mons-Hainaut (Belgium); Batistic, I. [Zagreb Univ. (Croatia). Dept. of Physics; Alouani, M. [Ohio State Univ., Columbus, OH (United States). Dept. of Physics
1994-09-01
We report results on the nonlinear optic and ESR response of the PtX MX chain materials calculated using a discrete, 3/4-filled, two-band, tight-binding Peierls-Hubbard model. We calculated electroabsorption (EA) spectra for the three PtX (X=Cl, Br, 1) charge-density-wave (CDW) materials and find good agreement with the experimental data. We also obtain EA spectra for localized defects in PtBr. In addition, the field orientation dependence of the electron spin resonance spectra associated with the spin carrying defects is calculated for PtX materials and compared with ESR data on photoinduced defects.
N. S. Labidi
2013-01-01
The semiempirical AM1 SCF method is used to study the first static hyperpolarizabilities β of some novel mono-O-Hydroxy bidentate Schiff base in which electron donating (D) and electron accepting (A) groups were introduced on either side of the Schiff base ring system. Geometries of all molecules were optimized at the semiempirical AM1. The first static hyperpolarizabilities of these molecules were calculated using Hyperchem package. To understand this phenomenon in the context of molecular o...
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
On the basis of analysis on the temperature monitoring methods for high voltage devices, a new type of fiber optic sensor structure with reference channel is given. And the operation principle of fiber optic sensor is analysed at large based on the absorption of semiconductor chip. The mathematical model of both devices and the whole system are also given. It is proved by the experiment that this mathematical model is reliable.
Carbon fiber dispersion models used for risk analysis calculations
1979-01-01
For evaluating the downwind, ground level exposure contours from carbon fiber dispersion, two fiber release scenarios were chosen. The first is the fire and explosion release in which all of the fibers are released instantaneously. This model applies to accident scenarios where an explosion follows a short-duration fire in the aftermath of the accident. The second is the plume release scenario in which the total mass of fibers is released into the fire plume. This model applies to aircraft accidents where only a fire results. These models are described in detail.
Mooring Model Experiment and Mooring Line Force Calculation
Institute of Scientific and Technical Information of China (English)
向溢; 谭家华; 杨建民; 张承懿
2001-01-01
Mooring model experiment and mooring line tension determination are of significance to the design of mooring systems and berthing structures. This paper mainly involves: (a) description and analysis of a mooring model experiment;(b) derivation of static equilibrium equations for a moored ship subjected to wind, current and waves; (c) solution of mo.oring equations with the Monte Carlo method; (d) qualitative analysis of effects of pier piles on mooring line forces. Special emphasis is placed on the derivation ofstatic equilibrium equations, solution method and the mooring model experiment.
Dekker, C. M.; Sliggers, C. J.
To spur on quality assurance for models that calculate air pollution, quality criteria for such models have been formulated. By satisfying these criteria the developers of these models and producers of the software packages in this field can assure and account for the quality of their products. In this way critics and users of such (computer) models can gain a clear understanding of the quality of the model. Quality criteria have been formulated for the development of mathematical models, for their programming—including user-friendliness, and for the after-sales service, which is part of the distribution of such software packages. The criteria have been introduced into national and international frameworks to obtain standardization.
The Maxwell-Lorentz Model for optical Pulses
DEFF Research Database (Denmark)
Sørensen, Mads Peter; Brio, Moysey
2007-01-01
Dynamics of optical pulses, especially of ultra short femtosecond pulses, are of great technological and theoretical interest. The dynamics of optical pulses is usually studied using the nonlinear Schrodinger (NLS) equation model. While such approach works surprisingly well for description of pulse...
HCMT models of optical microring-resonator circuits
Lohmeyer, Manfred
2010-01-01
Circuits of dielectric integrated optical microring resonators are addressed through a two-dimensional hybrid analytical/numerical coupled mode theory (HCMT) model. Analytical modes of all straight and curved cores form templates for the optical fields of the entire circuits. Our variational techniq
Modelling the Electro-Optic Properties of Liquid Crystals.
MacGregor, Alastair R.
Available from UMI in association with The British Library. Requires signed TDF. Liquid crystals (LCs) have been recognised as a phase of matter intermediate between solid and liquid for about 100 years. During this time a large variety of mesophases have been discovered but it is only recently that their physics have begun to be understood. However if LCs are to continue to compete successfully in the displays market an improved understanding of their electro-optic properties must be gained. This thesis describes work carried out on two different types of LC: nematic and ferroelectric chiral smectic C (SmC^{*} ). In the former the molecules are orientationally ordered and randomly positioned while in the latter they are orientationally ordered and arranged in layers. The local mean molecular orientation is called the director and defines the uniaxial optic axis in both types of LC. In a nematic guest-host (NGH) LC an anisotropically absorbing dye is dissolved in the LC and the dye molecules align so that their maximum absorption axis is parallel to the director. When an electric field is applied to a cell containing NGHLC the molecules tend to rotate, because of their dielectric anisotropy, and alter the cell's transmittance. Previous attempts to model the change in optical transmittance with voltage have assumed that the LC and dye molecules are perfectly aligned with the director. In this work the disorder of the molecules about the director is taken into account and the overall agreement between theory and experiment is improved considerably. A method of calculating how the SmC^ {*} director configuration and layer orientation vary with voltage is presented. This method is tested by calculating the transmittance of a 7 mu m thick SmC^{* } LC cell for different azimuthal orientations of the cell between crossed polarisers. It is shown that the theoretical and measured orientations which give minimum transmittance are in good agreement. It is also shown that the
Mathematical model partitioning and packing for parallel computer calculation
Arpasi, Dale J.; Milner, Edward J.
1986-01-01
This paper deals with the development of multiprocessor simulations from a serial set of ordinary differential equations describing a physical system. The identification of computational parallelism within the model equations is discussed. A technique is presented for identifying this parallelism and for partitioning the equations for parallel solution on a multiprocessor. Next, an algorithm which packs the equations into a minimum number of processors is described. The results of applying the packing algorithm to a turboshaft engine model are presented.
The Martian Plasma Environment: Model Calculations and Observations
Lichtenegger, H. I. M.; Dubinin, E.; Schwingenschuh, K.; Riedler, W.
Based on a modified version of the model of an induced martian magnetosphere developed by Luhmann (1990), the dynamics and spatial distribution of different planetary ion species is examined. Three main regions are identified: A cloud of ions travelling along cycloidal trajectories, a plasma mantle and a plasma sheet. The latter predominantly consists of oxygen ions of ionospheric origin with minor portions of light particles. Comparison of model results with Phobos-2 observations shows reasonable agreement.
Fischer-Hirchert, Ulrich H P
2015-01-01
This book serves as a guide on photonic assembly techniques. It provides an overview of today's state-of-the-art technologies for photonic packaging experts and professionals in the field. The text guides the readers to the practical use of optical connectors. It also assists engineers to find a way to an effective and inexpensive set-up for their own needs. In addition, many types of current industrial modules and state-of-the-art applications from single fiber to multi fiber are described in detail. Simulation techniques such as FEM, BPM and ray tracing are explained in depth. Finally, all recent reliability test procedures for datacom and telecom modules are illustrated in combination with related standardization aspects.
Energy Technology Data Exchange (ETDEWEB)
Benrekia, A.R., E-mail: benrekia.ahmed@yahoo.com [Faculty of Science and Technology, University of Medea (Algeria); Benkhettou, N. [Laboratoire des Materiaux Magnetiques, Faculte des Sciences, Universite Djillali Liabes de Sidi Bel Abbes (Algeria); Nassour, A. [Laboratoire de Cristallographie, Resonance Magnetique et Modelisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Universite BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy (France); Driz, M. [Applied Material Laboratory (AML), Electronics Department, University of Sidi bel Abbes (DZ 22000) (Algeria); Sahnoun, M. [Laboratoire de Physique Quantique de la Matiere et Modelisations Mathematique (LPQ3M), Faculty of Science and Technology,University of Mascara (Algeria); Lebegue, S. [Laboratoire de Cristallographie, Resonance Magnetique et Modelisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Universite BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy (France)
2012-07-01
We present first-principles VASP calculations of the structural, electronic, vibrational, and optical properties of paraelectric SrTiO{sub 3} and KTaO{sub 3}. The ab initio calculations are performed in the framework of density functional theory with different exchange-correlation potentials. Our calculated lattice parameters, elastic constants, and vibrational frequencies are found to be in good agreement with the available experimental values. Then, the bandstructures are calculated with the GW approximation, and the corresponding band gap is used to obtain the optical properties of SrTiO{sub 3} and KTaO{sub 3}.
Activities at Los Alamos for the optical model segment of the RIPL CRP
Energy Technology Data Exchange (ETDEWEB)
Young, P.G.
1997-05-10
This report discusses activity at Los Alamos on the nuclear optical model. In particular, the following topics are discussed: format of the optical model parameter library; contents of the library; validation of the optical model library; and conclusions and recommendations.
Sundaresan, Vignesh; Marchuk, Kyle; Yu, Yun; Titus, Eric J; Wilson, Andrew J; Armstrong, Chadd M; Zhang, Bo; Willets, Katherine A
2017-01-03
We report a strategy for the optical determination of tip-substrate distance in nanoscale scanning electrochemical microscopy (SECM) using three-dimensional super-resolution fluorescence imaging. A phase mask is placed in the emission path of our dual SECM/optical microscope, generating a double helix point spread function at the image plane, which allows us to measure the height of emitting objects relative to the focus of the microscope. By exciting both a fluorogenic reaction at the nanoscale electrode tip as well as fluorescent nanoparticles at the substrate, we are able to calculate the tip-substrate distance as the tip approaches the surface with precision better than 25 nm. Attachment of a fluorescent particle to the insulating sheath of the SECM tip extends this technique to nonfluorogenic electrochemical reactions. Correlated electrochemical and optical determination of tip-substrate distance yielded excellent agreement between the two techniques. Not only does super-resolution imaging offer a secondary feedback mechanism for measuring the tip-sample gap during SECM experiments, it also enables facile tip alignment and a strategy for accounting for electrode tilt relative to the substrate.
Institute of Scientific and Technical Information of China (English)
Yang Ping; Li Pei; Zhang Li-Qiang; Wang Xiao-Liang; Wang Huan; Song Xi-Fu; Xie Fang-Wei
2012-01-01
The lattice,the band gap and the optical properties of n-type ZnO under uniaxial stress are investigated by firstprinciples calculations.The results show that the lattice constants change linearly with stress.Band gaps are broadened linearly as the uniaxial compressive stress increases.The change of band gap for n-type ZnO comes mainly from the contribution of stress in the c-axis direction,and the reason for band gap of n-type ZnO changing with stress is also explained.The calculated results of optical properties reveal that the imaginary part of the dielectric function decreases with the increase of uniaxial compressive stress at low energy.However,when the energy is higher than 4.0 eV,the imaginary part of the dielectric function increases with the increase of stress and a blueshift appears.There are two peaks in the absorption spectrum in an energy range of 4.0-13.0 eV.The stress coefficient of the band gap of n-type ZnO is larger than that of pure ZnO,which supplies the theoretical reference value for the modulation of the band gap of doped ZnO.
Institute of Scientific and Technical Information of China (English)
刘孝娟; 封继康; 任爱民
2003-01-01
The equilibrium geometries and UV-visible spectra of a series of donor-C60 molecules were obtained by means of the AM1 and INDO/CI method,on the basis of accurate geometric and electronic structures.The nonlinear second-order optical polarizabilities were calculated using the method INDO/SDCI combined with the Sum-Over-States(SOS) expression.The calculatedβ(λ=1.34μm) values are 28.81,48.56,57.33,66.99,70.85,85.84,and 142.14(×10-30 esu) for the molecules A,B,C,D,E,F and G,respectively.The frontier orbitals were plot for the representative molecules in order to exhibit the intramolecular charge transfer.The results indicate the introduction of thienylethylene can enhance the NLO response and the dimethylaniline-substituted dithienyl-ethylene-C60 (molecule G) possesses the largest NLO second-order optical polarizability.The large β values can be attributed to the charge transfer between the substituents and C60,as well as within the three-dimensional conjugated sphere of C60.
Remote sensing reflectance model of optically active components of turbid waters
Kutser, Tiit; Arst, Helgi
1994-12-01
A mathematical model that simulates the spectral curves of remote sensing reflectance is developed. The model is compared to measurements obtained from research vessel or boat in the Baltic Sea and Estonian lakes. The model simulates the effects of light backscattering from water and suspended matter, and the effects of its absorption due to water, phytoplankton, suspended matter and yellow substance. Measured by remote sensing spectral curves are compared by multiple of spectra obtained from model calculations to find the theoretical spectrum which is closest to experimental. It is assumed that in case of coincidence of the spectral curves concentrations of optically active substances in the model correspond to real ones. Preliminary testing of the model demonstrates that this model is useful for estimation of concentration of optically active substances in the waters of the Baltic Sea and Estonian lakes.
BeamOptics : a Symbolic Platform for Modeling and the Solution of Beam Optics System
Energy Technology Data Exchange (ETDEWEB)
Yu-Chiu Chao
2000-11-01
BeamOptics [1] is a Mathematica-based computing platform devoted to the following objectives: (1) Structured representation and manipulation of particle beam optics systems with symbolic capabilities, (2) Analytical and numerical modeling of beam optics system behaviors, (3) Solution to specific beam optical or general accelerator system problems, in algebraic form in certain cases, through customized algorithms. Taking advantage of and conforming to the highly formal and self-contained structure of Mathematica, BeamOptics provides a unique platform for developing accelerator design and analysis programs. The feature of symbolic computation and the ability to manipulate the beam optics system at the programming language level enable the user to solve or optimize his system with considerably more efficiency, rigour and insight than can be easily achieved with passive modeling or numerical simulation methods. BeamOptics is developed with continuous evolution in mind. New features and algorithms from diverse sources can be incorporated without major modification, due to its formal and generic structure. In this report, a survey is given of the basic structure and methodology of BeamOptics, as well as a demonstration of some of its more specialized applications, and possible direction of evolution.
Analytical models of optical response in one-dimensional semiconductors
Energy Technology Data Exchange (ETDEWEB)
Pedersen, Thomas Garm, E-mail: tgp@nano.aau.dk
2015-09-04
The quantum mechanical description of the optical properties of crystalline materials typically requires extensive numerical computation. Including excitonic and non-perturbative field effects adds to the complexity. In one dimension, however, the analysis simplifies and optical spectra can be computed exactly. In this paper, we apply the Wannier exciton formalism to derive analytical expressions for the optical response in four cases of increasing complexity. Thus, we start from free carriers and, in turn, switch on electrostatic fields and electron–hole attraction and, finally, analyze the combined influence of these effects. In addition, the optical response of impurity-localized excitons is discussed. - Highlights: • Optical response of one-dimensional semiconductors including excitons. • Analytical model of excitonic Franz–Keldysh effect. • Computation of optical response of impurity-localized excitons.
Lattice location of dopant atoms: An -body model calculation
Indian Academy of Sciences (India)
N K Deepak
2010-03-01
The channelling and scattering yields of 1 MeV -particles in the $\\langle 1 0 0 \\rangle$, $\\langle 1 1 0 \\rangle and $\\langle 1 1 1 \\rangle$ directions of silicon implanted with bismuth and ytterbium have been simulated using -body model. The close encounter yield from dopant atoms in silicon is determined from the flux density, using the Bontemps and Fontenille method. All previous works reported in literature so far have been done with computer programmes using a statistical analytical expression or by a binary collision model or a continuum model. These results at the best gave only the transverse displacement of the lattice site from the concerned channelling direction. Here we applied the superior -body model to study the yield from bismuth in silicon. The finding that bismuth atom occupies a position close to the silicon substitutional site is new. The transverse displacement of the suggested lattice site from the channelling direction is consistent with the experimental results. The above model is also applied to determine the location of ytterbium in silicon. The present values show good agreement with the experimental results.
An hydrodynamic model for the calculation of oil spills trajectories
Energy Technology Data Exchange (ETDEWEB)
Paladino, Emilio Ernesto; Maliska, Clovis Raimundo [Santa Catarina Univ., Florianopolis, SC (Brazil). Dept. de Engenharia Mecanica. Lab. de Dinamica dos Fluidos Computacionais]. E-mails: emilio@sinmec.ufsc.br; maliska@sinmec.ufsc.br
2000-07-01
The aim of this paper is to present a mathematical model and its numerical treatment to forecast oil spills trajectories in the sea. The knowledge of the trajectory followed by an oil slick spilled on the sea is of fundamental importance in the estimation of potential risks for pipeline and tankers route selection, and in combating the pollution using floating barriers, detergents, etc. In order to estimate these slicks trajectories a new model, based on the mass and momentum conservation equations is presented. The model considers the spreading in the regimes when the inertial and viscous forces counterbalance gravity and takes into account the effects of winds and water currents. The inertial forces are considered for the spreading and the displacement of the oil slick, i.e., is considered its effects on the movement of the mass center of the slick. The mass loss caused by oil evaporation is also taken into account. The numerical model is developed in generalized coordinates, making the model easily applicable to complex coastal geographies. (author)
Li, Changping
2014-11-10
In this report, we propose a fast numerical solution for the steady state radiative transfer equation in order to calculate the path loss due to light absorption and scattering in various type of underwater channels. In the proposed scheme, we apply a direct non-uniform method to discretize the angular space and an upwind type finite difference method to discretize the spatial space. A Gauss-Seidel iterative method is then applied to solve the fully discretized system of linear equations. The accuracy and efficiency of the proposed scheme is validated by Monte Carlo simulations.
Gonzálvez, Alicia G; González Ureña, Ángel
2012-10-01
A laser spectroscopic technique is described that combines transmission and resonance-enhanced Raman inelastic scattering together with low laser power (view, a model for the Raman signal dependence on the sample thickness is also presented. Essentially, the model considers the sample to be homogeneous and describes the underlying physics using only three parameters: the Raman cross-section, the laser-radiation attenuation cross-section, and the Raman signal attenuation cross-section. The model was applied successfully to describe the sample-size dependence of the Raman signal in both β-carotene standards and carrot roots. The present technique could be useful for direct, fast, and nondestructive investigations in food quality control and analytical or physiological studies of animal and human tissues.
Electronic and optical properties of CuGaS2 nanowires: a study of first principle calculations
Nayebi, Payman; Emami-Razavi, Mohsen; Zaminpayma, Esmaeil
2017-01-01
In this work we study the electronic and optical properties of fully relaxed CuGaS2 nanowires using the pseudo-potential density functional method. In our calculations we have investigated nanowires with two shapes of hexagonal and triangular with their corresponding diameters in the order of 8 to 15 Å in (1-10) growth direction. For CuGaS2 bulk, the geometrical parameters such as anion displacement and equilibrium lattice constant agree well with other theoretical and experimental results. We have shown that for the CuGaS2 nanowires, there is an important contraction of the Cu-S and Ga-S bond lengths in the wires of 2.1% and 1.24% of the bulk value. In addition, in this manuscript the electronic properties such as band structures and atom-projected density of states have been examined. Our results show that while the nanowire diameter increases, the band gap decreases. From partial density of states we found that the greatest valence bands involve atoms which are placed at the surface. The optical constants, the dielectric function, reflectivity, refractive index and absorption of the nanowires have been analyzed. The results show that compared to the CuGaS2 bulk, the corresponding peaks of dielectric functions of CuGaS2 nanowires are blue-shifted. The calculations reveal that the dielectric functions of the nanowires augment while the nanowires' size increases. It is also found that the peaks related to optical parameters of nanowires are affected by the diameter of the nanowire.
Modeling delamination due to thermal stress in optical storage media
Nkansah, M. A.; Evans, K. E.
1990-04-01
Finite element analysis is used to calculate the shape of blisters formed in bilayer optical storage media due to the buildup of thermal stresses during laser writing. It is shown that practically usable blisters may be expected to form in a time period of about 15 ns. Such a thermal stress delamination process may also precede melting in conventional pit formation processes.
A calculation model for the noise from steel railway bridges
Janssens, M.H.A.; Thompson, D.J.
1996-01-01
The sound level of a train crossing a steel railway bridge is usually about 10 dB higher than on plain track. In the Netherlands there are many such bridges which, for practical reasons, cannot be replaced by more intrinsically quiet concrete bridges. A computational model is described for the
A calculation model for the noise from steel railway bridges
Janssens, M.H.A.; Thompson, D.J.
1996-01-01
The sound level of a train crossing a steel railway bridge is usually about 10 dB higher than on plain track. In the Netherlands there are many such bridges which, for practical reasons, cannot be replaced by more intrinsically quiet concrete bridges. A computational model is described for the estim
Calculation of benchmarks with a shear beam model
Ferreira, D.
2015-01-01
Fiber models for beam and shell elements allow for relatively rapid finite element analysis of concrete structures and structural elements. This project aims at the development of the formulation of such elements and a pilot implementation. Standard nonlinear fiber beam formulations do not account
Glass viscosity calculation based on a global statistical modelling approach
Energy Technology Data Exchange (ETDEWEB)
Fluegel, Alex
2007-02-01
A global statistical glass viscosity model was developed for predicting the complete viscosity curve, based on more than 2200 composition-property data of silicate glasses from the scientific literature, including soda-lime-silica container and float glasses, TV panel glasses, borosilicate fiber wool and E type glasses, low expansion borosilicate glasses, glasses for nuclear waste vitrification, lead crystal glasses, binary alkali silicates, and various further compositions from over half a century. It is shown that within a measurement series from a specific laboratory the reported viscosity values are often over-estimated at higher temperatures due to alkali and boron oxide evaporation during the measurement and glass preparation, including data by Lakatos et al. (1972) and the recently published High temperature glass melt property database for process modeling by Seward et al. (2005). Similarly, in the glass transition range many experimental data of borosilicate glasses are reported too high due to phase separation effects. The developed global model corrects those errors. The model standard error was 9-17°C, with R^2 = 0.985-0.989. The prediction 95% confidence interval for glass in mass production largely depends on the glass composition of interest, the composition uncertainty, and the viscosity level. New insights in the mixed-alkali effect are provided.
Lahiji, Mohammadreza Askaripour; Ziabari, Ali Abdolahzadeh
2016-11-01
The structural, elastic, electronic, and optical properties of undoped and Cu-doped ZnS nanostructured layers have been studied in the zincblende (ZB) phase, by first-principle approach. Density functional theory (DFT) has been employed to calculate the fundamental properties of the layers using full-potential linearized augmented plane-wave (FPLAPW) method. Mechanical analysis revealed that the bulk modulus increases with the increase of Cu content. Cu doping was found to reduce the band gap value of the material. In addition, DOS effective mass of the electrons and heavy holes was evaluated. Adding Cu caused the decrement/increment of transmission/reflectance of nanolayers in the UV-vis region. The substitution by Cu increased the intensity of the peaks, and a slight red shift was observed in the absorption peak. Moreover, the static dielectric constant, and static refractive index increased with Cu content. The optical conductivity also followed a similar trend to that of the dielectric constants. Energy loss function of the modeled compounds was also evaluated. All calculated parameters were compared with the available experimental and other theoretical results.
Aeroelastic Calculations Using CFD for a Typical Business Jet Model
Gibbons, Michael D.
1996-01-01
Two time-accurate Computational Fluid Dynamics (CFD) codes were used to compute several flutter points for a typical business jet model. The model consisted of a rigid fuselage with a flexible semispan wing and was tested in the Transonic Dynamics Tunnel at NASA Langley Research Center where experimental flutter data were obtained from M(sub infinity) = 0.628 to M(sub infinity) = 0.888. The computational results were computed using CFD codes based on the inviscid TSD equation (CAP-TSD) and the Euler/Navier-Stokes equations (CFL3D-AE). Comparisons are made between analytical results and with experiment where appropriate. The results presented here show that the Navier-Stokes method is required near the transonic dip due to the strong viscous effects while the TSD and Euler methods used here provide good results at the lower Mach numbers.
Zehnpfennig, John; Tomes, Matthew; Carmon, Tal
2011-01-01
Stimulated Brillouin scattering recently allowed experimental excitation of surface acoustic resonances in micro-devices, enabling vibration at rates in the range of 50 MHz to 12 GHz. The experimental availability of such mechanical whispering gallery modes in photonic-MEMS raises questions on their structure and spectral distribution. Here we calculate the form and frequency of such vibrational surface whispering gallery modes, revealing diverse types of surface vibrations including longitudinal, transverse, and Rayleigh-type deformations. We parametrically investigate these various modes by changing their orders in the azimuthal, radial, and polar directions to reveal different vibrational structures including mechanical resonances that are localized near the interface with the environment where they can sense changes in the surroundings.
Keast, V J; Barnett, R L; Cortie, M B
2014-07-30
Pure Au is widely used in plasmonic applications even though its use is compromised by significant losses due to damping. There are some elements that are less lossy than Au (e.g. Ag or Al) but they will normally oxidize or corrode under ambient conditions. Here we examine whether alloying Au with a second element would be beneficial for plasmonic applications. In order to evaluate potential alternatives to pure Au, the density of states (DOS), dielectric function and plasmon quality factor have been calculated for alloys and compounds of Au with Al, Cd, Mg, Pd, Pt, Sn, Ti, Zn and Zr. Substitutional alloying of Au with Al, Cd, Mg and Zn was found to slightly improve the plasmonic response. Of the large number of intermetallic compounds studied, only AuAl2, Au3Cd, AuMg, AuCd and AuZn were found to be suitable for plasmonic applications.
Calculation of Electronic and Optical Properties of Doped Titanium Dioxide Nanostructure
Directory of Open Access Journals (Sweden)
Sh. Khaleghi
2012-06-01
Full Text Available By means of first principles calculations we show that both rutile and anatase phases of bulk TiO2 doped by S, Se or Pb can display substantial decreasing in the band gap (up to 50%, while doping by Zr does not sizably affect the band-gap value. Moreover, the absorption edge is shifted (up to 1 eV to the lower energy range in the case of TiO2 doped by S or Pb that opens a way to enhancing of absorption of sun’s radiation. We also discuss how our findings can improve efficiency of photovoltaic cells and photocatalytic cells for hydrogen generation.
Assessing the adequacy of the bare optical potential in near-barrier fusion calculation
Energy Technology Data Exchange (ETDEWEB)
Canto, L.F. [Universidade Federal do Rio de Janeiro, Instituto de Fisica, CP 68528, Rio de Janeiro (Brazil); Gomes, P.R.S.; Lubian, J. [Universidade Federal Fluminense, Instituto de Fisica, Niteroi, R.J. (Brazil); Hussein, M.S. [Universidade de Sao Paulo, Instituto de Estudos Avancados, C. P. 72012, Sao Paulo-SP (Brazil); Universidade de Sao Paulo, Instituto de Fisica, C. P. 66318, Sao Paulo (Brazil); Lotti, P. [INFN, Padova (Italy)
2014-05-15
We critically examine the differences among the different bare nuclear interactions used in near-barrier heavy-ion fusion analysis and coupled-channels calculations, and discuss the possibility of extracting the barrier parameters of the bare potential from above-barrier data. We show that the choice of the bare potential may be critical for the analysis of the fusion cross sections. Although this may seem trivial, several recent papers use different bare potentials and reach different conclusions, especially when weakly bound systems are considered and possible relatively small fusion cross section enhancements or suppressions are found. We show also that the barrier parameters taken from above-barrier data may be very wrong. (orig.)
Mark formation model for optical rewritable recording
Brusche, J.H.
2007-01-01
Optically rewritable discs contain one or more so-called recording stacks. These stacks consist of various grooved layers. At least one of these layers contains a so-called phase-change material. In the recording layer, amorphous regions are formed on a crystalline background by means of high power
Mark formation modeling in optical rewritable recording
Brusche, J.H.; Segal, A.; Vuik, C.; Urbach, H.P.
2006-01-01
In optical rewritable recording media, such as the Blu-ray Disc, amorphous marks are formed on a crystalline background of a phase-change layer, by means of short, high power laser pulses. In order to improve this data storage concept, it is of great importance to understand the mark formation
Mark formation modeling in optical rewritable recording
Brusche, J.H.; Segal, A.; Vuik, C.; Urbach, H.P.
2006-01-01
In optical rewritable recording media, such as the Blu-ray Disc, amorphous marks are formed on a crystalline background of a phase-change layer, by means of short, high power laser pulses. In order to improve this data storage concept, it is of great importance to understand the mark formation proce
Lavrentyev, A. A.; Gabrelian, B. V.; Vu, V. T.; Ananchenko, L. N.; Isaenko, L. I.; Yelisseyev, A. P.; Khyzhun, O. Y.
2017-04-01
We report on measurements of X-ray photoelectron (XP) spectra for pristine and Ar+ ion-irradiated surfaces of LiGaSe2 single crystal grown by Bridgman-Stockbarger method. Electronic structure of the LiGaSe2 compound is studied from a theoretical and experimental viewpoint. In particular, total and partial densities of states of LiGaSe2 are investigated by density functional theory (DFT) calculations employing the augmented plane wave + local orbitals (APW + lo) method and they are verified by data of X-ray spectroscopy measurements. The DFT calculations indicate that the main contributors to the valence band of LiGaSe2 are the Se 4p states, which contribute mainly at the top and in the upper portion of the valence band, with also essential contributions of these states in the lower portion of the band. Other substantial contributions to the valence band of LiGaSe2 emerge from the Ga 4s and Ga 4p states contributing mainly at the lower ant upper portions of the valence band, respectively. With respect to the conduction band, the calculations indicate that its bottom is composed mainly from contributions of the unoccupied Ga s and Se p states. The present calculations are confirmed experimentally when comparing the XP valence-band spectrum of the LiGaS2 single crystal on a common energy scale with the X-ray emission bands representing the energy distribution of the Ga 4p and Se 4p states. Measurements of the fundamental absorption edges at room temperature reveal that bandgap value, Eg, of LiGaSe2 is equal to 3.47 eV and the Eg value increases up to 3.66 eV when decreasing temperature to 80 K. The main optical characteristics of the LiGaSe2 compound are clarified by the DFT calculations.
DISSYMMETRY MODEL OF MOLECULAR POLARIZABILITY AND OPTICAL ACTIVITY
Institute of Scientific and Technical Information of China (English)
周志华; 汤杰
1991-01-01
Dissymmetry model of molecular polarizability divided into some layers within a sphere,some rules and sequence according to the magnitude of polarizability replaced by bond refraction for many groups have been suggested.The relationship between the dissymmetry of molecular polarizability arrounding the dissymmetric carbon atom and the direction of optical activity has been discussed .The accuracy is above 95 persent to use our model and rules to determine over 6000 compounds of optical activity.
Soliton models in resonant and nonresonant optical ﬁbers
Indian Academy of Sciences (India)
K Porsezian
2001-11-01
In this review, considering the important linear and nonlinear optical effects like group velocity dispersion, higher order dispersion, Kerr nonlinearity, self-steepening, stimulated Raman scattering, birefringence, self-induced transparency and various inhomogeneous effects in ﬁbers, the completely integrable concept and bright, dark and self-induced transparency soliton models in nonlinear ﬁber optics are discussed. Considering the above important optical effects, the different completely integrable soliton models in the form of nonlinear Schrödinger (NLS), NLS-MaxwellBloch (MB) type equations reported in the literature are discussed. Finally, solitons in stimulated Raman scattering (SRS) system is brieﬂy discussed.
Institute of Scientific and Technical Information of China (English)
陈建彬; 吕小强
2011-01-01
Aiming at the fact that the energy and mass exchange phenomena exist between barrel and gas-operated device of the automatic weapon, for describing its interior ballistics and dynamic characteristics of the gas-operated device accurately, a new variable-mass thermodynamics model is built. It is used to calculate the automatic mechanism velocity of a certain automatic weapon, the calculation results coincide with the experimental results better, and thus the model is validated. The influences of structure parameters on gas-operated device＇ s dynamic characteristics are discussed. It shows that the model is valuable for design and accurate performance prediction of gas-operated automatic weapon.
Nuclear model calculations of (n,p) and (n,n'p) reactions on molybdenum isotopes
Energy Technology Data Exchange (ETDEWEB)
Ivascu, M.; Avrigeanu, M.; Avrigeanu, V.
1983-06-01
Cross sections for the (n,p) and (n,n'p) reactions on stable molybdenum isotopes have been calculated in the energy range from threshold up to 20 MeV. The calculations have involved the optical model (SCAT2 code), the statistical model (Kauser-Feshbach STAPRE code) and the preequilibrium decay exciton and hybrid models (incorporated in STAPRE). The input model parameters have been determined or checked analyzing against the available experimental data the calculated neutron strength functions, potential scattering radius, total, differential shape elastic and inelastic scattering cross sections (SPRT method), the excitation function of the reaction /sup 93/Nb(p,n)/sup 93/Mo, neutron resonance data and discrete levels at low excitation energies, neutron radiative capture cross sections on /sup 93/Nb and /sup 98,100/Mo target nuclei, the excitation function of the reaction /sup 92/Mo(n,2n)/sup 91/Mo cross section and isomer ratio, and the proton - emission spectrum for 15 MeV neutron incident energy on /sup 92/Mo target. The calculation of nuclear level density for excitation energies higher than approx.23 MeV are more reliable done by means of the liquid drop model predictions for the back - shifted Fermi gas model parameters. That enables also to use in a unified way the average level density parameter anti a = A/8 MeV/sup -1/ in both statistical and exciton models. The calculated (n,p) and (n,n'p) reaction cross sections are compared with the available experimental data and their sensitivity to the input parameter variations are discussed. 132 refs., 25 figs., 11 tabs.
First-principles calculations of optical properties of GeC, SnC and GeSn under hydrostatic pressure
Energy Technology Data Exchange (ETDEWEB)
Sahnoun, M. [Applied Materials Laboratory (AML), Electronics Department, University of Sidi-Bel-Abbes, 22000 (Algeria); Khenata, R. [Applied Materials Laboratory (AML), Electronics Department, University of Sidi-Bel-Abbes, 22000 (Algeria)]. E-mail: khenata_rabah@yahoo.fr; Baltache, H. [Applied Materials Laboratory (AML), Electronics Department, University of Sidi-Bel-Abbes, 22000 (Algeria); Rerat, M. [Laboratoire de Chimie Theorique et Physico-Chimie Moleculaire, UMR 5624, Universite de Pau, 64000 Pau (France)]. E-mail: michel.rerat@univ-pau.fr; Driz, M. [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 (Algeria); Bouhafs, B. [Computational Materials Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, 22000 (Algeria); Abbar, B. [Computational Materials Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, 22000 (Algeria)
2005-01-31
We present first-principles of the full-potential linearized augmented plane wave calculations of the effect of hydrostatic pressure on the optical properties of zinc-blende GeC, SnC and GeSn compounds. The refractive index and its variation with hydrostatic pressure are well described. An accurate calculation of linear optical functions (refraction index and its pressure derivative, and both imaginary and real parts of the dielectric function) is performed in the photon energy range up to 15 eV. The predicted optical constants agree well with the available experimental and theoretical ones.
Nuclear model calculations and their role in space radiation research
Townsend, L. W.; Cucinotta, F. A.; Heilbronn, L. H.
2002-01-01
Proper assessments of spacecraft shielding requirements and concomitant estimates of risk to spacecraft crews from energetic space radiation requires accurate, quantitative methods of characterizing the compositional changes in these radiation fields as they pass through thick absorbers. These quantitative methods are also needed for characterizing accelerator beams used in space radiobiology studies. Because of the impracticality/impossibility of measuring these altered radiation fields inside critical internal body organs of biological test specimens and humans, computational methods rather than direct measurements must be used. Since composition changes in the fields arise from nuclear interaction processes (elastic, inelastic and breakup), knowledge of the appropriate cross sections and spectra must be available. Experiments alone cannot provide the necessary cross section and secondary particle (neutron and charged particle) spectral data because of the large number of nuclear species and wide range of energies involved in space radiation research. Hence, nuclear models are needed. In this paper current methods of predicting total and absorption cross sections and secondary particle (neutrons and ions) yields and spectra for space radiation protection analyses are reviewed. Model shortcomings are discussed and future needs presented. c2002 COSPAR. Published by Elsevier Science Ltd. All right reserved.
Ackerman, Thomas P.; Kinne, Stefan A.; Heymsfield, Andrew J.; Valero, Francisco P. J.
1990-01-01
Several aircraft were employed during the FIRE Cirrus IFO in order to make nearly simultaneous observations of cloud properties and fluxes. A segment of the flight data collected on 28 October 1988 during which the NASA Ames ER-2 overflew the NCAR King Air was analyzed. The ER-2 flew at high altitude making observations of visible and infrared radiances and infrared flux and cloud height and thickness. During this segment, the King Air flew just above the cloud base making observations of ice crystal size and shape, local meteorological variables, and infrared fluxes. While the two aircraft did not collect data exactly coincident in space and time, they did make observations within a few minutes of each other. For this case study, the infrared radiation balance of the cirrus layer is of primary concern. Observations of the upwelling 10 micron radiance, made from the ER-2, can be used to deduce the 10 micron optical depth of the layer. The upwelling broadband infrared flux is also measured from the ER-2. At the same time, the upwelling and downwelling infrared flux at the cloud base is obtained from the King Air measurements. Information on cloud microphysics is also available from the King Air. Using this data in conjunction with atmospheric temperature and humidity profiles from local radiosondes, the necessary inputs for an infrared radiative transfer model can be developed. Infrared radiative transfer calculations are performed with a multispectral two-stream model. The model fluxes at the cloud base and at 19 km are then compared with the aircraft observations to determine whether the model is performing well. Cloud layer heating rates can then be computed from the radiation exchange.
Malm, William C.; Day, Derek E.; Carrico, Christian; Kreidenweis, Sonia M.; Collett, Jeffrey L.; McMeeking, Gavin; Lee, Taehyoung; Carrillo, Jacqueline; Schichtel, Bret
2005-07-01
Physical and optical properties of inorganic aerosols have been extensively studied, but less is known about carbonaceous aerosols, especially as they relate to the non-urban settings such as our nation's national parks and wilderness areas. Therefore an aerosol characterization study was conceived and implemented at one national park that is highly impacted by carbonaceous aerosols, Yosemite. The primary objective of the study was to characterize the physical, chemical, and optical properties of a carbon-dominated aerosol, including the ratio of total organic matter weight to organic carbon, organic mass scattering efficiencies, and the hygroscopic characteristics of a carbon-laden ambient aerosol, while a secondary objective was to evaluate a variety of semi-continuous monitoring systems. Inorganic ions were characterized using 24-hour samples that were collected using the URG and Interagency Monitoring of Protected Visual Environments (IMPROVE) monitoring systems, the micro-orifice uniform deposit impactor (MOUDI) cascade impactor, as well as the semi-continuous particle-into-liquid sampler (PILS) technology. Likewise, carbonaceous material was collected over 24-hour periods using IMPROVE technology along with the thermal optical reflectance (TOR) analysis, while semi-continuous total carbon concentrations were measured using the Rupprecht and Patashnick (R&P) instrument. Dry aerosol number size distributions were measured using a differential mobility analyzer (DMA) and optical particle counter, scattering coefficients at near-ambient conditions were measured with nephelometers fitted with PM10 and PM2.5 inlets, and "dry" PM2.5 scattering was measured after passing ambient air through Perma Pure Nafion® dryers. In general, the 24-hour "bulk" measurements of various aerosol species compared more favorably with each other than with the semi-continuous data. Semi-continuous sulfate measurements correlated well with the 24-hour measurements, but were biased low by
Hamadou, A.; Thobel, J.-L.; Lamari, S.
2016-10-01
A four level rate equations model for a terahertz optically pumped electrically driven quantum cascade laser is here introduced and used to model the system both analytically and numerically. In the steady state, both in the presence and absence of the terahertz optical field, we solve the resulting nonlinear system of equations and obtain closed form expressions for the levels occupation, population inversion as well as the mid-infrared pump threshold intensity in terms of the device parameters. We also derive, for the first time for this system, an analytical formula for the optical external efficiency and analyze the simultaneous effects of the cavity length and pump intensity on it. At moderate to high pump intensities, we find that the optical external efficiency scales roughly as the reciprocal of the cavity length.
A two-habit model for the microphysical and optical properties of ice clouds
Directory of Open Access Journals (Sweden)
C. Liu
2014-07-01
Full Text Available To provide a better representation of natural ice clouds, a novel ice cloud model containing two particle habits is developed. The microphysical and optical properties of the two-habit model (THM are compared with both laboratory and in situ measurements, and its performance in downstream satellite remote sensing applications is tested. The THM assumes an ice cloud to be an ensemble of hexagonal columns and twenty-element aggregates, and to have specific habit fractions at each particle size. The ice water contents and median mass diameters calculated based on the THM closely agree with in situ measurements made during 11 field campaigns. In this study, the scattering, absorption, and polarization properties of ice crystals are calculated with a combination of the invariant imbedding T-matrix, pseudo-spectral time domain, and improved geometric-optics methods over an entire range of particle sizes. The phase functions, calculated based on the THM, show excellent agreement with counterparts from laboratory and in situ measurements and from satellite retrievals. For downstream applications in the retrieval of cloud microphysical and optical properties from MODIS observations, the THM presents excellent spectral consistency; specifically, the retrieved cloud optical thicknesses based on the visible/near infrared bands and the thermal infrared bands agree quite well. Furthermore, a comparison between the polarized reflectivities observed by the PARASOL satellite and from theoretical simulations illustrates that the THM can be used to represent ice cloud polarization properties.
EPR, optical and superposition model study of Mn2+ doped L+ glutamic acid
Kripal, Ram; Singh, Manju
2015-12-01
Electron paramagnetic resonance (EPR) study of Mn2+ doped L+ glutamic acid single crystal is done at room temperature. Four interstitial sites are observed and the spin Hamiltonian parameters are calculated with the help of large number of resonant lines for various angular positions of external magnetic field. The optical absorption study is also done at room temperature. The energy values for different orbital levels are calculated, and observed bands are assigned as transitions from 6A1g(s) ground state to various excited states. With the help of these assigned bands, Racah inter-electronic repulsion parameters B = 869 cm-1, C = 2080 cm-1 and cubic crystal field splitting parameter Dq = 730 cm-1 are calculated. Zero field splitting (ZFS) parameters D and E are calculated by the perturbation formulae and crystal field parameters obtained using superposition model. The calculated values of ZFS parameters are in good agreement with the experimental values obtained by EPR.
Study of Optical Models Regarding the Human Eye
Directory of Open Access Journals (Sweden)
Maryam Abolmasoomi
2011-03-01
Full Text Available Introduction: Until now, many models have been presented for optical study of the human eye. In recent years, surgery on the anterior section of the eye (such as cataract and photo-refractive surgery has increased, so a study on the optics of the eye and evaluation of vision quality has become more important. Material and Methods: In this article, some of these models are considered. They include models with spherical and conic-section surfaces (for cornea and lens, simple models and new models with complex surfaces. Results: Evaluation of the optical models of the eye provides the possibility of enhancing the representation of human vision and also increasing the accuracy of surgery on the anterior section of the eye to enable higher quality vision.
Performance of DFT Methods in the Calculation of Optical Spectra of TCF-Chromophores.
Andzelm, Jan; Rinderspacher, Berend C; Rawlett, Adam; Dougherty, Joseph; Baer, Roi; Govind, Niranjan
2009-10-13
We present electronic structure calculations of the ultraviolet/visible (UV-vis) spectra of highly active push-pull chromophores containing the tricyanofuran (TCF) acceptor group. In particular, we have applied the recently developed long-range corrected Baer-Neuhauser-Livshits (BNL) exchange-correlation functional. The performance of this functional compares favorably with other density functional theory (DFT) approaches, including the CAM-B3LYP functional. The accuracy of UV-vis results for these molecules is best at low values of attenuation parameters (γ) for both BNL and CAM-B3LYP functionals. The optimal value of γ is different for the charge-transfer (CT) and π-π* excitations. The BNL and PBE0 exchange correlation functionals capture the CT states particularly well, while the π-π* excitations are less accurate and system dependent. Chromophore conformations, which considerably affect the molecular hyperpolarizability, do not significantly influence the UV-vis spectra on average. As expected, the color of chromophores is a sensitive function of modifications to its conjugated framework and is not significantly affected by increasing aliphatic chain length linking a chromophore to a polymer. For selected push-pull aryl-chromophores, we find a significant dependence of absorption spectra on the strength of diphenylaminophenyl donors.
Theoretical model for a Faraday anomalous dispersion optical filter
Yin, B.; Shay, T. M.
1991-01-01
A model for the Faraday anomalous dispersion optical filter is presented. The model predicts a bandwidth of 0.6 GHz and a transmission peak of 0.98 for a filter operating on the Cs (D2) line. The model includes hyperfine effects and is valid for arbitrary magnetic fields.
Modeling plasmonic scattering combined with thin-film optics.
Schmid, M; Klenk, R; Lux-Steiner, M Ch; Topic, M; Krc, J
2011-01-14
Plasmonic scattering from metal nanostructures presents a promising concept for improving the conversion efficiency of solar cells. The determination of optimal nanostructures and their position within the solar cell is crucial to boost the efficiency. Therefore we established a one-dimensional optical model combining plasmonic scattering and thin-film optics to simulate optical properties of thin-film solar cells including metal nanoparticles. Scattering models based on dipole oscillations and Mie theory are presented and their integration in thin-film semi-coherent optical descriptions is explained. A plasmonic layer is introduced in the thin-film structure to simulate scattering properties as well as parasitic absorption in the metal nanoparticles. A proof of modeling concept is given for the case of metal-island grown silver nanoparticles on glass and ZnO:Al/glass substrates. Using simulations a promising application of the nanoparticle integration is shown for the case of CuGaSe(2) solar cells.
User Guide for GoldSim Model to Calculate PA/CA Doses and Limits
Energy Technology Data Exchange (ETDEWEB)
Smith, F. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)
2016-10-31
A model to calculate doses for solid waste disposal at the Savannah River Site (SRS) and corresponding disposal limits has been developed using the GoldSim commercial software. The model implements the dose calculations documented in SRNL-STI-2015-00056, Rev. 0 “Dose Calculation Methodology and Data for Solid Waste Performance Assessment (PA) and Composite Analysis (CA) at the Savannah River Site”.
Raj, A. Dennis; Jeeva, M.; Shankar, M.; Purusothaman, R.; Prabhu, G. Venkatesa; Potheher, I. Vetha
2016-11-01
2-naphthol derived Mannich base 1-((4-methylpiperazin-1-yl) (phenyl) methyl) naphthalen-2-ol (MPN) - a nonlinear optical single crystal was synthesized and successfully grown by slow evaporation technique at room temperature. The molecular structure was confirmed by single crystal XRD, FT-IR, 1H NMR and 13C NMR spectral studies. The single crystal X-ray diffraction analysis reveals that the crystal belongs to orthorhombic crystal system with non-centrosymmetric space group Pna21. The chemical shift of 5.34 ppm (singlet methine CH proton) in 1H NMR and signal for the CH carbon around δ70.169 ppm in 13C NMR confirms the formation of the title compound. The crystal growth pattern and dislocations of crystal are analyzed using chemical etching technique. UV cut off wavelength of the material was found to be 212 nm. The second harmonic generation (SHG) of MPN was determined from Kurtz Perry powder technique and the efficiency is almost equal to that of standard KDP crystal. The laser damage threshold was measured by passing Nd: YAG laser beam through the sample and it was found to be 1.1974 GW/cm2. The material was thermally stable up to 142 °C. The relationship between the molecular structure and the optical properties was also studied from quantum chemical calculations using Density Functional Theory (DFT) and reported for the first time.
Computer Modeling for Optical Waveguide Sensors.
1987-12-15
COSATI CODES 18 SUBJECT TERMS (Continue on reverse it necessary and cleritify by DIock numnerl FIEL GRUP SB-GOUP Optical waveguide sensors Computer...reflection. The resultant probe beam transmission may be plotted as a function of changes in the refractive index of the surrounding fluid medium. BASIC...all angles of incidence about the critical angle ecr. It should be noted that N in equation (3) is a function of e, since = sin - l sin 8 , see
Optical Turbulence Characterization by WRF model above Ali, Tibet
Wang, Hongshuai; Yao, Yongqiang; Liu, Liyong; Qian, Xuan; Yin, Jia
2015-04-01
Atmospheric optical turbulence modeling and forecast for astronomy is a relatively recent discipline, but has played important roles in site survey, optimization of large telescope observing tables, and in the applications of adaptive optics technique. The numerical approach, by using of meteorological parameters and parameterization of optical turbulence, can provide all the optical turbulence parameters related, such as C2n profile, coherent length, wavefront coherent time, seeing, isoplanatic angle, and so on. This is particularly interesting for searching new sites without the long and expensive site testing campaigns with instruments. Earlier site survey results by the site survey team of National Astronomical Observatories of China imply that the south-west Tibet, Ali, is one of the world best IR and sub-mm site. For searching the best site in Ali area, numerical approach by Weather and Research Forecasting (WRF) model had been used to evaluate the climatology of the optical turbulence. The WRF model is configured over a domain 200km×200km with 1km horizontal resolution and 65 vertical levels from ground to the model top(10millibars) in 2010. The initial and boundary conditions for the model are provided by the 1° × 1° Global Final Analysis data from NCEP. The distribution and seasonal variation of optical turbulence parameters over this area are presented.
An electrical model of VCSEL as optical transmitter for optical printed circuit board
Kim, Do-Kyoon; Yoon, Young-Seol; Choi, Jin-Ho; Kim, Kyung-Min; Choi, Young-Wan; Lee, Seok
2005-03-01
Optical interconnection is recent issue for high-speed data transmission. The limitation of high-speed electrical data transmission is caused by impedance mismatching, electric field coupling, microwave loss, and different length of the electrical signal lines. To overcome these limitations, the electrical signal in the current electrical system has to be changed by the optical signal. The most suitable optical source in the OPCB (Optical Printed Circuit Board) is VCSEL (Vertical Cavity Surface Emitting Lasers) that is low-priced and has the characteristic of vertical surface emitting. In this paper, we propose an electrical model of the VCSEL as E/O converting devices for the OPCB. The equivalent circuit of the VCSEL based on the rate equations includes carrier dynamics and material properties. The rate equation parameters are obtained by full analysis based on rate equation and experiment results. The electrical model of the VCSEL has the series resistance determined by I-V characteristic curve, and the parallel capacitance by the parasitic response of the VCSEL chip. The bandwidth of the optical interconnection is analyzed considering those parameters. We design and fabricate the optical transmitter for OPCB considering proposed electrical model of VCSEL.
Modeling of Nonlinear Signal Distortion in Fiber-Optical Networks
Johannisson, Pontus
2013-01-01
A low-complexity model for signal quality prediction in a nonlinear fiber-optical network is developed. The model, which builds on the Gaussian noise model, takes into account the signal degradation caused by a combination of chromatic dispersion, nonlinear signal distortion, and amplifier noise. The center frequencies, bandwidths, and transmit powers can be chosen independently for each channel, which makes the model suitable for analysis and optimization of resource allocation, routing, and scheduling in large-scale optical networks applying flexible-grid wavelength-division multiplexing.
Three-Body Model Calculation of Spin Distribution in Two-Nucleon Transfer Reaction
Ogata, Kazuyuki; Chiba, Satoshi
2011-01-01
The differential cross sections of two-nucleon transfer reactions 238U(18O,16O)240U around 10 MeV per nucleon are calculated by one-step Born-approximation with a 16O+2n+238U three-body model. The three-body wave function in the initial channel is obtained with the continuum-discretized coupled-channels method, and that in the final channel is evaluated with adiabatic approximation. The resulting cross sections have a peak around the grazing angle, and the spin distribution, i.e., the cross section at the peak as a function of the transferred spin, is investigated. The shape of the spin distribution is found not sensitive to the incident energies, optical potentials, and treatment of the breakup channels both in the initial and final states, while it depends on the excitation energy of the residual nucleus 240U. The peak of the spin distribution moves to the large-spin direction as the excitation energy increases. To fulfill the condition that the peak position should not exceeds 10 hbar, which is necessary f...
Energy Technology Data Exchange (ETDEWEB)
He, L., E-mail: linhe63@yahoo.com.cn [College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610068 (China); Tang, M.J. [College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610068 (China); Zeng, M.F. [Department of Fundamental Education, Chengdu Vocational and Technical College, Chengdu 610041 (China); Zhou, X.M.; Zhu, W.J. [National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, CAEP, Mianyang 621900 (China); Liu, F.S. [Institute of High-pressure Physics, Southwest Jiaotong University, Chengdu 610031 (China)
2013-02-01
The optical-absorption and refractive-index properties of MgO crystal without and with doubly charged Mg and O vacancies (V{sub Mg}{sup -2} and V{sub O}{sup +2}) up to 100 GPa were calculated using the first-principles method. The obtained data were mainly used to explore origins of the observed optical-transparency loss and behaviors of the refractive-index change for MgO under relatively strong shock compression. Results show that the V{sub O}{sup +2}-induced heterogeneous absorption within {approx}300-700 nm should be a source causing the transparency loss. It is found that the refractive index of perfect MgO at 532 nm increases with shock pressure. The V{sub O}{sup +2} leads to a rise in refractive index, and the increment increases with shock pressure. If the vacancy concentration increases with shock pressure, effects of the V{sub O}{sup +2} on refractive index are enhanced further.
Photonic encryption : modeling and functional analysis of all optical logic.
Energy Technology Data Exchange (ETDEWEB)
Tang, Jason D.; Schroeppel, Richard Crabtree; Robertson, Perry J.
2004-10-01
With the build-out of large transport networks utilizing optical technologies, more and more capacity is being made available. Innovations in Dense Wave Division Multiplexing (DWDM) and the elimination of optical-electrical-optical conversions have brought on advances in communication speeds as we move into 10 Gigabit Ethernet and above. Of course, there is a need to encrypt data on these optical links as the data traverses public and private network backbones. Unfortunately, as the communications infrastructure becomes increasingly optical, advances in encryption (done electronically) have failed to keep up. This project examines the use of optical logic for implementing encryption in the photonic domain to achieve the requisite encryption rates. This paper documents the innovations and advances of work first detailed in 'Photonic Encryption using All Optical Logic,' [1]. A discussion of underlying concepts can be found in SAND2003-4474. In order to realize photonic encryption designs, technology developed for electrical logic circuits must be translated to the photonic regime. This paper examines S-SEED devices and how discrete logic elements can be interconnected and cascaded to form an optical circuit. Because there is no known software that can model these devices at a circuit level, the functionality of S-SEED devices in an optical circuit was modeled in PSpice. PSpice allows modeling of the macro characteristics of the devices in context of a logic element as opposed to device level computational modeling. By representing light intensity as voltage, 'black box' models are generated that accurately represent the intensity response and logic levels in both technologies. By modeling the behavior at the systems level, one can incorporate systems design tools and a simulation environment to aid in the overall functional design. Each black box model takes certain parameters (reflectance, intensity, input response), and models the optical ripple
Energy Technology Data Exchange (ETDEWEB)
Zhou, S. T.; Huang, Y.; Qiu, W. Y.; Li, Y. L.; He, S. M.; Zhang, B., E-mail: bozhang@mail.sitp.ac.cn, E-mail: xschen@mail.sitp.ac.cn, E-mail: luwei@mail.sitp.ac.cn; Chen, X. S., E-mail: bozhang@mail.sitp.ac.cn, E-mail: xschen@mail.sitp.ac.cn, E-mail: luwei@mail.sitp.ac.cn; Lu, W., E-mail: bozhang@mail.sitp.ac.cn, E-mail: xschen@mail.sitp.ac.cn, E-mail: luwei@mail.sitp.ac.cn [National Lab for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 500 Yu Tian Road, Shanghai 200083 (China); Zhang, J. J.; Tao, X. T. [State Key Laboratory of Crystal Materials, Shangdong University, 27 South Shanda Road, Jinan, Shangdong 250100 (China)
2013-12-21
The infrared dielectric property of monoclinic BaTeMo{sub 2}O{sub 9} single crystals is studied by polarized IR reflectance spectra from 20 to 1800 cm{sup −1}. Based on the modified Lorentz model, the frequencies, strengths, and dampings of TO modes as well as the orientations of the dipole momenta are determined, agreeing well with Raman spectra and results from First-principles calculation. The observed modes are visually assigned to the specific atoms' motions in the primitive cell based on the theory calculations. A large shift of the internal modes of the anion groups relative to free anion co-ordination polyhedra is observed, which can be used to indicate the distortions of co-ordination polyhedra related to the nonlinear optical properties. Further, the experimental results of the strengths of the oscillators support the elimination and splitting of degenerate modes in free regular polyhedrons. These results offer a way to evaluate the nonlinear optical properties by use of traditional IR reflectivity spectra.
Zhou, S. T.; Huang, Y.; Qiu, W. Y.; Li, Y. L.; He, S. M.; Zhang, J. J.; Zhang, B.; Chen, X. S.; Tao, X. T.; Lu, W.
2013-12-01
The infrared dielectric property of monoclinic BaTeMo2O9 single crystals is studied by polarized IR reflectance spectra from 20 to 1800 cm-1. Based on the modified Lorentz model, the frequencies, strengths, and dampings of TO modes as well as the orientations of the dipole momenta are determined, agreeing well with Raman spectra and results from First-principles calculation. The observed modes are visually assigned to the specific atoms' motions in the primitive cell based on the theory calculations. A large shift of the internal modes of the anion groups relative to free anion co-ordination polyhedra is observed, which can be used to indicate the distortions of co-ordination polyhedra related to the nonlinear optical properties. Further, the experimental results of the strengths of the oscillators support the elimination and splitting of degenerate modes in free regular polyhedrons. These results offer a way to evaluate the nonlinear optical properties by use of traditional IR reflectivity spectra.
Mathematic models for a ray tracing method and its applications in wireless optical communications.
Zhang, Minglun; Zhang, Yangan; Yuan, Xueguang; Zhang, Jinnan
2010-08-16
This paper presents a new ray tracing method, which contains a whole set of mathematic models, and its validity is verified by simulations. In addition, both theoretical analysis and simulation results show that the computational complexity of the method is much lower than that of previous ones. Therefore, the method can be used to rapidly calculate the impulse response of wireless optical channels for complicated systems.
Comparison of Hugoniots calculated for aluminum in the framework of three quantum-statistical models
Kadatskiy, Maxim A
2015-01-01
The results of calculations of thermodynamic properties of aluminum under shock compression in the framework of the Thomas--Fermi model, the Thomas--Fermi model with quantum and exchange corrections and the Hartree--Fock--Slater model are presented. The influences of the thermal motion and the interaction of ions are taken into account in the framework of three models: the ideal gas, the one-component plasma and the charged hard spheres. Calculations are performed in the pressure range from 1 to $10^7$ GPa. Calculated Hugoniots are compared with available experimental data.
Comparison of Hugoniots calculated for aluminum in the framework of three quantum-statistical models
Kadatskiy, M. A.; Khishchenko, K. V.
2015-11-01
The results of calculations of thermodynamic properties of aluminum under shock compression in the framework of the Thomas-Fermi model, the Thomas-Fermi model with quantum and exchange corrections and the Hartree-Fock-Slater model are presented. The influences of the thermal motion and the interaction of ions are taken into account in the framework of three models: the ideal gas, the one-component plasma and the charged hard spheres. Calculations are performed in the pressure range from 1 to 107 GPa. Calculated Hugoniots are compared with available experimental data.
Modelling of new generation plasma optical devices
Directory of Open Access Journals (Sweden)
Litovko Irina V.
2016-06-01
Full Text Available The paper presents new generation plasma optical devices based on the electrostatic plasma lens configuration that opens a novel attractive possibility for effective high-tech practical applications. Original approaches to use of plasma accelerators with closed electron drift and open walls for the creation of a cost-effective low-maintenance plasma lens with positive space charge and possible application for low-cost, low-energy rocket engine are described. The preliminary experimental, theoretical and simulation results are presented. It is noted that the presented plasma devices are attractive for many different applications in the state-of-the-art vacuum-plasma processing.
You, Jie; Lavdas, Spyros; Panoiu, Nicolae C.
2016-05-01
We present an effective approach to evaluate the performance of multi-channel silicon (Si) photonic systems. The system is composed of strip Si photonic waveguides (Si-PhWs) with uniform cross-section or photonic-crystal (PhC) Si waveguides (Si-PhCWs), combined with a set of direct-detection receivers. Moreover, the optical field in each channel is the superposition of a continuous-wave nonreturn-to-zero ON-OFF keying modulated signal and a white Gaussian noise. In order to characterize the optical signal propagation in the waveguides, an accurate mathematical model describing all relevant linear and nonlinear optical effects and its linearized version is employed. In addition, two semi-analytical methods, time- and frequency-domain Karhunen-Loève series expansion, are used to assess the system bit-error-rate (BER). Our analysis reveals that Si-PhCWs provide similar performance as Si-PhWs, but for 100× shorter length. Importantly, much worse BER is achieved in Si-PhCWs when one operates in slow-light regime, due to the enhanced linear and nonlinear effects.
Modeling Coastal Ocean Optical Properties for Coupled Circulation and Ecosystem Models
2016-06-07
Modeling Coastal Ocean Optical Properties for Coupled Circulation and Ecosystem Models Curtis D. Mobley Sequoia Scientific , Inc. 2700 Richards...N00014D01610002 http://www.onr.navy.mil/sci_tech/32/322/ocean_optics_biology.asp LONG-TERM GOAL The overall goal of this work , now completed, was to...wrong by orders of magnitude in Case 2 or optically shallow waters. The objective of this work was develop a radiative transfer model that can be
Ray-tracing optical modeling of negative dysphotopsia
Hong, Xin; Liu, Yueai; Karakelle, Mutlu; Masket, Samuel; Fram, Nicole R.
2011-12-01
Negative dysphotopsia is a relatively common photic phenomenon that may occur after implantation of an intraocular lens. The etiology of negative dysphotopsia is not fully understood. In this investigation, optical modeling was developed using nonsequential-component Zemax ray-tracing technology to simulate photic phenomena experienced by the human eye. The simulation investigated the effects of pupil size, capsulorrhexis size, and bag diffusiveness. Results demonstrated the optical basis of negative dysphotopsia. We found that photic structures were mainly influenced by critical factors such as the capsulorrhexis size and the optical diffusiveness of the capsular bag. The simulations suggested the hypothesis that the anterior capsulorrhexis interacting with intraocular lens could induce negative dysphotopsia.
Optical characterisation of nanostructures using a discretised forward model
DEFF Research Database (Denmark)
Karamehmedovic, Mirza; Sørensen, Mads Peter; Hansen, Poul-Erik
2012-01-01
Optical diffraction microscopy (ODM) is a non-destructive and relatively inexpensive means of characterisation of nanostructures. It is an essential tool in the design, production and quality control of functional nanomaterials. In ODM, the target is reconstructed from the measured optical power...... problem. Finally, the size of the measured nanostructure is typically comparable to the wavelength of the illuminating light, so the scattering needs to be described using the full Maxwellian electromagnetic model, rather than (numerically inexpensive) asymptotic formulations. We here describe...
Eikonal solutions to optical model coupled-channel equations
Cucinotta, Francis A.; Khandelwal, Govind S.; Maung, Khin M.; Townsend, Lawrence W.; Wilson, John W.
1988-01-01
Methods of solution are presented for the Eikonal form of the nucleus-nucleus coupled-channel scattering amplitudes. Analytic solutions are obtained for the second-order optical potential for elastic scattering. A numerical comparison is made between the first and second order optical model solutions for elastic and inelastic scattering of H-1 and He-4 on C-12. The effects of bound-state excitations on total and reaction cross sections are also estimated.
Energy Technology Data Exchange (ETDEWEB)
Javdani, Zohre; Badehian, Hojat Allah; Salehi, Hamdollah; Amiri, Peiman
2014-07-11
In this research, the magnetic and optical properties of SrFe{sub 2}O{sub 4} ceramic were studied. The calculations were performed by Full Potential Linearized Augmented Plane Wave method in Density Functional Theory framework with generalized gradient (GGA), GGA+U and modified Becke–Johnson approximations for the exchange and correlation functionals. The results show that SrFe{sub 2}O{sub 4} is a ferrimagnetic ceramics with six different spin configurations. The Hubbard parameter was calculated (U{sub eff}=4.5 eV) by an ab initio method. The optical properties such as dielectric function, refraction index, electron energy-loss function, reflectivity, absorption coefficient and optical conductivity were investigated at zero up to 20 GPa pressure in x, y and z directions. The pressure coefficients of optical band, static dielectric constant, plasmon peak, static refraction index and the maximum of absorption were determined. Moreover, the pressure dependence of the static dielectric constant, plasmon peak, static refraction index, the maximum of absorption and the optical gap were investigated. - Highlights: • The magnetic properties in NM, FM, AFM and ferrimagnetic states under pressure. • Ab initio approach was applied to calculate Hubbard parameter (U). The optical properties of SrFe{sub 2}O{sub 4} were calculated under pressure.
First-principles calculations of electronic and optical properties of F, C-codoped cubic HfO{sub 2}
Energy Technology Data Exchange (ETDEWEB)
Zhang, Yu-Fen, E-mail: chm_zhangyf1@ujn.edu.cn [School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022 (China); Ren, Hao [School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022 (China); Hou, Zhi-Tao [Cooperation Development Department, Shandong University, Jinan 250100, PR China (China)
2015-02-01
First-principles calculations based on DFT+U were performed on electronic and optical properties of F, C-codoped cubic HfO{sub 2}. The calculations show that strong 2p–2p/5d admixtures result in half-metallic ferromagnetism behaviors of F, C-codoped cubic HfO{sub 2}. Both the direct 2p–2p interaction and the indirect 2p–5d/2p–2p coupling interactions can be expected to contribute to the long-range magnetic coupling. Meanwhile, F and C codoping induces obvious increase of refractive index and new steep absorption peaks at lower energy region ∼2.8 eV, which can be used for photoabsorption applications. - Highlights: • Strong 2p–2p/5d admixtures result in a half-metallic ferromagnetism behavior. • Both 2p–2p and 2p–5d/2p–2p interactions contribute to long-range magnetic coupling. • F and C codoping induces obvious increase of refractive index. • F and C codoping induces new steep absorption peaks at lower energy region.
Energy Technology Data Exchange (ETDEWEB)
Alipour, Mojtaba, E-mail: malipour@shirazu.ac.ir [Department of Chemistry, College of Sciences, Shiraz University, Shiraz 71454 (Iran, Islamic Republic of); Mohajeri, Afshan, E-mail: amohajeri@shirazu.ac.ir [Department of Chemistry, College of Sciences, Shiraz University, Shiraz 71454 (Iran, Islamic Republic of)
2011-08-25
Graphical abstract: The electronic properties such as the static dipole polarizability, anisotropy of the polarizability, and dipole moment of yttrium bromide, YBr (X{sup 1}{Sigma}) have been theoretically studied. Highlights: {yields} Conventional ab initio and density functional theory methods were employed to study linear optical properties of YBr molecule. {yields} Properties derivatives and their level of theory dependence were studied. {yields} Electron correlation effects and rovibrational corrections have also been discussed. - Abstract: We have employed conventional ab initio and density functional theory methods to study the electronic properties such as the mean static dipole polarizability, {alpha}-bar, anisotropy of the polarizability, {Delta}{alpha}, and dipole moment, {mu}, of yttrium bromide. The bond length dependence of properties is determined at different levels of theory and appropriate expansions around experimental internuclear distance have been presented. Moreover, the first and second geometrical derivatives for each property are quantified and their level of theory dependence has been analyzed. To study the effect of molecular rotation and vibration on the electronic properties, the rovibrational corrections have also been carried out. It is found that these corrections are less pronounced for considered properties of YBr. In all calculations, the electron correlation effects have been considered and discussed. The obtained results show that the electron correlation is more significant in the calculation of the mean and the anisotropy of dipole polarizability.
Particle-Hole Optical Model: Fantasy or Reality?
Urin, M H
2010-01-01
An attempt to formulate the optical model of particle-hole-type excitations (including giant resonances) is undertaken. The model is based on the Bethe--Goldstone equation for the particle-hole Green function. This equation involves a specific energy-dependent particle-hole interaction that is due to virtual excitation of many-quasiparticle configurations and responsible for the spreading effect. After energy averaging, this interaction involves an imaginary part. The analogy between the single-quasiparticle and particle-hole optical models is outlined.
Remark on: the neutron spherical optical-model absorption.
Energy Technology Data Exchange (ETDEWEB)
Smith, A. B.; Nuclear Engineering Division
2007-06-30
The energy-dependent behavior of the absorption term of the spherical neutron optical potential for doubly magic {sup 208}Pb and the neighboring {sup 209}Bi is examined. These considerations suggest a phenomenological model that results in an intuitively attractive energy dependence of the imaginary potential that provides a good description of the observed neutron cross sections and that is qualitatively consistent with theoretical concepts. At the same time it provides an alternative to some of the arbitrary assumptions involved in many conventional optical-model interpretations reported in the literature and reduces the number of the parameters of the model.
A very simple dynamic soil acidification model for scenario analyses and target load calculations
Posch, M.; Reinds, G.J.
2009-01-01
A very simple dynamic soil acidification model, VSD, is described, which has been developed as the simplest extension of steady-state models for critical load calculations and with an eye on regional applications. The model requires only a minimum set of inputs (compared to more detailed models) and
REFINED MODEL OF THE OPTICAL SYSTEM FOR SPACE MINI-VEHICLES WITH LASER PROPULSION
Directory of Open Access Journals (Sweden)
M. S. Egorov
2015-09-01
Full Text Available Simulation results for on-board optical system of a space mini-vehicle with laser propulsion are presented. This system gives the possibility for receiving theremote laser radiation power independently of a system telescope mutual orientation to the vehicle orbiting direction. The on-board optical system is designed with the use of such optical elements as optical hinges and turrets. The system incorporates the optical switch that is a special optical system adapting optically both receiving telescope and laser propulsion engines. Modeling and numerical simulation of the system have been performed with the use of ZEMAX software (Radiant Ltd. The object matter of calculations lied in size definition of system optical elements, requirements to accuracy of their manufacturing and reciprocal adjusting to achieve an efficient radiation energy delivery to laser propulsion engine. Calculations have been performed with account to the limitations on the mini-vehicle mass, its overall dimensions, and radiation threshold density of the optical elements utilized. The requirements to the laser beam quality at the entrance aperture of laser propulsion engine have been considered too. State-of-the-art optical technologies make it possible to manufacture space reflectors made of CO-115M glassceramics with weight-reducing coefficient of 0.72 and the radiation threshold of 5 J/cm2 for the radiation with a 1.064 microns wavelength at 10-20 ns pulse duration. The optimal diameter of a receiving telescope primary mirror has been 0.5 m when a coordinated transmitting telescope diameter is equal to 1 m. This provides the reception of at least 84% of laser energy. The main losses of radiation energy are caused by improper installation of receiving telescope mirrors and by in-process errors arising at manufacturing the telescope mirrors with a parabolic surface. It is shown that requirements to the in-process admissible errors for the on-board optical system elements
Chuang, Ching-Cheng; Tsai, Jui-che; Chen, Chung-Ming; Yu, Zong-Han; Sun, Chia-Wei
2012-04-01
Diffuse optical tomography (DOT) is an emerging technique for functional biological imaging. The imaging quality of DOT depends on the imaging reconstruction algorithm. The SIRT has been widely used for DOT image reconstruction but there is no criterion to truncate based on any kind of residual parameter. The iteration loops will always be decided by experimental rule. This work presents the CR calculation that can be great help for SIRT optimization. In this paper, four inhomogeneities with various shapes of absorption distributions are simulated as imaging targets. The images are reconstructed and analyzed based on the simultaneous iterative reconstruction technique (SIRT) method. For optimization between time consumption and imaging accuracy in reconstruction process, the numbers of iteration loop needed to be optimized with a criterion in algorithm, that is, the root mean square error (RMSE) should be minimized in limited iterations. For clinical applications of DOT, the RMSE cannot be obtained because the measured targets are unknown. Thus, the correlations between the RMSE and the convergence rate (CR) in SIRT algorithm are analyzed in this paper. From the simulation results, the parameter CR reveals the related RMSE value of reconstructed images. The CR calculation offers an optimized criterion of iteration process in SIRT algorithm for DOT imaging. Based on the result, the SIRT can be modified with CR calculation for self-optimization. CR reveals an indicator of SIRT image reconstruction in clinical DOT measurement. Based on the comparison result between RMSE and CR, a threshold value of CR (CRT) can offer an optimized number of iteration steps for DOT image reconstruction. This paper shows the feasibility study by utilizing CR criterion for SIRT in simulation and the clinical application of DOT measurement relies on further investigation.
Event-Based Corpuscular Model for Quantum Optics Experiments
Michielsen, K.; Jin, F.; Raedt, H. De
2011-01-01
A corpuscular simulation model of optical phenomena that does not require the knowledge of the solution of a wave equation of the whole system and reproduces the results of Maxwell's theory by generating detection events one-by-one is presented. The event-based corpuscular model is shown to give a u
Event-Based Corpuscular Model for Quantum Optics Experiments
Michielsen, K.; Jin, F.; Raedt, H. De
A corpuscular simulation model of optical phenomena that does not require the knowledge of the solution of a wave equation of the whole system and reproduces the results of Maxwell's theory by generating detection events one-by-one is presented. The event-based corpuscular model is shown to give a
Event-based Simulation Model for Quantum Optics Experiments
De Raedt, H.; Michielsen, K.; Jaeger, G; Khrennikov, A; Schlosshauer, M; Weihs, G
2011-01-01
We present a corpuscular simulation model of optical phenomena that does not require the knowledge of the solution of a wave equation of the whole system and reproduces the results of Maxwell's theory by generating detection events one-by-one. The event-based corpuscular model gives a unified
Optical linear algebra processors: noise and error-source modeling.
Casasent, D; Ghosh, A
1985-06-01
The modeling of system and component noise and error sources in optical linear algebra processors (OLAP's) are considered, with attention to the frequency-multiplexed OLAP. General expressions are obtained for the output produced as a function of various component errors and noise. A digital simulator for this model is discussed.
Optical linear algebra processors - Noise and error-source modeling
Casasent, D.; Ghosh, A.
1985-01-01
The modeling of system and component noise and error sources in optical linear algebra processors (OLAPs) are considered, with attention to the frequency-multiplexed OLAP. General expressions are obtained for the output produced as a function of various component errors and noise. A digital simulator for this model is discussed.
Integrating Environmental Optics into Multidisciplinary, Predictive Models of Ocean Dynamics
2011-09-30
development has been based on decades of published research, our depth-integrated, spectral model of photosynthesis and the absorption -based model of...color, chlorophyll fluorescence, or spectral absorption coefficients. We extend the approach to include additional biological properties such as...of laboratory experiments in which photosynthesis , fluorescence and optical properties of phytoplankton are measured under a range of conditions
Extended Hubbard models for ultracold atoms in optical lattices
Energy Technology Data Exchange (ETDEWEB)
Juergensen, Ole
2015-06-05
In this thesis, the phase diagrams and dynamics of various extended Hubbard models for ultracold atoms in optical lattices are studied. Hubbard models are the primary description for many interacting particles in periodic potentials with the paramount example of the electrons in solids. The very same models describe the behavior of ultracold quantum gases trapped in the periodic potentials generated by interfering beams of laser light. These optical lattices provide an unprecedented access to the fundamentals of the many-particle physics that govern the properties of solid-state materials. They can be used to simulate solid-state systems and validate the approximations and simplifications made in theoretical models. This thesis revisits the numerous approximations underlying the standard Hubbard models with special regard to optical lattice experiments. The incorporation of the interaction between particles on adjacent lattice sites leads to extended Hubbard models. Offsite interactions have a strong influence on the phase boundaries and can give rise to novel correlated quantum phases. The extended models are studied with the numerical methods of exact diagonalization and time evolution, a cluster Gutzwiller approximation, as well as with the strong-coupling expansion approach. In total, this thesis demonstrates the high relevance of beyond-Hubbard processes for ultracold atoms in optical lattices. Extended Hubbard models can be employed to tackle unexplained problems of solid-state physics as well as enter previously inaccessible regimes.
Online calculators for geomagnetic models at the National Geophysical Data Center
Ford, J. P.; Nair, M.; Maus, S.; McLean, S. J.
2009-12-01
NOAA’s National Geophysical Data Center at Boulder provides online calculators for geomagnetic field models. These models provide current and past values of the geomagnetic field on regional and global spatial scales. These calculators are popular among scientists, engineers and the general public across the world as a resource to compute geomagnetic field elements. We regularly update both the web interfaces and the underlying geomagnetic models. We have four different calculators to compute geomagnetic fields for different user applications. The declination calculators optionally use our World Magnetic Model (WMM) or the International Geomagnetic Reference Field (IGRF) to provide geomagnetic declination as well as its annual rate of change for the chosen location. All seven magnetic field components for a single day or for a range of years from 1900-present can obtained using our Magnetic Field Calculator IGRFWMM. Users can also compute magnetic field values (current and past) over an area using the IGRFGrid calculator. The USHistoric calculator uses a US declination model to compute the declination for the conterminous US from 1750 - present (data permitting). All calculators allow the user to enter the location either as a Zip Code or by specifying the geographic latitude and longitude.
Directory of Open Access Journals (Sweden)
Alhassid Y.
2014-04-01
Full Text Available The shell model Monte Carlo (SMMC method enables calculations in model spaces that are many orders of magnitude larger than those that can be treated by conventional methods, and is particularly suitable for the calculation of level densities in the presence of correlations. We review recent advances and applications of SMMC for the microscopic calculation of level densities. Recent developments include (i a method to calculate accurately the ground-state energy of an odd-mass nucleus, circumventing a sign problem that originates in the projection on an odd number of particles, and (ii a method to calculate directly level densities, which, unlike state densities, do not include the spin degeneracy of the levels. We calculated the level densities of a family of nickel isotopes 59−64Ni and of a heavy deformed rare-earth nucleus 162Dy and found them to be in close agreement with various experimental data sets.
Alhassid, Y; Liu, S; Mukherjee, A; Nakada, H
2014-01-01
The shell model Monte Carlo (SMMC) method enables calculations in model spaces that are many orders of magnitude larger than those that can be treated by conventional methods, and is particularly suitable for the calculation of level densities in the presence of correlations. We review recent advances and applications of SMMC for the microscopic calculation of level densities. Recent developments include (i) a method to calculate accurately the ground-state energy of an odd-mass nucleus, circumventing a sign problem that originates in the projection on an odd number of particles, and (ii) a method to calculate directly level densities, which, unlike state densities, do not include the spin degeneracy of the levels. We calculated the level densities of a family of nickel isotopes $^{59-64}$Ni and of a heavy deformed rare-earth nucleus $^{162}$Dy and found them to be in close agreement with various experimental data sets.
Joris Mulder; Herbert Hoijtink; Christiaan de Leeuw
2012-01-01
This paper discusses a Fortran 90 program referred to as BIEMS (Bayesian inequality and equality constrained model selection) that can be used for calculating Bayes factors of multivariate normal linear models with equality and/or inequality constraints between the model parameters versus a model containing no constraints, which is referred to as the unconstrained model. The prior that is used under the unconstrained model is the conjugate expected-constrained posterior prior and the prior un...
MILES extended: Stellar population synthesis models from the optical to the infrared
Röck, B.; Vazdekis, A.; Ricciardelli, E.; Peletier, R. F.; Knapen, J. H.; Falcón-Barroso, J.
2016-05-01
We present the first single-burst stellar population models, which covers the optical and the infrared wavelength range between 3500 and 50 000 Å and which are exclusively based on empirical stellar spectra. To obtain these joint models, we combined the extended MILES models in the optical with our new infrared models that are based on the IRTF (Infrared Telescope Facility) library. The latter are available only for a limited range in terms of both age and metallicity. Our combined single-burst stellar population models were calculated for ages larger than 1 Gyr, for metallicities between [ Fe / H ] = - 0.40 and 0.26, for initial mass functions of various types and slopes, and on the basis of two different sets of isochrones. They are available to the scientific community on the MILES web page. We checked the internal consistency of our models and compared their colour predictions to those of other models that are available in the literature. Optical and near infrared colours that are measured from our models are found to reproduce the colours well that were observed for various samples of early-type galaxies. Our models will enable a detailed analysis of the stellar populations of observed galaxies.
Helmrot, E; Alm Carlsson, G
1996-01-01
In the radiological process it is necessary to develop tools so as to explore how X-rays can be used in the most effective way. Evaluation of models to derive measures of image quality and risk-related parameters is one possibility of getting such a tool. Modelling the image receptor, an important part of the imaging chain, is then required. The aim of this work was to find convenient and accurate ways of describing the blackening of direct dental films by X-rays. Since the beginning of the 20th century, the relation between optical density and photon interactions in the silver bromide in X-ray films has been investigated by many authors. The first attempts used simple quantum theories with no consideration of underlying physical interaction processes. The theories were gradually made more realistic by the introduction of dosimetric concepts and cavity theory. A review of cavity theories for calculating the mean absorbed dose in the AgBr grains of the film emulsion is given in this work. The cavity theories of GREENING (15) and SPIERS-CHARLTON (37) were selected for calculating the mean absorbed dose in the AgBr grains relative to the air collision kerma (Kc,air) of the incident photons of Ultra-speed and Ektaspeed (intraoral) films using up-to-date values of interaction coefficients. GREENING'S theory is a multi-grain theory and the results depend on the relative amounts of silver bromide and gelatine in the emulsion layer. In the single grain theory of SPIERS-CHARLTON, the shape and size of the silver bromide grain are important. Calculations of absorbed dose in the silver bromide were compared with measurements of optical densities in Ultra-speed and Ektaspeed films for a broad range (25-145 kV) of X-ray energy. The calculated absorbed dose values were appropriately averaged over the complete photon energy spectrum, which was determined experimentally using a Compton spectrometer. For the whole range of tube potentials used, the measured optical densities of the
Case study of modeled aerosol optical properties during the SAFARI 2000 campaign.
Kuzmanoski, Maja; Box, Michael A; Schmid, Beat; Russell, Philip B; Redemann, Jens
2007-08-01
We present modeled aerosol optical properties (single scattering albedo, asymmetry parameter, and lidar ratio) in two layers with different aerosol loadings and particle sizes, observed during the Southern African Regional Science Initiative 2,000 (SAFARI 2,000) campaign. The optical properties were calculated from aerosol size distributions retrieved from aerosol layer optical thickness spectra, measured using the NASA Ames airborne tracking 14-channel sunphotometer (AATS-14) and the refractive index based on the available information on aerosol chemical composition. The study focuses on sensitivity of modeled optical properties in the 0.3-1.5 microm wavelength range to assumptions regarding the mixing scenario. We considered two models for the mixture of absorbing and nonabsorbing aerosol components commonly used to model optical properties of biomass burning aerosol: a layered sphere with absorbing core and nonabsorbing shell and the Maxwell-Garnett effective medium model. In addition, comparisons of modeled optical properties with the measurements are discussed. We also estimated the radiative effect of the difference in aerosol absorption implied by the large difference between the single scattering albedo values (approximately 0.1 at midvisible wavelengths) obtained from different measurement methods for the case with a high amount of biomass burning particles. For that purpose, the volume fraction of black carbon was varied to obtain a range of single scattering albedo values (0.81-0.91 at lambda=0.50 microm). The difference in absorption resulted in a significant difference in the instantaneous radiative forcing at the surface and the top of the atmosphere (TOA) and can result in a change of the sign of the aerosol forcing at TOA from negative to positive.
Matrix product state calculations for one-dimensional quantum chains and quantum impurity models
Energy Technology Data Exchange (ETDEWEB)
Muender, Wolfgang
2011-09-28
This thesis contributes to the field of strongly correlated electron systems with studies in two distinct fields thereof: the specific nature of correlations between electrons in one dimension and quantum quenches in quantum impurity problems. In general, strongly correlated systems are characterized in that their physical behaviour needs to be described in terms of a many-body description, i.e. interactions correlate all particles in a complex way. The challenge is that the Hilbert space in a many-body theory is exponentially large in the number of particles. Thus, when no analytic solution is available - which is typically the case - it is necessary to find a way to somehow circumvent the problem of such huge Hilbert spaces. Therefore, the connection between the two studies comes from our numerical treatment: they are tackled by the density matrix renormalization group (DMRG) and the numerical renormalization group (NRG), respectively, both based on matrix product states. The first project presented in this thesis addresses the problem of numerically finding the dominant correlations in quantum lattice models in an unbiased way, i.e. without using prior knowledge of the model at hand. A useful concept for this task is the correlation density matrix (CDM) which contains all correlations between two clusters of lattice sites. We show how to extract from the CDM, a survey of the relative strengths of the system's correlations in different symmetry sectors as well as detailed information on the operators carrying long-range correlations and the spatial dependence of their correlation functions. We demonstrate this by a DMRG study of a one-dimensional spinless extended Hubbard model, while emphasizing that the proposed analysis of the CDM is not restricted to one dimension. The second project presented in this thesis is motivated by two phenomena under ongoing experimental and theoretical investigation in the context of quantum impurity models: optical absorption
Model of laser-induced temperature changes in solid-state optical refrigerators
Patterson, W. M.; Sheik-Bahae, M.; Epstein, R. I.; Hehlen, M. P.
2010-03-01
We present an efficient and numerically stable method to calculate time-dependent, laser-induced temperature distributions in solids and provide a detailed description of the computational procedure and its implementation. This study combines the two-dimensional heat equation with laser-induced heat generation and temperature-dependent luminescence. The time-dependent optical response of a system is obtained numerically by the Crank-Nicolson method. This general model is applied to the specific case of optical refrigeration in ytterbium (Yb3+) doped fluorozirconate glass (ZBLAN). The laser-induced temperature change upon optical pumping and the respective transient luminescence response are calculated and compared to experimental data. The model successfully predicts the zero-crossing temperature, the net quantum efficiency, and the functional shape of the transients. We find that the laser-cooling transients have a fast and a slow component that are determined by the excited-state lifetime of the luminescent ion and the thermal properties of the bulk, respectively. The tools presented here may find application in the design of a wide range of optical and optoelectronic devices.
Improvements on Calculation Model of Theoretical Combustion Temperature in a Blast Furnace
Institute of Scientific and Technical Information of China (English)
WU Sheng-li; LIU Cheng-song; FU Chang-liang; XU Jian; KOU Ming-yin
2011-01-01
On the basis of the existing originally modified calculation models of theoretical combustion temperature（TCT）,some factors,such as the combustion ratio of pulverized coal injection（PCI）,the decomposition heat of PCI and the heat consumption of SiO2 in ash reduced in high temperature environment,were amended and improved to put forward a more comprehensive model for calculating TCT.The influences of each improvement on TCT were studied and the results were analyzed compared with those of traditional model and originally modified model,which showed that the present model could reflect the thermal state of a hearth more effectively.
Optical model predictions for total cross sections for scattering of neutrons from {sup 40}Ca
Energy Technology Data Exchange (ETDEWEB)
Chinn C.R.; Elster, C.; Thaler, R.M.
1993-10-01
Measurements of neutron total cross sections are both extensive and extremely accurate. Although they should place a strong constraint on theoretically constructed optical models, there are relatively few comparisons of optical model predictions with those experiments. We have calculated total cross sections for neutron scattering from {sup 40}Ca as a function of energy from 100 - 600 MeV laboratory energy with a microscopic first order optical potential derived within the framework of the Watson expansion. Although the results are already in qualitative agreement with the data, the inclusion of medium corrections to the propagator using a recently derived microscopic mean field approach, is essential for correctly predicting the energy dependence given by the experiment. In the region below 200 MeV, where our off-shell tp calculations over predict the experiment, the modification due to the nuclear medium reduces the calculated values, whereas above 200 MeV, these corrections tend to compensate for the under prediction of the off-shell t{rho} results.
Assimilation of Bio-Optical Properties into Coupled Physical, Bio-Optical Coastal Model
2013-01-01
analysis (updated) fields for the bio-optical model state variables are derived from: Proc. of SPIE Vol. 8724 87240E-3 Downloaded From: http...proceedings.spiedigitallibrary.org/ on 07/11/2013 Terms of Use: http://spiedl.org/terms ),XY(XX fofa HK −+= aX fX oY (1) where is vector of the
Energy Technology Data Exchange (ETDEWEB)
Gomez-Guzman, J.M., E-mail: jm_gomez@us.es [Centro Nacional de Aceleradores (CNA), Avda. Thomas Alva Edison 7, Isla de la Cartuja, 41092 Seville (Spain); Dpto. de Fisica Atomica, Molecular y Nuclear, University of Seville (Spain); Gomez-Morilla, I. [Technische Universitaet Dresden, Fakultaet Maschinenwesen, Professur fuer Magnetofluiddynamik (Germany); Enamorado-Baez, S.M.; Moreno Suarez, A.I.; Pinto-Gomez, A.R. [Centro Nacional de Aceleradores (CNA), Avda. Thomas Alva Edison 7, Isla de la Cartuja, 41092 Seville (Spain)
2012-06-15
In this paper, we describe the transport of a simulated beam, created with the S{sup 3}M beam generation module, along the real beam line of the Accelerator Mass Spectrometry (AMS) facility located at Centro Nacional de Aceleradores (CNA, Seville, Spain). The beam transport through the optical system was determined using the transfer-matrix method, which can easily calculate the beam envelopes without having to track all individual particles, evaluating the ability of such systems and saving computation time. The beam size results given by S{sup 3}M were compared to the real beam size in three of the four image points that the system has (P1, P2 and P3), corresponding with the position of Faradays Cups where the {sup 127}I current was measured, obtaining a good agreement between them. This suggests that the first order approximation model is enough to simulate the optical behavior of the system. It is shown that the beam line has a focusing behavior, minimizing the beam size from {+-}3 mm at the exit of the ion source to {+-}1.09 mm at the detector's entrance window. Using the beam emittance diagram simulations, it is shown that when ions pass through the stripper, the angles of their trajectories are altered by scattering with the gas molecules and the geometrical emittance enlarges, according to Liouville's Theorem. The study presented in this work gives confidence and open new perspectives in simulations with S{sup 3}M in AMS facilities contributing to the understanding of their optical behavior.
Polarization Drift Channel Model for Coherent Fibre-Optic Systems
Czegledi, Cristian B; Agrell, Erik; Johannisson, Pontus
2015-01-01
A theoretical framework is introduced to model the dynamical changes of the state of polarization during transmission in coherent fibre-optic systems. The model generalizes the one-dimensional phase noise random walk to higher dimensions, accounting for random polarization drifts. The model is described in the Jones, Stokes and real 4-dimensional formalisms, and the mapping between them is derived. Such a model will be increasingly important in simulating and optimizing future optical systems, which to a higher and higher degree rely on transmission and detection on both polarizations jointly using sophisticated digital signal processing. Such analysis cannot be carried out using the more rudimentary polarization drift models in use today, which only account for deterministic effects. The proposed polarization drift model is the first of its kind and will likely be useful in a wide-range of photonics applications where stochastic polarization fluctuation is an issue.
MILES extended: Stellar population synthesis models from the optical to the infrared
Röck, B; Ricciardelli, E; Peletier, R F; Knapen, J H; Falcon-Barroso, J
2016-01-01
We present the first single-burst stellar population models which covers the optical and the infrared wavelength range between 3500 and 50000 Angstrom and which are exclusively based on empirical stellar spectra. To obtain these joint models, we combined the extended MILES models in the optical with our new infrared models that are based on the IRTF (Infrared Telescope Facility) library. The latter are available only for a limited range in terms of both age and metallicity. Our combined single-burst stellar population models were calculated for ages larger than 1 Gyr, for metallicities between [Fe/H] = -0.40 and 0.26, for initial mass functions of various types and slopes, and on the basis of two different sets of isochrones. They are available to the scientific community on the MILES web page. We checked the internal consistency of our models and compared their colour predictions to those of other models that are available in the literature. Optical and near infrared colours that are measured from our models...
Modeling light–tissue interaction in optical coherence tomography systems
DEFF Research Database (Denmark)
Andersen, Peter E.; Jørgensen, Thomas Martini; Thrane, Lars
2015-01-01
Optical coherence tomography (OCT) performs high-resolution, cross-sectional tomographic imaging of the internal tissue microstructure by measuring backscattered or backreflected light. The scope of this chapter is to present analytical and numerical models that are able to describe light......-tissue interactions and its influence on the performance of OCT systems including multiple scattering effects in heterogeneous media. In general, these models, analytical as well as numerical, may serve as important tools for improving interpretation of OCT images and also serve as prerequisites for extraction...... of tissue optical scattering parameters....
A Fourier Optical Model for the Laser Doppler Velocimeter
DEFF Research Database (Denmark)
Lading, Lars
1972-01-01
The treatment is based on a fourier optical model. It is shown how the various configurations (i.e. ldquodifferential moderdquo and reference beam mode with both one and two incident beams) are incorporated in the model, and how it can be extended to three dimensions. The particles are represented...... filtering ability vanishes as the aperture size converges towards zero. The results based on fourier optics are compared with the rough estimates obtainable by using the "antenna formular" for heterodyning (ArΩr≈λ2)....
Model operator approach to the Lamb shift calculations in relativistic many-electron atoms
Shabaev, V M; Yerokhin, V A
2013-01-01
A model operator approach to calculations of the QED corrections to energy levels in relativistic many-electron atomic systems is developed. The model Lamb shift operator is represented by a sum of local and nonlocal potentials which are defined using the results of ab initio calculations of the diagonal and nondiagonal matrix elements of the one-loop QED operator with H-like wave functions. The model operator can be easily included in any calculations based on the Dirac-Coulomb-Breit Hamiltonian. Efficiency of the method is demonstrated by comparison of the model QED operator results for the Lamb shifts in many-electron atoms and ions with exact QED calculations.
Fast and accurate calculation of dilute quantum gas using Uehling-Uhlenbeck model equation
Yano, Ryosuke
2017-02-01
The Uehling-Uhlenbeck (U-U) model equation is studied for the fast and accurate calculation of a dilute quantum gas. In particular, the direct simulation Monte Carlo (DSMC) method is used to solve the U-U model equation. DSMC analysis based on the U-U model equation is expected to enable the thermalization to be accurately obtained using a small number of sample particles and the dilute quantum gas dynamics to be calculated in a practical time. Finally, the applicability of DSMC analysis based on the U-U model equation to the fast and accurate calculation of a dilute quantum gas is confirmed by calculating the viscosity coefficient of a Bose gas on the basis of the Green-Kubo expression and the shock layer of a dilute Bose gas around a cylinder.
National Oceanic and Atmospheric Administration, Department of Commerce — Declination is calculated using the current International Geomagnetic Reference Field (IGRF) model. Declination is calculated using the current World Magnetic Model...
Magnetic properties of the α -T3 model: Magneto-optical conductivity and the Hofstadter butterfly
Illes, E.; Nicol, E. J.
2016-09-01
The α -T3 model interpolates between the pseudospin S =1 /2 honeycomb lattice of graphene and the pseudospin S =1 dice lattice via parameter α . We present calculations of the magnetic properties of this hybrid pseudospin model, namely the absorptive magneto-optical conductivity and the Hofstadter butterfly spectra. In the magneto-optics curves, signatures of the hybrid system include a doublet structure present in the peaks, resulting from differing Landau level energies in the K and K' valleys. In the Hofstadter spectra, we detail the evolution of the Hofstadter butterfly as it changes its periodicity by a factor of three as we vary between the two limiting cases of the α -T3 model.
Doxaran, David; Cherukuru, Nagur; Lavender, Samantha J.
2006-04-01
Spectral measurements of remote-sensing reflectance (Rrs) and absorption coefficients carried out in three European estuaries (Gironde and Loire in France, Tamar in the UK) are presented and analyzed. Typical Rrs and absorption spectra are compared with typical values measured in coastal waters. The respective contributions of the water constituents, i.e., suspended sediments, colored dissolved organic matter, and phytoplankton (characterized by chlorophyll-a), are determined. The Rrs spectra are then reproduced with an optical model from the measured absorption coefficients and fitted backscattering coefficients. From Rrs ratios, empirical quantification relationships are established, reproduced, and explained from theoretical calculations. These quantification relationships were established from numerous field measurements and a reflectance model integrating the mean values of the water constituents' inherent optical properties. The model's sensitivity to the biogeochemical constituents and to their nature and composition is assessed.
DEFF Research Database (Denmark)
Yuan, Hao; You, Zhenjiang; Shapiro, Alexander
2013-01-01
Colloidal-suspension flow in porous media is modelled simultaneously by the large scale population balance equations and by the microscale network model. The phenomenological parameter of the correlation length in the population balance model is determined from the network modelling. It is found ...... out that the correlation length in the population balance model depends on the particle size. This dependency calculated by two-dimensional network has the same tendency as that obtained from the laboratory tests in engineered porous media....
Model-Based Radar Power Calculations for Ultra-Wideband (UWB) Synthetic Aperture Radar (SAR)
2013-06-01
performance in complex scenarios. Among these scenarios are ground penetrating radar and forward-looking radar for landmine and improvised explosive...Model-Based Radar Power Calculations for Ultra-Wideband (UWB) Synthetic Aperture Radar (SAR) by Traian Dogaru ARL-TN-0548 June 2013...2013 Model-Based Radar Power Calculations for Ultra-Wideband (UWB) Synthetic Aperture Radar (SAR) Traian Dogaru Sensors and Electron
Study on comparison of different methods to calculating sensitivity index of Jensen model
Institute of Scientific and Technical Information of China (English)
无
2007-01-01
Real coded Accelerating Genetic Algorithm (RAGA), Chaos Algorithm (CA) were used to solve the sensitivity index of Jensen model which is one of models of crop water production function. After comparing with the outcome of Least Square Regression (LSR), the result showed that RAGA not only had high accuracy and more effective, but also saved calculating time. The authors provides new effective methods for calculating index of crop water production function.
Energy Technology Data Exchange (ETDEWEB)
Carlen, Ida; Nikolopoulos, Anna; Isaeus, Martin (AquaBiota Water Research, Stockholm (SE))
2007-06-15
GIS grids (maps) of marine parameters were created using point data from previous site investigations in the Forsmark and Oskarshamn areas. The proportion of global radiation reaching the sea bottom in Forsmark and Oskarshamn was calculated in ArcView, using Secchi depth measurements and the digital elevation models for the respective area. The number of days per year when the incoming light exceeds 5 MJ/m2 at the bottom was then calculated using the result of the previous calculations together with measured global radiation. Existing modelled grid-point data on bottom and pelagic temperature for Forsmark were interpolated to create surface covering grids. Bottom and pelagic temperature grids for Oskarshamn were calculated using point measurements to achieve yearly averages for a few points and then using regressions with existing grids to create new maps. Phytoplankton primary production in Forsmark was calculated using point measurements of chlorophyll and irradiance, and a regression with a modelled grid of Secchi depth. Distribution of biomass of macrophyte communities in Forsmark and Oskarshamn was calculated using spatial modelling in GRASP, based on field data from previous surveys. Physical parameters such as those described above were used as predictor variables. Distribution of biomass of different functional groups of fish in Forsmark was calculated using spatial modelling based on previous surveys and with predictor variables such as physical parameters and results from macrophyte modelling. All results are presented as maps in the report. The quality of the modelled predictions varies as a consequence of the quality and amount of the input data, the ecology and knowledge of the predicted phenomena, and by the modelling technique used. A substantial part of the variation is not described by the models, which should be expected for biological modelling. Therefore, the resulting grids should be used with caution and with this uncertainty kept in mind. All
Analytical approach to calculation of response spectra from seismological models of ground motion
Safak, Erdal
1988-01-01
An analytical approach to calculate response spectra from seismological models of ground motion is presented. Seismological models have three major advantages over empirical models: (1) they help in an understanding of the physics of earthquake mechanisms, (2) they can be used to predict ground motions for future earthquakes and (3) they can be extrapolated to cases where there are no data available. As shown with this study, these models also present a convenient form for the calculation of response spectra, by using the methods of random vibration theory, for a given magnitude and site conditions. The first part of the paper reviews the past models for ground motion description, and introduces the available seismological models. Then, the random vibration equations for the spectral response are presented. The nonstationarity, spectral bandwidth and the correlation of the peaks are considered in the calculation of the peak response.
Zhang, Zhen; Xia, Changliang; Yan, Yan; Geng, Qiang; Shi, Tingna
2017-08-01
Due to the complicated rotor structure and nonlinear saturation of rotor bridges, it is difficult to build a fast and accurate analytical field calculation model for multilayer interior permanent magnet (IPM) machines. In this paper, a hybrid analytical model suitable for the open-circuit field calculation of multilayer IPM machines is proposed by coupling the magnetic equivalent circuit (MEC) method and the subdomain technique. In the proposed analytical model, the rotor magnetic field is calculated by the MEC method based on the Kirchhoff's law, while the field in the stator slot, slot opening and air-gap is calculated by subdomain technique based on the Maxwell's equation. To solve the whole field distribution of the multilayer IPM machines, the coupled boundary conditions on the rotor surface are deduced for the coupling of the rotor MEC and the analytical field distribution of the stator slot, slot opening and air-gap. The hybrid analytical model can be used to calculate the open-circuit air-gap field distribution, back electromotive force (EMF) and cogging torque of multilayer IPM machines. Compared with finite element analysis (FEA), it has the advantages of faster modeling, less computation source occupying and shorter time consuming, and meanwhile achieves the approximate accuracy. The analytical model is helpful and applicable for the open-circuit field calculation of multilayer IPM machines with any size and pole/slot number combination.
Calculation Model for Current-voltage Relation of Silicon Quantum-dots-based Nano-memory
Institute of Scientific and Technical Information of China (English)
YANG Hong-guan; DAI Da-kang; YU Biao; SHANG Lin-lin; GUO You-hong
2007-01-01
Based on the capacitive coupling formalism, an analytic model for calculating the drain currents of the quantum-dots floating-gate memory cell is proposed. Using this model, one can calculate numerically the drain currents of linear, saturation and subthreshold regions of the device with/without charges stored on the floating dots. The read operation process of an n-channel Si quantum-dots floating-gate nano-memory cell is discussed after calculating the drain currents versus the drain to source voltages and control gate voltages in both high and low threshold states respectively.
A Model for the Calculation of Velocity Reduction Behind A Plane Fishing Net
Institute of Scientific and Technical Information of China (English)
GUI Fu-kun; LI Yu-cheng; ZHAO Yun-peng; DONG Guo-hai
2006-01-01
A model for the calculation of velocity reduction behind a fishing net is proposed in this paper. Comparisons are made between the calculated results and experimental data. It is shown that by the application of the effective adjacent area coefficient of fluid flowing around a solid structure to the fishing net, the calculated results agree well with the experimental data. The model proposed in this paper can also be applied to the analysis of the velocity reduction within a fishing cage and can be introduced into the numerical simulation of the hydrodynamic behavior of fishing cages for the improvement of computational accuracy.
Calculation of delayed-neutron energy spectra in a QRPA-Hauser-Feshbach model
Energy Technology Data Exchange (ETDEWEB)
Kawano, Toshihiko [Los Alamos National Laboratory; Moller, Peter [Los Alamos National Laboratory; Wilson, William B [Los Alamos National Laboratory
2008-01-01
Theoretical {beta}-delayed-neutron spectra are calculated based on the Quasiparticle Random-Phase Approximation (QRPA) and the Hauser-Feshbach statistical model. Neutron emissions from an excited daughter nucleus after {beta} decay to the granddaughter residual are more accurately calculated than in previous evaluations, including all the microscopic nuclear structure information, such as a Gamow-Teller strength distribution and discrete states in the granddaughter. The calculated delayed-neutron spectra agree reasonably well with those evaluations in the ENDF decay library, which are based on experimental data. The model was adopted to generate the delayed-neutron spectra for all 271 precursors.
Yalcin, C; Rauscher, T; Kiss, G G; Özkan, N; Güray, R T; Halász, Z; Szücs, T; Fülöp, Zs; Korkulu, Z; Somorjai, E
2015-01-01
Astrophysical reaction rates, which are mostly derived from theoretical cross sections, are necessary input to nuclear reaction network simulations for studying the origin of $p$ nuclei. Past experiments have found a considerable difference between theoretical and experimental cross sections in some cases, especially for ($\\alpha$,$\\gamma$) reactions at low energy. Therefore, it is important to experimentally test theoretical cross section predictions at low, astrophysically relevant energies. The aim is to measure reaction cross sections of $^{107}$Ag($\\alpha$,$\\gamma$)$^{111}$In and $^{107}$Ag($\\alpha$,n)$^{110}$In at low energies in order to extend the experimental database for astrophysical reactions involving $\\alpha$ particles towards lower mass numbers. Reaction rate predictions are very sensitive to the optical model parameters and this introduces a large uncertainty into theoretical rates involving $\\alpha$ particles at low energy. We have also used Hauser-Feshbach statistical model calculations to s...
Optical-based spectral modeling of infrared focal plane arrays
Mouzali, Salima; Lefebvre, Sidonie; Rommeluère, Sylvain; Ferrec, Yann; Primot, Jérôme
2016-07-01
We adopt an optical approach in order to model and predict the spectral signature of an infrared focal plane array. The modeling is based on a multilayer description of the structure and considers a one-dimensional propagation. It provides a better understanding of the physical phenomena occurring within the pixels, which is useful to perform radiometric measurements, as well as to reliably predict the spectral sensitivity of the detector. An exhaustive model is presented, covering the total spectral range of the pixel response. A heuristic model is also described, depicting a complementary approach that separates the different optical phenomena inside the pixel structure. Promising results are presented, validating the models through comparison with experimental results. Finally, advantages and limitations of this approach are discussed.
Wang, Junmin; Guo, Shanlong; Ge, Yulong; Cheng, Yongjie; Yang, Baodong; He, Jun
2014-05-01
Magic wavelength optical-dipole trap (ODT) allows confinement of neutral atoms and cancellation of the position-dependent spatially inhomogeneous differential light shift for a desired atomic transition. The light shift of the 87Rb 5P3/2 state can be expediently tailored to be equal to that of the 87Rb 5S1/2 state by employing dicromatic (λ1 + λ2 (here λ2 = 2λ1 ˜ 1.5 µm)) linearly polarized ODT lasers. In our calculation, two sets of state-insensitive dichromatic (784.3 + 1568.6 nm and 806.4 + 1612.8 nm) are obtained for the 87Rb 5S1/2 (F = 2) - 5P3/2 (F‧ = 3) transition. Further, 784.3 + 1568.6 nm dicromatic laser system with a moderate output power has been realized experimentally by marrying efficient second-harmonic generation using a PPMgO:LN bulk crystal with a fibre-amplified 1.5 µm telecom laser.
Konecny, Lukas; Kadek, Marius; Komorovsky, Stanislav; Malkina, Olga L; Ruud, Kenneth; Repisky, Michal
2016-12-13
The Liouville-von Neumann equation based on the four-component matrix Dirac-Kohn-Sham Hamiltonian is transformed to a quasirelativistic exact two-component (X2C) form and then used to solve the time evolution of the electronic states only. By this means, a significant acceleration by a factor of 7 or more has been achieved. The transformation of the original four-component equation of motion is formulated entirely in matrix algebra, following closely the X2C decoupling procedure of Ilias and Saue [ J. Chem. Phys. 2007 , 126 , 064102 ] proposed earlier for a static (time-independent) case. In a dynamic (time-dependent) regime, however, an adiabatic approximation must in addition be introduced in order to preserve the block-diagonal form of the time-dependent Dirac-Fock operator during the time evolution. The resulting X2C Liouville-von Neumann electron dynamics (X2C-LvNED) is easy to implement as it does not require an explicit form of the picture-change transformed operators responsible for the (higher-order) relativistic corrections and/or interactions with external fields. To illustrate the accuracy and performance of the method, numerical results and computational timings for nonlinear optical properties are presented. All of the time domain X2C-LvNED results show excellent agreement with the reference four-component calculations as well as with the results obtained from frequency domain response theory.
Electron Correlation Models for Optical Activity
DEFF Research Database (Denmark)
Höhn, E. G.; O. E. Weigang, Jr.
1968-01-01
A two-system no-overlap model for rotatory strength is developed for electric-dipole forbidden as well as allowed transitions. General equations which allow for full utilization of symmetry in the chromophore and in the environment are obtained. The electron correlation terms are developed in full...
Institute of Scientific and Technical Information of China (English)
冉勇; 秦家银; 朱昌平; 李太全; 陶少华
2001-01-01
We have made a systematic study in optically pumped submillimeter wave laser. In this paper, expound a semiclassical density matrix theory, it was used by Author in theoretical study of miniature optically pumped submillimeter wave laser.%该作者曾对光泵亚毫米波激光作过系统深入地的研究。重点论述在小型光泵亚毫米波激光的理论研究中所应用的量子系统的半经典密度矩阵理论。
Energy Technology Data Exchange (ETDEWEB)
Scheel, Joerg; Dib, Ramzi [Fachhochschule Giessen-Friedberg, Friedberg (Germany); Sassmannshausen, Achim [DB Energie GmbH, Frankfurt (Main) (Germany). Arbeitsgebiet Bahnstromleitungen Energieerzeugungs- und Uebertragungssysteme; Riedl, Markus [Eon Netz GmbH, Bayreuth (Germany). Systemtechnik Leitungen
2010-12-13
Increasingly, high-temperature cables are used in high-voltage grids. Beyond a given temperature level, their slack span cannot be calculated accurately by conventional simple linear methods. The contribution investigates the behaviour of composite cables at high operating temperatures and its influence on the slack span and presents a more accurate, bilingual calculation method. (orig.)
Comparison of results of experimental research with numerical calculations of a model one-sided seal
Directory of Open Access Journals (Sweden)
Joachimiak Damian
2015-06-01
Full Text Available Paper presents the results of experimental and numerical research of a model segment of a labyrinth seal for a different wear level. The analysis covers the extent of leakage and distribution of static pressure in the seal chambers and the planes upstream and downstream of the segment. The measurement data have been compared with the results of numerical calculations obtained using commercial software. Based on the flow conditions occurring in the area subjected to calculations, the size of the mesh defined by parameter y+ has been analyzed and the selection of the turbulence model has been described. The numerical calculations were based on the measurable thermodynamic parameters in the seal segments of steam turbines. The work contains a comparison of the mass flow and distribution of static pressure in the seal chambers obtained during the measurement and calculated numerically in a model segment of the seal of different level of wear.
Calculation of energy spectrum of $^{12}$C isotope with modified Yukawa potential by cluster models
Indian Academy of Sciences (India)
MOHAMMAD REZA SHOJAE; NAFISEH ROSHAN BAKHT
2016-10-01
In this paper, we have calculated the energy spectrum of 12C isotope in two-cluster models, $3\\alpha$ cluster model and $^8$Be + $\\alpha$ cluster model. We use the modified Yukawa potential for interaction between theclusters and solve the Schrödinger equation using Nikiforov–Uvarov method to calculate the energy spectrum. Then, we increase the accuracy by adding spin-orbit coupling and tensor force and solve them by perturbationtheory in both models. Finally, the calculated results for both models are compared with each other and with the experimental data. The results show that the isotope $^{12}$C should be considered as a three-$\\alpha$ cluster and themodified Yukawa potential is adaptable for cluster interactions.
Classification of scalar and dyadic nonlocal optical response models
DEFF Research Database (Denmark)
Wubs, Martijn
2015-01-01
Nonlocal optical response is one of the emerging effects on the nanoscale for particles made of metals or doped semiconductors. Here we classify and compare both scalar and tensorial nonlocal response models. In the latter case the nonlocality can stem from either the longitudinal response...
Fast Cherenkov model of optical photons generation and transportation
The ATLAS collaboration
2017-01-01
This note describes the technical details of Fast Cherenkov model of optical photons generation and transportation: in particular, the mechanism of Cherenkov photons transportation through the straight bar geometry. As an example of usage, the implemetation of the method inside Quartic detector simulation in GEANT4 will be presented and compared to the nominal results.
Modelling exciton–phonon interactions in optically driven quantum dots
DEFF Research Database (Denmark)
Nazir, Ahsan; McCutcheon, Dara
2016-01-01
We provide a self-contained review of master equation approaches to modelling phonon effects in optically driven self-assembled quantum dots. Coupling of the (quasi) two-level excitonic system to phonons leads to dissipation and dephasing, the rates of which depend on the excitation conditions...
Three dimensional rigorous model for optical scattering problems
Wei, X.
2006-01-01
We present a three-dimensional model based on the finite element method for solving the time-harmonic Maxwell equation in optics. It applies to isotropic or anisotropic dielectrics and metals, and to many configurations such as an isolated scatterer in a multilayer, bi-gratings and crystals. We shal
Multi-Scale Thermohydrologic Model Sensitivity-Study Calculations in Support of the SSPA
Energy Technology Data Exchange (ETDEWEB)
Glascoe, L G; Buscheck, T A; Loosmore, G A; Sun, Y
2001-12-20
The purpose of this calculation report is to document the thermohydrologic (TH) model calculations performed for the Supplemental Science and Performance Analysis (SSPA), Volume 1, Section 5 and Volume 2 (BSC 2001d [DIRS 155950], BSC 2001e [DIRS 154659]). The calculations are documented here in accordance with AP-3.12Q REV0 ICN4 [DIRS 154418]. The Technical Working Plan (Twp) for this document is TWP-NGRM-MD-000015 Real. These TH calculations were primarily conducted using three model types: (1) the Multiscale Thermohydrologic (MSTH) model, (2) the line-averaged-heat-source, drift-scale thermohydrologic (LDTH) model, and (3) the discrete-heat-source, drift-scale thermal (DDT) model. These TH-model calculations were conducted to improve the implementation of the scientific conceptual model, quantify previously unquantified uncertainties, and evaluate how a lower-temperature operating mode (LTOM) would affect the in-drift TH environment. Simulations for the higher-temperature operating mode (HTOM), which is similar to the base case analyzed for the Total System Performance Assessment for the Site Recommendation (TSPA-SR) (CRWMS M&O 2000j [DIRS 153246]), were also conducted for comparison with the LTOM. This Calculation Report describes (1) the improvements to the MSTH model that were implemented to reduce model uncertainty and to facilitate model validation, and (2) the sensitivity analyses conducted to better understand the influence of parameter and process uncertainty. The METHOD Section (Section 2) describes the improvements to the MSTH-model methodology and submodels. The ASSUMPTIONS Section (Section 3) lists the assumptions made (e.g., boundaries, material properties) for this methodology. The USE OF SOFTWARE Section (Section 4) lists the software, routines and macros used for the MSTH model and submodels supporting the SSPA. The CALCULATION Section (Section 5) lists the data used in the model and the manner in which the MSTH model is prepared and executed. And
Advanced model for the calculation of meshing forces in spur gear planetary transmissions
Iglesias Santamaría, Miguel; Fernández del Rincón, Alfonso; Juan de Luna, Ana Magdalena de; Díez Ibarbia, Alberto; García Fernández, Pablo; Viadero Rueda, Fernando
2015-01-01
This paper presents a planar spur gear planetary transmission model, describing in great detail aspects such as the geometric definition of geometric overlaps and the contact forces calculation, thus facilitating the reproducibility of results by fellow researchers. The planetary model is based on a mesh model already used by the authors in the study of external gear ordinary transmissions. The model has been improved and extended to allow for the internal meshing simulation, taking into cons...
Optical-Model Description of Time-Reversal Violation
Hnizdo, V
1994-01-01
A time-reversal-violating spin-correlation coefficient in the total cross section for polarized neutrons incident on a tensor rank-2 polarized target is calculated by assuming a time-reversal-noninvariant, parity-conserving ``five-fold" interaction in the neutron-nucleus optical potential. Results are presented for the system $n + {^{165}{\\rm Ho}}$ for neutron incident energies covering the range 1--20 MeV. From existing experimental bounds, a strength of $2 \\pm 10$ keV is deduced for the real and imaginary parts of the five-fold term, which implies an upper bound of order $10^{-4}$ on the relative $T$-odd strength when compared to the central real optical potential.
Jenny, Lee; Pang, Dan-Yang; Han, Yin-Lu; B. Tsang, M.
2014-09-01
Global phenomenological GDP08 and microscopic helium-3 optical model potentials have been recently derived. We evaluate these two potential sets by comparing the elastic scattering data of 25 MeV 3He on 16O, 18O, 19F, 23Na, 24Mg, 25Mg, 26Mg, 27Al, 28Si, 30Si, 31P, 32S, 34S, 35Cl, 37Cl, and 39K isotopes. Using the deuteron angular distributions calculated with the distorted wave Born approximation model, we extract the ground-state proton spectroscopic factors from (3He, d) reactions on the same set of nuclei. The extracted proton spectroscopic factors are compared with the large-basis shell-model calculations.
Optical modeling of sunlight by using partially coherent sources in organic solar cells.
Alaibakhsh, Hamzeh; Darvish, Ghafar
2016-03-01
We investigate the effects of coherent and partially coherent sources in optical modeling of organic solar cells. Two different organic solar cells are investigated: one without substrate and the other with a millimeter-sized glass substrate. The coherent light absorption is calculated with rigorous coupled-wave analysis. The result of this method is convolved with a distribution function to calculate the partially coherent light absorption. We propose a new formulation to accurately model sunlight as a set of partially coherent sources. In the structure with glass substrate, the accurate sunlight modeling results in the elimination of coherent effects in the thick substrate, but the coherency in other layers is not affected. Using partially coherent sources instead of coherent sources for simulations with sunlight results in a smoother absorption spectrum, but the change in the absorption efficiency is negligible.
Numerical Model for the Deformation of Nucleated Cells by Optical Stretchers
Sraj, Ihab; Marr, David W M; Eggleton, Charles D
2015-01-01
In this paper, we seek to model the deformation of nucleated cells by single diode-laser bar optical stretchers. We employ a recently developed computational model, the Dynamic Ray-Tracing method, to determine the stress distribution induced by the applied optical forces on a capsule encapsulating a nucleus of different optical properties. These forces are shape dependent and can deform real non-rigid objects; thus resulting in a dynamically changing optical stress distribution with cell and nucleus deformation. Chinese hamster ovary cell is a common biological cell that is of interest to the biomedical community because of their use in recombinant protein therapeutics and is an example of a nucleated cell. To this end, we model chinese hamster ovary cells as two three-dimensional elastic capsules of variable inner capsule size immersed in a fluid where the hydrodynamic forces are calculated using the Immersed Boundary Method. Our results show that the presence of a nucleus has a major effect on the force dis...
Institute of Scientific and Technical Information of China (English)
曹国辉; 胡佳星; 张锴
2016-01-01
The calculation model for the relaxation loss of concrete mentioned in the Code for Design of Highway Reinforced Concrete and Prestressed Concrete Bridges and Culverts(JTG D62—2004) wasmodified according to experimental data. Time-varying relaxation loss was considered in the new model. Moreover, prestressed reinforcement with varying lengths (caused by the shrinkage and creep of concrete) might influence the final values and the time-varying function of the forecast relaxation loss. Hence, the effects of concrete shrinkage and creep were considered when calculating prestress loss, which reflected the coupling relation between these effects and relaxation loss in concrete. Hence, the forecast relaxation loss of prestressed reinforcement under the effects of different initial stress levels at any time point can be calculated using the modified model. To simplify the calculation, the integral expression of the model can be changed into an algebraic equation. The accuracy of the result is related to the division of the periods within the ending time of deriving the final value of the relaxation loss of prestressed reinforcement. When the time division is reasonable, result accuracy is high. The modified model works excellently according to the comparison of the test results. The calculation result of the modified model mainly reflects the prestress loss values of prestressed reinforcement at each time point, which confirms that adopting the finding in practical applications is reasonable.
Quantum Electrostatic Model for Optical Properties of Nanoscale Gold Films
Directory of Open Access Journals (Sweden)
Qian Haoliang
2015-11-01
Full Text Available The optical properties of thin gold films with thickness varying from 2.5 nm to 30 nm are investigated. Due to the quantum size effect, the optical constants of the thin gold film deviate from the Drude model for bulk material as film thickness decreases, especially around 2.5 nm, where the electron energy level becomes discrete. A theory based on the self-consistent solution of the Schrödinger equation and the Poisson equation is proposed and its predictions agree well with experimental results.
Knyazev, Yu. V.; Lukoyanov, A. V.; Kuz'min, Yu. I.; Gupta, S.; Suresh, K. G.
2017-09-01
The results of investigations of the electronic structure and optical properties of the compounds DySn1.1Ge0.9 and HoSn1.1Ge0.9 are presented. Our spin-polarized calculations of the electronic structure are carried out in the local spin density approximation with correction for strong electronic correlations (LSDA+U method) in the 4f shell of the rare-earth ion. In the wavelength range 0.22-15 μm, the optical constants of the intermetallic compounds were measured by the ellipsometric method, and a number of spectral and electronic characteristics are determined. Based on the calculated densities of states, the structural features of the optical conductivity in the region of interband light absorption are interpreted.
A musculoskeletal lumbar and thoracic model for calculation of joint kinetics in the spine
Energy Technology Data Exchange (ETDEWEB)
Kim, Yong Cheol; Ta, Duc manh; Koo, Seung Bum [Chung-Ang University, Seoul (Korea, Republic of); Jung Moon Ki [AnyBody Technology A/S, Aalborg (Denmark)
2016-06-15
The objective of this study was to develop a musculoskeletal spine model that allows relative movements in the thoracic spine for calculation of intra-discal forces in the lumbar and thoracic spine. The thoracic part of the spine model was composed of vertebrae and ribs connected with mechanical joints similar to anatomical joints. Three different muscle groups around the thoracic spine were inserted, along with eight muscle groups around the lumbar spine in the original model from AnyBody. The model was tested using joint kinematics data obtained from two normal subjects during spine flexion and extension, axial rotation and lateral bending motions beginning from a standing posture. Intra-discal forces between spine segments were calculated in a musculoskeletal simulation. The force at the L4-L5 joint was chosen to validate the model's prediction against the lumbar model in the original AnyBody model, which was previously validated against clinical data.
SAMPLE AOR CALCULATION USING ANSYS AXISYMMETRIC PARAMETRIC MODEL FOR TANK SST-A
Energy Technology Data Exchange (ETDEWEB)
JULYK, L.J.; MACKEY, T.C.
2003-06-19
This document documents the ANSYS axisymmetric parametric model for single-shell tank A and provides sample calculation for analysis-of-record mechanical load conditions. The purpose of this calculation is to develop a parametric model for single shell tank (SST) A, and provide a sample analysis of SST-A tank based on analysis of record (AOR) loads. The SST-A model is based on buyer-supplied as-built drawings and information for the AOR for SSTs, encompassing the existing tank load conditions, and evaluates stresses and deformations throughout the tank and surrounding soil mass.
SAMPLE AOR CALCULATION USING ANSYS AXISYMMETRIC PARAMETRIC MODEL FOR TANK SST-SX
Energy Technology Data Exchange (ETDEWEB)
JULYK, L.J.; MACKEY, T.C.
2003-06-19
This document documents the ANSYS axisymmetric parametric model for single-shell tank SX and provides sample calculation for analysis-of-record mechanical load conditions. The purpose of this calculation is to develop a parametric model for single shell tank (SST) SX, and provide a sample analysis of the SST-SX tank based on analysis of record (AOR) loads. The SST-SX model is based on buyer-supplied as-built drawings and information for the AOR for SSTs, encompassing the existing tank load conditions, and evaluates stresses and deformations throughout the tank and surrounding soil mass.
SAMPLE AOR CALCULATION USING ANSYS AXISYMMETRIC PARAMETRIC MODEL FOR TANK SST-S
Energy Technology Data Exchange (ETDEWEB)
JULYK, L.J.; MACKEY, T.C.
2003-06-19
This document documents the ANSYS axisymmetric parametric model for single-shell tank S and provides sample calculation for analysis-of-record mechanical load conditions. The purpose of this calculation is to develop a parametric model for single shell tank (SST) S, and provide a sample analysis of SST-S tank based on analysis of record (AOR) loads. The SST-S model is based on buyer-supplied as-built drawings and information for the AOR for SSTs, encompassing the existing tank load conditions, and evaluates stresses and deformations throughout the tank and surrounding soil mass.
Ferraro, Vittorio; Marinelli, Valerio; Mele, Marilena
2013-04-01
It is known that the best predictions of sky luminances are obtainable by the CIE 15 standard skies model, but the predictions by this model need knowledge of the measured luminance distributions themselves, since a criterion for selecting the type of sky starting from the irradiance values has not found until now. The authors propose a new simple method of applying the CIE model, based on the use of the sky index Si. A comparison between calculated luminance data and data measured in Arcavacata of Rende (Italy), Lyon (France) and Pamplona (Spain) show a good performance of this method in comparison with other methods of calculation of luminance existing in the literature.
Power Loss Calculation and Thermal Modelling for a Three Phase Inverter Drive System
Directory of Open Access Journals (Sweden)
Z. Zhou
2005-12-01
Full Text Available Power losses calculation and thermal modelling for a three-phase inverter power system is presented in this paper. Aiming a long real time thermal simulation, an accurate average power losses calculation based on PWM reconstruction technique is proposed. For carrying out the thermal simulation, a compact thermal model for a three-phase inverter power module is built. The thermal interference of adjacent heat sources is analysed using 3D thermal simulation. The proposed model can provide accurate power losses with a large simulation time-step and suitable for a long real time thermal simulation for a three phase inverter drive system for hybrid vehicle applications.
Mathematical Models For Calculating The Value Of Dynamic Viscosity Of A Liquid
Directory of Open Access Journals (Sweden)
Ślęzak M.
2015-06-01
Full Text Available The objective of this article is to review models for calculating the value of liquid dynamic viscosity. Issues of viscosity and rheological properties of liquid ferrous solutions are important from the perspective of modelling, along with the control of actual production processes related to the manufacturing of metals, including iron and steel. Conducted analysis within literature indicates that there are many theoretical considerations concerning the effect of viscosity of liquid metals solutions. The vast majority of models constitute a group of theoretical or semi-empirical equations, where thermodynamic parameters of solutions, or some parameters determined by experimental methods, are used for calculations of the dynamic viscosity coefficient.
A Direct Calculation of Critical Exponents of Two-Dimensional Anisotropic Ising Model
Institute of Scientific and Technical Information of China (English)
XIONG Gang; WANG Xiang-Rong
2006-01-01
Using an exact solution of the one-dimensional quantum transverse-field Ising model, we calculate the critical exponents of the two-dimensional anisotropic classicalIsing model (IM). We verify that the exponents are the same as those of isotropic classical IM. Our approach provides an alternative means of obtaining and verifying these well-known results.
vanVlimmeren, BAC; Fraaije, JGEM
1996-01-01
We present a simple method for the numerical calculation of the noise distribution in multicomponent functional Langevin models. The topic is of considerable importance, in view of the increased interest in the application of mesoscopic dynamics simulation models to phase separation of complex
Corresponding-States and Parachor Models for the Calculation of Interfacial Tensions
DEFF Research Database (Denmark)
Zuo, You-Xiang; Stenby, Erling Halfdan
1997-01-01
-states model. The two models were tested on 86 pure substances, more than 30 binary and multicomponent mixtures, 11 naphtha reformate cuts, 6 petroleum cuts and 2 North Sea oil mixtures. The calculated results were found to be in good agreement with experimental data.Keywords: corresponding-states, parachor...
Benchmark calculation of no-core Monte Carlo shell model in light nuclei
Abe, T; Otsuka, T; Shimizu, N; Utsuno, Y; Vary, J P; 10.1063/1.3584062
2011-01-01
The Monte Carlo shell model is firstly applied to the calculation of the no-core shell model in light nuclei. The results are compared with those of the full configuration interaction. The agreements between them are within a few % at most.
Development of a risk-based mine closure cost calculation model
CSIR Research Space (South Africa)
Du Plessis, A
2006-06-01
Full Text Available The study summarised in this paper focused on expanding existing South African mine closure cost calculation models to provide a new model that incorporates risks, which could have an effect on the closure costs during the life cycle of the mine...
Considerations on the Mathematical model for Calculating the Single-phase Grounding
Directory of Open Access Journals (Sweden)
TATAI Ildiko
2013-05-01
Full Text Available In this paper are presented the results obtained using a mathematical model, conceived in order to analyze the effects of grounding faults that occur in a medium voltage network. Measurements were made on a real electric network. Calculated results using the mathematical model are compared with the actual measurements.
Jensen, L; van Duijnen, PT; Snijders, JG
2003-01-01
A discrete solvent reaction field model for calculating frequency-dependent molecular linear response properties of molecules in solution is presented. The model combines a time-dependent density functional theory (QM) description of the solute molecule with a classical (MM) description of the discr
The problem of margin calculation and its reduction via the p-median problem model
Goldengorin, B.; Krushynskyi, D.; Kuzmenko, V.; Mastorakis, NE; Demiralp, M; Mladenov,; Bojkovic, Z
2009-01-01
The paper deals with a model for calculation of the regulatory margin on brokerage accounts. The model is based on the p-Median problem (PMP) that is known to be NP-hard. We use a pseudo-Boolean representation of the PMP and propose several problem size reduction and preprocessing techniques. Our co
Computational Modeling of Ultrafast Pulse Propagation in Nonlinear Optical Materials
Goorjian, Peter M.; Agrawal, Govind P.; Kwak, Dochan (Technical Monitor)
1996-01-01
There is an emerging technology of photonic (or optoelectronic) integrated circuits (PICs or OEICs). In PICs, optical and electronic components are grown together on the same chip. rib build such devices and subsystems, one needs to model the entire chip. Accurate computer modeling of electromagnetic wave propagation in semiconductors is necessary for the successful development of PICs. More specifically, these computer codes would enable the modeling of such devices, including their subsystems, such as semiconductor lasers and semiconductor amplifiers in which there is femtosecond pulse propagation. Here, the computer simulations are made by solving the full vector, nonlinear, Maxwell's equations, coupled with the semiconductor Bloch equations, without any approximations. The carrier is retained in the description of the optical pulse, (i.e. the envelope approximation is not made in the Maxwell's equations), and the rotating wave approximation is not made in the Bloch equations. These coupled equations are solved to simulate the propagation of femtosecond optical pulses in semiconductor materials. The simulations describe the dynamics of the optical pulses, as well as the interband and intraband.
Diameter structure modeling and the calculation of plantation volume of black poplar clones
Directory of Open Access Journals (Sweden)
Andrašev Siniša
2004-01-01
Full Text Available A method of diameter structure modeling was applied in the calculation of plantation (stand volume of two black poplar clones in the section Aigeiros (Duby: 618 (Lux and S1-8. Diameter structure modeling by Weibull function makes it possible to calculate the plantation volume by volume line. Based on the comparison of the proposed method with the existing methods, the obtained error of plantation volume was less than 2%. Diameter structure modeling and the calculation of plantation volume by diameter structure model, by the regularity of diameter distribution, enables a better analysis of the production level and assortment structure and it can be used in the construction of yield and increment tables.
Microscopic interacting boson model calculations for even–even 128−138Ce nuclei
Indian Academy of Sciences (India)
Nurettin Turkan; Ismail Maras
2007-05-01
In this study, we determined the most appropriate Hamiltonian that is needed for the present calculations of energy levels and (2) values of 128−138Ce nuclei which have a mass around ≅ 130 using the interacting boson model (IBM). Using the best-ﬁtted values of parameters in the Hamiltonian of the IBM-2, we have calculated energy levels and (2) values for a number of transitions in 128,130,132,134,136,138Ce. The results were compared with the previous experimental and theoretical (PTSM model) data and it was observed that they are in good agreement. Also some predictions of this model have better accuracy than those of PTSM model. It has turned out that the interacting boson approximation (IBA) is fairly reliable for calculating spectra in the entire set of 128,130,132,134,136,138Ce isotopes and the quality of the ﬁts presented in this paper is acceptable.
Computer modelling of the optical properties of transition-metal ions in solids
Energy Technology Data Exchange (ETDEWEB)
Bartram, R.H. [Univ. of Connecticut, Storrs, CT (United States)
1994-12-31
Computational methods for modeling the optical properties of substitutional transition-metal impurities in insulating solids, potentially applicable to some scintillator and phosphor materials, are reviewed. Methods considered include crystal-field and semiempirical ligand-field models; SCF-X{alpha}-SW, SCF-RHF-LCAO, SCF-UHF-LCAO and CI ab initio methods; and ICECAP and HADESR embedded-cluster methods with lattice relaxation. A detailed example of the application of the HADESR method to crystal-field spectra of Cr{sup 3+} in halide elpasolites is described. In this method, ab initio molecular-orbital calculations with effective core potentials are performed for selected ionic configurations. Simultaneous relaxation of the cluster and surrounding lattice, with mutual pair-potential interactions, is accomplished by a modified lattice statics program. properties include pressure-dependent optical transition energies, vibration frequencies and radiationless transition rates.
DEVELOPMENT OF CALCULATING MODEL APPLICABLE FOR CYLINDER WALL DYNAMIC HEAT TRANSFER
Institute of Scientific and Technical Information of China (English)
ZHONG Minjun; SHI Tielin
2007-01-01
In the calculation of submarine air conditioning load of the early stage, the obtained heat is regarded as cooling load. The confusion of the two words causing the cooling load figured out is abnormally high, and the change of air conditioning cooling load can not be indicated. In accordance with submarine structure and heat transfer characteristics of its inner components, Laplace transformation to heat conduction differential equation of cylinder wall is carried out. The dynamic calculation of submarine conditioning load based on this model is also conducted, and the results of calculation are compared with those of static cooling load calculation. It is concluded that the dynamic cooling load calculation methods can illustrate the change of submarine air conditioning cooling load more accurate than the static one.
Institute of Scientific and Technical Information of China (English)
Yuye Wang; Jianquan Yao; Degang Xu; Pu Zhao; Peng Wang
2006-01-01
@@ A method of precisely calculating the external applied voltage and the optimum type-Ⅱ phase matching angles for KTP crystal, which is used as both an intracavity electro-optic (EO) Q-switch and a frequency doubler, is presented. The effective EO coefficient along the phase-matching direction is defined to calculate the half-wave voltage and the quarter-wave voltage, and the precise calculation for the phase matching angles in the condition of KTP crystal optimum second harmonic phase matching is theoretically realized.
Minimal model for optical transmission through holey metal films
Energy Technology Data Exchange (ETDEWEB)
MartIn-Moreno, L [Departamento de Fisica de la Materia Condensada-ICMA, Universidad de Zaragoza-CSIC, E-50009 Zaragoza (Spain); GarcIa-Vidal, F J [Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, E-28049 Madrid (Spain)], E-mail: lmm@unizar.es
2008-07-30
This paper presents a tutorial on the computation of both extraordinary optical transmission and surface electromagnetic modes in holey metal films. Our model consists of a square array of square holes in a perfect conductor. It is shown that considering just the fundamental waveguide mode inside the holes captures the main features of the optical transmission, which allows us to obtain quasi-analytical results. Extraordinary optical transmission is unambiguously linked to the presence of surface electromagnetic modes in the corrugated structure. The particular case of surface electromagnetic modes in a perfect conductor is analyzed, paying attention to different strategies for increasing their confinement to the surface. The use of the energy loss of a charged particle passing close to the surface as a spectroscopic tool for these surface modes is also discussed.
A model for calculating heat transfer coefficient concerning ethanol-water mixtures condensation
Wang, J. S.; Yan, J. J.; Hu, S. H.; Yang, Y. S.
2010-03-01
The attempt of the author in this research is made to calculate a heat transfer coefficient (HTC) by combining the filmwise theory with the dropwise notion for ethanol-water mixtures condensation. A new model, including ethanol concentration, vapor pressure and velocity, is developed by introducing a characteristic coefficient to combine the two mentioned-above theories. Under different concentration, pressure and velocity, the calculation is in comparison with experiment. It turns out that the calculation value is in good agreement with the experimental result; the maximal error is within ±30.1%. In addition, the model is applied to calculate related experiment in other literature and the values obtained agree well with results in reference.
Institute of Scientific and Technical Information of China (English)
ZHANG Zhi-jie; LIU Yu-hua; L(U) Zhong-yuan; LI Ze-sheng
2009-01-01
The rotational isomeric state(RIS) model was constructed for poly(vinylidene chloride)(PVDC) based on quantum chemistry calculations. The statistical weighted parameters were obtained from RIS representations and ab initio energies of conformers for model molecules 2,2,4,4-tetrachloropentane(TCP) and 2,2,4,4,6, 6-hexachlorohep-tane(HCH). By employing the RIS method, the characteristic ratio C∞ was calculated for PVDC. The calculated cha-racteristic ratio for PVDC is in good agreement with experiment result. Additionally, we studied the influence of the statistical weighted parameters on C∞ by calculating δC∞/δlnw. According to the values of δC∞/δlnw, the effects of second-order Cl-CH2 pentane type interaction and Cl-Cl long range interaction on C∞ were found to be important. In contrast, first-order interaction is unimportant.
Modeling the land surface reflectance for optical remote sensing data in rugged terrain
Institute of Scientific and Technical Information of China (English)
2008-01-01
A model for topographic correction and land surface reflectance estimation for optical remote sensing data in rugged terrian is presented.Considering a directional-directional reflectance that is used for direct solar irradiance correction and a hemispheric-directional reflectance that is used for atmospheric diffuse irradiance and terrain background reflected irradiance correction respectively,the directional reflectance-based model for topographic effects removing and land surface reflectance calculation is developed by deducing the directional reflectance with topographic effects and using a radiative transfer model.A canopy reflectance simulated by GOMS model and Landsat/TM raw data covering Jiangxi rugged area were taken to validate the performance of the model presented in the paper.The validation results show that the model presented here has a remarkable ability to correct topography and estimate land surface reflectance and also provides a technique method for sequently quantitative remote sensing application in terrain area.
Modeling the land surface reflectance for optical remote sensing data in rugged terrain
Institute of Scientific and Technical Information of China (English)
WEN JianGuang; LIU QinHuo; XIAO Qing; LIU Qiang; LI XiaoWen
2008-01-01
A model for topographic correction and land surface reflectance estimation for optical remote sensing data in rugged terrian is presented. Considering a directional-directional reflectance that is used for direct solar irradiance correction and a hemispheric-directional reflectance that is used for atmospheric diffuse irradiance and terrain background reflected irradiance correction respectively, the directional reflectance-based model for topographic effects removing and land surface reflectance calculation is developed by deducing the directional reflectance with topographic effects and using a radiative transfer model. A canopy reflectance simulated by GOMS model and Landsat/TM raw data covering Jiangxi rugged area were taken to validate the performance of the model presented in the paper. The validation results show that the model presented here has a remarkable ability to correct topography and estimate land surface reflectance and also provides a technique method for sequently quantitative remote sensing application in terrain area.