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Sample records for semiempirical simulation scheme

  1. A semiempirical self-consistent CNDO/2M scheme for calculation of clusters simulating active sites on transition metal oxides

    Energy Technology Data Exchange (ETDEWEB)

    Korsunov, V A; Chuvylkin, N D; Zhidomirov, G M; Kazanskii, V B

    1978-09-01

    The developed CNDO/2M scheme, which allows for the presence of up to five different ''end quasi-atoms'' in a cluster, was implemented in a FORTRAN program and tested in calculation of ScO, ScF, and MnO/sub 4/- systems and of model clusters HOX(OH)/sub 3/ and HOXO/sub 3/ for X = Si and Ti. The calculation results showed that the CNDO/2M scheme is well-suited for qualitative quantum-chemical analysis of intermediate para- and diamagnetic oxygen containing complexes involved in heterogeneous processes catalyzed by TM oxides.

  2. Semiempirical model for nanoscale device simulations

    DEFF Research Database (Denmark)

    Stokbro, Kurt; Petersen, Dan Erik; Smidstrup, Søren

    2010-01-01

    We present a semiempirical model for calculating electron transport in atomic-scale devices. The model is an extension of the extended Hückel method with a self-consistent Hartree potential that models the effect of an external bias and corresponding charge rearrangements in the device. It is also...... possible to include the effect of external gate potentials and continuum dielectric regions in the device. The model is used to study the electron transport through an organic molecule between gold surfaces, and it is demonstrated that the results are in closer agreement with experiments than ab initio...

  3. Semi-empirical simulation of thermoluminescent response under different filter geometries

    International Nuclear Information System (INIS)

    Shammas, Gabriel Issa Jabra

    2006-01-01

    Many thermoluminescent materials has been developed and used for photon personal dosimetry but no one has all desired characteristics alone. These characteristics include robustness, high sensitivity, energy photon independence, large range of photon energy detection, good reproducibility, small fading and simple glow curve with peaks above 150 deg C. Calcium Sulfate Dysprosium doped (CaSO 4 :Dy) phosphor Thermoluminescent Dosimeter (TLD) has been used by many laboratories, mainly in Brazil and India. Another interesting phosphor is Calcium Fluoride (CaF 2 ). These phosphor advantages begin to be more required and its disadvantages have became more apparent, in a global market more and more competitive. These phosphors are used in environmental and area monitoring, once they present more sensibility than other phosphors, like LiF:Mg. Theirs mainly disadvantage is a strong energetic dependence response, which must be corrected for theirs application in the field, where photon radiation is unknown a priori. An interesting way do make this correction in orthogonal incidence of the radiation on the phosphor is to interject a plane leaked filter between the beam and the phosphor. In order to reduce the energetic dependence on any incidence angle, reducing the field dose measurement uncertainty too, this work presents a simulation study on spherical filter geometries. It was simulated photon irradiations with Gamma rays of 60 Co and x-rays of 33; 48 and 118 keV, on many incidence angles from zero to ninety degrees. These semi-empirical computational simulations using finite differences in three dimensions were done in spherical coordinates. The results pointed out the best filter thicknesses and widths, in order to optimize the correction on energetic dependence. (author)

  4. How update schemes influence crowd simulations

    International Nuclear Information System (INIS)

    Seitz, Michael J; Köster, Gerta

    2014-01-01

    Time discretization is a key modeling aspect of dynamic computer simulations. In current pedestrian motion models based on discrete events, e.g. cellular automata and the Optimal Steps Model, fixed-order sequential updates and shuffle updates are prevalent. We propose to use event-driven updates that process events in the order they occur, and thus better match natural movement. In addition, we present a parallel update with collision detection and resolution for situations where computational speed is crucial. Two simulation studies serve to demonstrate the practical impact of the choice of update scheme. Not only do density-speed relations differ, but there is a statistically significant effect on evacuation times. Fixed-order sequential and random shuffle updates with a short update period come close to event-driven updates. The parallel update scheme overestimates evacuation times. All schemes can be employed for arbitrary simulation models with discrete events, such as car traffic or animal behavior. (paper)

  5. Efficient Scheme for Chemical Flooding Simulation

    Directory of Open Access Journals (Sweden)

    Braconnier Benjamin

    2014-07-01

    Full Text Available In this paper, we investigate an efficient implicit scheme for the numerical simulation of chemical enhanced oil recovery technique for oil fields. For the sake of brevity, we only focus on flows with polymer to describe the physical and numerical models. In this framework, we consider a black oil model upgraded with the polymer modeling. We assume the polymer only transported in the water phase or adsorbed on the rock following a Langmuir isotherm. The polymer reduces the water phase mobility which can change drastically the behavior of water oil interfaces. Then, we propose a fractional step technique to resolve implicitly the system. The first step is devoted to the resolution of the black oil subsystem and the second to the polymer mass conservation. In such a way, jacobian matrices coming from the implicit formulation have a moderate size and preserve solvers efficiency. Nevertheless, the coupling between the black-oil subsystem and the polymer is not fully resolved. For efficiency and accuracy comparison, we propose an explicit scheme for the polymer for which large time step is prohibited due to its CFL (Courant-Friedrichs-Levy criterion and consequently approximates accurately the coupling. Numerical experiments with polymer are simulated : a core flood, a 5-spot reservoir with surfactant and ions and a 3D real case. Comparisons are performed between the polymer explicit and implicit scheme. They prove that our polymer implicit scheme is efficient, robust and resolves accurately the coupling physics. The development and the simulations have been performed with the software PumaFlow [PumaFlow (2013 Reference manual, release V600, Beicip Franlab].

  6. A survey of Strong Convergent Schemes for the Simulation of ...

    African Journals Online (AJOL)

    We considered strong convergent stochastic schemes for the simulation of stochastic differential equations. The stochastic Taylor's expansion, which is the main tool used for the derivation of strong convergent schemes; the Euler Maruyama, Milstein scheme, stochastic multistep schemes, Implicit and Explicit schemes were ...

  7. A numerical relativity scheme for cosmological simulations

    Science.gov (United States)

    Daverio, David; Dirian, Yves; Mitsou, Ermis

    2017-12-01

    Cosmological simulations involving the fully covariant gravitational dynamics may prove relevant in understanding relativistic/non-linear features and, therefore, in taking better advantage of the upcoming large scale structure survey data. We propose a new 3  +  1 integration scheme for general relativity in the case where the matter sector contains a minimally-coupled perfect fluid field. The original feature is that we completely eliminate the fluid components through the constraint equations, thus remaining with a set of unconstrained evolution equations for the rest of the fields. This procedure does not constrain the lapse function and shift vector, so it holds in arbitrary gauge and also works for arbitrary equation of state. An important advantage of this scheme is that it allows one to define and pass an adaptation of the robustness test to the cosmological context, at least in the case of pressureless perfect fluid matter, which is the relevant one for late-time cosmology.

  8. NUMERICAL SIMULATION OF CAVITY FLOW AND FLOW OVER AIRCRAFT COMPARTMENT USING SEMI-EMPIRICAL TURBULENCE MODELS

    Directory of Open Access Journals (Sweden)

    2016-01-01

    Full Text Available The article is devoted to the validation and application of CFD code for turbulent flows. Two-dimensional un- steady flows in the cavities and compartments and three-dimensional flow in the compartment of complex geometry have been considered. Two turbulence parameter oriented models are used.Numerical simulation of unsteady transonic flow (Mоо=0.74 in a narrow channel with a cavity inside has been conducted. The dependence of the static pressure on time at fixed points in space has been obtained. The fast Fourier trans- form has been applied for processing data of static pressure. The difference of 6-10% between the numerical and experi-mental data has been obtained.The computations of unsteady transonic cavity flow with Mach number Mоо=0.85 have been performed. Low fre- quency oscillations of the static pressure in several fixed points in space have been obtained. Power spectrum of oscilla- tions at the center of the cavity is compared with experimental data and Rossiter modes. An acceptable agreement between experimental and computed data has been achieved. The influence of geometrical factors on the frequency characteristics of the flow has been investigated. For this purpose two round flaps have been added to the cavity. The most low-frequency oscillation modes changed by the presence of the flaps. The first mode was gone, the second mode amplitude decreased and the third mode amplitude significantly decreased. The changes in height of protruding part of the geometry to the external flow have led to changes in pressure pulsation amplitude without changing the frequency. The spectral functions obtained while using the two considered models of turbulence have been compared for this case. It is found that the frequency values are only slightly different; the main difference is present at the amplitude of pulsations.The effect of deflection of flat flap on the non-stationary subsonic flow parameters in a cylindrical body with an inner

  9. Molecular models of zinc phthalocyanines: semi-empirical molecular orbital computations and physicochemical properties studied by molecular mechanics simulations

    International Nuclear Information System (INIS)

    Gantchev, Tsvetan G.; van Lier, Johan E.; Hunting, Darel J.

    2005-01-01

    To build 3D-molecular models of Zinc-phthalocyanines (ZnPc) and to study their diverse chemical and photosensitization properties, we performed quantum mechanical molecular orbital (MO) semi-empirical (AM1) computations of the ground, excited singlet and triplet states as well as free radical (ionic) species. RHF and UHF (open shell) geometry optimizations led to near-perfect symmetrical ZnPc. Predicted ionization potentials (IP), electron affinities (EA) and lowest electronic transitions of ZnPc are in good agreement with the published experimental and theoretical data. The computation-derived D 4h /D 2h -symmetry 3D-structures of ground and excited states and free radicals of ZnPc, together with the frontier orbital energies and Mulliken electron population analysis enabled us to build robust molecular models. These models were used to predict important chemical-reactivity entities such as global electronegativity (χ), hardness (η) and local softness based on Fukui-functions analysis. Examples of molecular mechanics (MM) applications of the 3D-molecular models are presented as approaches to evaluate solvation free energy (ΔG 0 ) solv and to estimate ground- and excited- state oxidation/reduction potentials as well as intermolecular interactions and stability of ground and excited state dimers (exciplexes) and radical ion-pairs

  10. Simulating deep convection with a shallow convection scheme

    Directory of Open Access Journals (Sweden)

    C. Hohenegger

    2011-10-01

    Full Text Available Convective processes profoundly affect the global water and energy balance of our planet but remain a challenge for global climate modeling. Here we develop and investigate the suitability of a unified convection scheme, capable of handling both shallow and deep convection, to simulate cases of tropical oceanic convection, mid-latitude continental convection, and maritime shallow convection. To that aim, we employ large-eddy simulations (LES as a benchmark to test and refine a unified convection scheme implemented in the Single-column Community Atmosphere Model (SCAM. Our approach is motivated by previous cloud-resolving modeling studies, which have documented the gradual transition between shallow and deep convection and its possible importance for the simulated precipitation diurnal cycle.

    Analysis of the LES reveals that differences between shallow and deep convection, regarding cloud-base properties as well as entrainment/detrainment rates, can be related to the evaporation of precipitation. Parameterizing such effects and accordingly modifying the University of Washington shallow convection scheme, it is found that the new unified scheme can represent both shallow and deep convection as well as tropical and mid-latitude continental convection. Compared to the default SCAM version, the new scheme especially improves relative humidity, cloud cover and mass flux profiles. The new unified scheme also removes the well-known too early onset and peak of convective precipitation over mid-latitude continental areas.

  11. A simple language to script and simulate breeding schemes: the breeding scheme language

    Science.gov (United States)

    It is difficult for plant breeders to determine an optimal breeding strategy given that the problem involves many factors, such as target trait genetic architecture and breeding resource availability. There are many possible breeding schemes for each breeding program. Although simulation study may b...

  12. Parallel of semi-empirical results simulated by MCNP of X-ray spectra with a semiconductor

    International Nuclear Information System (INIS)

    Santos, L.R.; Vivolo, V.; Potiens, M.P.A.; Navarro, M.V.T.; Santos, W.S.

    2016-01-01

    The aim of this study was to use the MCNPX radiation transport code to simulate X-ray spectra generated by a constant voltage system in a CdTe semiconductor detector. As part of the validation process, we obtained a series of experimental spectra. Comparatively, in all cases there is a good correlation between the two spectra. There were no statistically significant differences between the experimental results with the simulated. (author)

  13. Reliable lateral and vertical manipulations of a single Cu adatom on a Cu(111) surface with multi-atom apex tip: semiempirical and first-principles simulations

    International Nuclear Information System (INIS)

    Xie Yiqun; Liu Qingwei; Zhang Peng; Wang Songyou; Li Yufen; Gan Fuxi; Zhuang Jun; Zhang Wenqing; Zhuang Min

    2008-01-01

    We study the reliability of the lateral manipulation of a single Cu adatom on a Cu(111) surface with single-atom, dimer and trimer apex tips using both semiempirical and first-principles simulations. The dependence of the manipulation reliability on tip height is investigated. For the single-atom apex tip the manipulation reliability increases monotonically with decreasing tip height. For the dimer and trimer apex tips the manipulation reliability is greatly improved compared to that for the single-atom apex tip over a certain tip-height range. Two kinds of mechanism are found responsible for this improvement. One is the so-called enhanced interaction mechanism in which the lateral tip-adatom interaction in the manipulation direction is improved. The other is the suspended atom mechanism in which the relative lateral trapping ability of the tip is improved due to the strong vertical attraction of the tip on the adatom. Both mechanisms occur in the manipulations with the trimer apex tip, while in those with the dimer apex tip only the former is effective. Moreover, we present a method to realize reversible vertical manipulation of a single atom on a Cu(111) surface with the trimer apex tip, based on its strong vertical and lateral attraction on the adatom

  14. Constraining Stochastic Parametrisation Schemes Using High-Resolution Model Simulations

    Science.gov (United States)

    Christensen, H. M.; Dawson, A.; Palmer, T.

    2017-12-01

    Stochastic parametrisations are used in weather and climate models as a physically motivated way to represent model error due to unresolved processes. Designing new stochastic schemes has been the target of much innovative research over the last decade. While a focus has been on developing physically motivated approaches, many successful stochastic parametrisation schemes are very simple, such as the European Centre for Medium-Range Weather Forecasts (ECMWF) multiplicative scheme `Stochastically Perturbed Parametrisation Tendencies' (SPPT). The SPPT scheme improves the skill of probabilistic weather and seasonal forecasts, and so is widely used. However, little work has focused on assessing the physical basis of the SPPT scheme. We address this matter by using high-resolution model simulations to explicitly measure the `error' in the parametrised tendency that SPPT seeks to represent. The high resolution simulations are first coarse-grained to the desired forecast model resolution before they are used to produce initial conditions and forcing data needed to drive the ECMWF Single Column Model (SCM). By comparing SCM forecast tendencies with the evolution of the high resolution model, we can measure the `error' in the forecast tendencies. In this way, we provide justification for the multiplicative nature of SPPT, and for the temporal and spatial scales of the stochastic perturbations. However, we also identify issues with the SPPT scheme. It is therefore hoped these measurements will improve both holistic and process based approaches to stochastic parametrisation. Figure caption: Instantaneous snapshot of the optimal SPPT stochastic perturbation, derived by comparing high-resolution simulations with a low resolution forecast model.

  15. Semi-empirical simulation of thermoluminescent response under different filter geometries; Simulacao semi-empirica da resposta termoluminescente sob diferentes geometrias de filtro

    Energy Technology Data Exchange (ETDEWEB)

    Shammas, Gabriel Issa Jabra

    2006-07-01

    Many thermoluminescent materials has been developed and used for photon personal dosimetry but no one has all desired characteristics alone. These characteristics include robustness, high sensitivity, energy photon independence, large range of photon energy detection, good reproducibility, small fading and simple glow curve with peaks above 150 deg C. Calcium Sulfate Dysprosium doped (CaSO{sub 4}:Dy) phosphor Thermoluminescent Dosimeter (TLD) has been used by many laboratories, mainly in Brazil and India. Another interesting phosphor is Calcium Fluoride (CaF{sub 2}). These phosphor advantages begin to be more required and its disadvantages have became more apparent, in a global market more and more competitive. These phosphors are used in environmental and area monitoring, once they present more sensibility than other phosphors, like LiF:Mg. Theirs mainly disadvantage is a strong energetic dependence response, which must be corrected for theirs application in the field, where photon radiation is unknown a priori. An interesting way do make this correction in orthogonal incidence of the radiation on the phosphor is to interject a plane leaked filter between the beam and the phosphor. In order to reduce the energetic dependence on any incidence angle, reducing the field dose measurement uncertainty too, this work presents a simulation study on spherical filter geometries. It was simulated photon irradiations with Gamma rays of {sup 60}Co and x-rays of 33; 48 and 118 keV, on many incidence angles from zero to ninety degrees. These semi-empirical computational simulations using finite differences in three dimensions were done in spherical coordinates. The results pointed out the best filter thicknesses and widths, in order to optimize the correction on energetic dependence. (author)

  16. AN ADVANCED LEAKAGE SCHEME FOR NEUTRINO TREATMENT IN ASTROPHYSICAL SIMULATIONS

    Energy Technology Data Exchange (ETDEWEB)

    Perego, A. [Institut für Kernphysik, Technische Universität Darmstadt, Schlossgartenstraße 2, D-64289 Darmstadt (Germany); Cabezón, R. M. [Physics Department, University of Basel, Klingelbergstrasse 82, CH-4056 Basel (Switzerland); Käppeli, R., E-mail: albino.perego@physik.tu-darmstadt.de [Seminar for Applied Mathematics, ETH Zürich, Rämistrasse 101, 8092 Zürich (Switzerland)

    2016-04-15

    We present an Advanced Spectral Leakage (ASL) scheme to model neutrinos in the context of core-collapse supernovae (CCSNe) and compact binary mergers. Based on previous gray leakage schemes, the ASL scheme computes the neutrino cooling rates by interpolating local production and diffusion rates (relevant in optically thin and thick regimes, respectively) separately for discretized values of the neutrino energy. Neutrino trapped components are also modeled, based on equilibrium and timescale arguments. The better accuracy achieved by the spectral treatment allows a more reliable computation of neutrino heating rates in optically thin conditions. The scheme has been calibrated and tested against Boltzmann transport in the context of Newtonian spherically symmetric models of CCSNe. ASL shows a very good qualitative and a partial quantitative agreement for key quantities from collapse to a few hundreds of milliseconds after core bounce. We have proved the adaptability and flexibility of our ASL scheme, coupling it to an axisymmetric Eulerian and to a three-dimensional smoothed particle hydrodynamics code to simulate core collapse. Therefore, the neutrino treatment presented here is ideal for large parameter-space explorations, parametric studies, high-resolution tests, code developments, and long-term modeling of asymmetric configurations, where more detailed neutrino treatments are not available or are currently computationally too expensive.

  17. Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes

    International Nuclear Information System (INIS)

    Guzman, Horacio V.; Junghans, Christoph; Kremer, Kurt; Stuehn, Torsten

    2017-01-01

    Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a permanent development of new simulation methods and optimization algorithms. In computational terms, those methods require parallelization schemes that make a productive use of computational resources for each simulation and from its genesis. Here, we introduce the heterogeneous domain decomposition approach, which is a combination of an heterogeneity-sensitive spatial domain decomposition with an a priori rearrangement of subdomain walls. Within this approach and paper, the theoretical modeling and scaling laws for the force computation time are proposed and studied as a function of the number of particles and the spatial resolution ratio. We also show the new approach capabilities, by comparing it to both static domain decomposition algorithms and dynamic load-balancing schemes. Specifically, two representative molecular systems have been simulated and compared to the heterogeneous domain decomposition proposed in this work. Finally, these two systems comprise an adaptive resolution simulation of a biomolecule solvated in water and a phase-separated binary Lennard-Jones fluid.

  18. Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes

    Science.gov (United States)

    Guzman, Horacio V.; Junghans, Christoph; Kremer, Kurt; Stuehn, Torsten

    2017-11-01

    Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a permanent development of new simulation methods and optimization algorithms. In computational terms, those methods require parallelization schemes that make a productive use of computational resources for each simulation and from its genesis. Here, we introduce the heterogeneous domain decomposition approach, which is a combination of an heterogeneity-sensitive spatial domain decomposition with an a priori rearrangement of subdomain walls. Within this approach, the theoretical modeling and scaling laws for the force computation time are proposed and studied as a function of the number of particles and the spatial resolution ratio. We also show the new approach capabilities, by comparing it to both static domain decomposition algorithms and dynamic load-balancing schemes. Specifically, two representative molecular systems have been simulated and compared to the heterogeneous domain decomposition proposed in this work. These two systems comprise an adaptive resolution simulation of a biomolecule solvated in water and a phase-separated binary Lennard-Jones fluid.

  19. A CALCULATION OF SEMI-EMPIRICAL ONE-ELECTRON WAVE FUNCTIONS FOR MULTI-ELECTRON ATOMS USED FOR ELEMENTARY PROCESS SIMULATION IN NONLOCAL PLASMA

    Directory of Open Access Journals (Sweden)

    M. V. Tchernycheva

    2017-01-01

    Full Text Available Subject of Research. The paper deals with development outcomes for creation method of one-electron wave functions of complex atoms, relatively simple, symmetrical for all atom electrons and free from hard computations. The accuracy and resource intensity of the approach are focused on systematic calculations of cross sections and rate constants of elementary processes of inelastic collisions of atoms or molecules with electrons (ionization, excitation, excitation transfer, and others. Method. The method is based on a set of two iterative processes. At the first iteration step the Schrödinger equation was solved numerically for the radial parts of the electron wave functions in the potential of the atomic core self-consistent field. At the second iteration step the new approximationfor the atomic core field is created that uses found solutions for all one-electron wave functions. The solution optimization for described multiparameter problem is achieved by the use of genetic algorithm. The suitability of the developed method was verified by comparing the calculation results with numerous data on the energies of atoms in the ground and excited states. Main Results. We have created the run-time version of the program for creation of sets of one-electron wave functions and calculation of the cross sections and constants of collisional transition rates in the first Born approximation. The priori available information about binding energies of the electrons for any many-particle system for creation of semi-empirical refined solutions for the one-electron wave functions can be considered at any step of this procedure. Practical Relevance. The proposed solution enables a simple and rapid preparation of input data for the numerical simulation of nonlocal gas discharge plasma. The approach is focused on the calculation of discharges in complex gas mixtures requiring inclusion in the model of a large number of elementary collisional and radiation

  20. A new scheme for ATLAS trigger simulation using legacy code

    International Nuclear Information System (INIS)

    Galster, Gorm; Stelzer, Joerg; Wiedenmann, Werner

    2014-01-01

    Analyses at the LHC which search for rare physics processes or determine with high precision Standard Model parameters require accurate simulations of the detector response and the event selection processes. The accurate determination of the trigger response is crucial for the determination of overall selection efficiencies and signal sensitivities. For the generation and the reconstruction of simulated event data, the most recent software releases are usually used to ensure the best agreement between simulated data and real data. For the simulation of the trigger selection process, however, ideally the same software release that was deployed when the real data were taken should be used. This potentially requires running software dating many years back. Having a strategy for running old software in a modern environment thus becomes essential when data simulated for past years start to present a sizable fraction of the total. We examined the requirements and possibilities for such a simulation scheme within the ATLAS software framework and successfully implemented a proof-of-concept simulation chain. One of the greatest challenges was the choice of a data format which promises long term compatibility with old and new software releases. Over the time periods envisaged, data format incompatibilities are also likely to emerge in databases and other external support services. Software availability may become an issue, when e.g. the support for the underlying operating system might stop. In this paper we present the encountered problems and developed solutions, and discuss proposals for future development. Some ideas reach beyond the retrospective trigger simulation scheme in ATLAS as they also touch more generally aspects of data preservation.

  1. An adaptive nonlinear solution scheme for reservoir simulation

    Energy Technology Data Exchange (ETDEWEB)

    Lett, G.S. [Scientific Software - Intercomp, Inc., Denver, CO (United States)

    1996-12-31

    Numerical reservoir simulation involves solving large, nonlinear systems of PDE with strongly discontinuous coefficients. Because of the large demands on computer memory and CPU, most users must perform simulations on very coarse grids. The average properties of the fluids and rocks must be estimated on these grids. These coarse grid {open_quotes}effective{close_quotes} properties are costly to determine, and risky to use, since their optimal values depend on the fluid flow being simulated. Thus, they must be found by trial-and-error techniques, and the more coarse the grid, the poorer the results. This paper describes a numerical reservoir simulator which accepts fine scale properties and automatically generates multiple levels of coarse grid rock and fluid properties. The fine grid properties and the coarse grid simulation results are used to estimate discretization errors with multilevel error expansions. These expansions are local, and identify areas requiring local grid refinement. These refinements are added adoptively by the simulator, and the resulting composite grid equations are solved by a nonlinear Fast Adaptive Composite (FAC) Grid method, with a damped Newton algorithm being used on each local grid. The nonsymmetric linear system of equations resulting from Newton`s method are in turn solved by a preconditioned Conjugate Gradients-like algorithm. The scheme is demonstrated by performing fine and coarse grid simulations of several multiphase reservoirs from around the world.

  2. An efficient numerical scheme for the simulation of parallel-plate active magnetic regenerators

    DEFF Research Database (Denmark)

    Torregrosa-Jaime, Bárbara; Corberán, José M.; Payá, Jorge

    2015-01-01

    A one-dimensional model of a parallel-plate active magnetic regenerator (AMR) is presented in this work. The model is based on an efficient numerical scheme which has been developed after analysing the heat transfer mechanisms in the regenerator bed. The new finite difference scheme optimally com...... to the fully implicit scheme, the proposed scheme achieves more accurate results, prevents numerical errors and requires less computational effort. In AMR simulations the new scheme can reduce the computational time by 88%....

  3. Impact of different parameterization schemes on simulation of mesoscale convective system over south-east India

    Science.gov (United States)

    Madhulatha, A.; Rajeevan, M.

    2018-02-01

    Main objective of the present paper is to examine the role of various parameterization schemes in simulating the evolution of mesoscale convective system (MCS) occurred over south-east India. Using the Weather Research and Forecasting (WRF) model, numerical experiments are conducted by considering various planetary boundary layer, microphysics, and cumulus parameterization schemes. Performances of different schemes are evaluated by examining boundary layer, reflectivity, and precipitation features of MCS using ground-based and satellite observations. Among various physical parameterization schemes, Mellor-Yamada-Janjic (MYJ) boundary layer scheme is able to produce deep boundary layer height by simulating warm temperatures necessary for storm initiation; Thompson (THM) microphysics scheme is capable to simulate the reflectivity by reasonable distribution of different hydrometeors during various stages of system; Betts-Miller-Janjic (BMJ) cumulus scheme is able to capture the precipitation by proper representation of convective instability associated with MCS. Present analysis suggests that MYJ, a local turbulent kinetic energy boundary layer scheme, which accounts strong vertical mixing; THM, a six-class hybrid moment microphysics scheme, which considers number concentration along with mixing ratio of rain hydrometeors; and BMJ, a closure cumulus scheme, which adjusts thermodynamic profiles based on climatological profiles might have contributed for better performance of respective model simulations. Numerical simulation carried out using the above combination of schemes is able to capture storm initiation, propagation, surface variations, thermodynamic structure, and precipitation features reasonably well. This study clearly demonstrates that the simulation of MCS characteristics is highly sensitive to the choice of parameterization schemes.

  4. Application and Study of Precipitation Schemes in Weather Simulation in Summer and Winter over China

    Institute of Scientific and Technical Information of China (English)

    XU Guoqiang; WAN Qilin; HUANG Liping; XUE Jishan; CHEN Dehui

    2006-01-01

    Through simulation of summer and winter precipitation cases in China, the cloud precipitation schemes of model were examined. Results indicate that it is discrepant between convective precipitation simulated by the Kain-Fritsch (KF) scheme and Betts-Miller (BM) scheme in summer, the former scheme is better than the latter in this case. The ambient atmosphere may be varied by different convective schemes. The air is wetter and the updraft is stronger in the KF scheme than in the BM scheme, which can induce the more grid scale precipitation in the KF scheme, i.e., the different cumulus schemes may have the different and important effect on the grid scale precipitation. However, there is almost no convective rain in winter in northern China, so the effect of cumulus precipitation on the grid scale precipitation can be disregarded.Therefore, the gird scale precipitation is primary in the winter of northern China.

  5. ADAM: A computer program to simulate selective-breeding schemes for animals

    DEFF Research Database (Denmark)

    Pedersen, L D; Sørensen, A C; Henryon, M

    2009-01-01

    ADAM is a computer program that models selective breeding schemes for animals using stochastic simulation. The program simulates a population of animals and traces the genetic changes in the population under different selective breeding scenarios. It caters to different population structures......, genetic models, selection strategies, and mating designs. ADAM can be used to evaluate breeding schemes and generate genetic data to test statistical tools...

  6. Explicit TE/TM scheme for particle beam simulations

    International Nuclear Information System (INIS)

    Dohlus, M.; Zagorodnov, I.

    2008-10-01

    In this paper we propose an explicit two-level conservative scheme based on a TE/TM like splitting of the field components in time. Its dispersion properties are adjusted to accelerator problems. It is simpler and faster than the implicit version. It does not have dispersion in the longitudinal direction and the dispersion properties in the transversal plane are improved. The explicit character of the new scheme allows a uniformly stable conformal method without iterations and the scheme can be parallelized easily. It assures energy and charge conservation. A version of this explicit scheme for rotationally symmetric structures is free from the progressive time step reducing for higher order azimuthal modes as it takes place for Yee's explicit method used in the most popular electrodynamics codes. (orig.)

  7. Comparison of three ice cloud optical schemes in climate simulations with community atmospheric model version 5

    Science.gov (United States)

    Zhao, Wenjie; Peng, Yiran; Wang, Bin; Yi, Bingqi; Lin, Yanluan; Li, Jiangnan

    2018-05-01

    A newly implemented Baum-Yang scheme for simulating ice cloud optical properties is compared with existing schemes (Mitchell and Fu schemes) in a standalone radiative transfer model and in the global climate model (GCM) Community Atmospheric Model Version 5 (CAM5). This study systematically analyzes the effect of different ice cloud optical schemes on global radiation and climate by a series of simulations with a simplified standalone radiative transfer model, atmospheric GCM CAM5, and a comprehensive coupled climate model. Results from the standalone radiative model show that Baum-Yang scheme yields generally weaker effects of ice cloud on temperature profiles both in shortwave and longwave spectrum. CAM5 simulations indicate that Baum-Yang scheme in place of Mitchell/Fu scheme tends to cool the upper atmosphere and strengthen the thermodynamic instability in low- and mid-latitudes, which could intensify the Hadley circulation and dehydrate the subtropics. When CAM5 is coupled with a slab ocean model to include simplified air-sea interaction, reduced downward longwave flux to surface in Baum-Yang scheme mitigates ice-albedo feedback in the Arctic as well as water vapor and cloud feedbacks in low- and mid-latitudes, resulting in an overall temperature decrease by 3.0/1.4 °C globally compared with Mitchell/Fu schemes. Radiative effect and climate feedback of the three ice cloud optical schemes documented in this study can be referred for future improvements on ice cloud simulation in CAM5.

  8. A MODIFIED CUMULUS PARAMETERIZATION SCHEME AND ITS APPLICATION IN THE SIMULATIONS OF THE HEAVY PRECIPITATION CASES

    Institute of Scientific and Technical Information of China (English)

    PING Fan; TANG Xi-ba; YIN Lei

    2016-01-01

    According to the characteristics of organized cumulus convective precipitation in China,a cumulus parameterization scheme suitable for describing the organized convective precipitation in East Asia is presented and modified.The Kain-Fristch scheme is chosen as the scheme to be modified based on analyses and comparisons of simulated precipitation in East Asia by several commonly-used mesoscale parameterization schemes.A key dynamic parameter to dynamically control the cumulus parameterization is then proposed to improve the Kain-Fristch scheme.Numerical simulations of a typhoon case and a Mei-yu front rainfall case are carried out with the improved scheme,and the results show that the improved version performs better than the original in simulating the track and intensity of the typhoons,as well as the distribution of Mei-yu front precipitation.

  9. A Generalized Weight-Based Particle-In-Cell Simulation Scheme

    International Nuclear Information System (INIS)

    Lee, W.W.; Jenkins, T.G.; Ethier, S.

    2010-01-01

    A generalized weight-based particle simulation scheme suitable for simulating magnetized plasmas, where the zeroth-order inhomogeneity is important, is presented. The scheme is an extension of the perturbative simulation schemes developed earlier for particle-in-cell (PIC) simulations. The new scheme is designed to simulate both the perturbed distribution ((delta)f) and the full distribution (full-F) within the same code. The development is based on the concept of multiscale expansion, which separates the scale lengths of the background inhomogeneity from those associated with the perturbed distributions. The potential advantage for such an arrangement is to minimize the particle noise by using (delta)f in the linear stage stage of the simulation, while retaining the flexibility of a full-F capability in the fully nonlinear stage of the development when signals associated with plasma turbulence are at a much higher level than those from the intrinsic particle noise.

  10. Modeling and Simulation of Downlink Subcarrier Allocation Schemes in LTE

    DEFF Research Database (Denmark)

    Popovska Avramova, Andrijana; Yan, Ying; Dittmann, Lars

    2012-01-01

    The efficient utilization of the air interface in the LTE standard is achieved through a combination of subcarrier allocation schemes, adaptive modulation and coding, and transmission power allotment. The scheduler in the base station has a major role in achieving the required QoS and the overall...

  11. A semi-empirical two phase model for rocks

    International Nuclear Information System (INIS)

    Fogel, M.B.

    1993-01-01

    This article presents data from an experiment simulating a spherically symmetric tamped nuclear explosion. A semi-empirical two-phase model of the measured response in tuff is presented. A comparison is made of the computed peak stress and velocity versus scaled range and that measured on several recent tuff events

  12. Multi-grid Beam and Warming scheme for the simulation of unsteady ...

    African Journals Online (AJOL)

    In this paper, a multi-grid algorithm is applied to a large-scale block matrix that is produced from a Beam and Warming scheme. The Beam and Warming scheme is used in the simulation of unsteady flow in an open channel. The Gauss-Seidel block-wise iteration method is used for a smoothing process with a few iterations.

  13. Plasma simulation with the Differential Algebraic Cubic Interpolated Propagation scheme

    Energy Technology Data Exchange (ETDEWEB)

    Utsumi, Takayuki [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1998-03-01

    A computer code based on the Differential Algebraic Cubic Interpolated Propagation scheme has been developed for the numerical solution of the Boltzmann equation for a one-dimensional plasma with immobile ions. The scheme advects the distribution function and its first derivatives in the phase space for one time step by using a numerical integration method for ordinary differential equations, and reconstructs the profile in phase space by using a cubic polynomial within a grid cell. The method gives stable and accurate results, and is efficient. It is successfully applied to a number of equations; the Vlasov equation, the Boltzmann equation with the Fokker-Planck or the Bhatnagar-Gross-Krook (BGK) collision term and the relativistic Vlasov equation. The method can be generalized in a straightforward way to treat cases such as problems with nonperiodic boundary conditions and higher dimensional problems. (author)

  14. Modeling and Simulation of Handover Scheme in Integrated EPON-WiMAX Networks

    DEFF Research Database (Denmark)

    Yan, Ying; Dittmann, Lars

    2011-01-01

    In this paper, we tackle the seamless handover problem in integrated optical wireless networks. Our model applies for the convergence network of EPON and WiMAX and a mobilityaware signaling protocol is proposed. The proposed handover scheme, Integrated Mobility Management Scheme (IMMS), is assisted...... by enhancing the traditional MPCP signaling protocol, which cooperatively collects mobility information from the front-end wireless network and makes centralized bandwidth allocation decisions in the backhaul optical network. The integrated network architecture and the joint handover scheme are simulated using...... OPNET modeler. Results show validation of the protocol, i.e., integrated handover scheme gains better network performances....

  15. A user-driven treadmill control scheme for simulating overground locomotion.

    Science.gov (United States)

    Kim, Jonghyun; Stanley, Christopher J; Curatalo, Lindsey A; Park, Hyung-Soon

    2012-01-01

    Treadmill-based locomotor training should simulate overground walking as closely as possible for optimal skill transfer. The constant speed of a standard treadmill encourages automaticity rather than engagement and fails to simulate the variable speeds encountered during real-world walking. To address this limitation, this paper proposes a user-driven treadmill velocity control scheme that allows the user to experience natural fluctuations in walking velocity with minimal unwanted inertial force due to acceleration/deceleration of the treadmill belt. A smart estimation limiter in the scheme effectively attenuates the inertial force during velocity changes. The proposed scheme requires measurement of pelvic and swing foot motions, and is developed for a treadmill of typical belt length (1.5 m). The proposed scheme is quantitatively evaluated here with four healthy subjects by comparing it with the most advanced control scheme identified in the literature.

  16. Application of the symplectic finite-difference time-domain scheme to electromagnetic simulation

    International Nuclear Information System (INIS)

    Sha, Wei; Huang, Zhixiang; Wu, Xianliang; Chen, Mingsheng

    2007-01-01

    An explicit fourth-order finite-difference time-domain (FDTD) scheme using the symplectic integrator is applied to electromagnetic simulation. A feasible numerical implementation of the symplectic FDTD (SFDTD) scheme is specified. In particular, new strategies for the air-dielectric interface treatment and the near-to-far-field (NFF) transformation are presented. By using the SFDTD scheme, both the radiation and the scattering of three-dimensional objects are computed. Furthermore, the energy-conserving characteristic hold for the SFDTD scheme is verified under long-term simulation. Numerical results suggest that the SFDTD scheme is more efficient than the traditional FDTD method and other high-order methods, and can save computational resources

  17. Universal block diagram based modeling and simulation schemes for fractional-order control systems.

    Science.gov (United States)

    Bai, Lu; Xue, Dingyü

    2017-05-08

    Universal block diagram based schemes are proposed for modeling and simulating the fractional-order control systems in this paper. A fractional operator block in Simulink is designed to evaluate the fractional-order derivative and integral. Based on the block, the fractional-order control systems with zero initial conditions can be modeled conveniently. For modeling the system with nonzero initial conditions, the auxiliary signal is constructed in the compensation scheme. Since the compensation scheme is very complicated, therefore the integrator chain scheme is further proposed to simplify the modeling procedures. The accuracy and effectiveness of the schemes are assessed in the examples, the computation results testify the block diagram scheme is efficient for all Caputo fractional-order ordinary differential equations (FODEs) of any complexity, including the implicit Caputo FODEs. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

  18. Speeding up Monte Carlo molecular simulation by a non-conservative early rejection scheme

    KAUST Repository

    Kadoura, Ahmad Salim

    2015-04-23

    Monte Carlo (MC) molecular simulation describes fluid systems with rich information, and it is capable of predicting many fluid properties of engineering interest. In general, it is more accurate and representative than equations of state. On the other hand, it requires much more computational effort and simulation time. For that purpose, several techniques have been developed in order to speed up MC molecular simulations while preserving their precision. In particular, early rejection schemes are capable of reducing computational cost by reaching the rejection decision for the undesired MC trials at an earlier stage in comparison to the conventional scheme. In a recent work, we have introduced a ‘conservative’ early rejection scheme as a method to accelerate MC simulations while producing exactly the same results as the conventional algorithm. In this paper, we introduce a ‘non-conservative’ early rejection scheme, which is much faster than the conservative scheme, yet it preserves the precision of the method. The proposed scheme is tested for systems of structureless Lennard-Jones particles in both canonical and NVT-Gibbs ensembles. Numerical experiments were conducted at several thermodynamic conditions for different number of particles. Results show that at certain thermodynamic conditions, the non-conservative method is capable of doubling the speed of the MC molecular simulations in both canonical and NVT-Gibbs ensembles. © 2015 Taylor & Francis

  19. Intercomparison of Martian Lower Atmosphere Simulated Using Different Planetary Boundary Layer Parameterization Schemes

    Science.gov (United States)

    Natarajan, Murali; Fairlie, T. Duncan; Dwyer Cianciolo, Alicia; Smith, Michael D.

    2015-01-01

    We use the mesoscale modeling capability of Mars Weather Research and Forecasting (MarsWRF) model to study the sensitivity of the simulated Martian lower atmosphere to differences in the parameterization of the planetary boundary layer (PBL). Characterization of the Martian atmosphere and realistic representation of processes such as mixing of tracers like dust depend on how well the model reproduces the evolution of the PBL structure. MarsWRF is based on the NCAR WRF model and it retains some of the PBL schemes available in the earth version. Published studies have examined the performance of different PBL schemes in NCAR WRF with the help of observations. Currently such assessments are not feasible for Martian atmospheric models due to lack of observations. It is of interest though to study the sensitivity of the model to PBL parameterization. Typically, for standard Martian atmospheric simulations, we have used the Medium Range Forecast (MRF) PBL scheme, which considers a correction term to the vertical gradients to incorporate nonlocal effects. For this study, we have also used two other parameterizations, a non-local closure scheme called Yonsei University (YSU) PBL scheme and a turbulent kinetic energy closure scheme called Mellor- Yamada-Janjic (MYJ) PBL scheme. We will present intercomparisons of the near surface temperature profiles, boundary layer heights, and wind obtained from the different simulations. We plan to use available temperature observations from Mini TES instrument onboard the rovers Spirit and Opportunity in evaluating the model results.

  20. Simple simulation schemes for CIR and Wishart processes

    DEFF Research Database (Denmark)

    Pisani, Camilla

    2013-01-01

    We develop some simple simulation algorithms for CIR and Wishart processes. The main idea is the splitting of their generator into the sum of the square of an Ornstein-Uhlenbeck matrix process and a deterministic process. Joint work with Paolo Baldi, Tor Vergata University, Rome...

  1. Implementation of surface hopping molecular dynamics using semiempirical methods

    International Nuclear Information System (INIS)

    Fabiano, E.; Keal, T.W.; Thiel, W.

    2008-01-01

    A molecular dynamics driver and surface hopping algorithm for nonadiabatic dynamics has been implemented in a development version of the MNDO semiempirical electronic structure package. The required energies, gradients and nonadiabatic couplings are efficiently evaluated on the fly using semiempirical configuration interaction methods. The choice of algorithms for the time evolution of the nuclear motion and quantum amplitudes is discussed, and different schemes for the computation of nonadiabatic couplings are analysed. The importance of molecular orbital tracking and electronic state following is underlined in the context of configuration interaction calculations. The method is applied to three case studies (ethylene, methaniminium ion, and methanimine) using the orthogonalization corrected OM2 Hamiltonian. In all three cases decay times and dynamics paths similar to high-level ab initio results are obtained

  2. Designing carbon taxation schemes for automobiles: A simulation exercise for Germany

    OpenAIRE

    Adamou, Adamos; Clerides, Sofronis; Zachariadis, Theodoros

    2011-01-01

    Vehicle taxation based on CO2 emissions is increasingly being adopted worldwide in order to shift consumer purchases to low-carbon cars, yet little is known about the effectiveness and overall economic impact of these schemes. We focus on feebate schemes, which impose a fee on high-carbon vehicles and give a rebate to purchasers of low-carbon automobiles. We estimate a discrete choice model of demand for automobiles in Germany and simulate the impact of alternative feebate schemes on emission...

  3. A new scheme to treat the numerical Tcherenkov instability for electromagnetic particle simulations

    International Nuclear Information System (INIS)

    Assous, F.; Degond, P.; Segre, J.; Degond, P.

    1997-10-01

    The aim of this paper is to present a new explicit time scheme for electromagnetic particle simulations. The main property of this new scheme, which depends on a parameter, is to reduce and in some cases to suppress numerical instabilities that can appear in this context, and are widely described in the literature. Other numerical properties are also investigated, and a numerical example is finally given to illustrate our purpose. This scheme is expected to be useful in the field of plasma modelling. (authors)

  4. On the properties of energy stable flux reconstruction schemes for implicit large eddy simulation

    Science.gov (United States)

    Vermeire, B. C.; Vincent, P. E.

    2016-12-01

    We begin by investigating the stability, order of accuracy, and dispersion and dissipation characteristics of the extended range of energy stable flux reconstruction (E-ESFR) schemes in the context of implicit large eddy simulation (ILES). We proceed to demonstrate that subsets of the E-ESFR schemes are more stable than collocation nodal discontinuous Galerkin methods recovered with the flux reconstruction approach (FRDG) for marginally-resolved ILES simulations of the Taylor-Green vortex. These schemes are shown to have reduced dissipation and dispersion errors relative to FRDG schemes of the same polynomial degree and, simultaneously, have increased Courant-Friedrichs-Lewy (CFL) limits. Finally, we simulate turbulent flow over an SD7003 aerofoil using two of the most stable E-ESFR schemes identified by the aforementioned Taylor-Green vortex experiments. Results demonstrate that subsets of E-ESFR schemes appear more stable than the commonly used FRDG method, have increased CFL limits, and are suitable for ILES of complex turbulent flows on unstructured grids.

  5. Comparison in Schemes for Simulating Depositional Growth of Ice Crystal between Theoretical and Laboratory Data

    Science.gov (United States)

    Zhai, Guoqing; Li, Xiaofan

    2015-04-01

    The Bergeron-Findeisen process has been simulated using the parameterization scheme for the depositional growth of ice crystal with the temperature-dependent theoretically predicted parameters in the past decades. Recently, Westbrook and Heymsfield (2011) calculated these parameters using the laboratory data from Takahashi and Fukuta (1988) and Takahashi et al. (1991) and found significant differences between the two parameter sets. There are two schemes that parameterize the depositional growth of ice crystal: Hsie et al. (1980), Krueger et al. (1995) and Zeng et al. (2008). In this study, we conducted three pairs of sensitivity experiments using three parameterization schemes and the two parameter sets. The pre-summer torrential rainfall event is chosen as the simulated rainfall case in this study. The analysis of root-mean-squared difference and correlation coefficient between the simulation and observation of surface rain rate shows that the experiment with the Krueger scheme and the Takahashi laboratory-derived parameters produces the best rain-rate simulation. The mean simulated rain rates are higher than the mean observational rain rate. The calculations of 5-day and model domain mean rain rates reveal that the three schemes with Takahashi laboratory-derived parameters tend to reduce the mean rain rate. The Krueger scheme together with the Takahashi laboratory-derived parameters generate the closest mean rain rate to the mean observational rain rate. The decrease in the mean rain rate caused by the Takahashi laboratory-derived parameters in the experiment with the Krueger scheme is associated with the reductions in the mean net condensation and the mean hydrometeor loss. These reductions correspond to the suppressed mean infrared radiative cooling due to the enhanced cloud ice and snow in the upper troposphere.

  6. Semiempirical studies of atomic structure

    International Nuclear Information System (INIS)

    Curtis, L.J.

    1992-01-01

    The energy level structure, transition probabilities, and general spectroscopic properties of highly ionized many-electron systems are studied through the combined use of sensitive semiempirical data systematizations, selected precision experimental measurements, and specialized theoretical computations. Measurements are made primarily through the use of fast ion beam excitation methods, which are combined with available data from laser-and tokamak-produced plasmas, astrophysical sources, and conventional light sources. The experimental studies are strengthened through large-scale ab initio calculations. Typical examples are the following: lifetime measurements in the neon isoelectronic sequence; multiplexed decay curve measurements of Li-like Si XII; and isoelectronic specification of intershell resonance and intercombination decay rates using measured transition probabilities and spectroscopically determined singlet-mixing amplitudes

  7. A splitting integration scheme for the SPH simulation of concentrated particle suspensions

    Science.gov (United States)

    Bian, Xin; Ellero, Marco

    2014-01-01

    Simulating nearly contacting solid particles in suspension is a challenging task due to the diverging behavior of short-range lubrication forces, which pose a serious time-step limitation for explicit integration schemes. This general difficulty limits severely the total duration of simulations of concentrated suspensions. Inspired by the ideas developed in [S. Litvinov, M. Ellero, X.Y. Hu, N.A. Adams, J. Comput. Phys. 229 (2010) 5457-5464] for the simulation of highly dissipative fluids, we propose in this work a splitting integration scheme for the direct simulation of solid particles suspended in a Newtonian liquid. The scheme separates the contributions of different forces acting on the solid particles. In particular, intermediate- and long-range multi-body hydrodynamic forces, which are computed from the discretization of the Navier-Stokes equations using the smoothed particle hydrodynamics (SPH) method, are taken into account using an explicit integration; for short-range lubrication forces, velocities of pairwise interacting solid particles are updated implicitly by sweeping over all the neighboring pairs iteratively, until convergence in the solution is obtained. By using the splitting integration, simulations can be run stably and efficiently up to very large solid particle concentrations. Moreover, the proposed scheme is not limited to the SPH method presented here, but can be easily applied to other simulation techniques employed for particulate suspensions.

  8. Low-Dissipation Advection Schemes Designed for Large Eddy Simulations of Hypersonic Propulsion Systems

    Science.gov (United States)

    White, Jeffrey A.; Baurle, Robert A.; Fisher, Travis C.; Quinlan, Jesse R.; Black, William S.

    2012-01-01

    The 2nd-order upwind inviscid flux scheme implemented in the multi-block, structured grid, cell centered, finite volume, high-speed reacting flow code VULCAN has been modified to reduce numerical dissipation. This modification was motivated by the desire to improve the codes ability to perform large eddy simulations. The reduction in dissipation was accomplished through a hybridization of non-dissipative and dissipative discontinuity-capturing advection schemes that reduces numerical dissipation while maintaining the ability to capture shocks. A methodology for constructing hybrid-advection schemes that blends nondissipative fluxes consisting of linear combinations of divergence and product rule forms discretized using 4th-order symmetric operators, with dissipative, 3rd or 4th-order reconstruction based upwind flux schemes was developed and implemented. A series of benchmark problems with increasing spatial and fluid dynamical complexity were utilized to examine the ability of the candidate schemes to resolve and propagate structures typical of turbulent flow, their discontinuity capturing capability and their robustness. A realistic geometry typical of a high-speed propulsion system flowpath was computed using the most promising of the examined schemes and was compared with available experimental data to demonstrate simulation fidelity.

  9. Extended pattern recognition scheme for self-learning kinetic Monte Carlo simulations

    International Nuclear Information System (INIS)

    Shah, Syed Islamuddin; Nandipati, Giridhar; Kara, Abdelkader; Rahman, Talat S

    2012-01-01

    We report the development of a pattern recognition scheme that takes into account both fcc and hcp adsorption sites in performing self-learning kinetic Monte Carlo (SLKMC-II) simulations on the fcc(111) surface. In this scheme, the local environment of every under-coordinated atom in an island is uniquely identified by grouping fcc sites, hcp sites and top-layer substrate atoms around it into hexagonal rings. As the simulation progresses, all possible processes, including those such as shearing, reptation and concerted gliding, which may involve fcc-fcc, hcp-hcp and fcc-hcp moves are automatically found, and their energetics calculated on the fly. In this article we present the results of applying this new pattern recognition scheme to the self-diffusion of 9-atom islands (M 9 ) on M(111), where M = Cu, Ag or Ni.

  10. A Load Balancing Scheme Using Federate Migration Based on Virtual Machines for Cloud Simulations

    Directory of Open Access Journals (Sweden)

    Xiao Song

    2015-01-01

    Full Text Available A maturing and promising technology, Cloud computing can benefit large-scale simulations by providing on-demand, anywhere simulation services to users. In order to enable multitask and multiuser simulation systems with Cloud computing, Cloud simulation platform (CSP was proposed and developed. To use key techniques of Cloud computing such as virtualization to promote the running efficiency of large-scale military HLA systems, this paper proposes a new type of federate container, virtual machine (VM, and its dynamic migration algorithm considering both computation and communication cost. Experiments show that the migration scheme effectively improves the running efficiency of HLA system when the distributed system is not saturated.

  11. Development of a moisture scheme for the explicit numerical simulation of moist convection

    CSIR Research Space (South Africa)

    Bopape, Mary-Jane M

    2010-09-01

    Full Text Available .kashan.co.za] Development of a moisture scheme for the explicit numerical simulation of moist convection M BOPAPE, F ENGELBRECHT, D RANDALL AND W LANDMAN CSIR Natural Resources and the Environment, PO Box 395, Pretoria, 0001, South Africa Email: mbopape... sigma coordinate model that incorporates moisture effects, so that it can simulate convective clouds and precipitation. moisture terms equivalent to those of the miller and pearce (1974) model are incorporated in the equation set used: ; (1) ; (2...

  12. Modelling and simulation of floods in alpine catchments equipped with complex hydropower schemes

    OpenAIRE

    Bieri, Martin; Schleiss, Anton; Frankhauser, A.

    2010-01-01

    The simulation of run-off in an alpine catchment area equipped with complex hydropower schemes is presented by the help of an especially developed tool, called Routing System, which can combine hydrological modelling and operation of hydraulic elements. In the hydrological forecasting tool tridimensional rainfall, temperature and evapotranspiration distributions are taken into account for simulating the dominant hydrological processes, as glacier melt, snow pack constitution and melt, soil in...

  13. Improvements on nonlinear gyrokinetic particle simulations based on δf-discretization scheme

    International Nuclear Information System (INIS)

    Zorat, R.; Tessarotto, M.

    1998-01-01

    In this work various issues regarding the definition of improved theoretical models appropriate to describe the dynamics of confined magnetoplasmas by particle simulation methods are proposed. These concern in particular an improved non linear δf discretization scheme and the treatment of binary, i.e. Coulomb, and collective interactions. (orig.)

  14. A Coupled Surface Nudging Scheme for use in Retrospective Weather and Climate Simulations for Environmental Applications

    Science.gov (United States)

    A surface analysis nudging scheme coupling atmospheric and land surface thermodynamic parameters has been implemented into WRF v3.8 (latest version) for use with retrospective weather and climate simulations, as well as for applications in air quality, hydrology, and ecosystem mo...

  15. Development of a moisture scheme for the explicit numerical simulation of moist convection

    CSIR Research Space (South Africa)

    Bopape, Mary-Jane M

    2010-09-01

    Full Text Available . The aim of this study is to add a moisture scheme to the NSM. As a first step a simple model that is equivalent to the first pressure-coordinate nonhydrostatic model used to simulate cumulonimbus clouds in 1974 is developed. The equation set that includes...

  16. A low-bias simulation scheme for the SABR stochastic volatility model

    NARCIS (Netherlands)

    B. Chen (Bin); C.W. Oosterlee (Cornelis); J.A.M. van der Weide

    2012-01-01

    htmlabstractThe Stochastic Alpha Beta Rho Stochastic Volatility (SABR-SV) model is widely used in the financial industry for the pricing of fixed income instruments. In this paper we develop an lowbias simulation scheme for the SABR-SV model, which deals efficiently with (undesired)

  17. Charge conserving current deposition scheme for PIC simulations in modified spherical coordinates

    Science.gov (United States)

    Cruz, F.; Grismayer, T.; Fonseca, R. A.; Silva, L. O.

    2017-10-01

    Global models of pulsar magnetospheres have been actively pursued in recent years. Both macro and microscopic (PIC) descriptions have been used, showing that collective processes of e-e + plasmas dominate the global structure of pulsar magnetospheres. Since these systems are best described in spherical coordinates, the algorithms used in cartesian simulations must be generalized. A problem of particular interest is that of charge conservation in PIC simulations. The complex geometry and irregular grids used to improve the efficiency of these algorithms represent major challenges in the design of a charge conserving scheme. Here we present a new first-order current deposition scheme for a 2D axisymmetric, log-spaced radial grid, that rigorously conserves charge. We benchmark this scheme in different scenarios, by integrating it with a spherical Yee scheme and Boris/Vay pushers. The results show that charge is conserved to machine precision, making it unnecessary to correct the electric field to guarantee charge conservation. This scheme will be particularly important for future studies aiming to bridge the microscopic physical processes of e-e + plasma generation due to QED cascades, its self-consistent acceleration and radiative losses to the global dynamics of pulsar magnetospheres. Work supported by the European Research Council (InPairs ERC-2015-AdG 695088), FCT (Portugal) Grant PD/BD/114307/2016, and the Calouste Gulbenkian Foundation through the 2016 Scientific Research Stimulus Program.

  18. Impact of Vegetation Cover Fraction Parameterization schemes on Land Surface Temperature Simulation in the Tibetan Plateau

    Science.gov (United States)

    Lv, M.; Li, C.; Lu, H.; Yang, K.; Chen, Y.

    2017-12-01

    The parameterization of vegetation cover fraction (VCF) is an important component of land surface models. This paper investigates the impacts of three VCF parameterization schemes on land surface temperature (LST) simulation by the Common Land Model (CoLM) in the Tibetan Plateau (TP). The first scheme is a simple land cover (LC) based method; the second one is based on remote sensing observation (hereafter named as RNVCF) , in which multi-year climatology VCFs is derived from Moderate-resolution Imaging Spectroradiometer (MODIS) NDVI (Normalized Difference Vegetation Index); the third VCF parameterization scheme derives VCF from the LAI simulated by LSM and clump index at every model time step (hereafter named as SMVCF). Simulated land surface temperature(LST) and soil temperature by CoLM with three VCF parameterization schemes were evaluated by using satellite LST observation and in situ soil temperature observation, respectively, during the period of 2010 to 2013. The comparison against MODIS Aqua LST indicates that (1) CTL produces large biases for both four seasons in early afternoon (about 13:30, local solar time), while the mean bias in spring reach to 12.14K; (2) RNVCF and SMVCF reduce the mean bias significantly, especially in spring as such reduce is about 6.5K. Surface soil temperature observed at 5 cm depth from three soil moisture and temperature monitoring networks is also employed to assess the skill of three VCF schemes. The three networks, crossing TP from West to East, have different climate and vegetation conditions. In the Ngari network, located in the Western TP with an arid climate, there are not obvious differences among three schemes. In Naqu network, located in central TP with a semi-arid climate condition, CTL shows a severe overestimates (12.1 K), but such overestimations can be reduced by 79% by RNVCF and 87% by SMVCF. In the third humid network (Maqu in eastern TP), CoLM performs similar to Naqu. However, at both Naqu and Maqu networks

  19. Simulation of heavy precipitation episode over eastern Peninsular Malaysia using MM5: sensitivity to cumulus parameterization schemes

    Science.gov (United States)

    Salimun, Ester; Tangang, Fredolin; Juneng, Liew

    2010-06-01

    A comparative study has been conducted to investigate the skill of four convection parameterization schemes, namely the Anthes-Kuo (AK), the Betts-Miller (BM), the Kain-Fritsch (KF), and the Grell (GR) schemes in the numerical simulation of an extreme precipitation episode over eastern Peninsular Malaysia using the Pennsylvania State University—National Center for Atmospheric Research Center (PSU-NCAR) Fifth Generation Mesoscale Model (MM5). The event is a commonly occurring westward propagating tropical depression weather system during a boreal winter resulting from an interaction between a cold surge and the quasi-stationary Borneo vortex. The model setup and other physical parameterizations are identical in all experiments and hence any difference in the simulation performance could be associated with the cumulus parameterization scheme used. From the predicted rainfall and structure of the storm, it is clear that the BM scheme has an edge over the other schemes. The rainfall intensity and spatial distribution were reasonably well simulated compared to observations. The BM scheme was also better in resolving the horizontal and vertical structures of the storm. Most of the rainfall simulated by the BM simulation was of the convective type. The failure of other schemes (AK, GR and KF) in simulating the event may be attributed to the trigger function, closure assumption, and precipitation scheme. On the other hand, the appropriateness of the BM scheme for this episode may not be generalized for other episodes or convective environments.

  20. Deterministic Simulation of Alternative Breeding Objectives and Schemes for Pure Bred Cattle in Kenya

    International Nuclear Information System (INIS)

    Kahi, A.K.

    2002-01-01

    Alternative breeding objectives and schemes for milk production were evaluated for their economic efficiency using deterministic simulation. A two-tier open nucleus breeding scheme and a young bull system (YBS) were assumed with intensive recording and 100% artificial insemination (AI) in the nucleus and 35% AI in the commercial population, which was assumed to comprise of the smallholder herds. Since most production systems are dual purpose, breeding objectives were defined, which represented different scenarios. These objectives represented the present (objective 1- dual purpose), smallholder (objective 2- dual purpose with limited mature live weight) and future production situations (objective 3- dual purpose with fat based milk price). Breeding objectives differed in the trials included and their economic values while the breeding schemes differed in records available for use as selection criteria as well as in the costs and investment parameters. since the main question for establishing a breeding and recording programme is that of efficiency of investment, the monetary genetic response and profit per cow in the population were used as evaluation criteria. All breeding objectives and schemes realized profits. The objectives and schemes that ranked highly for annual monetary genetic response and total return per cow did not rank the same in profit per cow in all cases. In objective 3, the scheme that assumed records on fat yield (FY) were available for use as selection criterion and that, which assumed no records on FY,differed very little in profit per cow (approximately 4%). Therefore, under the current production and marketing conditions, a breeding scheme that requires measuring of the fat content does not seem to be justified from an economic point of view. There is evidence that a well-organised breeding programme utilizing an open nucleus, a YBS and the smallholder farms as well as commercial population could sustain itself

  1. Large-eddy simulation/Reynolds-averaged Navier-Stokes hybrid schemes for high speed flows

    Science.gov (United States)

    Xiao, Xudong

    Three LES/RANS hybrid schemes have been proposed for the prediction of high speed separated flows. Each method couples the k-zeta (Enstrophy) BANS model with an LES subgrid scale one-equation model by using a blending function that is coordinate system independent. Two of these functions are based on turbulence dissipation length scale and grid size, while the third one has no explicit dependence on the grid. To implement the LES/RANS hybrid schemes, a new rescaling-reintroducing method is used to generate time-dependent turbulent inflow conditions. The hybrid schemes have been tested on a Mach 2.88 flow over 25 degree compression-expansion ramp and a Mach 2.79 flow over 20 degree compression ramp. A special computation procedure has been designed to prevent the separation zone from expanding upstream to the recycle-plane. The code is parallelized using Message Passing Interface (MPI) and is optimized for running on IBM-SP3 parallel machine. The scheme was validated first for a flat plate. It was shown that the blending function has to be monotonic to prevent the RANS region from appearing in the LES region. In the 25 deg ramp case, the hybrid schemes provided better agreement with experiment in the recovery region. Grid refinement studies demonstrated the importance of using a grid independent blend function and further improvement with experiment in the recovery region. In the 20 deg ramp case, with a relatively finer grid, the hybrid scheme characterized by grid independent blending function well predicted the flow field in both the separation region and the recovery region. Therefore, with "appropriately" fine grid, current hybrid schemes are promising for the simulation of shock wave/boundary layer interaction problems.

  2. Improved simulation of precipitation in the tropics using a modified BMJ scheme in the WRF model

    Science.gov (United States)

    Fonseca, R. M.; Zhang, T.; Yong, K.-T.

    2015-09-01

    The successful modelling of the observed precipitation, a very important variable for a wide range of climate applications, continues to be one of the major challenges that climate scientists face today. When the Weather Research and Forecasting (WRF) model is used to dynamically downscale the Climate Forecast System Reanalysis (CFSR) over the Indo-Pacific region, with analysis (grid-point) nudging, it is found that the cumulus scheme used, Betts-Miller-Janjić (BMJ), produces excessive rainfall suggesting that it has to be modified for this region. Experimentation has shown that the cumulus precipitation is not very sensitive to changes in the cloud efficiency but varies greatly in response to modifications of the temperature and humidity reference profiles. A new version of the scheme, denoted "modified BMJ" scheme, where the humidity reference profile is more moist, was developed. In tropical belt simulations it was found to give a better estimate of the observed precipitation as given by the Tropical Rainfall Measuring Mission (TRMM) 3B42 data set than the default BMJ scheme for the whole tropics and both monsoon seasons. In fact, in some regions the model even outperforms CFSR. The advantage of modifying the BMJ scheme to produce better rainfall estimates lies in the final dynamical consistency of the rainfall with other dynamical and thermodynamical variables of the atmosphere.

  3. Monte Carlo closure for moment-based transport schemes in general relativistic radiation hydrodynamic simulations

    Science.gov (United States)

    Foucart, Francois

    2018-04-01

    General relativistic radiation hydrodynamic simulations are necessary to accurately model a number of astrophysical systems involving black holes and neutron stars. Photon transport plays a crucial role in radiatively dominated accretion discs, while neutrino transport is critical to core-collapse supernovae and to the modelling of electromagnetic transients and nucleosynthesis in neutron star mergers. However, evolving the full Boltzmann equations of radiative transport is extremely expensive. Here, we describe the implementation in the general relativistic SPEC code of a cheaper radiation hydrodynamic method that theoretically converges to a solution of Boltzmann's equation in the limit of infinite numerical resources. The algorithm is based on a grey two-moment scheme, in which we evolve the energy density and momentum density of the radiation. Two-moment schemes require a closure that fills in missing information about the energy spectrum and higher order moments of the radiation. Instead of the approximate analytical closure currently used in core-collapse and merger simulations, we complement the two-moment scheme with a low-accuracy Monte Carlo evolution. The Monte Carlo results can provide any or all of the missing information in the evolution of the moments, as desired by the user. As a first test of our methods, we study a set of idealized problems demonstrating that our algorithm performs significantly better than existing analytical closures. We also discuss the current limitations of our method, in particular open questions regarding the stability of the fully coupled scheme.

  4. A gas kinetic scheme for hybrid simulation of partially rarefied flows

    Science.gov (United States)

    Colonia, S.; Steijl, R.; Barakos, G.

    2017-06-01

    Approaches to predict flow fields that display rarefaction effects incur a cost in computational time and memory considerably higher than methods commonly employed for continuum flows. For this reason, to simulate flow fields where continuum and rarefied regimes coexist, hybrid techniques have been introduced. In the present work, analytically defined gas-kinetic schemes based on the Shakhov and Rykov models for monoatomic and diatomic gas flows, respectively, are proposed and evaluated with the aim to be used in the context of hybrid simulations. This should reduce the region where more expensive methods are needed by extending the validity of the continuum formulation. Moreover, since for high-speed rare¦ed gas flows it is necessary to take into account the nonequilibrium among the internal degrees of freedom, the extension of the approach to employ diatomic gas models including rotational relaxation process is a mandatory first step towards realistic simulations. Compared to previous works of Xu and coworkers, the presented scheme is de¦ned directly on the basis of kinetic models which involve a Prandtl number correction. Moreover, the methods are defined fully analytically instead of making use of Taylor expansion for the evaluation of the required derivatives. The scheme has been tested for various test cases and Mach numbers proving to produce reliable predictions in agreement with other approaches for near-continuum flows. Finally, the performance of the scheme, in terms of memory and computational time, compared to discrete velocity methods makes it a compelling alternative in place of more complex methods for hybrid simulations of weakly rarefied flows.

  5. High-Order Multioperator Compact Schemes for Numerical Simulation of Unsteady Subsonic Airfoil Flow

    Science.gov (United States)

    Savel'ev, A. D.

    2018-02-01

    On the basis of high-order schemes, the viscous gas flow over the NACA2212 airfoil is numerically simulated at a free-stream Mach number of 0.3 and Reynolds numbers ranging from 103 to 107. Flow regimes sequentially varying due to variations in the free-stream viscosity are considered. Vortex structures developing on the airfoil surface are investigated, and a physical interpretation of this phenomenon is given.

  6. The critical role of the routing scheme in simulating peak river discharge in global hydrological models

    Science.gov (United States)

    Zhao, F.; Veldkamp, T.; Frieler, K.; Schewe, J.; Ostberg, S.; Willner, S. N.; Schauberger, B.; Gosling, S.; Mueller Schmied, H.; Portmann, F. T.; Leng, G.; Huang, M.; Liu, X.; Tang, Q.; Hanasaki, N.; Biemans, H.; Gerten, D.; Satoh, Y.; Pokhrel, Y. N.; Stacke, T.; Ciais, P.; Chang, J.; Ducharne, A.; Guimberteau, M.; Wada, Y.; Kim, H.; Yamazaki, D.

    2017-12-01

    Global hydrological models (GHMs) have been applied to assess global flood hazards, but their capacity to capture the timing and amplitude of peak river discharge—which is crucial in flood simulations—has traditionally not been the focus of examination. Here we evaluate to what degree the choice of river routing scheme affects simulations of peak discharge and may help to provide better agreement with observations. To this end we use runoff and discharge simulations of nine GHMs forced by observational climate data (1971-2010) within the ISIMIP2a project. The runoff simulations were used as input for the global river routing model CaMa-Flood. The simulated daily discharge was compared to the discharge generated by each GHM using its native river routing scheme. For each GHM both versions of simulated discharge were compared to monthly and daily discharge observations from 1701 GRDC stations as a benchmark. CaMa-Flood routing shows a general reduction of peak river discharge and a delay of about two to three weeks in its occurrence, likely induced by the buffering capacity of floodplain reservoirs. For a majority of river basins, discharge produced by CaMa-Flood resulted in a better agreement with observations. In particular, maximum daily discharge was adjusted, with a multi-model averaged reduction in bias over about 2/3 of the analysed basin area. The increase in agreement was obtained in both managed and near-natural basins. Overall, this study demonstrates the importance of routing scheme choice in peak discharge simulation, where CaMa-Flood routing accounts for floodplain storage and backwater effects that are not represented in most GHMs. Our study provides important hints that an explicit parameterisation of these processes may be essential in future impact studies.

  7. Revisiting the latent heat nudging scheme for the rainfall assimilation of a simulated convective storm

    Science.gov (United States)

    Leuenberger, D.; Rossa, A.

    2007-12-01

    Next-generation, operational, high-resolution numerical weather prediction models require economical assimilation schemes for radar data. In the present study we evaluate and characterise the latent heat nudging (LHN) rainfall assimilation scheme within a meso-γ scale NWP model in the framework of identical twin simulations of an idealised supercell storm. Consideration is given to the model’s dynamical response to the forcing as well as to the sensitivity of the LHN scheme to uncertainty in the observations and the environment. The results indicate that the LHN scheme is well able to capture the dynamical structure and the right rainfall amount of the storm in a perfect environment. This holds true even in degraded environments but a number of important issues arise. In particular, changes in the low-level humidity field are found to affect mainly the precipitation amplitude during the assimilation with a fast adaptation of the storm to the system dynamics determined by the environment during the free forecast. A constant bias in the environmental wind field, on the other hand, has the potential to render a successful assimilation with the LHN scheme difficult, as the velocity of the forcing is not consistent with the system propagation speed determined by the wind. If the rainfall forcing moves too fast, the system propagation is supported and the assimilated storm and forecasts initialised therefrom develop properly. A too slow forcing, on the other hand, can decelerate the system and eventually disturb the system dynamics by decoupling the low-level moisture inflow from the main updrafts during the assimilation. This distortion is sustained in the free forecast. It has further been found that a sufficient temporal resolution of the rainfall input is crucial for the successful assimilation of a fast moving, coherent convective storm and that the LHN scheme, when applied to a convective storm, appears to necessitate a careful tuning.

  8. Hybrid model based unified scheme for endoscopic Cerenkov and radio-luminescence tomography: Simulation demonstration

    Science.gov (United States)

    Wang, Lin; Cao, Xin; Ren, Qingyun; Chen, Xueli; He, Xiaowei

    2018-05-01

    Cerenkov luminescence imaging (CLI) is an imaging method that uses an optical imaging scheme to probe a radioactive tracer. Application of CLI with clinically approved radioactive tracers has opened an opportunity for translating optical imaging from preclinical to clinical applications. Such translation was further improved by developing an endoscopic CLI system. However, two-dimensional endoscopic imaging cannot identify accurate depth and obtain quantitative information. Here, we present an imaging scheme to retrieve the depth and quantitative information from endoscopic Cerenkov luminescence tomography, which can also be applied for endoscopic radio-luminescence tomography. In the scheme, we first constructed a physical model for image collection, and then a mathematical model for characterizing the luminescent light propagation from tracer to the endoscopic detector. The mathematical model is a hybrid light transport model combined with the 3rd order simplified spherical harmonics approximation, diffusion, and radiosity equations to warrant accuracy and speed. The mathematical model integrates finite element discretization, regularization, and primal-dual interior-point optimization to retrieve the depth and the quantitative information of the tracer. A heterogeneous-geometry-based numerical simulation was used to explore the feasibility of the unified scheme, which demonstrated that it can provide a satisfactory balance between imaging accuracy and computational burden.

  9. Development of discrete gas kinetic scheme for simulation of 3D viscous incompressible and compressible flows

    Science.gov (United States)

    Yang, L. M.; Shu, C.; Wang, Y.; Sun, Y.

    2016-08-01

    The sphere function-based gas kinetic scheme (GKS), which was presented by Shu and his coworkers [23] for simulation of inviscid compressible flows, is extended to simulate 3D viscous incompressible and compressible flows in this work. Firstly, we use certain discrete points to represent the spherical surface in the phase velocity space. Then, integrals along the spherical surface for conservation forms of moments, which are needed to recover 3D Navier-Stokes equations, are approximated by integral quadrature. The basic requirement is that these conservation forms of moments can be exactly satisfied by weighted summation of distribution functions at discrete points. It was found that the integral quadrature by eight discrete points on the spherical surface, which forms the D3Q8 discrete velocity model, can exactly match the integral. In this way, the conservative variables and numerical fluxes can be computed by weighted summation of distribution functions at eight discrete points. That is, the application of complicated formulations resultant from integrals can be replaced by a simple solution process. Several numerical examples including laminar flat plate boundary layer, 3D lid-driven cavity flow, steady flow through a 90° bending square duct, transonic flow around DPW-W1 wing and supersonic flow around NACA0012 airfoil are chosen to validate the proposed scheme. Numerical results demonstrate that the present scheme can provide reasonable numerical results for 3D viscous flows.

  10. A new hybrid scheme for simulations of highly collisional RF-driven plasmas

    International Nuclear Information System (INIS)

    Eremin, Denis; Hemke, Torben; Mussenbrock, Thomas

    2016-01-01

    This work describes a new 1D hybrid approach for modeling atmospheric pressure discharges featuring complex chemistry. In this approach electrons are described fully kinetically using particle-in-cell/Monte-Carlo (PIC/MCC) scheme, whereas the heavy species are modeled within a fluid description. Validity of the popular drift-diffusion approximation is verified against a ‘full’ fluid model accounting for the ion inertia and a fully kinetic PIC/MCC code for ions as well as electrons. The fluid models require knowledge of the momentum exchange frequency and dependence of the ion mobilities on the electric field when the ions are in equilibrium with the latter. To this end an auxiliary Monte-Carlo scheme is constructed. It is demonstrated that the drift-diffusion approximation can overestimate ion transport in simulations of RF-driven discharges with heavy ion species operated in the γ mode at the atmospheric pressure or in all discharge simulations for lower pressures. This can lead to exaggerated plasma densities and incorrect profiles provided by the drift-diffusion models. Therefore, the hybrid code version featuring the full ion fluid model should be favored against the more popular drift-diffusion model, noting that the suggested numerical scheme for the former model implies only a small additional computational cost. (paper)

  11. Energy conserving schemes for the simulation of musical instrument contact dynamics

    Science.gov (United States)

    Chatziioannou, Vasileios; van Walstijn, Maarten

    2015-03-01

    Collisions are an innate part of the function of many musical instruments. Due to the nonlinear nature of contact forces, special care has to be taken in the construction of numerical schemes for simulation and sound synthesis. Finite difference schemes and other time-stepping algorithms used for musical instrument modelling purposes are normally arrived at by discretising a Newtonian description of the system. However because impact forces are non-analytic functions of the phase space variables, algorithm stability can rarely be established this way. This paper presents a systematic approach to deriving energy conserving schemes for frictionless impact modelling. The proposed numerical formulations follow from discretising Hamilton's equations of motion, generally leading to an implicit system of nonlinear equations that can be solved with Newton's method. The approach is first outlined for point mass collisions and then extended to distributed settings, such as vibrating strings and beams colliding with rigid obstacles. Stability and other relevant properties of the proposed approach are discussed and further demonstrated with simulation examples. The methodology is exemplified through a case study on tanpura string vibration, with the results confirming the main findings of previous studies on the role of the bridge in sound generation with this type of string instrument.

  12. An Efficient Explicit Finite-Difference Scheme for Simulating Coupled Biomass Growth on Nutritive Substrates

    Directory of Open Access Journals (Sweden)

    G. F. Sun

    2015-01-01

    Full Text Available A novel explicit finite-difference (FD method is presented to simulate the positive and bounded development process of a microbial colony subjected to a substrate of nutrients, which is governed by a nonlinear parabolic partial differential equations (PDE system. Our explicit FD scheme is uniquely designed in such a way that it transfers the nonlinear terms in the original PDE into discrete sets of linear ones in the algebraic equation system that can be solved very efficiently, while ensuring the stability and the boundedness of the solution. This is achieved through (1 a proper design of intertwined FD approximations for the diffusion function term in both time and spatial variations and (2 the control of the time-step through establishing theoretical stability criteria. A detailed theoretical stability analysis is conducted to reveal that our FD method is indeed stable. Our examples verified the fact that the numerical solution can be ensured nonnegative and bounded to simulate the actual physics. Numerical examples have also been presented to demonstrate the efficiency of the proposed scheme. The present scheme is applicable for solving similar systems of PDEs in the investigation of the dynamics of biological films.

  13. A conservative and a hybrid early rejection schemes for accelerating Monte Carlo molecular simulation

    KAUST Repository

    Kadoura, Ahmad Salim

    2014-03-17

    Molecular simulation could provide detailed description of fluid systems when compared to experimental techniques. They can also replace equations of state; however, molecular simulation usually costs considerable computational efforts. Several techniques have been developed to overcome such high computational costs. In this paper, two early rejection schemes, a conservative and a hybrid one, are introduced. In these two methods, undesired configurations generated by the Monte Carlo trials are rejected earlier than it would when using conventional algorithms. The methods are tested for structureless single-component Lennard-Jones particles in both canonical and NVT-Gibbs ensembles. The computational time reduction for both ensembles is observed at a wide range of thermodynamic conditions. Results show that computational time savings are directly proportional to the rejection rate of Monte Carlo trials. The proposed conservative scheme has shown to be successful in saving up to 40% of the computational time in the canonical ensemble and up to 30% in the NVT-Gibbs ensemble when compared to standard algorithms. In addition, it preserves the exact Markov chains produced by the Metropolis scheme. Further enhancement for NVT-Gibbs ensemble is achieved by combining this technique with the bond formation early rejection one. The hybrid method achieves more than 50% saving of the central processing unit (CPU) time.

  14. Optimum wireless sensor deployment scheme for structural health monitoring: a simulation study

    International Nuclear Information System (INIS)

    Liu, Chengyin; Fang, Kun; Teng, Jun

    2015-01-01

    With the rapid advancements in smart sensing technology and wireless communication technology, the wireless sensor network (WSN) offers an alternative solution to structural health monitoring (SHM). In WSNs, dense deployment of wireless nodes aids the identification of structural dynamic characteristics, while data transmission is a significant issue since wireless channels typically have a lower bandwidth and a limited power supply. This paper provides a wireless sensor deployment optimization scheme for SHM, in terms of both energy consumption and modal identification accuracy. A spherical energy model is established to formulate the energy consumption within a WSN. The optimal number of sensors and their locations are obtained through solving a multi-objective function with weighting factors on energy consumption and modal identification accuracy using a genetic algorithm (GA). Simulation and comparison results with traditional sensor deployment methods demonstrate the efficiency of the proposed optimization scheme. (paper)

  15. Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats

    Science.gov (United States)

    Stalter, S.; Yelash, L.; Emamy, N.; Statt, A.; Hanke, M.; Lukáčová-Medvid'ová, M.; Virnau, P.

    2018-03-01

    Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations typically pose a computational bottleneck, which we investigate in detail in this study. We find that it is preferable to simulate many small systems as opposed to a few large systems, and that a choice of a simple isokinetic thermostat is typically sufficient while thermostats such as Lowe-Andersen allow for simulations at elevated viscosity. We discuss suitable choices for time steps and finite-size effects which arise in the limit of very small simulation boxes. We also argue that if colloidal systems are considered as opposed to atomistic systems, the gap between microscopic and macroscopic simulations regarding time and length scales is significantly smaller. We propose a novel reduced-order technique for the coupling to the macroscopic solver, which allows us to approximate a non-linear stress-strain relation efficiently and thus further reduce computational effort of microscopic simulations.

  16. A new hybrid-Lagrangian numerical scheme for gyrokinetic simulation of tokamak edge plasma

    Energy Technology Data Exchange (ETDEWEB)

    Ku, S., E-mail: sku@pppl.gov [Princeton Plasma Physics Laboratory, Princeton University, Princeton, NJ 08543 (United States); Hager, R.; Chang, C.S. [Princeton Plasma Physics Laboratory, Princeton University, Princeton, NJ 08543 (United States); Kwon, J.M. [National Fusion Research Institute (Korea, Republic of); Parker, S.E. [University of Colorado Boulder (United States)

    2016-06-15

    In order to enable kinetic simulation of non-thermal edge plasmas at a reduced computational cost, a new hybrid-Lagrangian δf scheme has been developed that utilizes the phase space grid in addition to the usual marker particles, taking advantage of the computational strengths from both sides. The new scheme splits the particle distribution function of a kinetic equation into two parts. Marker particles contain the fast space-time varying, δf, part of the distribution function and the coarse-grained phase-space grid contains the slow space-time varying part. The coarse-grained phase-space grid reduces the memory-requirement and the computing cost, while the marker particles provide scalable computing ability for the fine-grained physics. Weights of the marker particles are determined by a direct weight evolution equation instead of the differential form weight evolution equations that the conventional delta-f schemes use. The particle weight can be slowly transferred to the phase space grid, thereby reducing the growth of the particle weights. The non-Lagrangian part of the kinetic equation – e.g., collision operation, ionization, charge exchange, heat-source, radiative cooling, and others – can be operated directly on the phase space grid. Deviation of the particle distribution function on the velocity grid from a Maxwellian distribution function – driven by ionization, charge exchange and wall loss – is allowed to be arbitrarily large. The numerical scheme is implemented in the gyrokinetic particle code XGC1, which specializes in simulating the tokamak edge plasma that crosses the magnetic separatrix and is in contact with the material wall.

  17. Stable water isotope simulation by current land-surface schemes:Results of IPILPS phase 1

    Energy Technology Data Exchange (ETDEWEB)

    Henderson-Sellers, A.; Fischer, M.; Aleinov, I.; McGuffie, K.; Riley, W.J.; Schmidt, G.A.; Sturm, K.; Yoshimura, K.; Irannejad, P.

    2005-10-31

    Phase 1 of isotopes in the Project for Intercomparison of Land-surface Parameterization Schemes (iPILPS) compares the simulation of two stable water isotopologues ({sup 1}H{sub 2} {sup 18}O and {sup 1}H{sup 2}H{sup 16}O) at the land-atmosphere interface. The simulations are off-line, with forcing from an isotopically enabled regional model for three locations selected to offer contrasting climates and ecotypes: an evergreen tropical forest, a sclerophyll eucalypt forest and a mixed deciduous wood. Here we report on the experimental framework, the quality control undertaken on the simulation results and the method of intercomparisons employed. The small number of available isotopically-enabled land-surface schemes (ILSSs) limits the drawing of strong conclusions but, despite this, there is shown to be benefit in undertaking this type of isotopic intercomparison. Although validation of isotopic simulations at the land surface must await more, and much more complete, observational campaigns, we find that the empirically-based Craig-Gordon parameterization (of isotopic fractionation during evaporation) gives adequately realistic isotopic simulations when incorporated in a wide range of land-surface codes. By introducing two new tools for understanding isotopic variability from the land surface, the Isotope Transfer Function and the iPILPS plot, we show that different hydrological parameterizations cause very different isotopic responses. We show that ILSS-simulated isotopic equilibrium is independent of the total water and energy budget (with respect to both equilibration time and state), but interestingly the partitioning of available energy and water is a function of the models' complexity.

  18. PET/CT detectability and classification of simulated pulmonary lesions using an SUV correction scheme

    Science.gov (United States)

    Morrow, Andrew N.; Matthews, Kenneth L., II; Bujenovic, Steven

    2008-03-01

    Positron emission tomography (PET) and computed tomography (CT) together are a powerful diagnostic tool, but imperfect image quality allows false positive and false negative diagnoses to be made by any observer despite experience and training. This work investigates PET acquisition mode, reconstruction method and a standard uptake value (SUV) correction scheme on the classification of lesions as benign or malignant in PET/CT images, in an anthropomorphic phantom. The scheme accounts for partial volume effect (PVE) and PET resolution. The observer draws a region of interest (ROI) around the lesion using the CT dataset. A simulated homogenous PET lesion of the same shape as the drawn ROI is blurred with the point spread function (PSF) of the PET scanner to estimate the PVE, providing a scaling factor to produce a corrected SUV. Computer simulations showed that the accuracy of the corrected PET values depends on variations in the CT-drawn boundary and the position of the lesion with respect to the PET image matrix, especially for smaller lesions. Correction accuracy was affected slightly by mismatch of the simulation PSF and the actual scanner PSF. The receiver operating characteristic (ROC) study resulted in several observations. Using observer drawn ROIs, scaled tumor-background ratios (TBRs) more accurately represented actual TBRs than unscaled TBRs. For the PET images, 3D OSEM outperformed 2D OSEM, 3D OSEM outperformed 3D FBP, and 2D OSEM outperformed 2D FBP. The correction scheme significantly increased sensitivity and slightly increased accuracy for all acquisition and reconstruction modes at the cost of a small decrease in specificity.

  19. Characterization of nanotransistors in a semiempirical model

    Czech Academy of Sciences Publication Activity Database

    Wulf, U.; Kučera, Jan; Richter, H.; Wiatr, M.; Höntschel, J.

    2016-01-01

    Roč. 613, Aug (2016), s. 6-10 ISSN 0040-6090 Institutional support: RVO:68378271 Keywords : nano-field effect transistor * quantum transport * semiempirical model * quantitative model * compact model * contact-channel coupling * screening propertie Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.879, year: 2016

  20. Vectorization of a Monte Carlo simulation scheme for nonequilibrium gas dynamics

    Science.gov (United States)

    Boyd, Iain D.

    1991-01-01

    Significant improvement has been obtained in the numerical performance of a Monte Carlo scheme for the analysis of nonequilibrium gas dynamics through an implementation of the algorithm which takes advantage of vector hardware, as presently demonstrated through application to three different problems. These are (1) a 1D standing-shock wave; (2) the flow of an expanding gas through an axisymmetric nozzle; and (3) the hypersonic flow of Ar gas over a 3D wedge. Problem (3) is illustrative of the greatly increased number of molecules which the simulation may involve, thanks to improved algorithm performance.

  1. A classification scheme of erroneous behaviors for human error probability estimations based on simulator data

    International Nuclear Information System (INIS)

    Kim, Yochan; Park, Jinkyun; Jung, Wondea

    2017-01-01

    Because it has been indicated that empirical data supporting the estimates used in human reliability analysis (HRA) is insufficient, several databases have been constructed recently. To generate quantitative estimates from human reliability data, it is important to appropriately sort the erroneous behaviors found in the reliability data. Therefore, this paper proposes a scheme to classify the erroneous behaviors identified by the HuREX (Human Reliability data Extraction) framework through a review of the relevant literature. A case study of the human error probability (HEP) calculations is conducted to verify that the proposed scheme can be successfully implemented for the categorization of the erroneous behaviors and to assess whether the scheme is useful for the HEP quantification purposes. Although continuously accumulating and analyzing simulator data is desirable to secure more reliable HEPs, the resulting HEPs were insightful in several important ways with regard to human reliability in off-normal conditions. From the findings of the literature review and the case study, the potential and limitations of the proposed method are discussed. - Highlights: • A taxonomy of erroneous behaviors is proposed to estimate HEPs from a database. • The cognitive models, procedures, HRA methods, and HRA databases were reviewed. • HEPs for several types of erroneous behaviors are calculated as a case study.

  2. Integration of electromagnetic induction sensor data in soil sampling scheme optimization using simulated annealing.

    Science.gov (United States)

    Barca, E; Castrignanò, A; Buttafuoco, G; De Benedetto, D; Passarella, G

    2015-07-01

    Soil survey is generally time-consuming, labor-intensive, and costly. Optimization of sampling scheme allows one to reduce the number of sampling points without decreasing or even increasing the accuracy of investigated attribute. Maps of bulk soil electrical conductivity (EC a ) recorded with electromagnetic induction (EMI) sensors could be effectively used to direct soil sampling design for assessing spatial variability of soil moisture. A protocol, using a field-scale bulk EC a survey, has been applied in an agricultural field in Apulia region (southeastern Italy). Spatial simulated annealing was used as a method to optimize spatial soil sampling scheme taking into account sampling constraints, field boundaries, and preliminary observations. Three optimization criteria were used. the first criterion (minimization of mean of the shortest distances, MMSD) optimizes the spreading of the point observations over the entire field by minimizing the expectation of the distance between an arbitrarily chosen point and its nearest observation; the second criterion (minimization of weighted mean of the shortest distances, MWMSD) is a weighted version of the MMSD, which uses the digital gradient of the grid EC a data as weighting function; and the third criterion (mean of average ordinary kriging variance, MAOKV) minimizes mean kriging estimation variance of the target variable. The last criterion utilizes the variogram model of soil water content estimated in a previous trial. The procedures, or a combination of them, were tested and compared in a real case. Simulated annealing was implemented by the software MSANOS able to define or redesign any sampling scheme by increasing or decreasing the original sampling locations. The output consists of the computed sampling scheme, the convergence time, and the cooling law, which can be an invaluable support to the process of sampling design. The proposed approach has found the optimal solution in a reasonable computation time. The

  3. Scalability of Direct Solver for Non-stationary Cahn-Hilliard Simulations with Linearized time Integration Scheme

    KAUST Repository

    Woźniak, M.

    2016-06-02

    We study the features of a new mixed integration scheme dedicated to solving the non-stationary variational problems. The scheme is composed of the FEM approximation with respect to the space variable coupled with a 3-leveled time integration scheme with a linearized right-hand side operator. It was applied in solving the Cahn-Hilliard parabolic equation with a nonlinear, fourth-order elliptic part. The second order of the approximation along the time variable was proven. Moreover, the good scalability of the software based on this scheme was confirmed during simulations. We verify the proposed time integration scheme by monitoring the Ginzburg-Landau free energy. The numerical simulations are performed by using a parallel multi-frontal direct solver executed over STAMPEDE Linux cluster. Its scalability was compared to the results of the three direct solvers, including MUMPS, SuperLU and PaSTiX.

  4. High-order non-uniform grid schemes for numerical simulation of hypersonic boundary-layer stability and transition

    International Nuclear Information System (INIS)

    Zhong Xiaolin; Tatineni, Mahidhar

    2003-01-01

    The direct numerical simulation of receptivity, instability and transition of hypersonic boundary layers requires high-order accurate schemes because lower-order schemes do not have an adequate accuracy level to compute the large range of time and length scales in such flow fields. The main limiting factor in the application of high-order schemes to practical boundary-layer flow problems is the numerical instability of high-order boundary closure schemes on the wall. This paper presents a family of high-order non-uniform grid finite difference schemes with stable boundary closures for the direct numerical simulation of hypersonic boundary-layer transition. By using an appropriate grid stretching, and clustering grid points near the boundary, high-order schemes with stable boundary closures can be obtained. The order of the schemes ranges from first-order at the lowest, to the global spectral collocation method at the highest. The accuracy and stability of the new high-order numerical schemes is tested by numerical simulations of the linear wave equation and two-dimensional incompressible flat plate boundary layer flows. The high-order non-uniform-grid schemes (up to the 11th-order) are subsequently applied for the simulation of the receptivity of a hypersonic boundary layer to free stream disturbances over a blunt leading edge. The steady and unsteady results show that the new high-order schemes are stable and are able to produce high accuracy for computations of the nonlinear two-dimensional Navier-Stokes equations for the wall bounded supersonic flow

  5. Tetrahedral-Mesh Simulation of Turbulent Flows with the Space-Time Conservative Schemes

    Science.gov (United States)

    Chang, Chau-Lyan; Venkatachari, Balaji; Cheng, Gary C.

    2015-01-01

    Direct numerical simulations of turbulent flows are predominantly carried out using structured, hexahedral meshes despite decades of development in unstructured mesh methods. Tetrahedral meshes offer ease of mesh generation around complex geometries and the potential of an orientation free grid that would provide un-biased small-scale dissipation and more accurate intermediate scale solutions. However, due to the lack of consistent multi-dimensional numerical formulations in conventional schemes for triangular and tetrahedral meshes at the cell interfaces, numerical issues exist when flow discontinuities or stagnation regions are present. The space-time conservative conservation element solution element (CESE) method - due to its Riemann-solver-free shock capturing capabilities, non-dissipative baseline schemes, and flux conservation in time as well as space - has the potential to more accurately simulate turbulent flows using unstructured tetrahedral meshes. To pave the way towards accurate simulation of shock/turbulent boundary-layer interaction, a series of wave and shock interaction benchmark problems that increase in complexity, are computed in this paper with triangular/tetrahedral meshes. Preliminary computations for the normal shock/turbulence interactions are carried out with a relatively coarse mesh, by direct numerical simulations standards, in order to assess other effects such as boundary conditions and the necessity of a buffer domain. The results indicate that qualitative agreement with previous studies can be obtained for flows where, strong shocks co-exist along with unsteady waves that display a broad range of scales, with a relatively compact computational domain and less stringent requirements for grid clustering near the shock. With the space-time conservation properties, stable solutions without any spurious wave reflections can be obtained without a need for buffer domains near the outflow/farfield boundaries. Computational results for the

  6. Girsanov's transformation based variance reduced Monte Carlo simulation schemes for reliability estimation in nonlinear stochastic dynamics

    Science.gov (United States)

    Kanjilal, Oindrila; Manohar, C. S.

    2017-07-01

    The study considers the problem of simulation based time variant reliability analysis of nonlinear randomly excited dynamical systems. Attention is focused on importance sampling strategies based on the application of Girsanov's transformation method. Controls which minimize the distance function, as in the first order reliability method (FORM), are shown to minimize a bound on the sampling variance of the estimator for the probability of failure. Two schemes based on the application of calculus of variations for selecting control signals are proposed: the first obtains the control force as the solution of a two-point nonlinear boundary value problem, and, the second explores the application of the Volterra series in characterizing the controls. The relative merits of these schemes, vis-à-vis the method based on ideas from the FORM, are discussed. Illustrative examples, involving archetypal single degree of freedom (dof) nonlinear oscillators, and a multi-degree of freedom nonlinear dynamical system, are presented. The credentials of the proposed procedures are established by comparing the solutions with pertinent results from direct Monte Carlo simulations.

  7. Lattice Boltzmann method and gas-kinetic BGK scheme in the low-Mach number viscous flow simulations

    International Nuclear Information System (INIS)

    Xu Kun; He Xiaoyi

    2003-01-01

    Both lattice Boltzmann method (LBM) and the gas-kinetic BGK scheme are based on the numerical discretization of the Boltzmann equation with collisional models, such as, the Bhatnagar-Gross-Krook (BGK) model. LBM tracks limited number of particles and the viscous flow behavior emerges automatically from the intrinsic particle stream and collisions process. On the other hand, the gas-kinetic BGK scheme is a finite volume scheme, where the time-dependent gas distribution function with continuous particle velocity space is constructed and used in the evaluation of the numerical fluxes across cell interfaces. Currently, LBM is mainly used for low Mach number, nearly incompressible flow simulation. For the gas-kinetic scheme, the application is focusing on the high speed compressible flows. In this paper, we are going to compare both schemes in the isothermal low-Mach number flow simulations. The methodology for developing both schemes will be clarified through the introduction of operator splitting Boltzmann model and operator averaging Boltzmann model. From the operator splitting Boltzmann model, the error rooted in many kinetic schemes, which are based on the decoupling of particle transport and collision, can be easily understood. As to the test case, we choose to use the 2D cavity flow since it is one of the most extensively studied cases. Detailed simulation results with different Reynolds numbers, as well as the benchmark solutions, are presented

  8. Developing a Tool Point Control Scheme for a Hydraulic Crane Using Interactive Real-time Dynamic Simulation

    DEFF Research Database (Denmark)

    Pedersen, Mikkel Melters; Hansen, Michael Rygaard; Ballebye, Morten

    2010-01-01

    This paper describes the implementation of an interactive real-time dynamic simulation model of a hydraulic crane. The user input to the model is given continuously via joystick and output is presented continuously in a 3D animation. Using this simulation model, a tool point control scheme...... is developed for the specific crane, considering the saturation phenomena of the system and practical implementation....

  9. Assessment of the turbulence parameterization schemes for the Martian mesoscale simulations

    Science.gov (United States)

    Temel, Orkun; Karatekin, Ozgur; Van Beeck, Jeroen

    2016-07-01

    Turbulent transport within the Martian atmospheric boundary layer (ABL) is one of the most important physical processes in the Martian atmosphere due to the very thin structure of Martian atmosphere and super-adiabatic conditions during the diurnal cycle [1]. The realistic modeling of turbulent fluxes within the Martian ABL has a crucial effect on the many physical phenomena including dust devils [2], methane dispersion [3] and nocturnal jets [4]. Moreover, the surface heat and mass fluxes, which are related with the mass transport within the sub-surface of Mars, are being computed by the turbulence parameterization schemes. Therefore, in addition to the possible applications within the Martian boundary layer, parameterization of turbulence has an important effect on the biological research on Mars including the investigation of water cycle or sub-surface modeling. In terms of the turbulence modeling approaches being employed for the Martian ABL, the "planetary boundary layer (PBL) schemes" have been applied not only for the global circulation modeling but also for the mesoscale simulations [5]. The PBL schemes being used for Mars are the variants of the PBL schemes which had been developed for the Earth and these schemes are either based on the empirical determination of turbulent fluxes [6] or based on solving a one dimensional turbulent kinetic energy equation [7]. Even though, the Large Eddy Simulation techniques had also been applied with the regional models for Mars, it must be noted that these advanced models also use the features of these traditional PBL schemes for sub-grid modeling [8]. Therefore, assessment of these PBL schemes is vital for a better understanding the atmospheric processes of Mars. In this framework, this present study is devoted to the validation of different turbulence modeling approaches for the Martian ABL in comparison to Viking Lander [9] and MSL [10] datasets. The GCM/Mesoscale code being used is the PlanetWRF, the extended version

  10. Implementation of numerical integration schemes for the simulation of magnetic SMA constitutive response

    International Nuclear Information System (INIS)

    Kiefer, B; Bartel, T; Menzel, A

    2012-01-01

    Several constitutive models for magnetic shape memory alloys (MSMAs) have been proposed in the literature. The implementation of numerical integration schemes, which allow the prediction of constitutive response for general loading cases and ultimately the incorporation of MSMA response into numerical solution algorithms for fully coupled magneto-mechanical boundary value problems, however, has received only very limited attention. In this work, we establish two algorithmic implementations of the internal variable model for MSMAs proposed in (Kiefer and Lagoudas 2005 Phil. Mag. Spec. Issue: Recent Adv. Theor. Mech. 85 4289–329, Kiefer and Lagoudas 2009 J. Intell. Mater. Syst. 20 143–70), where we restrict our attention to pure martensitic variant reorientation to limit complexity. The first updating scheme is based on the numerical integration of the reorientation strain evolution equation and represents a classical predictor–corrector-type general return mapping algorithm. In the second approach, the inequality-constrained optimization problem associated with internal variable evolution is converted into an unconstrained problem via Fischer–Burmeister complementarity functions and then iteratively solved in standard Newton–Raphson format. Simulations are verified by comparison to closed-form solutions for experimentally relevant loading cases. (paper)

  11. Sensitivity analysis of WRF model PBL schemes in simulating boundary-layer variables in southern Italy: An experimental campaign

    DEFF Research Database (Denmark)

    Avolio, E.; Federico, S.; Miglietta, M.

    2017-01-01

    the surface, where the model uncertainties are, usually, smaller than at the surface. A general anticlockwise rotation of the simulated flow with height is found at all levels. The mixing height is overestimated by all schemes and a possible role of the simulated sensible heat fluxes for this mismatching......The sensitivity of boundary layer variables to five (two non-local and three local) planetary boundary-layer (PBL) parameterization schemes, available in the Weather Research and Forecasting (WRF) mesoscale meteorological model, is evaluated in an experimental site in Calabria region (southern...... is investigated. On a single-case basis, significantly better results are obtained when the atmospheric conditions near the measurement site are dominated by synoptic forcing rather than by local circulations. From this study, it follows that the two first order non-local schemes, ACM2 and YSU, are the schemes...

  12. Multi-ensemble regional simulation of Indian monsoon during contrasting rainfall years: role of convective schemes and nested domain

    Science.gov (United States)

    Devanand, Anjana; Ghosh, Subimal; Paul, Supantha; Karmakar, Subhankar; Niyogi, Dev

    2018-06-01

    Regional simulations of the seasonal Indian summer monsoon rainfall (ISMR) require an understanding of the model sensitivities to physics and resolution, and its effect on the model uncertainties. It is also important to quantify the added value in the simulated sub-regional precipitation characteristics by a regional climate model (RCM), when compared to coarse resolution rainfall products. This study presents regional model simulations of ISMR at seasonal scale using the Weather Research and Forecasting (WRF) model with the synoptic scale forcing from ERA-interim reanalysis, for three contrasting monsoon seasons, 1994 (excess), 2002 (deficit) and 2010 (normal). Impact of four cumulus schemes, viz., Kain-Fritsch (KF), Betts-Janjić-Miller, Grell 3D and modified Kain-Fritsch (KFm), and two micro physical parameterization schemes, viz., WRF Single Moment Class 5 scheme and Lin et al. scheme (LIN), with eight different possible combinations are analyzed. The impact of spectral nudging on model sensitivity is also studied. In WRF simulations using spectral nudging, improvement in model rainfall appears to be consistent in regions with topographic variability such as Central Northeast and Konkan Western Ghat sub-regions. However the results are also dependent on choice of cumulus scheme used, with KF and KFm providing relatively good performance and the eight member ensemble mean showing better results for these sub-regions. There is no consistent improvement noted in Northeast and Peninsular Indian monsoon regions. Results indicate that the regional simulations using nested domains can provide some improvements on ISMR simulations. Spectral nudging is found to improve upon the model simulations in terms of reducing the intra ensemble spread and hence the uncertainty in the model simulated precipitation. The results provide important insights regarding the need for further improvements in the regional climate simulations of ISMR for various sub-regions and contribute

  13. Multi-ensemble regional simulation of Indian monsoon during contrasting rainfall years: role of convective schemes and nested domain

    Science.gov (United States)

    Devanand, Anjana; Ghosh, Subimal; Paul, Supantha; Karmakar, Subhankar; Niyogi, Dev

    2017-08-01

    Regional simulations of the seasonal Indian summer monsoon rainfall (ISMR) require an understanding of the model sensitivities to physics and resolution, and its effect on the model uncertainties. It is also important to quantify the added value in the simulated sub-regional precipitation characteristics by a regional climate model (RCM), when compared to coarse resolution rainfall products. This study presents regional model simulations of ISMR at seasonal scale using the Weather Research and Forecasting (WRF) model with the synoptic scale forcing from ERA-interim reanalysis, for three contrasting monsoon seasons, 1994 (excess), 2002 (deficit) and 2010 (normal). Impact of four cumulus schemes, viz., Kain-Fritsch (KF), Betts-Janjić-Miller, Grell 3D and modified Kain-Fritsch (KFm), and two micro physical parameterization schemes, viz., WRF Single Moment Class 5 scheme and Lin et al. scheme (LIN), with eight different possible combinations are analyzed. The impact of spectral nudging on model sensitivity is also studied. In WRF simulations using spectral nudging, improvement in model rainfall appears to be consistent in regions with topographic variability such as Central Northeast and Konkan Western Ghat sub-regions. However the results are also dependent on choice of cumulus scheme used, with KF and KFm providing relatively good performance and the eight member ensemble mean showing better results for these sub-regions. There is no consistent improvement noted in Northeast and Peninsular Indian monsoon regions. Results indicate that the regional simulations using nested domains can provide some improvements on ISMR simulations. Spectral nudging is found to improve upon the model simulations in terms of reducing the intra ensemble spread and hence the uncertainty in the model simulated precipitation. The results provide important insights regarding the need for further improvements in the regional climate simulations of ISMR for various sub-regions and contribute

  14. Using the building energy simulation test (BESTEST) to evaluate CHENATH, the Nationwide House Energy Rating Scheme Simulation Engine

    Energy Technology Data Exchange (ETDEWEB)

    Delsante, A.E. [Commonwealth Scientific and Industrial Research Organisation (CSIRO), Highett, VIC (Australia). Div. of Building Construction and Engineering

    1995-12-31

    The Nationwide House Energy Rating Scheme (NatHERS) uses a simulation program as its reference tool to evaluate the energy demand of buildings. The Commonwealth Scientific Industrial Research Organisation (CSIRO) developed software called CHENATH, is a significantly enhanced version of the CHEETAH simulation program. As part of the NatHERS development process, it was considered important to subject CHENATH to further testing. Two separate evaluation projects were undertaken. This paper describes one of these projects. CHENATH was compared with a reference set of eight internationally recognized simulation programs using the BESTEST methodology. Annual heating and cooling energy requirements were compared for a specified set of variations on a simple double-glazed building. Annual incident and transmitted solar radiation was also compared, for which CHENATH agreed very well with the reference set. It also agreed well for heating energy, but tended to over-predict cooling energy. This is largely because it controls an environmental temperature rather than the required air temperature. For the same reason CHENATH over-predicted heating and cooling demands. No major discrepancies were found that would suggest bugs in the program. (author). 4 tabs., 10 figs., 4 refs.

  15. Semi-empirical neural network models of controlled dynamical systems

    Directory of Open Access Journals (Sweden)

    Mihail V. Egorchev

    2017-12-01

    Full Text Available A simulation approach is discussed for maneuverable aircraft motion as nonlinear controlled dynamical system under multiple and diverse uncertainties including knowledge imperfection concerning simulated plant and its environment exposure. The suggested approach is based on a merging of theoretical knowledge for the plant with training tools of artificial neural network field. The efficiency of this approach is demonstrated using the example of motion modeling and the identification of the aerodynamic characteristics of a maneuverable aircraft. A semi-empirical recurrent neural network based model learning algorithm is proposed for multi-step ahead prediction problem. This algorithm sequentially states and solves numerical optimization subproblems of increasing complexity, using each solution as initial guess for subsequent subproblem. We also consider a procedure for representative training set acquisition that utilizes multisine control signals.

  16. Characteristics of different convective parameterization schemes on the simulation of intensity and track of severe extratropical cyclones over North Atlantic

    Science.gov (United States)

    Pradhan, P. K.; Liberato, Margarida L. R.; Ferreira, Juan A.; Dasamsetti, S.; Vijaya Bhaskara Rao, S.

    2018-01-01

    The role of the convective parameterization schemes (CPSs) in the ARW-WRF (WRF) mesoscale model is examined for extratropical cyclones (ETCs) over the North Atlantic Ocean. The simulation of very severe winter storms such as Xynthia (2010) and Gong (2013) are considered in this study. Most popular CPSs within WRF model, along with Yonsei University (YSU) planetary boundary layer (PBL) and WSM6 microphysical parameterization schemes are incorporated for the model experiments. For each storm, four numerical experiments were carried out using New Kain Fritsch (NKF), Betts-Miller-Janjic (BMJ), Grell 3D Ensemble (Gr3D) and no convection scheme (NCS) respectively. The prime objectives of these experiments were to recognize the best CPS that can forecast the intensity, track, and landfall over the Iberian Peninsula in advance of two days. The WRF model results such as central sea level pressure (CSLP), wind field, moisture flux convergence, geopotential height, jet stream, track and precipitation have shown sensitivity CPSs. The 48-hour lead simulations with BMJ schemes produce the best simulations both regarding ETCs intensity and track than Gr3D and NKF schemes. The average MAE and RMSE of intensities are least that (6.5 hPa in CSLP and 3.4 ms- 1 in the 10-m wind) found in BMJ scheme. The MAE and RMSE for and intensity and track error have revealed that NCS produces large errors than other CPSs experiments. However, for track simulation of these ETCs, at 72-, 48- and 24-hour means track errors were 440, 390 and 158 km respectively. In brevity, BMJ and Gr3D schemes can be used for short and medium range predictions of the ETCs over North Atlantic. For the evaluation of precipitation distributions using Gr3D scheme are good agreement with TRMM satellite than other CPSs.

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

    Science.gov (United States)

    Li, Haifeng; Cui, Guixiang; Zhang, Zhaoshun

    2018-04-01

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

  18. Unified Importance Sampling Schemes for Efficient Simulation of Outage Capacity over Generalized Fading Channels

    KAUST Repository

    Rached, Nadhir B.; Kammoun, Abla; Alouini, Mohamed-Slim; Tempone, Raul

    2015-01-01

    The outage capacity (OC) is among the most important performance metrics of communication systems operating over fading channels. Of interest in the present paper is the evaluation of the OC at the output of the Equal Gain Combining (EGC) and the Maximum Ratio Combining (MRC) receivers. In this case, it can be seen that this problem turns out to be that of computing the Cumulative Distribution Function (CDF) for the sum of independent random variables. Since finding a closedform expression for the CDF of the sum distribution is out of reach for a wide class of commonly used distributions, methods based on Monte Carlo (MC) simulations take pride of price. In order to allow for the estimation of the operating range of small outage probabilities, it is of paramount importance to develop fast and efficient estimation methods as naive Monte Carlo (MC) simulations would require high computational complexity. In this line, we propose in this work two unified, yet efficient, hazard rate twisting Importance Sampling (IS) based approaches that efficiently estimate the OC of MRC or EGC diversity techniques over generalized independent fading channels. The first estimator is shown to possess the asymptotic optimality criterion and applies for arbitrary fading models, whereas the second one achieves the well-desired bounded relative error property for the majority of the well-known fading variates. Moreover, the second estimator is shown to achieve the asymptotic optimality property under the particular Log-normal environment. Some selected simulation results are finally provided in order to illustrate the substantial computational gain achieved by the proposed IS schemes over naive MC simulations.

  19. Two schemes for quantitative photoacoustic tomography based on Monte Carlo simulation

    International Nuclear Information System (INIS)

    Liu, Yubin; Yuan, Zhen; Jiang, Huabei

    2016-01-01

    Purpose: The aim of this study was to develop novel methods for photoacoustically determining the optical absorption coefficient of biological tissues using Monte Carlo (MC) simulation. Methods: In this study, the authors propose two quantitative photoacoustic tomography (PAT) methods for mapping the optical absorption coefficient. The reconstruction methods combine conventional PAT with MC simulation in a novel way to determine the optical absorption coefficient of biological tissues or organs. Specifically, the authors’ two schemes were theoretically and experimentally examined using simulations, tissue-mimicking phantoms, ex vivo, and in vivo tests. In particular, the authors explored these methods using several objects with different absorption contrasts embedded in turbid media and by using high-absorption media when the diffusion approximation was not effective at describing the photon transport. Results: The simulations and experimental tests showed that the reconstructions were quantitatively accurate in terms of the locations, sizes, and optical properties of the targets. The positions of the recovered targets were accessed by the property profiles, where the authors discovered that the off center error was less than 0.1 mm for the circular target. Meanwhile, the sizes and quantitative optical properties of the targets were quantified by estimating the full width half maximum of the optical absorption property. Interestingly, for the reconstructed sizes, the authors discovered that the errors ranged from 0 for relatively small-size targets to 26% for relatively large-size targets whereas for the recovered optical properties, the errors ranged from 0% to 12.5% for different cases. Conclusions: The authors found that their methods can quantitatively reconstruct absorbing objects of different sizes and optical contrasts even when the diffusion approximation is unable to accurately describe the photon propagation in biological tissues. In particular, their

  20. Unified Importance Sampling Schemes for Efficient Simulation of Outage Capacity over Generalized Fading Channels

    KAUST Repository

    Rached, Nadhir B.

    2015-11-13

    The outage capacity (OC) is among the most important performance metrics of communication systems operating over fading channels. Of interest in the present paper is the evaluation of the OC at the output of the Equal Gain Combining (EGC) and the Maximum Ratio Combining (MRC) receivers. In this case, it can be seen that this problem turns out to be that of computing the Cumulative Distribution Function (CDF) for the sum of independent random variables. Since finding a closedform expression for the CDF of the sum distribution is out of reach for a wide class of commonly used distributions, methods based on Monte Carlo (MC) simulations take pride of price. In order to allow for the estimation of the operating range of small outage probabilities, it is of paramount importance to develop fast and efficient estimation methods as naive Monte Carlo (MC) simulations would require high computational complexity. In this line, we propose in this work two unified, yet efficient, hazard rate twisting Importance Sampling (IS) based approaches that efficiently estimate the OC of MRC or EGC diversity techniques over generalized independent fading channels. The first estimator is shown to possess the asymptotic optimality criterion and applies for arbitrary fading models, whereas the second one achieves the well-desired bounded relative error property for the majority of the well-known fading variates. Moreover, the second estimator is shown to achieve the asymptotic optimality property under the particular Log-normal environment. Some selected simulation results are finally provided in order to illustrate the substantial computational gain achieved by the proposed IS schemes over naive MC simulations.

  1. A discontinous Galerkin finite element method with an efficient time integration scheme for accurate simulations

    KAUST Repository

    Liu, Meilin; Bagci, Hakan

    2011-01-01

    A discontinuous Galerkin finite element method (DG-FEM) with a highly-accurate time integration scheme is presented. The scheme achieves its high accuracy using numerically constructed predictor-corrector integration coefficients. Numerical results

  2. Incompressible Turbulent Flow Simulation Using the κ-ɛ Model and Upwind Schemes

    Directory of Open Access Journals (Sweden)

    V. G. Ferreira

    2007-01-01

    Full Text Available In the computation of turbulent flows via turbulence modeling, the treatment of the convective terms is a key issue. In the present work, we present a numerical technique for simulating two-dimensional incompressible turbulent flows. In particular, the performance of the high Reynolds κ-ɛ model and a new high-order upwind scheme (adaptative QUICKEST by Kaibara et al. (2005 is assessed for 2D confined and free-surface incompressible turbulent flows. The model equations are solved with the fractional-step projection method in primitive variables. Solutions are obtained by using an adaptation of the front tracking GENSMAC (Tomé and McKee (1994 methodology for calculating fluid flows at high Reynolds numbers. The calculations are performed by using the 2D version of the Freeflow simulation system (Castello et al. (2000. A specific way of implementing wall functions is also tested and assessed. The numerical procedure is tested by solving three fluid flow problems, namely, turbulent flow over a backward-facing step, turbulent boundary layer over a flat plate under zero-pressure gradients, and a turbulent free jet impinging onto a flat surface. The numerical method is then applied to solve the flow of a horizontal jet penetrating a quiescent fluid from an entry port beneath the free surface.

  3. A new numerical scheme for the simulation of active magnetic regenerators

    DEFF Research Database (Denmark)

    Torregrosa-Jaime, B.; Engelbrecht, Kurt; Payá, J.

    2014-01-01

    A 1D model of a parallel-plate active magnetic regenerator (AMR) has been developed based on a new numerical scheme. With respect to the implicit scheme, the new scheme achieves accurate results, minimizes computational time and prevents numerical errors. The model has been used to check the boun...

  4. Characterization of nanotransistors in a semiempirical model

    Energy Technology Data Exchange (ETDEWEB)

    Wulf, U., E-mail: ulrich.wulf@b-tu.de [Brandenburg Technical University, POB 101344, 03013 Cottbus (Germany); Kučera, J. [Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovanická 10, 162 53, Praha 6 (Czech Republic); Richter, H. [Brandenburg Technical University, POB 101344, 03013 Cottbus (Germany); GFWW, Im Technologiepark 1, 15236 Frankfurt (Oder) (Germany); Wiatr, M.; Höntschel, J. [GLOBALFOUNDRIES Dresden, Wilschdorfer Landstraße 101, 01109 Dresden (Germany)

    2016-08-31

    In a series of recent papers we have established a semiempirical model for quantum transport in a nanotransistor. Here we apply this model to characterize four industrial transistors with gate lengths ranging between 22 nm and 30 nm finding excellent quantitative agreement between theory and experiment. Adjusting our semiempirical model to the experimental output traces, three calibration parameters are found: First, the height of the source–drain barrier, second, the device temperature, and, third, the overlap parameter. The overlap parameter describes the wave function overlap between the source/drain contact and the conduction channel. With the aid of the calibration parameters the considered devices can be classified in three groups: A first group (G1) with good contact-channel coupling and a high saturation current, a second group (G2) with intermediate values and a third group (G3) with poor contact-channel coupling and a small saturation current. We calculate the gate capacitance of the transistors: At threshold voltage a peak of the gate capacitance is observed which is associated with a jump in the overlap parameter. This finding is most pronounced in G1, weaker in G2 and absent in G3. We attribute it to favorable screening conditions in G1 leading to a smooth transition between the contacts and the conduction channel. Our results indicate that this screening effect is favored by an efficient release of the Ohmic heat. - Highlights: • Semiempirical model for nano-scale field effect transistors • Quantitative description of seven experimental I-V-traces • Contact-channel coupling in transistor and peak in gate capacitance • Screening in the conduction channel of a nanoFET.

  5. Optimal Physics Parameterization Scheme Combination of the Weather Research and Forecasting Model for Seasonal Precipitation Simulation over Ghana

    Directory of Open Access Journals (Sweden)

    Richard Yao Kuma Agyeman

    2017-01-01

    Full Text Available Seasonal predictions of precipitation, among others, are important to help mitigate the effects of drought and floods on agriculture, hydropower generation, disasters, and many more. This work seeks to obtain a suitable combination of physics schemes of the Weather Research and Forecasting (WRF model for seasonal precipitation simulation over Ghana. Using the ERA-Interim reanalysis as forcing data, simulation experiments spanning eight months (from April to November were performed for two different years: a dry year (2001 and a wet year (2008. A double nested approach was used with the outer domain at 50 km resolution covering West Africa and the inner domain covering Ghana at 10 km resolution. The results suggest that the WRF model generally overestimated the observed precipitation by a mean value between 3% and 64% for both years. Most of the scheme combinations overestimated (underestimated precipitation over coastal (northern zones of Ghana for both years but estimated precipitation reasonably well over forest and transitional zones. On the whole, the combination of WRF Single-Moment 6-Class Microphysics Scheme, Grell-Devenyi Ensemble Cumulus Scheme, and Asymmetric Convective Model Planetary Boundary Layer Scheme simulated the best temporal pattern and temporal variability with the least relative bias for both years and therefore is recommended for Ghana.

  6. Stochastic porous media modeling and high-resolution schemes for numerical simulation of subsurface immiscible fluid flow transport

    Science.gov (United States)

    Brantson, Eric Thompson; Ju, Binshan; Wu, Dan; Gyan, Patricia Semwaah

    2018-04-01

    This paper proposes stochastic petroleum porous media modeling for immiscible fluid flow simulation using Dykstra-Parson coefficient (V DP) and autocorrelation lengths to generate 2D stochastic permeability values which were also used to generate porosity fields through a linear interpolation technique based on Carman-Kozeny equation. The proposed method of permeability field generation in this study was compared to turning bands method (TBM) and uniform sampling randomization method (USRM). On the other hand, many studies have also reported that, upstream mobility weighting schemes, commonly used in conventional numerical reservoir simulators do not accurately capture immiscible displacement shocks and discontinuities through stochastically generated porous media. This can be attributed to high level of numerical smearing in first-order schemes, oftentimes misinterpreted as subsurface geological features. Therefore, this work employs high-resolution schemes of SUPERBEE flux limiter, weighted essentially non-oscillatory scheme (WENO), and monotone upstream-centered schemes for conservation laws (MUSCL) to accurately capture immiscible fluid flow transport in stochastic porous media. The high-order schemes results match well with Buckley Leverett (BL) analytical solution without any non-oscillatory solutions. The governing fluid flow equations were solved numerically using simultaneous solution (SS) technique, sequential solution (SEQ) technique and iterative implicit pressure and explicit saturation (IMPES) technique which produce acceptable numerical stability and convergence rate. A comparative and numerical examples study of flow transport through the proposed method, TBM and USRM permeability fields revealed detailed subsurface instabilities with their corresponding ultimate recovery factors. Also, the impact of autocorrelation lengths on immiscible fluid flow transport were analyzed and quantified. A finite number of lines used in the TBM resulted into visual

  7. Semi-empirical formulas for sputtering yield

    International Nuclear Information System (INIS)

    Yamamura, Yasumichi

    1994-01-01

    When charged particles, electrons, light and so on are irradiated on solid surfaces, the materials are lost from the surfaces, and this phenomenon is called sputtering. In order to understand sputtering phenomenon, the bond energy of atoms on surfaces, the energy given to the vicinity of surfaces and the process of converting the given energy to the energy for releasing atoms must be known. The theories of sputtering and the semi-empirical formulas for evaluating the dependence of sputtering yield on incident energy are explained. The mechanisms of sputtering are that due to collision cascade in the case of heavy ion incidence and that due to surface atom recoil in the case of light ion incidence. The formulas for the sputtering yield of low energy heavy ion sputtering, high energy light ion sputtering and the general case between these extreme cases, and the Matsunami formula are shown. At the stage of the publication of Atomic Data and Nuclear Data Tables in 1984, the data up to 1983 were collected, and about 30 papers published thereafter were added. The experimental data for low Z materials, for example Be, B and C and light ion sputtering data were reported. The combination of ions and target atoms in the collected sputtering data is shown. The new semi-empirical formula by slightly adjusting the Matsunami formula was decided. (K.I.)

  8. Simulations of viscous and compressible gas-gas flows using high-order finite difference schemes

    Science.gov (United States)

    Capuano, M.; Bogey, C.; Spelt, P. D. M.

    2018-05-01

    A computational method for the simulation of viscous and compressible gas-gas flows is presented. It consists in solving the Navier-Stokes equations associated with a convection equation governing the motion of the interface between two gases using high-order finite-difference schemes. A discontinuity-capturing methodology based on sensors and a spatial filter enables capturing shock waves and deformable interfaces. One-dimensional test cases are performed as validation and to justify choices in the numerical method. The results compare well with analytical solutions. Shock waves and interfaces are accurately propagated, and remain sharp. Subsequently, two-dimensional flows are considered including viscosity and thermal conductivity. In Richtmyer-Meshkov instability, generated on an air-SF6 interface, the influence of the mesh refinement on the instability shape is studied, and the temporal variations of the instability amplitude is compared with experimental data. Finally, for a plane shock wave propagating in air and impacting a cylindrical bubble filled with helium or R22, numerical Schlieren pictures obtained using different grid refinements are found to compare well with experimental shadow-photographs. The mass conservation is verified from the temporal variations of the mass of the bubble. The mean velocities of pressure waves and bubble interface are similar to those obtained experimentally.

  9. A discontinous Galerkin finite element method with an efficient time integration scheme for accurate simulations

    KAUST Repository

    Liu, Meilin

    2011-07-01

    A discontinuous Galerkin finite element method (DG-FEM) with a highly-accurate time integration scheme is presented. The scheme achieves its high accuracy using numerically constructed predictor-corrector integration coefficients. Numerical results show that this new time integration scheme uses considerably larger time steps than the fourth-order Runge-Kutta method when combined with a DG-FEM using higher-order spatial discretization/basis functions for high accuracy. © 2011 IEEE.

  10. On the use of kinetic energy preserving DG-schemes for large eddy simulation

    Science.gov (United States)

    Flad, David; Gassner, Gregor

    2017-12-01

    Recently, element based high order methods such as Discontinuous Galerkin (DG) methods and the closely related flux reconstruction (FR) schemes have become popular for compressible large eddy simulation (LES). Element based high order methods with Riemann solver based interface numerical flux functions offer an interesting dispersion dissipation behavior for multi-scale problems: dispersion errors are very low for a broad range of scales, while dissipation errors are very low for well resolved scales and are very high for scales close to the Nyquist cutoff. In some sense, the inherent numerical dissipation caused by the interface Riemann solver acts as a filter of high frequency solution components. This observation motivates the trend that element based high order methods with Riemann solvers are used without an explicit LES model added. Only the high frequency type inherent dissipation caused by the Riemann solver at the element interfaces is used to account for the missing sub-grid scale dissipation. Due to under-resolution of vortical dominated structures typical for LES type setups, element based high order methods suffer from stability issues caused by aliasing errors of the non-linear flux terms. A very common strategy to fight these aliasing issues (and instabilities) is so-called polynomial de-aliasing, where interpolation is exchanged with projection based on an increased number of quadrature points. In this paper, we start with this common no-model or implicit LES (iLES) DG approach with polynomial de-aliasing and Riemann solver dissipation and review its capabilities and limitations. We find that the strategy gives excellent results, but only when the resolution is such, that about 40% of the dissipation is resolved. For more realistic, coarser resolutions used in classical LES e.g. of industrial applications, the iLES DG strategy becomes quite inaccurate. We show that there is no obvious fix to this strategy, as adding for instance a sub

  11. Accelerating Monte Carlo Molecular Simulations Using Novel Extrapolation Schemes Combined with Fast Database Generation on Massively Parallel Machines

    KAUST Repository

    Amir, Sahar Z.

    2013-05-01

    We introduce an efficient thermodynamically consistent technique to extrapolate and interpolate normalized Canonical NVT ensemble averages like pressure and energy for Lennard-Jones (L-J) fluids. Preliminary results show promising applicability in oil and gas modeling, where accurate determination of thermodynamic properties in reservoirs is challenging. The thermodynamic interpolation and thermodynamic extrapolation schemes predict ensemble averages at different thermodynamic conditions from expensively simulated data points. The methods reweight and reconstruct previously generated database values of Markov chains at neighboring temperature and density conditions. To investigate the efficiency of these methods, two databases corresponding to different combinations of normalized density and temperature are generated. One contains 175 Markov chains with 10,000,000 MC cycles each and the other contains 3000 Markov chains with 61,000,000 MC cycles each. For such massive database creation, two algorithms to parallelize the computations have been investigated. The accuracy of the thermodynamic extrapolation scheme is investigated with respect to classical interpolation and extrapolation. Finally, thermodynamic interpolation benefiting from four neighboring Markov chains points is implemented and compared with previous schemes. The thermodynamic interpolation scheme using knowledge from the four neighboring points proves to be more accurate than the thermodynamic extrapolation from the closest point only, while both thermodynamic extrapolation and thermodynamic interpolation are more accurate than the classical interpolation and extrapolation. The investigated extrapolation scheme has great potential in oil and gas reservoir modeling.That is, such a scheme has the potential to speed up the MCMC thermodynamic computation to be comparable with conventional Equation of State approaches in efficiency. In particular, this makes it applicable to large-scale optimization of L

  12. SU-E-T-58: A Novel Monte Carlo Photon Transport Simulation Scheme and Its Application in Cone Beam CT Projection Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Y [UT Southwestern Medical Center, Dallas, TX (United States); Southern Medical University, Guangzhou (China); Tian, Z; Jiang, S; Jia, X [UT Southwestern Medical Center, Dallas, TX (United States); Zhou, L [Southern Medical University, Guangzhou (China)

    2015-06-15

    Purpose: Monte Carlo (MC) simulation is an important tool to solve radiotherapy and medical imaging problems. Low computational efficiency hinders its wide applications. Conventionally, MC is performed in a particle-by -particle fashion. The lack of control on particle trajectory is a main cause of low efficiency in some applications. Take cone beam CT (CBCT) projection simulation as an example, significant amount of computations were wasted on transporting photons that do not reach the detector. To solve this problem, we propose an innovative MC simulation scheme with a path-by-path sampling method. Methods: Consider a photon path starting at the x-ray source. After going through a set of interactions, it ends at the detector. In the proposed scheme, we sampled an entire photon path each time. Metropolis-Hasting algorithm was employed to accept/reject a sampled path based on a calculated acceptance probability, in order to maintain correct relative probabilities among different paths, which are governed by photon transport physics. We developed a package gMMC on GPU with this new scheme implemented. The performance of gMMC was tested in a sample problem of CBCT projection simulation for a homogeneous object. The results were compared to those obtained using gMCDRR, a GPU-based MC tool with the conventional particle-by-particle simulation scheme. Results: Calculated scattered photon signals in gMMC agreed with those from gMCDRR with a relative difference of 3%. It took 3.1 hr. for gMCDRR to simulate 7.8e11 photons and 246.5 sec for gMMC to simulate 1.4e10 paths. Under this setting, both results attained the same ∼2% statistical uncertainty. Hence, a speed-up factor of ∼45.3 was achieved by this new path-by-path simulation scheme, where all the computations were spent on those photons contributing to the detector signal. Conclusion: We innovatively proposed a novel path-by-path simulation scheme that enabled a significant efficiency enhancement for MC particle

  13. SU-E-T-58: A Novel Monte Carlo Photon Transport Simulation Scheme and Its Application in Cone Beam CT Projection Simulation

    International Nuclear Information System (INIS)

    Xu, Y; Tian, Z; Jiang, S; Jia, X; Zhou, L

    2015-01-01

    Purpose: Monte Carlo (MC) simulation is an important tool to solve radiotherapy and medical imaging problems. Low computational efficiency hinders its wide applications. Conventionally, MC is performed in a particle-by -particle fashion. The lack of control on particle trajectory is a main cause of low efficiency in some applications. Take cone beam CT (CBCT) projection simulation as an example, significant amount of computations were wasted on transporting photons that do not reach the detector. To solve this problem, we propose an innovative MC simulation scheme with a path-by-path sampling method. Methods: Consider a photon path starting at the x-ray source. After going through a set of interactions, it ends at the detector. In the proposed scheme, we sampled an entire photon path each time. Metropolis-Hasting algorithm was employed to accept/reject a sampled path based on a calculated acceptance probability, in order to maintain correct relative probabilities among different paths, which are governed by photon transport physics. We developed a package gMMC on GPU with this new scheme implemented. The performance of gMMC was tested in a sample problem of CBCT projection simulation for a homogeneous object. The results were compared to those obtained using gMCDRR, a GPU-based MC tool with the conventional particle-by-particle simulation scheme. Results: Calculated scattered photon signals in gMMC agreed with those from gMCDRR with a relative difference of 3%. It took 3.1 hr. for gMCDRR to simulate 7.8e11 photons and 246.5 sec for gMMC to simulate 1.4e10 paths. Under this setting, both results attained the same ∼2% statistical uncertainty. Hence, a speed-up factor of ∼45.3 was achieved by this new path-by-path simulation scheme, where all the computations were spent on those photons contributing to the detector signal. Conclusion: We innovatively proposed a novel path-by-path simulation scheme that enabled a significant efficiency enhancement for MC particle

  14. Numerical simulation of the debris flow dynamics with an upwind scheme and specific friction treatment

    Science.gov (United States)

    Sánchez Burillo, Guillermo; Beguería, Santiago; Latorre, Borja; Burguete, Javier

    2014-05-01

    Debris flows, snow and rock avalanches, mud and earth flows are often modeled by means of a particular realization of the so called shallow water equations (SWE). Indeed, a number of simulation models have been already developed [1], [2], [3], [4], [5], [6], [7]. Debris flow equations differ from shallow water equations in two main aspects. These are (a) strong bed gradient and (b) rheology friction terms that differ from the traditional SWE. A systematic analysis of the numerical solution of the hyperbolic system of equations rising from the shallow water equations with different rheological laws has not been done. Despite great efforts have been done to deal with friction expressions common in hydraulics (such as Manning friction), landslide rheologies are characterized by more complicated expressions that may deal to unphysical solutions if not treated carefully. In this work, a software that solves the time evolution of sliding masses over complex bed configurations is presented. The set of non- linear equations is treated by means of a first order upwind explicit scheme, and the friction contribution to the dynamics is treated with a suited numerical scheme [8]. In addition, the software incorporates various rheological models to accommodate for different flow types, such as the Voellmy frictional model [9] for rock and debris avalanches, or the Herschley-Bulkley model for debris and mud flows. The aim of this contribution is to release this code as a free, open source tool for the simulation of mass movements, and to encourage the scientific community to make use of it. The code uses as input data the friction coefficients and two input files: the topography of the bed and the initial (pre-failure) position of the sliding mass. In addition, another file with the final (post-event) position of the sliding mass, if desired, can be introduced to be compared with the simulation obtained result. If the deposited mass is given, an error estimation is computed by

  15. Simulation of coupled flow and mechanical deformation using IMplicit Pressure-Displacement Explicit Saturation (IMPDES) scheme

    KAUST Repository

    El-Amin, Mohamed

    2012-01-01

    The problem of coupled structural deformation with two-phase flow in porous media is solved numerically using cellcentered finite difference (CCFD) method. In order to solve the system of governed partial differential equations, the implicit pressure explicit saturation (IMPES) scheme that governs flow equations is combined with the the implicit displacement scheme. The combined scheme may be called IMplicit Pressure-Displacement Explicit Saturation (IMPDES). The pressure distribution for each cell along the entire domain is given by the implicit difference equation. Also, the deformation equations are discretized implicitly. Using the obtained pressure, velocity is evaluated explicitly, while, using the upwind scheme, the saturation is obtained explicitly. Moreover, the stability analysis of the present scheme has been introduced and the stability condition is determined.

  16. Contaminant flow and transport simulation in cracked porous media using locally conservative schemes

    KAUST Repository

    Song, Pu

    2012-10-25

    The purpose of this paper is to analyze some features of contaminant flow passing through cracked porous medium, such as the influence of fracture network on the advection and diffusion of contaminant species, the impact of adsorption on the overall transport of contaminant wastes. In order to precisely describe the whole process, we firstly build the mathematical model to simulate this problem numerically. Taking into consideration of the characteristics of contaminant flow, we employ two partial differential equations to formulate the whole problem. One is flow equation; the other is reactive transport equation. The first equation is used to describe the total flow of contaminant wastes, which is based on Darcy law. The second one will characterize the adsorption, diffusion and convection behavior of contaminant species, which describes most features of contaminant flow we are interested in. After the construction of numerical model, we apply locally conservative and compatible algorithms to solve this mathematical model. Specifically, we apply Mixed Finite Element (MFE) method to the flow equation and Discontinuous Galerkin (DG) method for the transport equation. MFE has a good convergence rate and numerical accuracy for Darcy velocity. DG is more flexible and can be used to deal with irregular meshes, as well as little numerical diffusion. With these two numerical means, we investigate the sensitivity analysis of different features of contaminant flow in our model, such as diffusion, permeability and fracture density. In particular, we study K d values which represent the distribution of contaminant wastes between the solid and liquid phases. We also make omparisons of two different schemes and discuss the advantages of both methods. © 2012 Global Science Press.

  17. A correction scheme for thermal conductivity measurement using the comparative cut-bar technique based on 3D numerical simulation

    International Nuclear Information System (INIS)

    Xing, Changhu; Folsom, Charles; Jensen, Colby; Ban, Heng; Marshall, Douglas W

    2014-01-01

    As an important factor affecting the accuracy of thermal conductivity measurement, systematic (bias) error in the guarded comparative axial heat flow (cut-bar) method was mostly neglected by previous researches. This bias is primarily due to the thermal conductivity mismatch between sample and meter bars (reference), which is common for a sample of unknown thermal conductivity. A correction scheme, based on finite element simulation of the measurement system, was proposed to reduce the magnitude of the overall measurement uncertainty. This scheme was experimentally validated by applying corrections on four types of sample measurements in which the specimen thermal conductivity is much smaller, slightly smaller, equal and much larger than that of the meter bar. As an alternative to the optimum guarding technique proposed before, the correction scheme can be used to minimize the uncertainty contribution from the measurement system with non-optimal guarding conditions. It is especially necessary for large thermal conductivity mismatches between sample and meter bars. (paper)

  18. Simulation of coupled flow and mechanical deformation using IMplicit Pressure-Displacement Explicit Saturation (IMPDES) scheme

    KAUST Repository

    El-Amin, Mohamed; Negara, Ardiansyah; Salama, Amgad; Sun, Shuyu

    2012-01-01

    cell along the entire domain is given by the implicit difference equation. Also, the deformation equations are discretized implicitly. Using the obtained pressure, velocity is evaluated explicitly, while, using the upwind scheme, the saturation

  19. An Analysis of an Implicit Factored Scheme for Simulating Shock Waves

    Science.gov (United States)

    1988-05-01

    can cope with a wide range of boundary conditions and equations of state, For modelling -( shock waves in solids, elastic- plastic terms must also be...positive caracteristic speeds. One-sided schemes have superior dissipative and dispersive properties compared to those of centered schemes (Steger and...Elastic- plastic con. ditions must be- incorporated into the problem and usually the addition of suitable bource or sink terms to c-’ustion (1

  20. Influence of bulk microphysics schemes upon Weather Research and Forecasting (WRF) version 3.6.1 nor'easter simulations

    Science.gov (United States)

    Nicholls, Stephen D.; Decker, Steven G.; Tao, Wei-Kuo; Lang, Stephen E.; Shi, Jainn J.; Mohr, Karen I.

    2017-03-01

    This study evaluated the impact of five single- or double-moment bulk microphysics schemes (BMPSs) on Weather Research and Forecasting model (WRF) simulations of seven intense wintertime cyclones impacting the mid-Atlantic United States; 5-day long WRF simulations were initialized roughly 24 h prior to the onset of coastal cyclogenesis off the North Carolina coastline. In all, 35 model simulations (five BMPSs and seven cases) were run and their associated microphysics-related storm properties (hydrometer mixing ratios, precipitation, and radar reflectivity) were evaluated against model analysis and available gridded radar and ground-based precipitation products. Inter-BMPS comparisons of column-integrated mixing ratios and mixing ratio profiles reveal little variability in non-frozen hydrometeor species due to their shared programming heritage, yet their assumptions concerning snow and graupel intercepts, ice supersaturation, snow and graupel density maps, and terminal velocities led to considerable variability in both simulated frozen hydrometeor species and radar reflectivity. WRF-simulated precipitation fields exhibit minor spatiotemporal variability amongst BMPSs, yet their spatial extent is largely conserved. Compared to ground-based precipitation data, WRF simulations demonstrate low-to-moderate (0.217-0.414) threat scores and a rainfall distribution shifted toward higher values. Finally, an analysis of WRF and gridded radar reflectivity data via contoured frequency with altitude diagrams (CFADs) reveals notable variability amongst BMPSs, where better performing schemes favored lower graupel mixing ratios and better underlying aggregation assumptions.

  1. Effects of multilayer snow scheme on the simulation of snow: Offline Noah and coupled with NCEP CFSv2

    Science.gov (United States)

    Saha, Subodh Kumar; Sujith, K.; Pokhrel, Samir; Chaudhari, Hemantkumar S.; Hazra, Anupam

    2017-03-01

    The Noah version 2.7.1 is a moderately complex land surface model (LSM), with a single layer snowpack, combined with vegetation and underlying soil layer. Many previous studies have pointed out biases in the simulation of snow, which may hinder the skill of a forecasting system coupled with the Noah. In order to improve the simulation of snow by the Noah, a multilayer snow scheme (up to a maximum of six layers) is introduced. As Noah is the land surface component of the Climate Forecast System version 2 (CFSv2) of the National Centers for Environmental Prediction (NCEP), the modified Noah is also coupled with the CFSv2. The offline LSM shows large improvements in the simulation of snow depth, snow water equivalent (SWE), and snow cover area during snow season (October to June). CFSv2 with the modified Noah reveals a dramatic improvements in the simulation of snow depth and 2 m air temperature and moderate improvements in SWE. As suggested in the previous diagnostic and sensitivity study, improvements in the simulation of snow by CFSv2 have lead to the reduction in dry bias over the Indian subcontinent (by a maximum of 2 mm d-1). The multilayer snow scheme shows promising results in the simulation of snow as well as Indian summer monsoon rainfall and hence this development may be the part of the future version of the CFS.

  2. Numerical Simulations of Reacting Flows Using Asynchrony-Tolerant Schemes for Exascale Computing

    Science.gov (United States)

    Cleary, Emmet; Konduri, Aditya; Chen, Jacqueline

    2017-11-01

    Communication and data synchronization between processing elements (PEs) are likely to pose a major challenge in scalability of solvers at the exascale. Recently developed asynchrony-tolerant (AT) finite difference schemes address this issue by relaxing communication and synchronization between PEs at a mathematical level while preserving accuracy, resulting in improved scalability. The performance of these schemes has been validated for simple linear and nonlinear homogeneous PDEs. However, many problems of practical interest are governed by highly nonlinear PDEs with source terms, whose solution may be sensitive to perturbations caused by communication asynchrony. The current work applies the AT schemes to combustion problems with chemical source terms, yielding a stiff system of PDEs with nonlinear source terms highly sensitive to temperature. Examples shown will use single-step and multi-step CH4 mechanisms for 1D premixed and nonpremixed flames. Error analysis will be discussed both in physical and spectral space. Results show that additional errors introduced by the AT schemes are negligible and the schemes preserve their accuracy. We acknowledge funding from the DOE Computational Science Graduate Fellowship administered by the Krell Institute.

  3. Parallel of semi-empirical results simulated by MCNP of X-ray spectra with a semiconductor; Paralelo de resultado semi- empiricos simulados por MCNPX de espectros de raios-X com um semicondutor

    Energy Technology Data Exchange (ETDEWEB)

    Santos, L.R.; Vivolo, V.; Potiens, M.P.A., E-mail: dossantos.lucasrodrigues@gmail.com [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Navarro, M.V.T.; Santos, W.S. [Universidade Federal de Uberlandia (INFIS/UFU), MG (Brazil). Instituto de Fisica

    2016-07-01

    The aim of this study was to use the MCNPX radiation transport code to simulate X-ray spectra generated by a constant voltage system in a CdTe semiconductor detector. As part of the validation process, we obtained a series of experimental spectra. Comparatively, in all cases there is a good correlation between the two spectra. There were no statistically significant differences between the experimental results with the simulated. (author)

  4. The Space-Time Conservative Schemes for Large-Scale, Time-Accurate Flow Simulations with Tetrahedral Meshes

    Science.gov (United States)

    Venkatachari, Balaji Shankar; Streett, Craig L.; Chang, Chau-Lyan; Friedlander, David J.; Wang, Xiao-Yen; Chang, Sin-Chung

    2016-01-01

    Despite decades of development of unstructured mesh methods, high-fidelity time-accurate simulations are still predominantly carried out on structured, or unstructured hexahedral meshes by using high-order finite-difference, weighted essentially non-oscillatory (WENO), or hybrid schemes formed by their combinations. In this work, the space-time conservation element solution element (CESE) method is used to simulate several flow problems including supersonic jet/shock interaction and its impact on launch vehicle acoustics, and direct numerical simulations of turbulent flows using tetrahedral meshes. This paper provides a status report for the continuing development of the space-time conservation element solution element (CESE) numerical and software framework under the Revolutionary Computational Aerosciences (RCA) project. Solution accuracy and large-scale parallel performance of the numerical framework is assessed with the goal of providing a viable paradigm for future high-fidelity flow physics simulations.

  5. An efficient shock-capturing scheme for simulating compressible homogeneous mixture flow

    Energy Technology Data Exchange (ETDEWEB)

    Dang, Son Tung; Ha, Cong Tu; Park, Warn Gyu [School of Mechanical Engineering, Pusan National University, Busan (Korea, Republic of); Jung, Chul Min [Advanced Naval Technology CenterNSRDI, ADD, Changwon (Korea, Republic of)

    2016-09-15

    This work is devoted to the development of a procedure for the numerical solution of Navier-Stokes equations for cavitating flows with and without ventilation based on a compressible, multiphase, homogeneous mixture model. The governing equations are discretized on a general structured grid using a high-resolution shock-capturing scheme in conjunction with appropriate limiters to prevent the generation of spurious solutions near shock waves or discontinuities. Two well-known limiters are examined, and a new limiter is proposed to enhance the accuracy and stability of the numerical scheme. A sensitivity analysis is first conducted to determine the relative influences of various model parameters on the solution. These parameters are adopted for the computation of water flows over a hemispherical body, conical body and a divergent/convergent nozzle. Finally, numerical calculations of ventilated supercavitating flows over a hemispherical cylinder body with a hot propulsive jet are conducted to verify the capabilities of the numerical scheme.

  6. An efficient shock-capturing scheme for simulating compressible homogeneous mixture flow

    International Nuclear Information System (INIS)

    Dang, Son Tung; Ha, Cong Tu; Park, Warn Gyu; Jung, Chul Min

    2016-01-01

    This work is devoted to the development of a procedure for the numerical solution of Navier-Stokes equations for cavitating flows with and without ventilation based on a compressible, multiphase, homogeneous mixture model. The governing equations are discretized on a general structured grid using a high-resolution shock-capturing scheme in conjunction with appropriate limiters to prevent the generation of spurious solutions near shock waves or discontinuities. Two well-known limiters are examined, and a new limiter is proposed to enhance the accuracy and stability of the numerical scheme. A sensitivity analysis is first conducted to determine the relative influences of various model parameters on the solution. These parameters are adopted for the computation of water flows over a hemispherical body, conical body and a divergent/convergent nozzle. Finally, numerical calculations of ventilated supercavitating flows over a hemispherical cylinder body with a hot propulsive jet are conducted to verify the capabilities of the numerical scheme

  7. Simulation analysis of security performance of DPSKOCDMA network via virtual user scheme

    Directory of Open Access Journals (Sweden)

    Vishav Jyoti

    2012-07-01

    Full Text Available A novel technique to enhance the security of an optical code division multipleaccess (OCDMA system against eavesdropping is proposed. It has been observed that whena single user is active in the network, an eavesdropper can easily sift the data beingtransmitted without decoding. To increase the security, a virtual user scheme is proposed andsimulated on a differential phase shift keying (DPSK OCDMA system. By using the virtualuser scheme, the security of the DPSK-OCDMA system can be effectively improved and themultiple access interference, which is generally considered to be a limitation of the OCDMAsystem, is used to increase the confidentiality of the system.

  8. Development of a discrete gas-kinetic scheme for simulation of two-dimensional viscous incompressible and compressible flows.

    Science.gov (United States)

    Yang, L M; Shu, C; Wang, Y

    2016-03-01

    In this work, a discrete gas-kinetic scheme (DGKS) is presented for simulation of two-dimensional viscous incompressible and compressible flows. This scheme is developed from the circular function-based GKS, which was recently proposed by Shu and his co-workers [L. M. Yang, C. Shu, and J. Wu, J. Comput. Phys. 274, 611 (2014)]. For the circular function-based GKS, the integrals for conservation forms of moments in the infinity domain for the Maxwellian function-based GKS are simplified to those integrals along the circle. As a result, the explicit formulations of conservative variables and fluxes are derived. However, these explicit formulations of circular function-based GKS for viscous flows are still complicated, which may not be easy for the application by new users. By using certain discrete points to represent the circle in the phase velocity space, the complicated formulations can be replaced by a simple solution process. The basic requirement is that the conservation forms of moments for the circular function-based GKS can be accurately satisfied by weighted summation of distribution functions at discrete points. In this work, it is shown that integral quadrature by four discrete points on the circle, which forms the D2Q4 discrete velocity model, can exactly match the integrals. Numerical results showed that the present scheme can provide accurate numerical results for incompressible and compressible viscous flows with roughly the same computational cost as that needed by the Roe scheme.

  9. Efficient and stable model reduction scheme for the numerical simulation of broadband acoustic metamaterials

    DEFF Research Database (Denmark)

    Hyun, Jaeyub; Kook, Junghwan; Wang, Semyung

    2015-01-01

    ) as a basis vector. The proposed AQSRV-based model reduction scheme has the following two representative features: (1) Multiple frequency subintervals and (2) Adaptive selection of the subinterval information (i.e., the proper number and location of the center frequencies) and basis vector at each subinterval...

  10. RELAP5 two-phase fluid model and numerical scheme for economic LWR system simulation

    International Nuclear Information System (INIS)

    Ransom, V.H.; Wagner, R.J.; Trapp, J.A.

    1981-01-01

    The RELAP5 two-phase fluid model and the associated numerical scheme are summarized. The experience accrued in development of a fast running light water reactor system transient analysis code is reviewed and example of the code application are given

  11. Modeling of the phase equilibria of polystyrene in methylcyclohexane with semi-empirical quantum mechanical methods I

    DEFF Research Database (Denmark)

    Wilczura-Wachnik, H.; Jonsdottir, Svava Osk

    2003-01-01

    for the repeating unit of the polymer, the intermolecular interaction energies between the solvent molecule and the polymer were simulated. The semiempirical quantum mechanical method AM1, and a method for sampling relevant internal orientations for a pair of molecules developed previously were used. Interaction...

  12. Assessment of WRF microphysics schemes to simulate extreme precipitation events from the perspective of GMI radiative signatures

    Science.gov (United States)

    Choi, Y.; Shin, D. B.; Joh, M.

    2015-12-01

    Numerical simulations of precipitation depend to a large degree on the assumed cloud microphysics schemes representing the formation, growth and fallout of cloud droplets and ice crystals. Recent studies show that assumed cloud microphysics play a major role not only in forecasting precipitation, especially in cases of extreme precipitation events, but also in the quality of the passive microwave rainfall estimation. Evaluations of the various Weather Research Forecasting (WRF) model microphysics schemes in this study are based on a method that was originally developed to construct the a-priori databases of precipitation profiles and associated brightness temperatures (TBs) for precipitation retrievals. This methodology generates three-dimensional (3D) precipitation fields by matching the GPM dual frequency radar (DPR) reflectivity profiles with those calculated from cloud resolving model (CRM)-derived hydrometeor profiles. The method eventually provides 3D simulated precipitation fields over the DPR scan swaths. That is, atmospheric and hydrometeor profiles can be generated at each DPR pixel based on CRM and DPR reflectivity profiles. The generated raining systems over DPR observation fields can be applied to any radiometers that are unaccompanied with a radar for microwave radiative calculation with consideration of each sensor's channel and field of view. Assessment of the WRF model microphysics schemes for several typhoon cases in terms of emission and scattering signals of GMI will be discussed.

  13. Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.

    Science.gov (United States)

    Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex; Niklasson, Anders M N; Head-Gordon, Teresa; Skylaris, Chris-Kriton

    2017-03-28

    Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities are treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes-in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.

  14. Semi-empirical proton binding constants for natural organic matter

    Science.gov (United States)

    Matynia, Anthony; Lenoir, Thomas; Causse, Benjamin; Spadini, Lorenzo; Jacquet, Thierry; Manceau, Alain

    2010-03-01

    semi-empirical structural approach, and its usefulness to assess the plausibility of proton stability constants derived from simulations of titration data.

  15. On the two weighting scheme for δf collisional transport simulation

    International Nuclear Information System (INIS)

    Okamoto, M.; Nakajima, N.; Wang, W.

    1999-08-01

    The validity is given to the newly proposed two weighting δf scheme (Wang et al., Research Report of National Institute for Fusion Science NIFS-588, 1999) for collisional or neoclassical transport calculations, which can solve the drift kinetic equation taking account of effects of steep plasma gradients, large radial electric field, finite banana width, and the non-standard orbit topology near the axis. The marker density functions in weight equations are successively solved by using the idea of δf method and a hierarchy of equations for weight and marker density functions is obtained. These hierarchy equations are solved by choosing an appropriate source function for each marker density. Thus the validity of the two weighting δf scheme is mathematically proved. (author)

  16. Comparison of different interpolation operators including nonlinear subdivision schemes in the simulation of particle trajectories

    International Nuclear Information System (INIS)

    Bensiali, Bouchra; Bodi, Kowsik; Ciraolo, Guido; Ghendrih, Philippe; Liandrat, Jacques

    2013-01-01

    In this work, we compare different interpolation operators in the context of particle tracking with an emphasis on situations involving velocity field with steep gradients. Since, in this case, most classical methods give rise to the Gibbs phenomenon (generation of oscillations near discontinuities), we present new methods for particle tracking based on subdivision schemes and especially on the Piecewise Parabolic Harmonic (PPH) scheme which has shown its advantage in image processing in presence of strong contrasts. First an analytic univariate case with a discontinuous velocity field is considered in order to highlight the effect of the Gibbs phenomenon on trajectory calculation. Theoretical results are provided. Then, we show, regardless of the interpolation method, the need to use a conservative approach when integrating a conservative problem with a velocity field deriving from a potential. Finally, the PPH scheme is applied in a more realistic case of a time-dependent potential encountered in the edge turbulence of magnetically confined plasmas, to compare the propagation of density structures (turbulence bursts) with the dynamics of test particles. This study highlights the difference between particle transport and density transport in turbulent fields

  17. Calculation of dynamic and electronic properties of perfect and defect crystals by semiempirical quantum mechanical methods

    International Nuclear Information System (INIS)

    Zunger, A.

    1975-07-01

    Semiempirical all-valence-electron LCAO methods, that were previously used to study the electronic structure of molecules are applied to three problems in solid state physics: the electronic band structure of covalent crystals, point defect problems in solids and lattice dynamical study of molecular crystals. Calculation methods for the electronic band structure of regular solids are introduced and problems regarding the computation of the density matrix in solids are discussed. Three models for treating the electronic eigenvalue problem in the solid, within the proposed calculation schemes, are discussed and the proposed models and calculation schemes are applied to the calculation of the electronic structure of several solids belonging to different crystal types. The calculation models also describe electronic properties of deep defects in covalent insulating crystals. The possible usefulness of the semieipirical LCAO methods in determining the first order intermolecular interaction potential in solids and an improved model for treating the lattice dynamics and related thermodynamical properties of molecular solids are presented. The improved lattice dynamical is used to compute phonon dispersion curves, phonon density of states, stable unit cell structure, lattice heat capacity and thermal crystal parameters, in α and γ-N 2 crystals, using the N 2 -N 2 intermolecular interaction potential that has been computed from the semiempirical LCAO methods. (B.G.)

  18. A convergent 2D finite-difference scheme for the Dirac–Poisson system and the simulation of graphene

    International Nuclear Information System (INIS)

    Brinkman, D.; Heitzinger, C.; Markowich, P.A.

    2014-01-01

    We present a convergent finite-difference scheme of second order in both space and time for the 2D electromagnetic Dirac equation. We apply this method in the self-consistent Dirac–Poisson system to the simulation of graphene. The model is justified for low energies, where the particles have wave vectors sufficiently close to the Dirac points. In particular, we demonstrate that our method can be used to calculate solutions of the Dirac–Poisson system where potentials act as beam splitters or Veselago lenses

  19. A convergent 2D finite-difference scheme for the Dirac-Poisson system and the simulation of graphene

    KAUST Repository

    Brinkman, Daniel; Heitzinger, Clemens Heitzinger; Markowich, Peter A.

    2014-01-01

    We present a convergent finite-difference scheme of second order in both space and time for the 2D electromagnetic Dirac equation. We apply this method in the self-consistent Dirac-Poisson system to the simulation of graphene. The model is justified for low energies, where the particles have wave vectors sufficiently close to the Dirac points. In particular, we demonstrate that our method can be used to calculate solutions of the Dirac-Poisson system where potentials act as beam splitters or Veselago lenses. © 2013 Elsevier Inc.

  20. Simple supercapacitor charging scheme of an electric vehicle on small-scale hardware simulator: a prototype development for education purpose

    Directory of Open Access Journals (Sweden)

    Adnan Rafi Al Tahtawi

    2016-12-01

    Full Text Available Supercapacitor is one of electrical energy sources that have faster charging-discharging times when compared to other power sources, such as battery and fuel cell. Therefore, it is often used as an additional power source in an electric vehicle. In this paper, a prototype of small-scale electric vehicle simulator (EVS is built and a simple charging scheme of supercapacitor is used for education purpose. EVS is an electric vehicle prototype which can show the vehicle’s powertrain on small-scale configuration. Main components of this device are two direct current motors (DCMs with a linked axis of rotation. Therefore one of them will be able to act as a generator. The supercapacitor charging scheme is employed by controlling the relays. The hardware experimental result shows that the averages of charging current are proportional to the maximum slope angle of the road profiles. This scheme is simple due to the EVS utility and it is useful for education purpose.

  1. Semi-empirical Determination of Detection Efficiency for Voluminous Source by Effective Solid Angle Method

    Energy Technology Data Exchange (ETDEWEB)

    Kang, M. Y.; Kim, J. H.; Choi, H. D. [Seoul National Univ., Seoul (Korea, Republic of); Sun, G. M. [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2014-05-15

    In the field of γ-ray measurements, the determination of full energy (FE) absorption peak efficiency for a voluminous sample is difficult, because the preparation of the certified radiation source with the same chemical composition and geometry for the original voluminous sample is not easy. In order to solve this inconvenience, simulation or semi-empirical methods are preferred in many cases. Effective Solid Angle (ESA) Code which includes semi-empirical approach has been developed by the Applied Nuclear Physics Group in Seoul National University. In this study, we validated ESA code by using Marinelli type voluminous KRISS (Korea Research Institute of Standards and Science) CRM (Certified Reference Materials) sources and IAEA standard γ-ray point sources. And semi-empirically determined efficiency curve for voluminous source by using the ESA code is compared with the experimental value. We calculated the efficiency curve of voluminous source from the measured efficiency of standard point source by using the ESA code. We will carry out the ESA code validation by measurement of various CRM volume sources with detector of different efficiency.

  2. A high-order solver for aerodynamic flow simulations and comparison of different numerical schemes

    Science.gov (United States)

    Mikhaylov, Sergey; Morozov, Alexander; Podaruev, Vladimir; Troshin, Alexey

    2017-11-01

    An implementation of high order of accuracy Discontinuous Galerkin method is presented. Reconstruction is done for the conservative variables. Gradients are calculated using the BR2 method. Coordinate transformations are done by serendipity elements. In computations with schemes of order higher than 2, curvature of the mesh lines is taken into account. A comparison with finite volume methods is performed, including WENO method with linear weights and single quadrature point on a cell side. The results of the following classical tests are presented: subsonic flow around a circular cylinder in an ideal gas, convection of two-dimensional isentropic vortex, and decay of the Taylor-Green vortex.

  3. Evaluation of planetary boundary layer schemes in meso-scale simulations above the North and Baltic Sea

    Science.gov (United States)

    Wurps, Hauke; Tambke, Jens; Steinfeld, Gerald; von Bremen, Lueder

    2014-05-01

    The development and design of wind energy converters for offshore wind farms require profound knowledge of the wind profile in the lower atmosphere. Especially an accurate and reliable estimation of turbulence, shear and veer are necessary for the prediction of energy production and loads. Currently existing wind energy turbines in the North Sea have hub heights of around 90 m and upper tip heights around 150 m, which is already higher than the highest measurement masts (e.g. FINO1: 103 m). The next generation of wind turbines will clearly outrange these altitudes, so the interest is to examine the atmosphere's properties above the North Sea up to 300 m. Therefore, besides the Prandtl layer also the Ekman layer has to be taken into account, which implies that changes of the wind direction with height become more relevant. For this investigation we use the Weather Research and Forecasting Model (WRF), a meso-scale numerical weather prediction system. In this study we compare different planetary boundary layer (PBL) schemes (MYJ, MYNN, QNSE) with the same high quality input from ECMWF used as boundary conditions (ERA-Interim). It was found in previous studies that the quality of the boundary conditions is crucially important for the accuracy of comparisons between different PBL schemes. This is due to the fact that the major source of meso-scale simulation errors is introduced by the driving boundary conditions and not by the different schemes of the meso-scale model itself. Hence, small differences in results from different PBL schemes can be distorted arbitrarily by coarse input data. For instance, ERA-Interim data leads to meso-scale RMSE values of 1.4 m/s at 100 m height above sea surface with mean wind speeds around 10 m/s, whereas other Reanalysis products lead to RMSEs larger than 2 m/s. Second, we compare our simulations to operational NWP results from the COSMO model (run by the DWD). In addition to the wind profile, also the turbulent kinetic energy (TKE

  4. Comparison of improved finite-difference WENO schemes for the implicit large eddy simulation of turbulent non-reacting and reacting high-speed shear flows

    International Nuclear Information System (INIS)

    Zhao, S.; Lardjane, N.; Fedioun, I.

    2014-01-01

    Improved WENO schemes, Z, M, and their combination MZ, originally designed to capture sharper discontinuities than the classical fifth order Jiang-Shu scheme does, are evaluated for the purpose of implicit large eddy simulation of free shear flows. 1D Fourier analysis of errors reveals the built-in filter and dissipative properties of the schemes, which are subsequently applied to the canonical Rayleigh-Taylor and Taylor-Green flows. Large eddy simulations of a transonic non-reacting and a supersonic reacting air/H2 jets are then performed at resolution 128 * 128 * 512, showing no significant difference in the flow statistics. However, the computational time varies from one scheme to the other, the Z scheme providing the smaller wall-time due to larger allowed time steps. (authors)

  5. Idealized Simulations of a Squall Line from the MC3E Field Campaign Applying Three Bin Microphysics Schemes: Dynamic and Thermodynamic Structure

    Energy Technology Data Exchange (ETDEWEB)

    Xue, Lulin [National Center for Atmospheric Research, Boulder, Colorado; Fan, Jiwen [Pacific Northwest National Laboratory, Richland, Washington; Lebo, Zachary J. [University of Wyoming, Laramie, Wyoming; Wu, Wei [National Center for Atmospheric Research, Boulder, Colorado; University of Illinois at Urbana–Champaign, Urbana, Illinois; Morrison, Hugh [National Center for Atmospheric Research, Boulder, Colorado; Grabowski, Wojciech W. [National Center for Atmospheric Research, Boulder, Colorado; Chu, Xia [University of Wyoming, Laramie, Wyoming; Geresdi, István [University of Pécs, Pécs, Hungary; North, Kirk [McGill University, Montréal, Québec, Canada; Stenz, Ronald [University of North Dakota, Grand Forks, North Dakota; Gao, Yang [Pacific Northwest National Laboratory, Richland, Washington; Lou, Xiaofeng [Chinese Academy of Meteorological Sciences, Beijing, China; Bansemer, Aaron [National Center for Atmospheric Research, Boulder, Colorado; Heymsfield, Andrew J. [National Center for Atmospheric Research, Boulder, Colorado; McFarquhar, Greg M. [National Center for Atmospheric Research, Boulder, Colorado; University of Illinois at Urbana–Champaign, Urbana, Illinois; Rasmussen, Roy M. [National Center for Atmospheric Research, Boulder, Colorado

    2017-12-01

    The squall line event on May 20, 2011, during the Midlatitude Continental Convective Clouds (MC3E) field campaign has been simulated by three bin (spectral) microphysics schemes coupled into the Weather Research and Forecasting (WRF) model. Semi-idealized three-dimensional simulations driven by temperature and moisture profiles acquired by a radiosonde released in the pre-convection environment at 1200 UTC in Morris, Oklahoma show that each scheme produced a squall line with features broadly consistent with the observed storm characteristics. However, substantial differences in the details of the simulated dynamic and thermodynamic structure are evident. These differences are attributed to different algorithms and numerical representations of microphysical processes, assumptions of the hydrometeor processes and properties, especially ice particle mass, density, and terminal velocity relationships with size, and the resulting interactions between the microphysics, cold pool, and dynamics. This study shows that different bin microphysics schemes, designed to be conceptually more realistic and thus arguably more accurate than bulk microphysics schemes, still simulate a wide spread of microphysical, thermodynamic, and dynamic characteristics of a squall line, qualitatively similar to the spread of squall line characteristics using various bulk schemes. Future work may focus on improving the representation of ice particle properties in bin schemes to reduce this uncertainty and using the similar assumptions for all schemes to isolate the impact of physics from numerics.

  6. Off-lattice pattern recognition scheme for kinetic Monte Carlo simulations

    International Nuclear Information System (INIS)

    Nandipati, Giridhar; Kara, Abdelkader; Shah, Syed Islamuddin; Rahman, Talat S.

    2012-01-01

    We report the development of a pattern-recognition scheme for the off-lattice self-learning kinetic Monte Carlo (KMC) method, one that is simple and flexible enough that it can be applied to all types of surfaces. In this scheme, to uniquely identify the local environment and associated processes involving three-dimensional (3D) motion of an atom or atoms, space around a central atom is divided into 3D rectangular boxes. The dimensions and the number of 3D boxes are determined by the accuracy with which a process needs to be identified and a process is described as the central atom moving to a neighboring vacant box accompanied by the motion of any other atom or atoms in its surrounding boxes. As a test of this method to we apply it to examine the decay of 3D Cu islands on the Cu(100) and to the surface diffusion of a Cu monomer and a dimer on Cu(111) and compare the results and computational efficiency to those available in the literature.

  7. Numerical scheme of WAHA code for simulation of fast transients in piping systems

    International Nuclear Information System (INIS)

    Iztok Tiselj

    2005-01-01

    Full text of publication follows: A research project of the 5. EU program entitled 'Two-phase flow water hammer transients and induced loads on materials and structures of nuclear power plants' (WAHA loads) has been initiated in Fall 2000 and ended in Spring 2004. Numerical scheme used in WAHA code is responsibility of 'Jozef Stefan Institute and is briefly described in the present work. Mathematical model is based on a 6-equation two-fluid model for inhomogeneous non-equilibrium two-phase flow, which can be written in vectorial form as: A δΨ-vector/δt + B δΨ-vector/δx = S-vector. Hyperbolicity of the equations is a prerequisite and is ensured with virtual mass term and interfacial pressure term, however, equations are not unconditionally hyperbolic. Flow-regime map used in WAHA code consists of dispersed, and horizontally stratified flow correlations. The closure laws describe interface heat and mass transfer (condensation model, flashing...), the inter-phase friction, and wall friction. For the modeling of water hammer additional terms due to the pipe elasticity are considered. For the calculation of the thermodynamic state a new set of water properties subroutines was created. Numerical scheme of the WAHA code is based on Godunov characteristic upwind methods. Advanced numerical methods based on high-resolution shock-capturing schemes, which were originally developed for high-speed gas dynamics are used. These schemes produce solutions with a substantially reduced numerical diffusion and allow the accurate modeling of flow discontinuities. Code is using non-conservative variables Ψ-vector = (p, α, ν f , ν g , u f , u g ), however, according to current experience, the non-conservation is not a major problem for the fast transients like water hammers. The following operator splitting is used in the code: 1) Convection and non-relaxation source terms: A δΨ-vector/δt + B δΨ-vector/δx S-vector non relaxation 2) Relaxation (inter-phase exchange) source

  8. Simulating the effect of water management decisions on groundwater flow and quality in the Kyzylkum Irrigation Scheme, Kazakhstan

    Science.gov (United States)

    Naudascher, R. M.; Marti, B. S.; Siegfried, T.; Wolfgang, K.; Anselm, K.

    2017-12-01

    The Kyzylkum Irrigation Scheme lies north of the Chardara reservoir on the banks of the river Syr Darya in South Kazakhstan. It was designed as a model Scheme and developed to a size of 74'000 ha during Soviet times for rice and cotton production. However, since the 1990s only very limited funds were available for maintenance and as a result, problems like water logging and salinization of soils and groundwater are now omnipresent in the scheme. The aim of this study was to develop a numerical groundwater flow model for the region in Modflow and to evaluate the effect of various infrastructure investments on phreatic evaporation (a major driver for soil salinization). Decadal groundwater observation data from 2011 to 2015 were used to calibrate the annual model and to validate the monthly model. Scenarios simulated were (partial) lining of main and/or secondary and tertiary canal system, improvement of drainage via horizontal canals or pumps, combinations of these and a joint groundwater-surface-water use scenario. Although the annual average model is sufficient to evaluate the yearly water balance, the transient model is a prerequisite for analysing measures against water logging and salinization, both of which feature strong seasonality. The transient simulation shows that a combination of leakage reduction (lining of canals) and drainage improvement measures is needed to lower the groundwater levels enough to avoid phreatic evaporation. To save water, joint surface water and groundwater irrigation can be applied in areas where groundwater salinity is low enough but without proper lining of canals, it is not sufficient to mitigate the ongoing soil degradation due to salinization and water logging.

  9. Girsanov's transformation based variance reduced Monte Carlo simulation schemes for reliability estimation in nonlinear stochastic dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Kanjilal, Oindrila, E-mail: oindrila@civil.iisc.ernet.in; Manohar, C.S., E-mail: manohar@civil.iisc.ernet.in

    2017-07-15

    The study considers the problem of simulation based time variant reliability analysis of nonlinear randomly excited dynamical systems. Attention is focused on importance sampling strategies based on the application of Girsanov's transformation method. Controls which minimize the distance function, as in the first order reliability method (FORM), are shown to minimize a bound on the sampling variance of the estimator for the probability of failure. Two schemes based on the application of calculus of variations for selecting control signals are proposed: the first obtains the control force as the solution of a two-point nonlinear boundary value problem, and, the second explores the application of the Volterra series in characterizing the controls. The relative merits of these schemes, vis-à-vis the method based on ideas from the FORM, are discussed. Illustrative examples, involving archetypal single degree of freedom (dof) nonlinear oscillators, and a multi-degree of freedom nonlinear dynamical system, are presented. The credentials of the proposed procedures are established by comparing the solutions with pertinent results from direct Monte Carlo simulations. - Highlights: • The distance minimizing control forces minimize a bound on the sampling variance. • Establishing Girsanov controls via solution of a two-point boundary value problem. • Girsanov controls via Volterra's series representation for the transfer functions.

  10. A conservative scheme of drift kinetic electrons for gyrokinetic simulation of kinetic-MHD processes in toroidal plasmas

    Science.gov (United States)

    Bao, J.; Liu, D.; Lin, Z.

    2017-10-01

    A conservative scheme of drift kinetic electrons for gyrokinetic simulations of kinetic-magnetohydrodynamic processes in toroidal plasmas has been formulated and verified. Both vector potential and electron perturbed distribution function are decomposed into adiabatic part with analytic solution and non-adiabatic part solved numerically. The adiabatic parallel electric field is solved directly from the electron adiabatic response, resulting in a high degree of accuracy. The consistency between electrostatic potential and parallel vector potential is enforced by using the electron continuity equation. Since particles are only used to calculate the non-adiabatic response, which is used to calculate the non-adiabatic vector potential through Ohm's law, the conservative scheme minimizes the electron particle noise and mitigates the cancellation problem. Linear dispersion relations of the kinetic Alfvén wave and the collisionless tearing mode in cylindrical geometry have been verified in gyrokinetic toroidal code simulations, which show that the perpendicular grid size can be larger than the electron collisionless skin depth when the mode wavelength is longer than the electron skin depth.

  11. An efficient and stable hydrodynamic model with novel source term discretization schemes for overland flow and flood simulations

    Science.gov (United States)

    Xia, Xilin; Liang, Qiuhua; Ming, Xiaodong; Hou, Jingming

    2017-05-01

    Numerical models solving the full 2-D shallow water equations (SWEs) have been increasingly used to simulate overland flows and better understand the transient flow dynamics of flash floods in a catchment. However, there still exist key challenges that have not yet been resolved for the development of fully dynamic overland flow models, related to (1) the difficulty of maintaining numerical stability and accuracy in the limit of disappearing water depth and (2) inaccurate estimation of velocities and discharges on slopes as a result of strong nonlinearity of friction terms. This paper aims to tackle these key research challenges and present a new numerical scheme for accurately and efficiently modeling large-scale transient overland flows over complex terrains. The proposed scheme features a novel surface reconstruction method (SRM) to correctly compute slope source terms and maintain numerical stability at small water depth, and a new implicit discretization method to handle the highly nonlinear friction terms. The resulting shallow water overland flow model is first validated against analytical and experimental test cases and then applied to simulate a hypothetic rainfall event in the 42 km2 Haltwhistle Burn, UK.

  12. Speeding up Monte Carlo molecular simulation by a non-conservative early rejection scheme

    KAUST Repository

    Kadoura, Ahmad Salim; Salama, Amgad; Sun, Shuyu

    2015-01-01

    Monte Carlo (MC) molecular simulation describes fluid systems with rich information, and it is capable of predicting many fluid properties of engineering interest. In general, it is more accurate and representative than equations of state

  13. Dynamic Simulation of a Trigeneration Scheme for Domestic Purposes Based on Hybrid Techniques

    Directory of Open Access Journals (Sweden)

    Luis Acevedo

    2016-11-01

    Full Text Available In this paper, the design of a system providing electricity by coupling photovoltaic/thermal (PVT collectors and a wind turbine (WT, sanitary hot water (SHW coming from the PVT and evacuated tube collectors (ETCs and fresh water (FW produced in two seawater desalting facilities (membrane distillation, MD, and reverse osmosis, RO, has been carefully analyzed by means of a dynamic model developed in TRNSYS®. This analysis is compulsory to operate a lab-scale pilot plant that is being erected at Zaragoza, Spain. A new model-type has been included in TRNSYS® in order to include the MD unit in the scheme. A sensitivity analysis of some free-design variables, such that the ETC surface, PVT and ETC tilt, water storage tank, batteries capacities, and mass flow rates delivered to the SHW service and/or feeding the MD unit has been performed in order to propose the definite design of the scheme. The proposed base case was able to produce up to 15,311 L per year in the MD system and cover an electric energy demand of 1890 kWh. Coverage of SHW, water (including RO and MD and power is respectively 99.3%, 100% and 70%. However, daily and yearly assessment of FW, SHW and power produced with the optimized design gave a better coverage of water and energy demands for a typical single family home. The improved and definite design was able to increase its MD production in 35% and the electric energy in 7% compared with base case.

  14. Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study.

    Science.gov (United States)

    Ibrahim, Mahmoud A A

    2011-10-24

    The performance of semiempirical molecular-orbital methods--MNDO, MNDO-d, AM1, RM1, PM3 and PM6--in describing halogen bonding was evaluated, and the results were compared with molecular mechanical (MM) and quantum mechanical (QM) data. Three types of performance were assessed: (1) geometrical optimizations and binding energy calculations for 27 halogen-containing molecules complexed with various Lewis bases (Two of the tested methods, AM1 and RM1, gave results that agree with the QM data.); (2) charge distribution calculations for halobenzene molecules, determined by calculating the solvation free energies of the molecules relative to benzene in explicit and implicit generalized Born (GB) solvents (None of the methods gave results that agree with the experimental data.); and (3) appropriateness of the semiempirical methods in the hybrid quantum-mechanical/molecular-mechanical (QM/MM) scheme, investigated by studying the molecular inhibition of CK2 protein by eight halobenzimidazole and -benzotriazole derivatives using hybrid QM/MM molecular-dynamics (MD) simulations with the inhibitor described at the QM level by the AM1 method and the rest of the system described at the MM level. The pure MM approach with inclusion of an extra point of positive charge on the halogen atom approach gave better results than the hybrid QM/MM approach involving the AM1 method. Also, in comparison with the pure MM-GBSA (generalized Born surface area) binding energies and experimental data, the calculated QM/MM-GBSA binding energies of the inhibitors were improved by replacing the G(GB,QM/MM) solvation term with the corresponding G(GB,MM) term.

  15. Lowest order in inelastic tunneling approximation : efficient scheme for simulation of inelastic electron tunneling data

    NARCIS (Netherlands)

    Rossen, E.T.R.; Flipse, C.F.J.; Cerda, J.I.

    2013-01-01

    We have developed an efficient and accurate formalism which allows the simulation at the ab initio level of inelastic electron tunneling spectroscopy data under a scanning tunneling microscope setup. It exploits fully the tunneling regime by carrying out the structural optimization and vibrational

  16. Impacts of convection schemes on simulating tropical-temperate troughs over southern Africa

    CSIR Research Space (South Africa)

    Tozuka, T

    2013-03-01

    Full Text Available simulations of key aspects of the summer (November–February) rainfall, such as the spatial distribution of total rainfall and the percentage of rainfall associated with TTTs. However, one version has a large bias in the onset of the rainy season. Results from...

  17. Reflectometry simulation as a tool to explore new schemes of characterizing the fusion plasma turbulence

    International Nuclear Information System (INIS)

    Heuraux, S; Silva, F da; Gusakov, E; Popov, A Yu; Kosolapova, N; Syisoeva, K V

    2013-01-01

    A first step towards the measurement of turbulence characteristics or transient events required for the understanding of turbulent transport is to build an interpretative model able to link the measurements of a given diagnostic to a wanted parameter of the turbulence, and simulation helps us to do that. To obtain density fluctuation parameters in fusion plasmas, microwaves can be used. However, the interpretation of the received signals requires generally sophisticated data processing to extract an exact evaluation of the wanted parameters. Simulations of electromagnetic wave propagation in turbulent plasmas permit to identify the main processes involved in probing wave-fluctuations interaction and the reflectometry signature of the expected events, which gives ideas to model them. It is shown here how simulations have permitted to exhibit the role of resonances of the probing wave induced by turbulence and to explain part of phase jumps seen during reflectometer measurements. The multi-scattering phenomena can be modelled by a photon diffusion equation which can be used to provide information on the turbulence at density fluctuations levels higher than allowed by usual methods. The reflectometry simulations show that at high level of turbulence a competition between the resonances generation mechanism, able to maintain the probing depth, and the Bragg backscattering exists. Its consequences on turbulence characterisation are discussed.

  18. Enhanced nonlinearity interval mapping scheme for high-performance simulation-optimization of watershed-scale BMP placement

    Science.gov (United States)

    Zou, Rui; Riverson, John; Liu, Yong; Murphy, Ryan; Sim, Youn

    2015-03-01

    Integrated continuous simulation-optimization models can be effective predictors of a process-based responses for cost-benefit optimization of best management practices (BMPs) selection and placement. However, practical application of simulation-optimization model is computationally prohibitive for large-scale systems. This study proposes an enhanced Nonlinearity Interval Mapping Scheme (NIMS) to solve large-scale watershed simulation-optimization problems several orders of magnitude faster than other commonly used algorithms. An efficient interval response coefficient (IRC) derivation method was incorporated into the NIMS framework to overcome a computational bottleneck. The proposed algorithm was evaluated using a case study watershed in the Los Angeles County Flood Control District. Using a continuous simulation watershed/stream-transport model, Loading Simulation Program in C++ (LSPC), three nested in-stream compliance points (CP)—each with multiple Total Maximum Daily Loads (TMDL) targets—were selected to derive optimal treatment levels for each of the 28 subwatersheds, so that the TMDL targets at all the CP were met with the lowest possible BMP implementation cost. Genetic Algorithm (GA) and NIMS were both applied and compared. The results showed that the NIMS took 11 iterations (about 11 min) to complete with the resulting optimal solution having a total cost of 67.2 million, while each of the multiple GA executions took 21-38 days to reach near optimal solutions. The best solution obtained among all the GA executions compared had a minimized cost of 67.7 million—marginally higher, but approximately equal to that of the NIMS solution. The results highlight the utility for decision making in large-scale watershed simulation-optimization formulations.

  19. Fermi-level effects in semiconductor processing: A modeling scheme for atomistic kinetic Monte Carlo simulators

    Science.gov (United States)

    Martin-Bragado, I.; Castrillo, P.; Jaraiz, M.; Pinacho, R.; Rubio, J. E.; Barbolla, J.; Moroz, V.

    2005-09-01

    Atomistic process simulation is expected to play an important role for the development of next generations of integrated circuits. This work describes an approach for modeling electric charge effects in a three-dimensional atomistic kinetic Monte Carlo process simulator. The proposed model has been applied to the diffusion of electrically active boron and arsenic atoms in silicon. Several key aspects of the underlying physical mechanisms are discussed: (i) the use of the local Debye length to smooth out the atomistic point-charge distribution, (ii) algorithms to correctly update the charge state in a physically accurate and computationally efficient way, and (iii) an efficient implementation of the drift of charged particles in an electric field. High-concentration effects such as band-gap narrowing and degenerate statistics are also taken into account. The efficiency, accuracy, and relevance of the model are discussed.

  20. Simulation of Cavity Flow by the Lattice Boltzmann Method using Multiple-Relaxation-Time scheme

    International Nuclear Information System (INIS)

    Ryu, Seung Yeob; Kang, Ha Nok; Seo, Jae Kwang; Yun, Ju Hyeon; Zee, Sung Quun

    2006-01-01

    Recently, the lattice Boltzmann method(LBM) has gained much attention for its ability to simulate fluid flows, and for its potential advantages over conventional CFD method. The key advantages of LBM are, (1) suitability for parallel computations, (2) absence of the need to solve the time-consuming Poisson equation for pressure, and (3) ease with multiphase flows, complex geometries and interfacial dynamics may be treated. The LBM using relaxation technique was introduced by Higuerea and Jimenez to overcome some drawbacks of lattice gas automata(LGA) such as large statistical noise, limited range of physical parameters, non- Galilean invariance, and implementation difficulty in three-dimensional problem. The simplest LBM is the lattice Bhatnager-Gross-Krook(LBGK) equation, which based on a single-relaxation-time(SRT) approximation. Due to its extreme simplicity, the lattice BGK(LBGK) equation has become the most popular lattice Boltzmann model in spite of its well-known deficiencies, for example, in simulating high-Reynolds numbers flow. The Multiple-Relaxation-Time(MRT) LBM was originally developed by D'Humieres. Lallemand and Luo suggests that the use of a Multiple-Relaxation-Time(MRT) models are much more stable than LBGK, because the different relaxation times can be individually tuned to achieve 'optimal' stability. A lid-driven cavity flow is selected as the test problem because it has geometrically singular points in the flow, but geometrically simple. Results are compared with those using SRT, MRT model in the LBGK method and previous simulation data using Navier-Stokes equations for the same flow conditions. In summary, LBM using MRT model introduces much less spatial oscillations near geometrical singular points, which is important for the successful simulation of higher Reynolds number flows

  1. An Efficient Simulation Scheme of the Outage Probability with Co-Channel Interference

    KAUST Repository

    Rached, Nadhir B.

    2016-03-28

    © 2015 IEEE. The outage probability (OP) of the signal-to-interference-plus-noise ratio (SINR) is an important metric used to evaluate the performance of wireless communication systems operating over fading channels. One major difficulty toward assessing the OP is that, in most of the realistic scenarios, closed-form expressions cannot be derived. This is for instance the case of Log-normal fading environments, in which evaluating the OP of the SINR amounts to computing the probability that a sum of correlated Log-normal variates exceeds a given threshold. Since such a probability is not known to admit a closed-form expression, it has thus far been evaluated by several approximation techniques, the accuracies of which are unfortunately not guaranteed in the interesting region of small outage probabilities. For these regions, simulation techniques based on variance reduction algorithms can represent a good alternative, being well-recognized to be quick and highly accurate for estimating rare event probabilities. This constitutes the major motivation behind our work. More specifically, we propose an efficient importance sampling approach which is based on a covariance matrix scaling technique and illustrate its computational gain over naive Monte Carlo simulations through some selected simulation results.

  2. A semi-empirical method for measuring thickness of pipe-wall using gamma scattering technique

    International Nuclear Information System (INIS)

    Vo Hoang Nguyen; Hua Tuyet Le; Le Dinh Minh Quan; Hoang Duc Tam; Le Bao Tran; Tran Thien Thanh; Tran Nguyen Thuy Ngan; Chau Van Tao; VNUHCM-University of Science, Ho Chi Minh City; Huynh Dinh Chuong

    2016-01-01

    In this work, we propose a semi-empirical method for determining the thickness of pipe-wall, of which the determination is performed by combining the experimental and Monte Carlo simulation data. The testing measurements show that this is an efficient method to measure the thickness of pipe-wall. In addition, this work also shows that it could use a NaI(Tl) scintillation detector and a low activity source to measure the thickness of pipe-wall, which is simple, quick and high accuracy method. (author)

  3. Simulation research on operation scheme of dissymmetrical main engine of CODOG propulsion system

    Directory of Open Access Journals (Sweden)

    HUANG Bin

    2018-02-01

    Full Text Available [Objectives] How to maintain propulsion capability in a CODOG propulsion system damage situation has important significance. [Methods] A ‘Hull-Engine-CPP-Rudder’ simulation model of a CODOG marine power plant is established on Simulink using the modularized method, and a dissymmetrical main engine urgent working mode is proposed and simulated. [Results] The results show that in the dissymmetrical working mode, two different engines cannot work simultaneously at designed capacity. However, by adjusting the pitch of the CPP, one engine can work at designed capacity and the other can work at partial load capacity; under this working mode, if high speed is demanded, the gas turbine should work at designed capacity. The CPP pitch driven by diesel should be maintained at a high value near the maximum. The maximum speed of this working mode is 84.4% of the designed speed, which is higher than the speed of the single shaft working mode driven by a gas turbine. [Conclusions] The research results of this paper can provide useful references for the design of ship propulsion systems.

  4. The semi-empirical low-level background statistics

    International Nuclear Information System (INIS)

    Tran Manh Toan; Nguyen Trieu Tu

    1992-01-01

    A semi-empirical low-level background statistics was proposed. The one can be applied to evaluated the sensitivity of low background systems, and to analyse the statistical error, the 'Rejection' and 'Accordance' criteria for processing of low-level experimental data. (author). 5 refs, 1 figs

  5. Predicting acid dew point with a semi-empirical model

    International Nuclear Information System (INIS)

    Xiang, Baixiang; Tang, Bin; Wu, Yuxin; Yang, Hairui; Zhang, Man; Lu, Junfu

    2016-01-01

    Highlights: • The previous semi-empirical models are systematically studied. • An improved thermodynamic correlation is derived. • A semi-empirical prediction model is proposed. • The proposed semi-empirical model is validated. - Abstract: Decreasing the temperature of exhaust flue gas in boilers is one of the most effective ways to further improve the thermal efficiency, electrostatic precipitator efficiency and to decrease the water consumption of desulfurization tower, while, when this temperature is below the acid dew point, the fouling and corrosion will occur on the heating surfaces in the second pass of boilers. So, the knowledge on accurately predicting the acid dew point is essential. By investigating the previous models on acid dew point prediction, an improved thermodynamic correlation formula between the acid dew point and its influencing factors is derived first. And then, a semi-empirical prediction model is proposed, which is validated with the data both in field test and experiment, and comparing with the previous models.

  6. Semi-empirical corrosion model for Zircaloy-4 cladding

    International Nuclear Information System (INIS)

    Nadeem Elahi, Waseem; Atif Rana, Muhammad

    2015-01-01

    The Zircaloy-4 cladding tube in Pressurize Water Reactors (PWRs) bears corrosion due to fast neutron flux, coolant temperature, and water chemistry. The thickness of Zircaloy-4 cladding tube may be decreased due to the increase in corrosion penetration which may affect the integrity of the fuel rod. The tin content and inter-metallic particles sizes has been found significantly in the magnitude of oxide thickness. In present study we have developed a Semiempirical corrosion model by modifying the Arrhenius equation for corrosion as a function of acceleration factor for tin content and accumulative annealing. This developed model has been incorporated into fuel performance computer code. The cladding oxide thickness data obtained from the Semi-empirical corrosion model has been compared with the experimental results i.e., numerous cases of measured cladding oxide thickness from UO 2 fuel rods, irradiated in various PWRs. The results of the both studies lie within the error band of 20μm, which confirms the validity of the developed Semi-empirical corrosion model. Key words: Corrosion, Zircaloy-4, tin content, accumulative annealing factor, Semi-empirical, PWR. (author)

  7. Theoretical Semi-Empirical AM1 studies of Schiff Bases

    International Nuclear Information System (INIS)

    Arora, K.; Burman, K.

    2005-01-01

    The present communication reports the theoretical semi-empirical studies of schiff bases of 2-amino pyridine along with their comparison with their parent compounds. Theoretical studies reveal that it is the azomethine group, in the schiff bases under study, that acts as site for coordination to metals as it is reported by many coordination chemists. (author)

  8. Numerical simulation of the effect of dissipation and phase fluctuation in a direct communication scheme

    International Nuclear Information System (INIS)

    Li, Fu; Zhu, Shi-Yao; Zhang, Jun-Xiang

    2015-01-01

    Recently, the direct counterfactual communication protocol, proposed by Salih et al (2013 Phys. Rev. Lett. 110 170502) using a single photon source under ideal conditions (no dissipation, no phase fluctuation and an infinite number of beam splitters), has attracted much interest from a broad range of scientists. In order to put the direct communication protocol into a realistic framework, we numerically simulate the effect of the dissipation and the phase fluctuation with a finite number of beam splitters. Our calculation shows that the dissipation and phase fluctuation will dramatically decrease the reliability and the efficiency of communication, and even corrupt the communication. To counteract the negative effect of dissipation, we propose the balanced dissipation method, which substantially improves the reliability of the protocol at the expense of decreasing communication efficiency. Meanwhile, our theoretical derivation shows that the reliability and efficiency of communication are independent of the input state: a single photon state or a coherent state. (paper)

  9. Numerical simulation of the effect of dissipation and phase fluctuation in a direct communication scheme

    Science.gov (United States)

    Li, Fu; Zhang, Jun-Xiang; Zhu, Shi-Yao

    2015-06-01

    Recently, the direct counterfactual communication protocol, proposed by Salih et al (2013 Phys. Rev. Lett. 110 170502) using a single photon source under ideal conditions (no dissipation, no phase fluctuation and an infinite number of beam splitters), has attracted much interest from a broad range of scientists. In order to put the direct communication protocol into a realistic framework, we numerically simulate the effect of the dissipation and the phase fluctuation with a finite number of beam splitters. Our calculation shows that the dissipation and phase fluctuation will dramatically decrease the reliability and the efficiency of communication, and even corrupt the communication. To counteract the negative effect of dissipation, we propose the balanced dissipation method, which substantially improves the reliability of the protocol at the expense of decreasing communication efficiency. Meanwhile, our theoretical derivation shows that the reliability and efficiency of communication are independent of the input state: a single photon state or a coherent state.

  10. Improvement of Hydrological Simulations by Applying Daily Precipitation Interpolation Schemes in Meso-Scale Catchments

    Directory of Open Access Journals (Sweden)

    Mateusz Szcześniak

    2015-02-01

    Full Text Available Ground-based precipitation data are still the dominant input type for hydrological models. Spatial variability in precipitation can be represented by spatially interpolating gauge data using various techniques. In this study, the effect of daily precipitation interpolation methods on discharge simulations using the semi-distributed SWAT (Soil and Water Assessment Tool model over a 30-year period is examined. The study was carried out in 11 meso-scale (119–3935 km2 sub-catchments lying in the Sulejów reservoir catchment in central Poland. Four methods were tested: the default SWAT method (Def based on the Nearest Neighbour technique, Thiessen Polygons (TP, Inverse Distance Weighted (IDW and Ordinary Kriging (OK. =The evaluation of methods was performed using a semi-automated calibration program SUFI-2 (Sequential Uncertainty Fitting Procedure Version 2 with two objective functions: Nash-Sutcliffe Efficiency (NSE and the adjusted R2 coefficient (bR2. The results show that: (1 the most complex OK method outperformed other methods in terms of NSE; and (2 OK, IDW, and TP outperformed Def in terms of bR2. The median difference in daily/monthly NSE between OK and Def/TP/IDW calculated across all catchments ranged between 0.05 and 0.15, while the median difference between TP/IDW/OK and Def ranged between 0.05 and 0.07. The differences between pairs of interpolation methods were, however, spatially variable and a part of this variability was attributed to catchment properties: catchments characterised by low station density and low coefficient of variation of daily flows experienced more pronounced improvement resulting from using interpolation methods. Methods providing higher precipitation estimates often resulted in a better model performance. The implication from this study is that appropriate consideration of spatial precipitation variability (often neglected by model users that can be achieved using relatively simple interpolation methods can

  11. CELLS v1.0: updated and parallelized version of an electrical scheme to simulate multiple electrified clouds and flashes over large domains

    Directory of Open Access Journals (Sweden)

    C. Barthe

    2012-01-01

    Full Text Available The paper describes the fully parallelized electrical scheme CELLS which is suitable to simulate explicitly electrified storm systems on parallel computers. Our motivation here is to show that a cloud electricity scheme can be developed for use on large grids with complex terrain. Large computational domains are needed to perform real case meteorological simulations with many independent convective cells.

    The scheme computes the bulk electric charge attached to each cloud particle and hydrometeor. Positive and negative ions are also taken into account. Several parametrizations of the dominant non-inductive charging process are included and an inductive charging process as well. The electric field is obtained by inverting the Gauss equation with an extension to terrain-following coordinates. The new feature concerns the lightning flash scheme which is a simplified version of an older detailed sequential scheme. Flashes are composed of a bidirectional leader phase (vertical extension from the triggering point and a phase obeying a fractal law (with horizontal extension on electrically charged zones. The originality of the scheme lies in the way the branching phase is treated to get a parallel code.

    The complete electrification scheme is tested for the 10 July 1996 STERAO case and for the 21 July 1998 EULINOX case. Flash characteristics are analysed in detail and additional sensitivity experiments are performed for the STERAO case. Although the simulations were run for flat terrain conditions, they show that the model behaves well on multiprocessor computers. This opens a wide area of application for this electrical scheme with the next objective of running real meterological case on large domains.

  12. Influence of the contacting scheme in simulations of radial silicon nanorod solar cells

    International Nuclear Information System (INIS)

    Voigt, Felix; Stelzner, Thomas; Christiansen, Silke H.

    2012-01-01

    Silicon nanorod solar cells were simulated using the Silvaco Technical Computer Aided Design (TCAD) software suite. For reasons of speed optimization the simulations were performed in cylinder coordinates taking advantage of the model's symmetry. Symmetric doping was assumed with a dopant density of 10 18 cm −3 in the p-type core and in the n-type shell, and the location of the pn-junction was chosen such that the space charge region was located adjacent to the shell surface. Two contact configurations were explored. In configuration A the cathode contact was wrapped around the semiconductor nanorod, while in configuration B the cathode was assumed just on top of the nanorod. In both cases the anode was located at the bottom of the rod. Cell efficiency was optimized with regard to rod radius and rod length. Optimization was performed in a three-step procedure consisting in radius optimization, length optimization and again radius optimization. A maximum in efficiency with respect to rod length L was visible in configuration A, leading to an optimum value of L = 48 μm. This maximum is explained by the combination of an increase of short-circuit current density J sc and a decrease of open-circuit voltage U oc with L. In configuration B, J sc also increases with L, but U oc stays rather constant and the maximum in efficiency only appears at very large values of L ≈ 12 mm. We restricted the rod length to L ≤ 100 μm for further optimization, in order to stay in an experimentally feasible range. During the optimization of rod radius R in configuration A the open circuit voltage increased continuously, while short circuit current density stayed rather constant. This leads to an increase in efficiency with R, which only stops at very large radii, where R starts to be comparable with L. In configuration B efficiency is almost independent of R, provided that the radius is large enough to comprise a well-formed space charge region, here only a shallow maximum can be

  13. Influence of the contacting scheme in simulations of radial silicon nanorod solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Voigt, Felix, E-mail: felix.voigt@uni-oldenburg.de [Institute of Photonic Technology, Jena (Germany); Institute of Physics, University of Oldenburg (Germany); Stelzner, Thomas [Institute of Photonic Technology, Jena (Germany); Christiansen, Silke H. [Institute of Photonic Technology, Jena (Germany); Max Planck Institute for the Science of Light, Erlangen (Germany)

    2012-10-01

    Silicon nanorod solar cells were simulated using the Silvaco Technical Computer Aided Design (TCAD) software suite. For reasons of speed optimization the simulations were performed in cylinder coordinates taking advantage of the model's symmetry. Symmetric doping was assumed with a dopant density of 10{sup 18} cm{sup -3} in the p-type core and in the n-type shell, and the location of the pn-junction was chosen such that the space charge region was located adjacent to the shell surface. Two contact configurations were explored. In configuration A the cathode contact was wrapped around the semiconductor nanorod, while in configuration B the cathode was assumed just on top of the nanorod. In both cases the anode was located at the bottom of the rod. Cell efficiency was optimized with regard to rod radius and rod length. Optimization was performed in a three-step procedure consisting in radius optimization, length optimization and again radius optimization. A maximum in efficiency with respect to rod length L was visible in configuration A, leading to an optimum value of L = 48 {mu}m. This maximum is explained by the combination of an increase of short-circuit current density J{sub sc} and a decrease of open-circuit voltage U{sub oc} with L. In configuration B, J{sub sc} also increases with L, but U{sub oc} stays rather constant and the maximum in efficiency only appears at very large values of L Almost-Equal-To 12 mm. We restricted the rod length to L {<=} 100 {mu}m for further optimization, in order to stay in an experimentally feasible range. During the optimization of rod radius R in configuration A the open circuit voltage increased continuously, while short circuit current density stayed rather constant. This leads to an increase in efficiency with R, which only stops at very large radii, where R starts to be comparable with L. In configuration B efficiency is almost independent of R, provided that the radius is large enough to comprise a well-formed space

  14. Simulation of heat pipe rapid transient performance using a multi-nodal implicit finite difference scheme

    International Nuclear Information System (INIS)

    Peery, J.S.; Best, F.R.

    1987-01-01

    A model to simulate heat pipe rapid transients has been developed. This model uses a one-dimensional development of the continuity and momentum equations to solve for the velocity and pressure distributions in both the liquid and vapor regions. A two-dimensional development of the energy equation is used to determine the temperature distributions in the liquid and vapor regions, as well as in the walls of the heat pipe. The vapor and liquid regions are coupled through mass and energy transfer due to evaporation and condensation. The model used for this phenomenon is based on the physical conditions of the vapor and liquid for a given node. However, this model for evaporation and condensation not only causes the energy equation to be nonlinear but also constrains the time step to 10 -4 seconds for convergence to be reached. The model has been run for small transients up to 2 seconds to produce temperature distributions and demonstrate the convergence difficulties associated with the evaporation/condensation model used

  15. Constraining Polarized Foregrounds for EoR Experiments. II. Polarization Leakage Simulations in the Avoidance Scheme

    Energy Technology Data Exchange (ETDEWEB)

    Nunhokee, C. D.; Bernardi, G.; Foster, G.; Grobler, T. L. [Department of Physics and Electronics, Rhodes University, P.O. Box 94, Grahamstown, 6140 (South Africa); Kohn, S. A.; Aguirre, J. E.; Martinot, J. Z. E. [Department of Physics and Astronomy, University of Pennsylvania, Philadelphia, PA (United States); Thyagarajan, N. [Arizona State University, School of Earth and Space Exploration, Tempe, AZ 85287 (United States); Dillon, J. S. [Berkeley Center for Cosmological Physics, Berkeley, CA 94720 (United States); Parsons, A. R., E-mail: cnunhokee@gmail.com [Dept. of Astronomy, University of California, Berkeley, CA 94720 (United States)

    2017-10-10

    A critical challenge in the observation of the redshifted 21 cm line is its separation from bright Galactic and extragalactic foregrounds. In particular, the instrumental leakage of polarized foregrounds, which undergo significant Faraday rotation as they propagate through the interstellar medium, may harmfully contaminate the 21 cm power spectrum. We develop a formalism to describe the leakage due to instrumental widefield effects in visibility-based power spectra measured with redundant arrays, extending the delay-spectrum approach presented in Parsons et al. We construct polarized sky models and propagate them through the instrument model to simulate realistic full-sky observations with the Precision Array to Probe the Epoch of Reionization. We find that the leakage due to a population of polarized point sources is expected to be higher than diffuse Galactic polarization at any k mode for a 30 m reference baseline. For the same reference baseline, a foreground-free window at k > 0.3 h Mpc{sup −1} can be defined in terms of leakage from diffuse Galactic polarization even under the most pessimistic assumptions. If measurements of polarized foreground power spectra or a model of polarized foregrounds are given, our method is able to predict the polarization leakage in actual 21 cm observations, potentially enabling its statistical subtraction from the measured 21 cm power spectrum.

  16. Electron momentum density and Compton profile by a semi-empirical approach

    Science.gov (United States)

    Aguiar, Julio C.; Mitnik, Darío; Di Rocco, Héctor O.

    2015-08-01

    Here we propose a semi-empirical approach to describe with good accuracy the electron momentum densities and Compton profiles for a wide range of pure crystalline metals. In the present approach, we use an experimental Compton profile to fit an analytical expression for the momentum densities of the valence electrons. This expression is similar to a Fermi-Dirac distribution function with two parameters, one of which coincides with the ground state kinetic energy of the free-electron gas and the other resembles the electron-electron interaction energy. In the proposed scheme conduction electrons are neither completely free nor completely bound to the atomic nucleus. This procedure allows us to include correlation effects. We tested the approach for all metals with Z=3-50 and showed the results for three representative elements: Li, Be and Al from high-resolution experiments.

  17. A semi-empirical molecular orbital model of silica, application to radiation compaction

    International Nuclear Information System (INIS)

    Tasker, P.W.

    1978-11-01

    Semi-empirical molecular-orbital theory is used to calculate the bonding in a cluster of two SiO 4 tetrahedra, with the outer bonds saturated with pseudo-hydrogen atoms. The basic properties of the cluster, bond energies and band gap are calculated using a very simple parameterisation scheme. The resulting cluster is used to study the rebonding that occurs when an oxygen vacancy is created. It is suggested that a vacancy model is capable of producing the observed differences between quartz and vitreous silica, and the calculations show that the compaction effect observed in the glass is of a magnitude compatible with the relaxations around the vacancy. More detailed lattice models will be needed to examine this mechanism further. (author)

  18. A comparison of CHENATH, the Nationwide House Energy Rating Scheme Simulation Engine, with measured test cell data

    Energy Technology Data Exchange (ETDEWEB)

    Delsante, A.E. [Commonwealth Scientific and Industrial Research Organisation (CSIRO), Highett, VIC (Australia). Div. of Building Construction and Engineering

    1995-12-31

    The Nationwide House Energy Rating Scheme (NatHERS) uses a simulation program as its reference tool to evaluate the energy demand of buildings. The Commonwealth Scientific Industrial Research Organisation (CSIRO) developed software called CHENATH, is a significantly enhanced version of the CHEETAH simulation program. As part of the NatHERS development process, it was considered important to subject CHENATH to further testing. Two separate evaluation projects were undertaken. This paper describes one of these projects. CHENATH was compared with measured data from three test cells with single glazing, double glazing and no glazing. The solar radiation comparisons led to an improved model that accounts for anisotropic diffuse radiation. CHENATH significantly under-predicted the heating energy, but conclusions are difficult to draw because the actual heater used was very different from that assumed by the program. Temperature comparisons in the free running single-glazed cell showed that CHENATH`s new glazing model preformed significantly better than the old model. This exercise has reinforced the need for extreme care in designing, monitoring and describing test cells and for modellers to interpret the data supplied correctly. (author). 4 tabs., 3 figs., 4 refs.

  19. Stability of finite difference numerical simulations of acoustic logging-while-drilling with different perfectly matched layer schemes

    Science.gov (United States)

    Wang, Hua; Tao, Guo; Shang, Xue-Feng; Fang, Xin-Ding; Burns, Daniel R.

    2013-12-01

    In acoustic logging-while-drilling (ALWD) finite difference in time domain (FDTD) simulations, large drill collar occupies, most of the fluid-filled borehole and divides the borehole fluid into two thin fluid columns (radius ˜27 mm). Fine grids and large computational models are required to model the thin fluid region between the tool and the formation. As a result, small time step and more iterations are needed, which increases the cumulative numerical error. Furthermore, due to high impedance contrast between the drill collar and fluid in the borehole (the difference is >30 times), the stability and efficiency of the perfectly matched layer (PML) scheme is critical to simulate complicated wave modes accurately. In this paper, we compared four different PML implementations in a staggered grid finite difference in time domain (FDTD) in the ALWD simulation, including field-splitting PML (SPML), multiaxial PML(MPML), non-splitting PML (NPML), and complex frequency-shifted PML (CFS-PML). The comparison indicated that NPML and CFS-PML can absorb the guided wave reflection from the computational boundaries more efficiently than SPML and M-PML. For large simulation time, SPML, M-PML, and NPML are numerically unstable. However, the stability of M-PML can be improved further to some extent. Based on the analysis, we proposed that the CFS-PML method is used in FDTD to eliminate the numerical instability and to improve the efficiency of absorption in the PML layers for LWD modeling. The optimal values of CFS-PML parameters in the LWD simulation were investigated based on thousands of 3D simulations. For typical LWD cases, the best maximum value of the quadratic damping profile was obtained using one d 0. The optimal parameter space for the maximum value of the linear frequency-shifted factor ( α 0) and the scaling factor ( β 0) depended on the thickness of the PML layer. For typical formations, if the PML thickness is 10 grid points, the global error can be reduced to <1

  20. Scalability of Direct Solver for Non-stationary Cahn-Hilliard Simulations with Linearized time Integration Scheme

    KAUST Repository

    Woźniak, M.; Smołka, M.; Cortes, Adriano Mauricio; Paszyński, M.; Schaefer, R.

    2016-01-01

    We study the features of a new mixed integration scheme dedicated to solving the non-stationary variational problems. The scheme is composed of the FEM approximation with respect to the space variable coupled with a 3-leveled time integration scheme

  1. Comparison of the generalized Riemann solver and the gas-kinetic scheme for inviscid compressible flow simulations

    International Nuclear Information System (INIS)

    Li Jiequan; Li Qibing; Xu Kun

    2011-01-01

    The generalized Riemann problem (GRP) scheme for the Euler equations and gas-kinetic scheme (GKS) for the Boltzmann equation are two high resolution shock capturing schemes for fluid simulations. The difference is that one is based on the characteristics of the inviscid Euler equations and their wave interactions, and the other is based on the particle transport and collisions. The similarity between them is that both methods can use identical MUSCL-type initial reconstructions around a cell interface, and the spatial slopes on both sides of a cell interface involve in the gas evolution process and the construction of a time-dependent flux function. Although both methods have been applied successfully to the inviscid compressible flow computations, their performances have never been compared. Since both methods use the same initial reconstruction, any difference is solely coming from different underlying mechanism in their flux evaluation. Therefore, such a comparison is important to help us to understand the correspondence between physical modeling and numerical performances. Since GRP is so faithfully solving the inviscid Euler equations, the comparison can be also used to show the validity of solving the Euler equations itself. The numerical comparison shows that the GRP exhibits a slightly better computational efficiency, and has comparable accuracy with GKS for the Euler solutions in 1D case, but the GKS is more robust than GRP. For the 2D high Mach number flow simulations, the GKS is absent from the shock instability and converges to the steady state solutions faster than the GRP. The GRP has carbuncle phenomena, likes a cloud hanging over exact Riemann solvers. The GRP and GKS use different physical processes to describe the flow motion starting from a discontinuity. One is based on the assumption of equilibrium state with infinite number of particle collisions, and the other starts from the non-equilibrium free transport process to evolve into an

  2. Data of NODDI diffusion metrics in the brain and computer simulation of hybrid diffusion imaging (HYDI acquisition scheme

    Directory of Open Access Journals (Sweden)

    Chandana Kodiweera

    2016-06-01

    Full Text Available This article provides NODDI diffusion metrics in the brains of 52 healthy participants and computer simulation data to support compatibility of hybrid diffusion imaging (HYDI, “Hybrid diffusion imaging” [1] acquisition scheme in fitting neurite orientation dispersion and density imaging (NODDI model, “NODDI: practical in vivo neurite orientation dispersion and density imaging of the human brain” [2]. HYDI is an extremely versatile diffusion magnetic resonance imaging (dMRI technique that enables various analyzes methods using a single diffusion dataset. One of the diffusion data analysis methods is the NODDI computation, which models the brain tissue with three compartments: fast isotropic diffusion (e.g., cerebrospinal fluid, anisotropic hindered diffusion (e.g., extracellular space, and anisotropic restricted diffusion (e.g., intracellular space. The NODDI model produces microstructural metrics in the developing brain, aging brain or human brain with neurologic disorders. The first dataset provided here are the means and standard deviations of NODDI metrics in 48 white matter region-of-interest (ROI averaging across 52 healthy participants. The second dataset provided here is the computer simulation with initial conditions guided by the first dataset as inputs and gold standard for model fitting. The computer simulation data provide a direct comparison of NODDI indices computed from the HYDI acquisition [1] to the NODDI indices computed from the originally proposed acquisition [2]. These data are related to the accompanying research article “Age Effects and Sex Differences in Human Brain White Matter of Young to Middle-Aged Adults: A DTI, NODDI, and q-Space Study” [3].

  3. GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations.

    Science.gov (United States)

    Maia, Julio Daniel Carvalho; Urquiza Carvalho, Gabriel Aires; Mangueira, Carlos Peixoto; Santana, Sidney Ramos; Cabral, Lucidio Anjos Formiga; Rocha, Gerd B

    2012-09-11

    In this study, we present some modifications in the semiempirical quantum chemistry MOPAC2009 code that accelerate single-point energy calculations (1SCF) of medium-size (up to 2500 atoms) molecular systems using GPU coprocessors and multithreaded shared-memory CPUs. Our modifications consisted of using a combination of highly optimized linear algebra libraries for both CPU (LAPACK and BLAS from Intel MKL) and GPU (MAGMA and CUBLAS) to hasten time-consuming parts of MOPAC such as the pseudodiagonalization, full diagonalization, and density matrix assembling. We have shown that it is possible to obtain large speedups just by using CPU serial linear algebra libraries in the MOPAC code. As a special case, we show a speedup of up to 14 times for a methanol simulation box containing 2400 atoms and 4800 basis functions, with even greater gains in performance when using multithreaded CPUs (2.1 times in relation to the single-threaded CPU code using linear algebra libraries) and GPUs (3.8 times). This degree of acceleration opens new perspectives for modeling larger structures which appear in inorganic chemistry (such as zeolites and MOFs), biochemistry (such as polysaccharides, small proteins, and DNA fragments), and materials science (such as nanotubes and fullerenes). In addition, we believe that this parallel (GPU-GPU) MOPAC code will make it feasible to use semiempirical methods in lengthy molecular simulations using both hybrid QM/MM and QM/QM potentials.

  4. Voltammetric Thin-Layer Ionophore-Based Films: Part 2. Semi-Empirical Treatment.

    Science.gov (United States)

    Yuan, Dajing; Cuartero, Maria; Crespo, Gaston A; Bakker, Eric

    2017-01-03

    This work reports on a semiempirical treatment that allows one to rationalize and predict experimental conditions for thin-layer ionophore-based films with cation-exchange capacity read out with cyclic voltammetry. The transition between diffusional mass transport and thin-layer regime is described with a parameter (α), which depends on membrane composition, diffusion coefficient, scan rate, and electrode rotating speed. Once the thin-layer regime is fulfilled (α = 1), the membrane behaves in some analogy to a potentiometric sensor with a second discrimination variable (the applied potential) that allows one to operate such electrodes in a multianalyte detection mode owing to the variable applied ion-transfer potentials. The limit of detection of this regime is defined with a second parameter (β = 2) and is chosen in analogy to the definition of the detection limit for potentiometric sensors provided by the IUPAC. The analytical equations were validated through the simulation of the respective cyclic voltammograms under the same experimental conditions. While simulations of high complexity and better accuracy satisfactorily reproduced the experimental voltammograms during the forward and backward potential sweeps (companion paper 1), the semiempirical treatment here, while less accurate, is of low complexity and allows one to quite easily predict relevant experimental conditions for this emergent methodology.

  5. Evaluation of regional climate model simulations versus gridded observed and regional reanalysis products using a combined weighting scheme

    Energy Technology Data Exchange (ETDEWEB)

    Eum, Hyung-Il; Laprise, Rene [University of Quebec at Montreal, ESCER (Etude et Simulation du Climat a l' Echelle Regionale), Montreal, QC (Canada); Gachon, Philippe [University of Quebec at Montreal, ESCER (Etude et Simulation du Climat a l' Echelle Regionale), Montreal, QC (Canada); Environment Canada, Adaptation and Impacts Research Section, Climate Research Division, Montreal, QC (Canada); Ouarda, Taha [University of Quebec, INRS-ETE (Institut National de la Recherche Scientifique, Centre Eau-Terre-Environnement), Quebec, QC (Canada)

    2012-04-15

    This study presents a combined weighting scheme which contains five attributes that reflect accuracy of climate data, i.e. short-term (daily), mid-term (annual), and long-term (decadal) timescales, as well as spatial pattern, and extreme values, as simulated from Regional Climate Models (RCMs) with respect to observed and regional reanalysis products. Southern areas of Quebec and Ontario provinces in Canada are used for the study area. Three series of simulation from two different versions of the Canadian RCM (CRCM4.1.1, and CRCM4.2.3) are employed over 23 years from 1979 to 2001, driven by both NCEP and ERA40 global reanalysis products. One series of regional reanalysis dataset (i.e. NARR) over North America is also used as reference for comparison and validation purpose, as well as gridded historical observed daily data of precipitation and temperatures, both series have been beforehand interpolated on the CRCM 45-km grid resolution. Monthly weighting factors are calculated and then combined into four seasons to reflect seasonal variability of climate data accuracy. In addition, this study generates weight averaged references (WARs) with different weighting factors and ensemble size as new reference climate data set. The simulation results indicate that the NARR is in general superior to the CRCM simulated precipitation values, but the CRCM4.1.1 provides the highest weighting factors during the winter season. For minimum and maximum temperature, both the CRCM4.1.1 and the NARR products provide the highest weighting factors, respectively. The NARR provides more accurate short- and mid-term climate data, but the two versions of the CRCM provide more precise long-term data, spatial pattern and extreme events. Or study confirms also that the global reanalysis data (i.e. NCEP vs. ERA40) used as boundary conditions in the CRCM runs has non-negligible effects on the accuracy of CRCM simulated precipitation and temperature values. In addition, this study demonstrates

  6. Development of differential quadrature based computational scheme in cylindrical geometry and its application to simulate radionuclide leaching from radioactive waste form

    International Nuclear Information System (INIS)

    Pal, T.K.; Bajpai, R.K.; Datta, D.

    2016-01-01

    Differential Quadrature Method (DQM) based computational scheme is developed to solve diffusion equation in cylindrical coordinate. In this scheme, time derivative is approximated using forward difference and the spatial derivatives using polynomial based DQM. This developed scheme is applied to simulate test problem on radionuclide leaching from radioactive waste form. Leach rate is calculated after simulating the leaching process. DQM based results are compared with the analytical solutions and good agreements between the two results are established. The developed tool is used as a numerical tool for computationally intensive calculations, such as regression analysis and correlation analysis etc. Multivariate regression analysis is carried out to establish a linear relationship between leach rate and model parameters e.g., diffusion coefficient, porosity and linear sorption coefficient. Study of correlation analysis carried out in this study shows that diffusion coefficient is positively more correlated with leach rate compared to porosity whereas, K_d is negatively correlated with leach rate. (author)

  7. Performance Evaluation of PBL Schemes of ARW Model in Simulating Thermo-Dynamical Structure of Pre-Monsoon Convective Episodes over Kharagpur Using STORM Data Sets

    Science.gov (United States)

    Madala, Srikanth; Satyanarayana, A. N. V.; Srinivas, C. V.; Tyagi, Bhishma

    2016-05-01

    In the present study, advanced research WRF (ARW) model is employed to simulate convective thunderstorm episodes over Kharagpur (22°30'N, 87°20'E) region of Gangetic West Bengal, India. High-resolution simulations are conducted using 1 × 1 degree NCEP final analysis meteorological fields for initial and boundary conditions for events. The performance of two non-local [Yonsei University (YSU), Asymmetric Convective Model version 2 (ACM2)] and two local turbulence kinetic energy closures [Mellor-Yamada-Janjic (MYJ), Bougeault-Lacarrere (BouLac)] are evaluated in simulating planetary boundary layer (PBL) parameters and thermodynamic structure of the atmosphere. The model-simulated parameters are validated with available in situ meteorological observations obtained from micro-meteorological tower as well has high-resolution DigiCORA radiosonde ascents during STORM-2007 field experiment at the study location and Doppler Weather Radar (DWR) imageries. It has been found that the PBL structure simulated with the TKE closures MYJ and BouLac are in better agreement with observations than the non-local closures. The model simulations with these schemes also captured the reflectivity, surface pressure patterns such as wake-low, meso-high, pre-squall low and the convective updrafts and downdrafts reasonably well. Qualitative and quantitative comparisons reveal that the MYJ followed by BouLac schemes better simulated various features of the thunderstorm events over Kharagpur region. The better performance of MYJ followed by BouLac is evident in the lesser mean bias, mean absolute error, root mean square error and good correlation coefficient for various surface meteorological variables as well as thermo-dynamical structure of the atmosphere relative to other PBL schemes. The better performance of the TKE closures may be attributed to their higher mixing efficiency, larger convective energy and better simulation of humidity promoting moist convection relative to non

  8. A semiempirical approach to a viscously damped oscillating sphere

    International Nuclear Information System (INIS)

    Alexander, P; Indelicato, E

    2005-01-01

    A simple model of damped harmonic motion is usually presented in undergraduate physics textbooks and straightforwardly applied for a variety of well-known experiments in student laboratories. Results for the decaying vertical oscillation of a sphere attached to the lower end of a spring in containers with different liquids are analysed here under this standard framework. Some important mismatches between observation and theory are found, which are attributed to oversimplifications in the formulation of the drag force. A more elaborate expression for the latter within a semiempirical approach is then introduced and a more appropriate description of the measurements is shown to be attained. Two coefficients account for experimental corrections, which under certain conditions permit in addition the calculation of specific fluid quantities associated with the oscillating sphere. Rough relations between viscosity and damping factor under appropriate limits are derived. The laboratory experience may also be used to introduce the concept of a semiempirical model and exhibit its utility in physics

  9. [Application of simulated annealing method and neural network on optimizing soil sampling schemes based on road distribution].

    Science.gov (United States)

    Han, Zong-wei; Huang, Wei; Luo, Yun; Zhang, Chun-di; Qi, Da-cheng

    2015-03-01

    Taking the soil organic matter in eastern Zhongxiang County, Hubei Province, as a research object, thirteen sample sets from different regions were arranged surrounding the road network, the spatial configuration of which was optimized by the simulated annealing approach. The topographic factors of these thirteen sample sets, including slope, plane curvature, profile curvature, topographic wetness index, stream power index and sediment transport index, were extracted by the terrain analysis. Based on the results of optimization, a multiple linear regression model with topographic factors as independent variables was built. At the same time, a multilayer perception model on the basis of neural network approach was implemented. The comparison between these two models was carried out then. The results revealed that the proposed approach was practicable in optimizing soil sampling scheme. The optimal configuration was capable of gaining soil-landscape knowledge exactly, and the accuracy of optimal configuration was better than that of original samples. This study designed a sampling configuration to study the soil attribute distribution by referring to the spatial layout of road network, historical samples, and digital elevation data, which provided an effective means as well as a theoretical basis for determining the sampling configuration and displaying spatial distribution of soil organic matter with low cost and high efficiency.

  10. A simple semi-empirical approximation for bond energy

    International Nuclear Information System (INIS)

    Jorge, F.E.; Giambiagi, M.; Giambiagi, M.S. de.

    1985-01-01

    A simple semi-empirical expression for bond energy, related with a generalized bond index, is proposed and applied within the IEH framework. The correlation with experimental data is good for the intermolecular bond energy of base pairs of nucleic acids and other hydrogen bonded systems. The intramolecular bond energies for a sample of molecules containing typical bonds and for hydrides are discussed. The results are compared with those obtained by other methods. (Author) [pt

  11. An unstaggered central scheme on nonuniform grids for the simulation of a compressible two-phase flow model

    Energy Technology Data Exchange (ETDEWEB)

    Touma, Rony [Department of Computer Science & Mathematics, Lebanese American University, Beirut (Lebanon); Zeidan, Dia [School of Basic Sciences and Humanities, German Jordanian University, Amman (Jordan)

    2016-06-08

    In this paper we extend a central finite volume method on nonuniform grids to the case of drift-flux two-phase flow problems. The numerical base scheme is an unstaggered, non oscillatory, second-order accurate finite volume scheme that evolves a piecewise linear numerical solution on a single grid and uses dual cells intermediately while updating the numerical solution to avoid the resolution of the Riemann problems arising at the cell interfaces. We then apply the numerical scheme and solve a classical drift-flux problem. The obtained results are in good agreement with corresponding ones appearing in the recent literature, thus confirming the potential of the proposed scheme.

  12. A new design of the LAPS land surface scheme for use over and through heterogeneous and non-heterogeneous surfaces: Numerical simulations and tests

    Science.gov (United States)

    Mihailovic, Dragutin T.; Lazic, Jelena; Leśny, Jacek; Olejnik, Janusz; Lalic, Branislava; Kapor, Darko; Cirisan, Ana

    2010-05-01

    Numerical simulations and tests with the recently redesigned land-air parameterization scheme (LAPS) are presented. In all experiments, supported either by one-point micrometeorological, 1D or 3D simulations, the attention has been directed to: (1) comparison of simulation outputs, expressing the energy transfer over and through heterogeneous and non-heterogeneous surfaces, versus observations and (2) analysis of uncertainties occurring in the solution of the energy balance equation at the land-air interface. To check the proposed method for aggregation of albedo, "propagating hole" sensitivity tests with LAPS over a sandstone rock grid cell have been performed with the forcing meteorological data for July 17, 1999 in Baxter site, Philadelphia (USA). Micrometeorological and biophysical measurements from the surface experiments conducted over crops and apple orchard in Serbia, Poland, Austria and France were used to test the operation of LAPS in calculating surface fluxes and canopy environment temperatures within and above plant covers of different densities. In addition, sensitivity tests with single canopy covers over the Central Europe region and comparison against the observations taken from SYNOP data using 3D simulations were made. Validation of LAPS performances over a solid surface has been done by comparison of 2 m air temperature observations against 5-day simulations over the Sahara Desert rocky ground using 3D model. To examine how realistically the LAPS simulates surface processes over a heterogeneous surface, we compared the air temperature measured at 2 m and that predicted by the 1D model with the LAPS as the surface scheme. Finally, the scheme behaviour over urban surface was tested by runs over different parts of a hypothetical urban area. The corresponding 1D simulations were carried out with an imposed meteorological dataset collected during HAPEX-MOBILHY experiment at Caumont (France). The quantities predicted by the LAPS compare well with the

  13. Axisymmetric alternating direction explicit scheme for efficient coupled simulation of hydro-mechanical interaction in geotechnical engineering—Application to circular footing and deep tunnel in saturated ground

    Directory of Open Access Journals (Sweden)

    Simon Heru Prassetyo

    2018-04-01

    Full Text Available Explicit solution techniques have been widely used in geotechnical engineering for simulating the coupled hydro-mechanical (H-M interaction of fluid flow and deformation induced by structures built above and under saturated ground, i.e. circular footing and deep tunnel. However, the technique is only conditionally stable and requires small time steps, portending its inefficiency for simulating large-scale H-M problems. To improve its efficiency, the unconditionally stable alternating direction explicit (ADE scheme could be used to solve the flow problem. The standard ADE scheme, however, is only moderately accurate and is restricted to uniform grids and plane strain flow conditions. This paper aims to remove these drawbacks by developing a novel high-order ADE scheme capable of solving flow problems in non-uniform grids and under axisymmetric conditions. The new scheme is derived by performing a fourth-order finite difference (FD approximation to the spatial derivatives of the axisymmetric fluid–diffusion equation in a non-uniform grid configuration. The implicit Crank-Nicolson technique is then applied to the resulting approximation, and the subsequent equation is split into two alternating direction sweeps, giving rise to a new axisymmetric ADE scheme. The pore pressure solutions from the new scheme are then sequentially coupled with an existing geomechanical simulator in the computer code fast Lagrangian analysis of continua (FLAC. This coupling procedure is called the sequentially-explicit coupling technique based on the fourth-order axisymmetric ADE scheme or SEA-4-AXI. Application of SEA-4-AXI for solving axisymmetric consolidation of a circular footing and of advancing tunnel in deep saturated ground shows that SEA-4-AXI reduces computer runtime up to 42%–50% that of FLAC's basic scheme without numerical instability. In addition, it produces high numerical accuracy of the H-M solutions with average percentage difference of only 0.5%

  14. Design and simulations of a spectral efficient optical code division multiple access scheme using alternated energy differentiation and single-user soft-decision demodulation

    Science.gov (United States)

    A. Garba, Aminata

    2017-01-01

    This paper presents a new approach to optical Code Division Multiple Access (CDMA) network transmission scheme using alternated amplitude sequences and energy differentiation at the transmitters to allow concurrent and secure transmission of several signals. The proposed system uses error control encoding and soft-decision demodulation to reduce the multi-user interference at the receivers. The design of the proposed alternated amplitude sequences, the OCDMA energy modulators and the soft decision, single-user demodulators are also presented. Simulation results show that the proposed scheme allows achieving spectral efficiencies higher than several reported results for optical CDMA and much higher than the Gaussian CDMA capacity limit.

  15. Low-storage implicit/explicit Runge-Kutta schemes for the simulation of stiff high-dimensional ODE systems

    Science.gov (United States)

    Cavaglieri, Daniele; Bewley, Thomas

    2015-04-01

    Implicit/explicit (IMEX) Runge-Kutta (RK) schemes are effective for time-marching ODE systems with both stiff and nonstiff terms on the RHS; such schemes implement an (often A-stable or better) implicit RK scheme for the stiff part of the ODE, which is often linear, and, simultaneously, a (more convenient) explicit RK scheme for the nonstiff part of the ODE, which is often nonlinear. Low-storage RK schemes are especially effective for time-marching high-dimensional ODE discretizations of PDE systems on modern (cache-based) computational hardware, in which memory management is often the most significant computational bottleneck. In this paper, we develop and characterize eight new low-storage implicit/explicit RK schemes which have higher accuracy and better stability properties than the only low-storage implicit/explicit RK scheme available previously, the venerable second-order Crank-Nicolson/Runge-Kutta-Wray (CN/RKW3) algorithm that has dominated the DNS/LES literature for the last 25 years, while requiring similar storage (two, three, or four registers of length N) and comparable floating-point operations per timestep.

  16. Comparison of semiempirical formulae for alpha decay half-lives

    International Nuclear Information System (INIS)

    Poenaru, D.N.; Ivascu, M.; Sandulesku, A.

    1983-01-01

    The semiempirical relationships given by Froeman, Wapstra et al., Viola and Seaborg, Hornshoj et al., Taagepera and Nurmia, Keller and Munzel for alpha decay half-lives are compared with experimental results and with a new formula derived by the authors form the fission theory of alpha decay in even-even, odd-even, even-odd and odd-odd nuclei. By taking into consideration the shell effects, the new formula allows one to obtain a better agreement with experimental data, even in the neighbourhood of the magic numbers

  17. Benchmarking GW against exact diagonalization for semiempirical models

    DEFF Research Database (Denmark)

    Kaasbjerg, Kristen; Thygesen, Kristian Sommer

    2010-01-01

    We calculate ground-state total energies and single-particle excitation energies of seven pi-conjugated molecules described with the semiempirical Pariser-Parr-Pople model using self-consistent many-body perturbation theory at the GW level and exact diagonalization. For the total energies GW capt...... (Hubbard models) where correlation effects dominate over screening/relaxation effects. Finally we illustrate the important role of the derivative discontinuity of the true exchange-correlation functional by computing the exact Kohn-Sham levels of benzene....

  18. A semi-empirical approach to calculate gamma activities in environmental samples

    International Nuclear Information System (INIS)

    Palacios, D.; Barros, H.; Alfonso, J.; Perez, K.; Trujillo, M.; Losada, M.

    2006-01-01

    We propose a semi-empirical method to calculate radionuclide concentrations in environmental samples without the use of reference material and avoiding the typical complexity of Monte-Carlo codes. The calculation of total efficiencies was carried out from a relative efficiency curve (obtained from the gamma spectra data), and the geometric (simulated by Monte-Carlo), absorption, sample and intrinsic efficiencies at energies between 130 and 3000 keV. The absorption and sample efficiencies were determined from the mass absorption coefficients, obtained by the web program XCOM. Deviations between computed results and measured efficiencies for the RGTh-1 reference material are mostly within 10%. Radionuclide activities in marine sediment samples calculated by the proposed method and by the experimental relative method were in satisfactory agreement. The developed method can be used for routine environmental monitoring when efficiency uncertainties of 10% can be sufficient.(Author)

  19. Semi-Empirical Predictions on the Structure and Properties of ent-Kaurenoic Acid and Derivatives

    Directory of Open Access Journals (Sweden)

    Jose Isagani B. Janairo

    2011-01-01

    Full Text Available The physicochemical properties of ent- kaurenoic acid model derivatives, which possibly influence its therapeutic application, were calculated. Results revealed that the molecule possess favourable attributes which renders it possible to be considered as a drug lead only that its very hydrophobic nature can result to poor bioavailabilty, low absorption and poor systemic circulation. In silico simulations revealed that this setback can be overcome by introduction of hydroxyl group to the tertiary carbon of ent-kaurenoic acid employing m-CPBA catalyzed hydroxylation, thus, unleashing its full drug potency. Moreover, molecular similarity analyses derived from semi-empirical calculations between ent-kaurenoic acid and a set of kaurane diterpenoids showed differences in hydrophobic complementarity, size and electronic properties despite possessing nearly identical molecular frameworks, thus, arriving in a generalization for their observed mechanistic differences on acting on different targets.

  20. Numerical simulation of a TLD pulsed laser-heating scheme for determination of shallow dose and deep dose in low-LET radiation fields

    International Nuclear Information System (INIS)

    Kearfott, K.J.; Han, S.; Wagner, E.C.; Samei, E.; Wang, C.-K.C.

    2000-01-01

    A new method is described to determine the depth-dose distribution in low-LET radiation fields using a thick thermoluminescent dosimeter (TLD) with a pulsed laser-heating scheme to obtain TL glow output. The computational simulation entails heat conduction and glow curve production processes. An iterative algorithm is used to obtain the dose distribution in the detector. The simulation results indicate that the method can predict the shallow and deep dose in various radiation fields with relative errors less than 20%

  1. Multiple-correction hybrid k-exact schemes for high-order compressible RANS-LES simulations on fully unstructured grids

    Science.gov (United States)

    Pont, Grégoire; Brenner, Pierre; Cinnella, Paola; Maugars, Bruno; Robinet, Jean-Christophe

    2017-12-01

    A Godunov's type unstructured finite volume method suitable for highly compressible turbulent scale-resolving simulations around complex geometries is constructed by using a successive correction technique. First, a family of k-exact Godunov schemes is developed by recursively correcting the truncation error of the piecewise polynomial representation of the primitive variables. The keystone of the proposed approach is a quasi-Green gradient operator which ensures consistency on general meshes. In addition, a high-order single-point quadrature formula, based on high-order approximations of the successive derivatives of the solution, is developed for flux integration along cell faces. The proposed family of schemes is compact in the algorithmic sense, since it only involves communications between direct neighbors of the mesh cells. The numerical properties of the schemes up to fifth-order are investigated, with focus on their resolvability in terms of number of mesh points required to resolve a given wavelength accurately. Afterwards, in the aim of achieving the best possible trade-off between accuracy, computational cost and robustness in view of industrial flow computations, we focus more specifically on the third-order accurate scheme of the family, and modify locally its numerical flux in order to reduce the amount of numerical dissipation in vortex-dominated regions. This is achieved by switching from the upwind scheme, mostly applied in highly compressible regions, to a fourth-order centered one in vortex-dominated regions. An analytical switch function based on the local grid Reynolds number is adopted in order to warrant numerical stability of the recentering process. Numerical applications demonstrate the accuracy and robustness of the proposed methodology for compressible scale-resolving computations. In particular, supersonic RANS/LES computations of the flow over a cavity are presented to show the capability of the scheme to predict flows with shocks

  2. Machine learning of parameters for accurate semiempirical quantum chemical calculations

    International Nuclear Information System (INIS)

    Dral, Pavlo O.; Lilienfeld, O. Anatole von; Thiel, Walter

    2015-01-01

    We investigate possible improvements in the accuracy of semiempirical quantum chemistry (SQC) methods through the use of machine learning (ML) models for the parameters. For a given class of compounds, ML techniques require sufficiently large training sets to develop ML models that can be used for adapting SQC parameters to reflect changes in molecular composition and geometry. The ML-SQC approach allows the automatic tuning of SQC parameters for individual molecules, thereby improving the accuracy without deteriorating transferability to molecules with molecular descriptors very different from those in the training set. The performance of this approach is demonstrated for the semiempirical OM2 method using a set of 6095 constitutional isomers C 7 H 10 O 2 , for which accurate ab initio atomization enthalpies are available. The ML-OM2 results show improved average accuracy and a much reduced error range compared with those of standard OM2 results, with mean absolute errors in atomization enthalpies dropping from 6.3 to 1.7 kcal/mol. They are also found to be superior to the results from specific OM2 reparameterizations (rOM2) for the same set of isomers. The ML-SQC approach thus holds promise for fast and reasonably accurate high-throughput screening of materials and molecules

  3. [Crop geometry identification based on inversion of semiempirical BRDF models].

    Science.gov (United States)

    Zhao, Chun-jiang; Huang, Wen-jiang; Mu, Xu-han; Wang, Jin-diz; Wang, Ji-hua

    2009-09-01

    With the rapid development of remote sensing technology, the application of remote sensing has extended from single view angle to multi-view angles. It was studied for the qualitative and quantitative effect of average leaf angle (ALA) on crop canopy reflected spectrum. Effect of ALA on canopy reflected spectrum can not be ignored with inversion of leaf area index (LAI) and monitoring of crop growth condition by remote sensing technology. Investigations of the effect of erective and horizontal varieties were conducted by bidirectional canopy reflected spectrum and semiempirical bidirectional reflectance distribution function (BRDF) models. The sensitive analysis was done based on the weight for the volumetric kernel (fvol), the weight for the geometric kernel (fgeo), and the weight for constant corresponding to isotropic reflectance (fiso) at red band (680 nm) and near infrared band (800 nm). By combining the weights of the red and near-infrared bands, the semiempirical models can obtain structural information by retrieving biophysical parameters from the physical BRDF model and a number of bidirectional observations. So, it will allow an on-site and non-sampling mode of crop ALA identification, which is useful for using remote sensing for crop growth monitoring and for improving the LAI inversion accuracy, and it will help the farmers in guiding the fertilizer and irrigation management in the farmland without a priori knowledge.

  4. Numerical simulation of flood inundation using a well-balanced kinetic scheme for the shallow water equations with bulk recharge and discharge

    Science.gov (United States)

    Ersoy, Mehmet; Lakkis, Omar; Townsend, Philip

    2016-04-01

    The flow of water in rivers and oceans can, under general assumptions, be efficiently modelled using Saint-Venant's shallow water system of equations (SWE). SWE is a hyperbolic system of conservation laws (HSCL) which can be derived from a starting point of incompressible Navier-Stokes. A common difficulty in the numerical simulation of HSCLs is the conservation of physical entropy. Work by Audusse, Bristeau, Perthame (2000) and Perthame, Simeoni (2001), proposed numerical SWE solvers known as kinetic schemes (KSs), which can be shown to have desirable entropy-consistent properties, and are thus called well-balanced schemes. A KS is derived from kinetic equations that can be integrated into the SWE. In flood risk assessment models the SWE must be coupled with other equations describing interacting meteorological and hydrogeological phenomena such as rain and groundwater flows. The SWE must therefore be appropriately modified to accommodate source and sink terms, so kinetic schemes are no longer valid. While modifications of SWE in this direction have been recently proposed, e.g., Delestre (2010), we depart from the extant literature by proposing a novel model that is "entropy-consistent" and naturally extends the SWE by respecting its kinetic formulation connections. This allows us to derive a system of partial differential equations modelling flow of a one-dimensional river with both a precipitation term and a groundwater flow model to account for potential infiltration and recharge. We exhibit numerical simulations of the corresponding kinetic schemes. These simulations can be applied to both real world flood prediction and the tackling of wider issues on how climate and societal change are affecting flood risk.

  5. Aircraft directional stability and vertical tail design: A review of semi-empirical methods

    Science.gov (United States)

    Ciliberti, Danilo; Della Vecchia, Pierluigi; Nicolosi, Fabrizio; De Marco, Agostino

    2017-11-01

    Aircraft directional stability and control are related to vertical tail design. The safety, performance, and flight qualities of an aircraft also depend on a correct empennage sizing. Specifically, the vertical tail is responsible for the aircraft yaw stability and control. If these characteristics are not well balanced, the entire aircraft design may fail. Stability and control are often evaluated, especially in the preliminary design phase, with semi-empirical methods, which are based on the results of experimental investigations performed in the past decades, and occasionally are merged with data provided by theoretical assumptions. This paper reviews the standard semi-empirical methods usually applied in the estimation of airplane directional stability derivatives in preliminary design, highlighting the advantages and drawbacks of these approaches that were developed from wind tunnel tests performed mainly on fighter airplane configurations of the first decades of the past century, and discussing their applicability on current transport aircraft configurations. Recent investigations made by the authors have shown the limit of these methods, proving the existence of aerodynamic interference effects in sideslip conditions which are not adequately considered in classical formulations. The article continues with a concise review of the numerical methods for aerodynamics and their applicability in aircraft design, highlighting how Reynolds-Averaged Navier-Stokes (RANS) solvers are well-suited to attain reliable results in attached flow conditions, with reasonable computational times. From the results of RANS simulations on a modular model of a representative regional turboprop airplane layout, the authors have developed a modern method to evaluate the vertical tail and fuselage contributions to aircraft directional stability. The investigation on the modular model has permitted an effective analysis of the aerodynamic interference effects by moving, changing, and

  6. A novel 2.5D finite difference scheme for simulations of resistivity logging in anisotropic media

    Science.gov (United States)

    Zeng, Shubin; Chen, Fangzhou; Li, Dawei; Chen, Ji; Chen, Jiefu

    2018-03-01

    The objective of this study is to develop a method to model 3D resistivity well logging problems in 2D formation with anisotropy, known as 2.5D modeling. The traditional 1D forward modeling extensively used in practice lacks the capability of modeling 2D formation. A 2.5D finite difference method (FDM) solving all the electric and magnetic field components simultaneously is proposed. Compared to other previous 2.5D FDM schemes, this method is more straightforward in modeling fully anisotropic media and easy to be implemented. Fourier transform is essential to this FDM scheme, and by employing Gauss-Legendre (GL) quadrature rule the computational time of this step can be greatly reduced. In the numerical examples, we first demonstrate the validity of the FDM scheme with GL rule by comparing with 1D forward modeling for layered anisotropic problems, and then we model a complicated 2D formation case and find that the proposed 2.5D FD scheme is much more efficient than 3D numerical methods.

  7. Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes

    Science.gov (United States)

    2015-01-01

    The reliability of free energy simulations (FES) is limited by two factors: (a) the need for correct sampling and (b) the accuracy of the computational method employed. Classical methods (e.g., force fields) are typically used for FES and present a myriad of challenges, with parametrization being a principle one. On the other hand, parameter-free quantum mechanical (QM) methods tend to be too computationally expensive for adequate sampling. One widely used approach is a combination of methods, where the free energy difference between the two end states is computed by, e.g., molecular mechanics (MM), and the end states are corrected by more accurate methods, such as QM or hybrid QM/MM techniques. Here we report two new approaches that significantly improve the aforementioned scheme; with a focus on how to compute corrections between, e.g., the MM and the more accurate QM calculations. First, a molecular dynamics trajectory that properly samples relevant conformational degrees of freedom is generated. Next, potential energies of each trajectory frame are generated with a QM or QM/MM Hamiltonian. Free energy differences are then calculated based on the QM or QM/MM energies using either a non-Boltzmann Bennett approach (QM-NBB) or non-Boltzmann free energy perturbation (NB-FEP). Both approaches are applied to calculate relative and absolute solvation free energies in explicit and implicit solvent environments. Solvation free energy differences (relative and absolute) between ethane and methanol in explicit solvent are used as the initial test case for QM-NBB. Next, implicit solvent methods are employed in conjunction with both QM-NBB and NB-FEP to compute absolute solvation free energies for 21 compounds. These compounds range from small molecules such as ethane and methanol to fairly large, flexible solutes, such as triacetyl glycerol. Several technical aspects were investigated. Ultimately some best practices are suggested for improving methods that seek to connect

  8. Enhancement of high-energy distribution tail in Monte Carlo semiconductor simulations using a Variance Reduction Scheme

    Directory of Open Access Journals (Sweden)

    Vincenza Di Stefano

    2009-11-01

    Full Text Available The Multicomb variance reduction technique has been introduced in the Direct Monte Carlo Simulation for submicrometric semiconductor devices. The method has been implemented in bulk silicon. The simulations show that the statistical variance of hot electrons is reduced with some computational cost. The method is efficient and easy to implement in existing device simulators.

  9. A semiempirical linear model of indirect, flat-panel x-ray detectors

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Shih-Ying; Yang Kai; Abbey, Craig K.; Boone, John M. [Department of Biomedical Engineering, University of California, Davis, California, One Shields Avenue, Davis, California 95616 (United States) and Department of Radiology, University of California, Davis, Medical Center, 4860 Y Street, Ambulatory Care Center Suite 0505, Sacramento, California 95817 (United States); Department of Radiology, University of California, Davis, Medical Center, 4860 Y Street, Ambulatory Care Center Suite 0505, Sacramento, California 95817 (United States); Department of Psychological and Brain Sciences, University of California, Santa Barbara, California 92106 (United States); Department of Biomedical Engineering, University of California, Davis, California, One Shields Avenue, Davis, California 95616 (United States) and Department of Radiology, University of California, Davis, Medical Center, 4860 Y Street, Ambulatory Care Center Suite 3100, Sacramento, California 95817 (United States)

    2012-04-15

    Purpose: It is important to understand signal and noise transfer in the indirect, flat-panel x-ray detector when developing and optimizing imaging systems. For optimization where simulating images is necessary, this study introduces a semiempirical model to simulate projection images with user-defined x-ray fluence interaction. Methods: The signal and noise transfer in the indirect, flat-panel x-ray detectors is characterized by statistics consistent with energy-integration of x-ray photons. For an incident x-ray spectrum, x-ray photons are attenuated and absorbed in the x-ray scintillator to produce light photons, which are coupled to photodiodes for signal readout. The signal mean and variance are linearly related to the energy-integrated x-ray spectrum by empirically determined factors. With the known first- and second-order statistics, images can be simulated by incorporating multipixel signal statistics and the modulation transfer function of the imaging system. To estimate the semiempirical input to this model, 500 projection images (using an indirect, flat-panel x-ray detector in the breast CT system) were acquired with 50-100 kilovolt (kV) x-ray spectra filtered with 0.1-mm tin (Sn), 0.2-mm copper (Cu), 1.5-mm aluminum (Al), or 0.05-mm silver (Ag). The signal mean and variance of each detector element and the noise power spectra (NPS) were calculated and incorporated into this model for accuracy. Additionally, the modulation transfer function of the detector system was physically measured and incorporated in the image simulation steps. For validation purposes, simulated and measured projection images of air scans were compared using 40 kV/0.1-mm Sn, 65 kV/0.2-mm Cu, 85 kV/1.5-mm Al, and 95 kV/0.05-mm Ag. Results: The linear relationship between the measured signal statistics and the energy-integrated x-ray spectrum was confirmed and incorporated into the model. The signal mean and variance factors were linearly related to kV for each filter material (r

  10. A semiempirical linear model of indirect, flat-panel x-ray detectors

    International Nuclear Information System (INIS)

    Huang, Shih-Ying; Yang Kai; Abbey, Craig K.; Boone, John M.

    2012-01-01

    Purpose: It is important to understand signal and noise transfer in the indirect, flat-panel x-ray detector when developing and optimizing imaging systems. For optimization where simulating images is necessary, this study introduces a semiempirical model to simulate projection images with user-defined x-ray fluence interaction. Methods: The signal and noise transfer in the indirect, flat-panel x-ray detectors is characterized by statistics consistent with energy-integration of x-ray photons. For an incident x-ray spectrum, x-ray photons are attenuated and absorbed in the x-ray scintillator to produce light photons, which are coupled to photodiodes for signal readout. The signal mean and variance are linearly related to the energy-integrated x-ray spectrum by empirically determined factors. With the known first- and second-order statistics, images can be simulated by incorporating multipixel signal statistics and the modulation transfer function of the imaging system. To estimate the semiempirical input to this model, 500 projection images (using an indirect, flat-panel x-ray detector in the breast CT system) were acquired with 50-100 kilovolt (kV) x-ray spectra filtered with 0.1-mm tin (Sn), 0.2-mm copper (Cu), 1.5-mm aluminum (Al), or 0.05-mm silver (Ag). The signal mean and variance of each detector element and the noise power spectra (NPS) were calculated and incorporated into this model for accuracy. Additionally, the modulation transfer function of the detector system was physically measured and incorporated in the image simulation steps. For validation purposes, simulated and measured projection images of air scans were compared using 40 kV/0.1-mm Sn, 65 kV/0.2-mm Cu, 85 kV/1.5-mm Al, and 95 kV/0.05-mm Ag. Results: The linear relationship between the measured signal statistics and the energy-integrated x-ray spectrum was confirmed and incorporated into the model. The signal mean and variance factors were linearly related to kV for each filter material (r 2 of

  11. A semiempirical linear model of indirect, flat-panel x-ray detectors.

    Science.gov (United States)

    Huang, Shih-Ying; Yang, Kai; Abbey, Craig K; Boone, John M

    2012-04-01

    It is important to understand signal and noise transfer in the indirect, flat-panel x-ray detector when developing and optimizing imaging systems. For optimization where simulating images is necessary, this study introduces a semiempirical model to simulate projection images with user-defined x-ray fluence interaction. The signal and noise transfer in the indirect, flat-panel x-ray detectors is characterized by statistics consistent with energy-integration of x-ray photons. For an incident x-ray spectrum, x-ray photons are attenuated and absorbed in the x-ray scintillator to produce light photons, which are coupled to photodiodes for signal readout. The signal mean and variance are linearly related to the energy-integrated x-ray spectrum by empirically determined factors. With the known first- and second-order statistics, images can be simulated by incorporating multipixel signal statistics and the modulation transfer function of the imaging system. To estimate the semiempirical input to this model, 500 projection images (using an indirect, flat-panel x-ray detector in the breast CT system) were acquired with 50-100 kilovolt (kV) x-ray spectra filtered with 0.1-mm tin (Sn), 0.2-mm copper (Cu), 1.5-mm aluminum (Al), or 0.05-mm silver (Ag). The signal mean and variance of each detector element and the noise power spectra (NPS) were calculated and incorporated into this model for accuracy. Additionally, the modulation transfer function of the detector system was physically measured and incorporated in the image simulation steps. For validation purposes, simulated and measured projection images of air scans were compared using 40 kV∕0.1-mm Sn, 65 kV∕0.2-mm Cu, 85 kV∕1.5-mm Al, and 95 kV∕0.05-mm Ag. The linear relationship between the measured signal statistics and the energy-integrated x-ray spectrum was confirmed and incorporated into the model. The signal mean and variance factors were linearly related to kV for each filter material (r(2) of signal mean to k

  12. Design and simulation of a fuel cell hybrid emergency power system for a more electric aircraft: Evaluation of energy management schemes

    Science.gov (United States)

    Njoya Motapon, Souleman

    . The energy management schemes are compared based on the following criteria: the hydrogen consumption, the state of charges of the batteries and supercapacitors and the overall system efficiency. Moreover the stress on each energy source, which impacts their life cycle, are measured using a new approach based on the wavelet transform of their instantaneous power. A simulation model and an experimental test bench are developed to validate all analysis and performances. The main results obtained are as follows: the state machine control scheme provided a slightly better efficiency and stresses on the batteries and supercapacitors. The classical PI control and the proposed scheme had the lowest fuel consumption and more use of the battery energy. As expected, the lowest fuel cell stress and lowest use of the battery energy was achieved with the frequency decoupling and fuzzy logic scheme, but at the expense of more fuel consumption and lower overall efficiency. The DC bus or supercapacitor voltage was maintained nearly constant for all the schemes. Also, the proposed strategy performed slightly better than the ECMS in terms of efficiency and fuel consumption, with an increase in fuel economy by 3 %. The energy management scheme suitable for a MEA emergency system should be a multischeme EMS such that each scheme is chosen based on a specific criterion to prioritize. As an example, depending on the operating life of each energy source, the energy management strategy can be chosen to either minimise the stress on the fuel cell system, the battery system or supercapacitor system, hence maximizing the life cycle of the hybrid power system. Also if the target is to reduce the fuel consumption, the proposed or the classical PI strategies are better alternatives.

  13. Semi-Empirical Calibration of the Integral Equation Model for Co-Polarized L-Band Backscattering

    Directory of Open Access Journals (Sweden)

    Nicolas Baghdadi

    2015-10-01

    Full Text Available The objective of this paper is to extend the semi-empirical calibration of the backscattering Integral Equation Model (IEM initially proposed for Synthetic Aperture Radar (SAR data at C- and X-bands to SAR data at L-band. A large dataset of radar signal and in situ measurements (soil moisture and surface roughness over bare soil surfaces were used. This dataset was collected over numerous agricultural study sites in France, Luxembourg, Belgium, Germany and Italy using various SAR sensors (AIRSAR, SIR-C, JERS-1, PALSAR-1, ESAR. Results showed slightly better simulations with exponential autocorrelation function than with Gaussian function and with HH than with VV. Using the exponential autocorrelation function, the mean difference between experimental data and Integral Equation Model (IEM simulations is +0.4 dB in HH and −1.2 dB in VV with a Root Mean Square Error (RMSE about 3.5 dB. In order to improve the modeling results of the IEM for a better use in the inversion of SAR data, a semi-empirical calibration of the IEM was performed at L-band in replacing the correlation length derived from field experiments by a fitting parameter. Better agreement was observed between the backscattering coefficient provided by the SAR and that simulated by the calibrated version of the IEM (RMSE about 2.2 dB.

  14. Research on magnetohydrodynamic turbulent behavior. Development of the turbulence model using large eddy simulation. FY15 report of the JNC cooperative research scheme on the nuclear fuel cycle

    International Nuclear Information System (INIS)

    Tanahashi, Takahiko; Miyoshi, Ichiro; Ara, Kuniaki; Ohira, Hiroaki

    2004-08-01

    Investigation of magnetohydrodynamic (MHD) turbulent model with Large Eddy Simulation (LES) method was started in FY15 to evaluate MHD turbulent behavior on the conditions of high Reynolds numbers and high magnetic Reynolds numbers. In FY15, the proposed Subgrid Scale (SGS) model for magnetic fields generated by direct current was formulated with GSMAC-FEM (Generalized Simplified Marker and Cell method for Finite Element Method) and the characteristic behavior of MHD turbulence studied theoretically. A Direct Numerical Simulation (DNS) method was also developed to verify the theoretical study and construct and advanced SGS model. The last purpose of this study is to analyze the realistic Electromagnetic Pump. In order to understand basic concept, analyses of small-scale Electromagnetic Pump was started with A-φ method. The following results were obtained from these studies: (1) Homogeneous turbulent flows in a conducting fluid which were exposed to uniform magnetic fields were examined through the Direct Numerical Simulation and the characteristics of energy distribution were shown in the MHD turbulence at low magnetic Reynolds numbers. (2) For the analysis of the realistic Electromagnetic Pump, the parallel scheme based on GSMAC-FEM was constructed. Effectiveness of the scheme for large-scale calculation was shown through the benchmark problem, three dimensional cavity flow. (3) A new Balancing Tensor Diffusivity (BTD) formulation for the magnetic fields was proposed in this study and the proposed SGS model in previous study was formulated with GSMAC-FEM. The FEM scheme for MHD turbulence at high magnetic Reynolds number was verified through homogeneous MHD turbulence. (4) An A-φ method formulated with GSMAC-FEM was applied to the analysis of small-scale Electromagnetic pump. The basic concepts for the analysis with B method were obtained through the results. (author)

  15. A new unconditionally stable and consistent quasi-analytical in-stream water quality solution scheme for CSTR-based water quality simulators

    Science.gov (United States)

    Woldegiorgis, Befekadu Taddesse; van Griensven, Ann; Pereira, Fernando; Bauwens, Willy

    2017-06-01

    Most common numerical solutions used in CSTR-based in-stream water quality simulators are susceptible to instabilities and/or solution inconsistencies. Usually, they cope with instability problems by adopting computationally expensive small time steps. However, some simulators use fixed computation time steps and hence do not have the flexibility to do so. This paper presents a novel quasi-analytical solution for CSTR-based water quality simulators of an unsteady system. The robustness of the new method is compared with the commonly used fourth-order Runge-Kutta methods, the Euler method and three versions of the SWAT model (SWAT2012, SWAT-TCEQ, and ESWAT). The performance of each method is tested for different hypothetical experiments. Besides the hypothetical data, a real case study is used for comparison. The growth factors we derived as stability measures for the different methods and the R-factor—considered as a consistency measure—turned out to be very useful for determining the most robust method. The new method outperformed all the numerical methods used in the hypothetical comparisons. The application for the Zenne River (Belgium) shows that the new method provides stable and consistent BOD simulations whereas the SWAT2012 model is shown to be unstable for the standard daily computation time step. The new method unconditionally simulates robust solutions. Therefore, it is a reliable scheme for CSTR-based water quality simulators that use first-order reaction formulations.

  16. Adaptive protection scheme

    Directory of Open Access Journals (Sweden)

    R. Sitharthan

    2016-09-01

    Full Text Available This paper aims at modelling an electronically coupled distributed energy resource with an adaptive protection scheme. The electronically coupled distributed energy resource is a microgrid framework formed by coupling the renewable energy source electronically. Further, the proposed adaptive protection scheme provides a suitable protection to the microgrid for various fault conditions irrespective of the operating mode of the microgrid: namely, grid connected mode and islanded mode. The outstanding aspect of the developed adaptive protection scheme is that it monitors the microgrid and instantly updates relay fault current according to the variations that occur in the system. The proposed adaptive protection scheme also employs auto reclosures, through which the proposed adaptive protection scheme recovers faster from the fault and thereby increases the consistency of the microgrid. The effectiveness of the proposed adaptive protection is studied through the time domain simulations carried out in the PSCAD⧹EMTDC software environment.

  17. Large eddy simulation of spray and combustion characteristics with realistic chemistry and high-order numerical scheme under diesel engine-like conditions

    International Nuclear Information System (INIS)

    Zhou, Lei; Luo, Kai Hong; Qin, Wenjin; Jia, Ming; Shuai, Shi Jin

    2015-01-01

    Highlights: • MUSCL differencing scheme in LES method is used to investigate liquid fuel spray and combustion process. • Using MUSCL can accurately capture the gas phase velocity distribution and liquid spray features. • Detailed chemistry mechanism with a parallel algorithm was used to calculate combustion process. • Increasing oxygen concentration can decrease ignition delay time and flame LOL. - Abstract: The accuracy of large eddy simulation (LES) for turbulent combustion depends on suitably implemented numerical schemes and chemical mechanisms. In the original KIVA3V code, finite difference schemes such as QSOU (Quasi-second-order upwind) and PDC (Partial Donor Cell Differencing) cannot achieve good results or even computational stability when using coarse grids due to large numerical diffusion. In this paper, the MUSCL (Monotone Upstream-centered Schemes for Conservation Laws) differencing scheme is implemented into KIVA3V-LES code to calculate the convective term. In the meantime, Lu’s n-heptane reduced 58-species mechanisms (Lu, 2011) is used to calculate chemistry with a parallel algorithm. Finally, improved models for spray injection are also employed. With these improvements, the KIVA3V-LES code is renamed as KIVALES-CP (Chemistry with Parallel algorithm) in this study. The resulting code was used to study the gas–liquid two phase jet and combustion under various diesel engine-like conditions in a constant volume vessel. The results show that using the MUSCL scheme can accurately capture the spray shape and fuel vapor penetration using even a coarse grid, in comparison with the Sandia experimental data. Similarly good results are obtained for three single-component fuels, i-Octane (C8H18), n-Dodecanese (C12H26), and n-Hexadecane (C16H34) with very different physical properties. Meanwhile the improved methodology is able to accurately predict ignition delay and flame lift-off length (LOL) under different oxygen concentrations from 10% to 21

  18. A nominally second-order cell-centered Lagrangian scheme for simulating elastic-plastic flows on two-dimensional unstructured grids

    Science.gov (United States)

    Maire, Pierre-Henri; Abgrall, Rémi; Breil, Jérôme; Loubère, Raphaël; Rebourcet, Bernard

    2013-02-01

    In this paper, we describe a cell-centered Lagrangian scheme devoted to the numerical simulation of solid dynamics on two-dimensional unstructured grids in planar geometry. This numerical method, utilizes the classical elastic-perfectly plastic material model initially proposed by Wilkins [M.L. Wilkins, Calculation of elastic-plastic flow, Meth. Comput. Phys. (1964)]. In this model, the Cauchy stress tensor is decomposed into the sum of its deviatoric part and the thermodynamic pressure which is defined by means of an equation of state. Regarding the deviatoric stress, its time evolution is governed by a classical constitutive law for isotropic material. The plasticity model employs the von Mises yield criterion and is implemented by means of the radial return algorithm. The numerical scheme relies on a finite volume cell-centered method wherein numerical fluxes are expressed in terms of sub-cell force. The generic form of the sub-cell force is obtained by requiring the scheme to satisfy a semi-discrete dissipation inequality. Sub-cell force and nodal velocity to move the grid are computed consistently with cell volume variation by means of a node-centered solver, which results from total energy conservation. The nominally second-order extension is achieved by developing a two-dimensional extension in the Lagrangian framework of the Generalized Riemann Problem methodology, introduced by Ben-Artzi and Falcovitz [M. Ben-Artzi, J. Falcovitz, Generalized Riemann Problems in Computational Fluid Dynamics, Cambridge Monogr. Appl. Comput. Math. (2003)]. Finally, the robustness and the accuracy of the numerical scheme are assessed through the computation of several test cases.

  19. Simulated precipitation diurnal cycles over East Asia using different CAPE-based convective closure schemes in WRF model

    Science.gov (United States)

    Yang, Ben; Zhou, Yang; Zhang, Yaocun; Huang, Anning; Qian, Yun; Zhang, Lujun

    2018-03-01

    Closure assumption in convection parameterization is critical for reasonably modeling the precipitation diurnal variation in climate models. This study evaluates the precipitation diurnal cycles over East Asia during the summer of 2008 simulated with three convective available potential energy (CAPE) based closure assumptions, i.e. CAPE-relaxing (CR), quasi-equilibrium (QE), and free-troposphere QE (FTQE) and investigates the impacts of planetary boundary layer (PBL) mixing, advection, and radiation on the simulation by using the weather research and forecasting model. The sensitivity of precipitation diurnal cycle to PBL vertical resolution is also examined. Results show that the precipitation diurnal cycles simulated with different closures all exhibit large biases over land and the simulation with FTQE closure agrees best with observation. In the simulation with QE closure, the intensified PBL mixing after sunrise is responsible for the late-morning peak of convective precipitation, while in the simulation with FTQE closure, convective precipitation is mainly controlled by advection cooling. The relative contributions of different processes to precipitation formation are functions of rainfall intensity. In the simulation with CR closure, the dynamical equilibrium in the free troposphere still can be reached, implying the complex cause-effect relationship between atmospheric motion and convection. For simulations in which total CAPE is consumed for the closures, daytime precipitation decreases with increased PBL resolution because thinner model layer produces lower convection starting layer, leading to stronger downdraft cooling and CAPE consumption. The sensitivity of the diurnal peak time of precipitation to closure assumption can also be modulated by changes in PBL vertical resolution. The results of this study help us better understand the impacts of various processes on the precipitation diurnal cycle simulation.

  20. Normalization of time-series satellite reflectance data to a standard sun-target-sensor geometry using a semi-empirical model

    Science.gov (United States)

    Zhao, Yongguang; Li, Chuanrong; Ma, Lingling; Tang, Lingli; Wang, Ning; Zhou, Chuncheng; Qian, Yonggang

    2017-10-01

    Time series of satellite reflectance data have been widely used to characterize environmental phenomena, describe trends in vegetation dynamics and study climate change. However, several sensors with wide spatial coverage and high observation frequency are usually designed to have large field of view (FOV), which cause variations in the sun-targetsensor geometry in time-series reflectance data. In this study, on the basis of semiempirical kernel-driven BRDF model, a new semi-empirical model was proposed to normalize the sun-target-sensor geometry of remote sensing image. To evaluate the proposed model, bidirectional reflectance under different canopy growth conditions simulated by Discrete Anisotropic Radiative Transfer (DART) model were used. The semi-empirical model was first fitted by using all simulated bidirectional reflectance. Experimental result showed a good fit between the bidirectional reflectance estimated by the proposed model and the simulated value. Then, MODIS time-series reflectance data was normalized to a common sun-target-sensor geometry by the proposed model. The experimental results showed the proposed model yielded good fits between the observed and estimated values. The noise-like fluctuations in time-series reflectance data was also reduced after the sun-target-sensor normalization process.

  1. Accelerating Monte Carlo Molecular Simulations Using Novel Extrapolation Schemes Combined with Fast Database Generation on Massively Parallel Machines

    KAUST Repository

    Amir, Sahar Z.

    2013-01-01

    expensively simulated data points. The methods reweight and reconstruct previously generated database values of Markov chains at neighboring temperature and density conditions. To investigate the efficiency of these methods, two databases corresponding

  2. Holocene sea level, a semi-empirical contemplation

    Science.gov (United States)

    Bittermann, K.; Kemp, A.; Vermeer, M.; Rahmstorf, S.

    2017-12-01

    Holocene eustatic sea level from approximately -10,000-1800 CE was characterized by an increase of about 60m, with the rate progressively slowing down until sea level almost stabilizes between 500-1800 CE. Global and northern-hemisphere temperatures rose from the last glacial termination until the `Holocene Optimum'. From ­­there, up to the start of the recent anthropogenic rise, they almost steadily decline. How are the sea-level and temperature evolutions linked? We investigate this with semi-empirical sea-level models. We found that, due to the nature of Milankovitch forcing, northern-hemisphere temperature (we used the Greenland temperature by Vinther et al., 2009) is a better model driver than global mean temperature because the evolving mass of northern-hemisphere land ice was the dominant cause of Holocene global sea-level trends. The adjustment timescale for this contribution is 1200 years (900-1500 years; 90% confidence interval). To fit the observed sea-level history, the model requires a small additional constant rate (Bittermann 2016). This rate turns out to be of the same order of magnitude as reconstructions of Antarctic sea-level contributions (Briggs et al. 2014, Golledge et al. 2014). In reality this contribution is unlikely to be constant but rather has a dominant timescale that is large compared to the time considered. We thus propose that Holocene sea level can be described by a linear combination of a temperature driven rate, which becomes negative in the late Holocene (as Northern Hemisphere ice masses are diminished), and a positive, approximately constant term (possibly from Antarctica), which starts to dominate from the middle of the Holocene until the start of industrialization. Bibliography: Bittermann, K. 2016. Semi-empirical sea-level modelling. PhD Thesis University of Potsdam. Briggs, R.D., et al. 2014. A data-constrained large ensemble analysis of Antarctic evolution since the Eemian. Quaternary science reviews, 103, 91

  3. The Impacts of Different PBL Schemes on the Simulation of PM2.5 during Severe Haze Episodes in the Jing-Jin-Ji Region and Its Surroundings in China

    Directory of Open Access Journals (Sweden)

    Tian Li

    2016-01-01

    Full Text Available In this study, three schemes [Yonsei University (YSU, Mellor-Yamada-Janjic (MYJ, and Bougeault-Lacarrère (Boulac] were employed in the Weather Research and Forecasting/Chemistry (WRF-Chem model to simulate the severe haze that occurred in February 2014 in the Jing-Jin-Ji region and its surroundings. The PM2.5 concentration simulated using the three schemes, together with the meteorological factors closely related to PM2.5 (wind speed, local vertical diffusivity, and PBL height, was evaluated through comparison with observations. The results indicated that the eastern plain cities produced better simulation results than the western cities, and the cities under the eastern root of Taihang Mountain produced the worst results in simulating high PM2.5 concentration in haze. All three schemes simulated very similar variation trends of the surface PM2.5 concentration compared with observations. The diurnal variations of simulated surface PM2.5 were not as reasonable as their reflection of daily averaged variation. The simulated concentrations of surface PM2.5 using the YSU, MYJ, and Boulac schemes all showed large negative errors during daytime in polluted days due to their inefficient descriptions of local atmospheric stability or diffusion processes in haze. The lower ability of PBL schemes in distinguishing the diffusion between haze and clean days in the complex topography areas in China is an important problem for PM2.5 forecasting, which is worthy of being studied in detail.

  4. Assessment of semi-empirical potentials for the U-Si system

    Energy Technology Data Exchange (ETDEWEB)

    Baskes, Michael I. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Andersson, Anders David [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-02-03

    Accident tolerant fuels (ATF) are being developed in response to the Fukushima Daiichi accident in Japan. One of the options being pursued is U-Si fuels, such as the U3Si2 and U3Si5 compounds, which benefit from high thermal conductivity (metallic) compared to the UO2 fuel (semi-conductor) used in current Light Water Reactors (LWRs). The U-Si fuels also have higher fissile density. In order to perform meaningful engineering scale nuclear fuel performance simulations, the material properties of the fuel, including the response to irradiation environments, must be known. Unfortunately, the data available for U-Si fuels are rather limited, in particular for the temperature range where LWRs would operate. The ATF HIP is using multi-scale modeling and simulations to address this knowledge gap. Even though Density Functional Theory (DFT) calculations can provide useful answers to a subset of problems, they are computationally too costly for many others, including properties governing microstructure evolution and irradiation effects. For the latter, semi-empirical potentials are typically used. Unfortunately, there is currently no potential for the U-Si system. In this brief report we present initial results from the development of a U-Si semi-empirical potential based on the Modified Embedded Atom Method (MEAM). The potential should reproduce relevant parts of the U-Si phase diagram as well as defect properties important in irradiation environments. This work also serves as an assessment of the general challenges associated with the U-Si system, which will be valuable for the efforts to develop a U-Si Tersoff potential undertaken by Idaho National Laboratory (also part of the ATF HIP). Going forward the main potential development activity will reside at INL and the work presented here is meant to provide input data and guidelines for that activity. The main focus of our work is on the U3Si2 and U3Si5

  5. An Efficient, Semi-implicit Pressure-based Scheme Employing a High-resolution Finitie Element Method for Simulating Transient and Steady, Inviscid and Viscous, Compressible Flows on Unstructured Grids

    Energy Technology Data Exchange (ETDEWEB)

    Richard C. Martineau; Ray A. Berry

    2003-04-01

    A new semi-implicit pressure-based Computational Fluid Dynamics (CFD) scheme for simulating a wide range of transient and steady, inviscid and viscous compressible flow on unstructured finite elements is presented here. This new CFD scheme, termed the PCICEFEM (Pressure-Corrected ICE-Finite Element Method) scheme, is composed of three computational phases, an explicit predictor, an elliptic pressure Poisson solution, and a semiimplicit pressure-correction of the flow variables. The PCICE-FEM scheme is capable of second-order temporal accuracy by incorporating a combination of a time-weighted form of the two-step Taylor-Galerkin Finite Element Method scheme as an explicit predictor for the balance of momentum equations and the finite element form of a time-weighted trapezoid rule method for the semi-implicit form of the governing hydrodynamic equations. Second-order spatial accuracy is accomplished by linear unstructured finite element discretization. The PCICE-FEM scheme employs Flux-Corrected Transport as a high-resolution filter for shock capturing. The scheme is capable of simulating flows from the nearly incompressible to the high supersonic flow regimes. The PCICE-FEM scheme represents an advancement in mass-momentum coupled, pressurebased schemes. The governing hydrodynamic equations for this scheme are the conservative form of the balance of momentum equations (Navier-Stokes), mass conservation equation, and total energy equation. An operator splitting process is performed along explicit and implicit operators of the semi-implicit governing equations to render the PCICE-FEM scheme in the class of predictor-corrector schemes. The complete set of semi-implicit governing equations in the PCICE-FEM scheme are cast in this form, an explicit predictor phase and a semi-implicit pressure-correction phase with the elliptic pressure Poisson solution coupling the predictor-corrector phases. The result of this predictor-corrector formulation is that the pressure Poisson

  6. Employment impacts of energy conservation schemes in the residential sector. Calculation of direct and indirect employment effects using a dedicated input/output simulation approach

    International Nuclear Information System (INIS)

    Jeeninga, H.; Weber, C.; Maeenpaeae, I.; Rivero Garcia, F.; Wiltshire, V.; Wade, J.

    1999-10-01

    The relationship between investments in energy efficiency and employment is investigated. The employment effects of several energy conservation schemes implemented in the residential sector are determined by means of a dedicated input/output simulation approach. The employment effects of energy conservation schemes were determined for France, Germany, the Netherlands, Spain and the United Kingdom. Within the time frame of the project, it was not feasible to perform a comparable analysis for Greece, Ireland and Austria. For Finland, the employment effects of energy auditing schemes were investigated by means of a macro economic simulation model. The main driving force behind the positive employment effect of investment in energy efficiency in the residential sector is the fact that the energy sector has a rather low labour intensity. The resulting shift of expenditures from the energy sector to other sectors with higher labour intensity leads to increased employment. The main mechanisms that determine the net shift in employment resulting from investments in energy conservation are: 1. The employment effect related to the initial investment in energy efficiency; 2. The energy saving effect. Due to lower energy bill, a shift in expenditure pattern will occur from the labour extensive energy sector towards sectors with higher labour intensity, thus inducing a net positive effect on employment; 3. The effects of money transfers between sectors. For example, when the investment is subsidised by the government, money is transferred from the governmental sector to the residential sector; 4. Changes in the total government budget as a result of changes in total tax revenue and expenditures on unemployment benefits. Different financing methods for the investment in energy efficiency are analysed. The initial investment can be financed from the general household consumption budget, by means of a loan, using a subsidy or using private savings. The following input parameters

  7. A hydrological prediction system based on the SVS land-surface scheme: efficient calibration of GEM-Hydro for streamflow simulation over the Lake Ontario basin

    Directory of Open Access Journals (Sweden)

    É. Gaborit

    2017-09-01

    Full Text Available This work explores the potential of the distributed GEM-Hydro runoff modeling platform, developed at Environment and Climate Change Canada (ECCC over the last decade. More precisely, the aim is to develop a robust implementation methodology to perform reliable streamflow simulations with a distributed model over large and partly ungauged basins, in an efficient manner. The latest version of GEM-Hydro combines the SVS (Soil, Vegetation and Snow land-surface scheme and the WATROUTE routing scheme. SVS has never been evaluated from a hydrological point of view, which is done here for all major rivers flowing into Lake Ontario. Two established hydrological models are confronted to GEM-Hydro, namely MESH and WATFLOOD, which share the same routing scheme (WATROUTE but rely on different land-surface schemes. All models are calibrated using the same meteorological forcings, objective function, calibration algorithm, and basin delineation. GEM-Hydro is shown to be competitive with MESH and WATFLOOD: the NSE  √  (Nash–Sutcliffe criterion computed on the square root of the flows is for example equal to 0.83 for MESH and GEM-Hydro in validation on the Moira River basin, and to 0.68 for WATFLOOD. A computationally efficient strategy is proposed to calibrate SVS: a simple unit hydrograph is used for routing instead of WATROUTE. Global and local calibration strategies are compared in order to estimate runoff for ungauged portions of the Lake Ontario basin. Overall, streamflow predictions obtained using a global calibration strategy, in which a single parameter set is identified for the whole basin of Lake Ontario, show accuracy comparable to the predictions based on local calibration: the average NSE  √  in validation and over seven subbasins is 0.73 and 0.61, respectively for local and global calibrations. Hence, global calibration provides spatially consistent parameter values, robust performance at gauged locations, and reduces the

  8. A hydrological prediction system based on the SVS land-surface scheme: efficient calibration of GEM-Hydro for streamflow simulation over the Lake Ontario basin

    Science.gov (United States)

    Gaborit, Étienne; Fortin, Vincent; Xu, Xiaoyong; Seglenieks, Frank; Tolson, Bryan; Fry, Lauren M.; Hunter, Tim; Anctil, François; Gronewold, Andrew D.

    2017-09-01

    This work explores the potential of the distributed GEM-Hydro runoff modeling platform, developed at Environment and Climate Change Canada (ECCC) over the last decade. More precisely, the aim is to develop a robust implementation methodology to perform reliable streamflow simulations with a distributed model over large and partly ungauged basins, in an efficient manner. The latest version of GEM-Hydro combines the SVS (Soil, Vegetation and Snow) land-surface scheme and the WATROUTE routing scheme. SVS has never been evaluated from a hydrological point of view, which is done here for all major rivers flowing into Lake Ontario. Two established hydrological models are confronted to GEM-Hydro, namely MESH and WATFLOOD, which share the same routing scheme (WATROUTE) but rely on different land-surface schemes. All models are calibrated using the same meteorological forcings, objective function, calibration algorithm, and basin delineation. GEM-Hydro is shown to be competitive with MESH and WATFLOOD: the NSE √ (Nash-Sutcliffe criterion computed on the square root of the flows) is for example equal to 0.83 for MESH and GEM-Hydro in validation on the Moira River basin, and to 0.68 for WATFLOOD. A computationally efficient strategy is proposed to calibrate SVS: a simple unit hydrograph is used for routing instead of WATROUTE. Global and local calibration strategies are compared in order to estimate runoff for ungauged portions of the Lake Ontario basin. Overall, streamflow predictions obtained using a global calibration strategy, in which a single parameter set is identified for the whole basin of Lake Ontario, show accuracy comparable to the predictions based on local calibration: the average NSE √ in validation and over seven subbasins is 0.73 and 0.61, respectively for local and global calibrations. Hence, global calibration provides spatially consistent parameter values, robust performance at gauged locations, and reduces the complexity and computation burden of the

  9. A Mass-Flux Scheme View of a High-Resolution Simulation of a Transition from Shallow to Deep Cumulus Convection.

    Science.gov (United States)

    Kuang, Zhiming; Bretherton, Christopher S.

    2006-07-01

    In this paper, an idealized, high-resolution simulation of a gradually forced transition from shallow, nonprecipitating to deep, precipitating cumulus convection is described; how the cloud and transport statistics evolve as the convection deepens is explored; and the collected statistics are used to evaluate assumptions in current cumulus schemes. The statistical analysis methodologies that are used do not require tracing the history of individual clouds or air parcels; instead they rely on probing the ensemble characteristics of cumulus convection in the large model dataset. They appear to be an attractive way for analyzing outputs from cloud-resolving numerical experiments. Throughout the simulation, it is found that 1) the initial thermodynamic properties of the updrafts at the cloud base have rather tight distributions; 2) contrary to the assumption made in many cumulus schemes, nearly undiluted air parcels are too infrequent to be relevant to any stage of the simulated convection; and 3) a simple model with a spectrum of entraining plumes appears to reproduce most features of the cloudy updrafts, but significantly overpredicts the mass flux as the updrafts approach their levels of zero buoyancy. A buoyancy-sorting model was suggested as a potential remedy. The organized circulations of cold pools seem to create clouds with larger-sized bases and may correspondingly contribute to their smaller lateral entrainment rates. Our results do not support a mass-flux closure based solely on convective available potential energy (CAPE), and are in general agreement with a convective inhibition (CIN)-based closure. The general similarity in the ensemble characteristics of shallow and deep convection and the continuous evolution of the thermodynamic structure during the transition provide justification for developing a single unified cumulus parameterization that encompasses both shallow and deep convection.

  10. To conserve, or not to conserve ... : Large eddy simulation of wind farms with energy-conserving schemes

    NARCIS (Netherlands)

    Mehta, D.

    2016-01-01

    This thesis concerns the industrial application of large eddy simulation to wind farm aerodynamics. Through a series of simple tests, it presents the pros and cons of using energy-conserving time integration and furthers the importance of a dissipation-free spatial discretisation. Finally, it

  11. Assessment of the reduction methods used to develop chemical schemes: building of a new chemical scheme for VOC oxidation suited to three-dimensional multiscale HOx-NOx-VOC chemistry simulations

    Directory of Open Access Journals (Sweden)

    S. Szopa

    2005-01-01

    Full Text Available The objective of this work was to develop and assess an automatic procedure to generate reduced chemical schemes for the atmospheric photooxidation of volatile organic carbon (VOC compounds. The procedure is based on (i the development of a tool for writing the fully explicit schemes for VOC oxidation (see companion paper Aumont et al., 2005, (ii the application of several commonly used reduction methods to the fully explicit scheme, and (iii the assessment of resulting errors based on direct comparison between the reduced and full schemes. The reference scheme included seventy emitted VOCs chosen to be representative of both anthropogenic and biogenic emissions, and their atmospheric degradation chemistry required more than two million reactions among 350000 species. Three methods were applied to reduce the size of the reference chemical scheme: (i use of operators, based on the redundancy of the reaction sequences involved in the VOC oxidation, (ii grouping of primary species having similar reactivities into surrogate species and (iii grouping of some secondary products into surrogate species. The number of species in the final reduced scheme is 147, this being small enough for practical inclusion in current three-dimensional models. Comparisons between the fully explicit and reduced schemes, carried out with a box model for several typical tropospheric conditions, showed that the reduced chemical scheme accurately predicts ozone concentrations and some other aspects of oxidant chemistry for both polluted and clean tropospheric conditions.

  12. Colour schemes

    DEFF Research Database (Denmark)

    van Leeuwen, Theo

    2013-01-01

    This chapter presents a framework for analysing colour schemes based on a parametric approach that includes not only hue, value and saturation, but also purity, transparency, luminosity, luminescence, lustre, modulation and differentiation.......This chapter presents a framework for analysing colour schemes based on a parametric approach that includes not only hue, value and saturation, but also purity, transparency, luminosity, luminescence, lustre, modulation and differentiation....

  13. Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict Accuracy.

    KAUST Repository

    Minenkov, Yury; Sharapa, Dmitry I.; Cavallo, Luigi

    2018-01-01

    -point energy evaluations on density functional theory (DFT) optimized conformers revealed pronounced deviations between semiempirical and DFT methods indicating fundamental difference in potential energy surfaces (PES). To identify the origin of the deviation

  14. A Semi-empirical Model of the Stratosphere in the Climate System

    Science.gov (United States)

    Sodergren, A. H.; Bodeker, G. E.; Kremser, S.; Meinshausen, M.; McDonald, A.

    2014-12-01

    Chemistry climate models (CCMs) currently used to project changes in Antarctic ozone are extremely computationally demanding. CCM projections are uncertain due to lack of knowledge of future emissions of greenhouse gases (GHGs) and ozone depleting substances (ODSs), as well as parameterizations within the CCMs that have weakly constrained tuning parameters. While projections should be based on an ensemble of simulations, this is not currently possible due to the complexity of the CCMs. An inexpensive but realistic approach to simulate changes in stratospheric ozone, and its coupling to the climate system, is needed as a complement to CCMs. A simple climate model (SCM) can be used as a fast emulator of complex atmospheric-ocean climate models. If such an SCM includes a representation of stratospheric ozone, the evolution of the global ozone layer can be simulated for a wide range of GHG and ODS emissions scenarios. MAGICC is an SCM used in previous IPCC reports. In the current version of the MAGICC SCM, stratospheric ozone changes depend only on equivalent effective stratospheric chlorine (EESC). In this work, MAGICC is extended to include an interactive stratospheric ozone layer using a semi-empirical model of ozone responses to CO2and EESC, with changes in ozone affecting the radiative forcing in the SCM. To demonstrate the ability of our new, extended SCM to generate projections of global changes in ozone, tuning parameters from 19 coupled atmosphere-ocean general circulation models (AOGCMs) and 10 carbon cycle models (to create an ensemble of 190 simulations) have been used to generate probability density functions of the dates of return of stratospheric column ozone to 1960 and 1980 levels for different latitudes.

  15. Evaluation of regional-scale water level simulations using various river routing schemes within a hydrometeorological modelling framework for the preparation of the SWOT mission

    Science.gov (United States)

    Häfliger, V.; Martin, E.; Boone, A. A.; Habets, F.; David, C. H.; Garambois, P. A.; Roux, H.; Ricci, S. M.; Thévenin, A.; Berthon, L.; Biancamaria, S.

    2014-12-01

    The ability of a regional hydrometeorological model to simulate water depth is assessed in order to prepare for the SWOT (Surface Water and Ocean Topography) mission that will observe free surface water elevations for rivers having a width larger than 50/100 m. The Garonne river (56 000 km2, in south-western France) has been selected owing to the availability of operational gauges, and the fact that different modeling platforms, the hydrometeorological model SAFRAN-ISBA-MODCOU and several fine scale hydraulic models, have been extensively evaluated over two reaches of the river. Several routing schemes, ranging from the simple Muskingum method to time-variable parameter kinematic and diffusive waves schemes with time varying parameters, are tested using predetermined hydraulic parameters. The results show that the variable flow velocity scheme is advantageous for discharge computations when compared to the original Muskingum routing method. Additionally, comparisons between water level computations and in situ observations led to root mean square errors of 50-60 cm for the improved Muskingum method and 40-50 cm for the kinematic-diffusive wave method, in the downstream Garonne river. The error is larger than the anticipated SWOT resolution, showing the potential of the mission to improve knowledge of the continental water cycle. Discharge computations are also shown to be comparable to those obtained with high-resolution hydraulic models over two reaches. However, due to the high variability of river parameters (e.g. slope and river width), a robust averaging method is needed to compare the hydraulic model outputs and the regional model. Sensitivity tests are finally performed in order to have a better understanding of the mechanisms which control the key hydrological processes. The results give valuable information about the linearity, Gaussianity and symetry of the model, in order to prepare the assimilation of river heights in the model.

  16. Taking account of valence and core electronic wavefunction orthogonality in the semiempirical molecular orbital calculations

    International Nuclear Information System (INIS)

    Ginejtite, V.L.; Balyavichyus, L.Z.

    1979-01-01

    Some shortcomings of the semiempirical method CNDO/1 (complete naglect of differential overlap) taking into account wave function orthogonalities of outer valence electrons to inner shells are being explained. To avoid these shortcomings the introduction of pseudopotential is recommended. Addition of the potential excludes overestimation of attraction among chemically unbounded atoms, corrects underestimation of the single, double and triple S-S coupling, gives reasons for some suppositions of the semiempirical methods, gives a truthful distribution of the electronic levels

  17. Nucleic acid reactivity : challenges for next-generation semiempirical quantum models

    OpenAIRE

    Huang, Ming; Giese, Timothy J.; York, Darrin M.

    2015-01-01

    Semiempirical quantum models are routinely used to study mechanisms of RNA catalysis and phosphoryl transfer reactions using combined quantum mechanical/molecular mechanical methods. Herein, we provide a broad assessment of the performance of existing semiempirical quantum models to describe nucleic acid structure and reactivity in order to quantify their limitations and guide the development of next-generation quantum models with improved accuracy. Neglect of diatomic diffierential overlap (...

  18. A Semiempirical Approach to the Determination of Daily Erythemal Doses.

    Science.gov (United States)

    Silva, Abel A; Yamamoto, Ana L C; Corrêa, Marcelo P

    2018-02-15

    The maintenance of ground-based instruments to measure the incidence of ultraviolet radiation (UVR) from the Sun demands strict and well-developed procedures. A piece of equipment can be out of service for a couple of weeks or months for calibration, repair or even the improvement of the facilities where it has been set up. However, the replacement of an instrument in such circumstances can be logistically and financially prohibitive. On the other hand, the lack of data can jeopardize a long-term experiment. In this study, we introduce a semiempirical approach to the determination of the theoretical daily erythemal dose (DED t ) for periods of instrumental absence in a tropical site. The approach is based on 5 years of ground-based measurements of daily erythemal dose (DED) linearly correlated with parameters of total ozone column (TOC) and reflectivity (R PC ) from the Ozone Monitoring Instrument (OMI) and the cosine of solar zenith angle at noon (SZA n ). Seventeen months of missing ground-based data were replaced with DED t , leading to a complete 5-year series of data. The lowest and the highest values of typical DED were 2411 ± 322 J m -2 (1σ) (winter) and 5263 ± 997 J m -2 (summer). The monthly integrated erythemal dose (mED) varied from 59 kJ m -2 (winter) to 162 kJ m -2 (summer). Both of them depended mainly on cos(SZA n ) and R PC . The 12-month integrated erythemal dose (12-ED) ranged from 1350 kJ m -2 to 1546 kJ m -2 , but it can depend significantly on other atmospheric parameter (maybe aerosols) not explicitly considered here. © 2018 The American Society of Photobiology.

  19. Analysis and evaluation of WRF microphysical schemes for deep moist convection over south-eastern South America (SESA) using microwave satellite observations and radiative transfer simulations

    Science.gov (United States)

    Sol Galligani, Victoria; Wang, Die; Alvarez Imaz, Milagros; Salio, Paola; Prigent, Catherine

    2017-10-01

    In the present study, three meteorological events of extreme deep moist convection, characteristic of south-eastern South America, are considered to conduct a systematic evaluation of the microphysical parameterizations available in the Weather Research and Forecasting (WRF) model by undertaking a direct comparison between satellite-based simulated and observed microwave radiances. A research radiative transfer model, the Atmospheric Radiative Transfer Simulator (ARTS), is coupled with the WRF model under three different microphysical parameterizations (WSM6, WDM6 and Thompson schemes). Microwave radiometry has shown a promising ability in the characterization of frozen hydrometeors. At high microwave frequencies, however, frozen hydrometeors significantly scatter radiation, and the relationship between radiation and hydrometeor populations becomes very complex. The main difficulty in microwave remote sensing of frozen hydrometeor characterization is correctly characterizing this scattering signal due to the complex and variable nature of the size, composition and shape of frozen hydrometeors. The present study further aims at improving the understanding of frozen hydrometeor optical properties characteristic of deep moist convection events in south-eastern South America. In the present study, bulk optical properties are computed by integrating the single-scattering properties of the Liu(2008) discrete dipole approximation (DDA) single-scattering database across the particle size distributions parameterized by the different WRF schemes in a consistent manner, introducing the equal mass approach. The equal mass approach consists of describing the optical properties of the WRF snow and graupel hydrometeors with the optical properties of habits in the DDA database whose dimensions might be different (Dmax') but whose mass is conserved. The performance of the radiative transfer simulations is evaluated by comparing the simulations with the available coincident

  20. Two-Dimensional Optical CDMA System Parameters Limitations for Wavelength Hopping/Time-Spreading Scheme based on Simulation Experiment

    Science.gov (United States)

    Kandouci, Chahinaz; Djebbari, Ali

    2018-04-01

    A new family of two-dimensional optical hybrid code which employs zero cross-correlation (ZCC) codes, constructed by the balanced incomplete block design BIBD, as both time-spreading and wavelength hopping patterns are used in this paper. The obtained codes have both off-peak autocorrelation and cross-correlation values respectively equal to zero and unity. The work in this paper is a computer experiment performed using Optisystem 9.0 software program as a simulator to determine the wavelength hopping/time spreading (WH/TS) OCDMA system performances limitations. Five system parameters were considered in this work: the optical fiber length (transmission distance), the bitrate, the chip spacing and the transmitted power. This paper shows for what sufficient system performance parameters (BER≤10-9, Q≥6) the system can stand for.

  1. Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks.

    Science.gov (United States)

    Shen, Lin; Yang, Weitao

    2018-03-13

    Direct molecular dynamics (MD) simulation with ab initio quantum mechanical and molecular mechanical (QM/MM) methods is very powerful for studying the mechanism of chemical reactions in a complex environment but also very time-consuming. The computational cost of QM/MM calculations during MD simulations can be reduced significantly using semiempirical QM/MM methods with lower accuracy. To achieve higher accuracy at the ab initio QM/MM level, a correction on the existing semiempirical QM/MM model is an attractive idea. Recently, we reported a neural network (NN) method as QM/MM-NN to predict the potential energy difference between semiempirical and ab initio QM/MM approaches. The high-level results can be obtained using neural network based on semiempirical QM/MM MD simulations, but the lack of direct MD samplings at the ab initio QM/MM level is still a deficiency that limits the applications of QM/MM-NN. In the present paper, we developed a dynamic scheme of QM/MM-NN for direct MD simulations on the NN-predicted potential energy surface to approximate ab initio QM/MM MD. Since some configurations excluded from the database for NN training were encountered during simulations, which may cause some difficulties on MD samplings, an adaptive procedure inspired by the selection scheme reported by Behler [ Behler Int. J. Quantum Chem. 2015 , 115 , 1032 ; Behler Angew. Chem., Int. Ed. 2017 , 56 , 12828 ] was employed with some adaptions to update NN and carry out MD iteratively. We further applied the adaptive QM/MM-NN MD method to the free energy calculation and transition path optimization on chemical reactions in water. The results at the ab initio QM/MM level can be well reproduced using this method after 2-4 iteration cycles. The saving in computational cost is about 2 orders of magnitude. It demonstrates that the QM/MM-NN with direct MD simulations has great potentials not only for the calculation of thermodynamic properties but also for the characterization of

  2. Introduction of Hypermatrix and Operator Notation into a Discrete Mathematics Simulation Model of Malignant Tumour Response to Therapeutic Schemes In Vivo. Some Operator Properties

    Directory of Open Access Journals (Sweden)

    Georgios S. Stamatakos

    2009-10-01

    Full Text Available The tremendous rate of accumulation of experimental and clinical knowledge pertaining to cancer dictates the development of a theoretical framework for the meaningful integration of such knowledge at all levels of biocomplexity. In this context our research group has developed and partly validated a number of spatiotemporal simulation models of in vivo tumour growth and in particular tumour response to several therapeutic schemes. Most of the modeling modules have been based on discrete mathematics and therefore have been formulated in terms of rather complex algorithms (e.g. in pseudocode and actual computer code. However, such lengthy algorithmic descriptions, although sufficient from the mathematical point of view, may render it difficult for an interested reader to readily identify the sequence of the very basic simulation operations that lie at the heart of the entire model. In order to both alleviate this problem and at the same time provide a bridge to symbolic mathematics, we propose the introduction of the notion of hypermatrix in conjunction with that of a discrete operator into the already developed models. Using a radiotherapy response simulation example we demonstrate how the entire model can be considered as the sequential application of a number of discrete operators to a hypermatrix corresponding to the dynamics of the anatomic area of interest. Subsequently, we investigate the operators’ commutativity and outline the “summarize and jump” strategy aiming at efficiently and realistically address multilevel biological problems such as cancer. In order to clarify the actual effect of the composite discrete operator we present further simulation results which are in agreement with the outcome of the clinical study RTOG 83–02, thus strengthening the reliability of the model developed.

  3. Introduction of hypermatrix and operator notation into a discrete mathematics simulation model of malignant tumour response to therapeutic schemes in vivo. Some operator properties.

    Science.gov (United States)

    Stamatakos, Georgios S; Dionysiou, Dimitra D

    2009-10-21

    The tremendous rate of accumulation of experimental and clinical knowledge pertaining to cancer dictates the development of a theoretical framework for the meaningful integration of such knowledge at all levels of biocomplexity. In this context our research group has developed and partly validated a number of spatiotemporal simulation models of in vivo tumour growth and in particular tumour response to several therapeutic schemes. Most of the modeling modules have been based on discrete mathematics and therefore have been formulated in terms of rather complex algorithms (e.g. in pseudocode and actual computer code). However, such lengthy algorithmic descriptions, although sufficient from the mathematical point of view, may render it difficult for an interested reader to readily identify the sequence of the very basic simulation operations that lie at the heart of the entire model. In order to both alleviate this problem and at the same time provide a bridge to symbolic mathematics, we propose the introduction of the notion of hypermatrix in conjunction with that of a discrete operator into the already developed models. Using a radiotherapy response simulation example we demonstrate how the entire model can be considered as the sequential application of a number of discrete operators to a hypermatrix corresponding to the dynamics of the anatomic area of interest. Subsequently, we investigate the operators' commutativity and outline the "summarize and jump" strategy aiming at efficiently and realistically address multilevel biological problems such as cancer. In order to clarify the actual effect of the composite discrete operator we present further simulation results which are in agreement with the outcome of the clinical study RTOG 83-02, thus strengthening the reliability of the model developed.

  4. Modeling Alkyl p-Methoxy Cinnamate (APMC) as UV absorber based on electronic transition using semiempirical quantum mechanics ZINDO/s calculation

    Science.gov (United States)

    Salmahaminati; Azis, Muhlas Abdul; Purwiandono, Gani; Arsyik Kurniawan, Muhammad; Rubiyanto, Dwiarso; Darmawan, Arif

    2017-11-01

    In this research, modeling several alkyl p-methoxy cinnamate (APMC) based on electronic transition by using semiempirical mechanical quantum ZINDO/s calculation is performed. Alkyl cinnamates of C1 (methyl) up to C7 (heptyl) homolog with 1-5 example structures of each homolog are used as materials. Quantum chemistry-package software Hyperchem 8.0 is used to simulate the drawing of the structure, geometry optimization by a semiempirical Austin Model 1 algorithm and single point calculation employing a semiempirical ZINDO/s technique. ZINDO/s calculations use a defined criteria that singly excited -Configuration Interaction (CI) where a gap of HOMO-LUMO energy transition and maximum degeneracy level are 7 and 2, respectively. Moreover, analysis of the theoretical spectra is focused on the UV-B (290-320 nm) and UV-C (200-290 nm) area. The results show that modeling of the compound can be used to predict the type of UV protection activity depends on the electronic transition in the UV area. Modification of the alkyl homolog relatively does not change the value of wavelength absorption to indicate the UV protection activity. Alkyl cinnamate compounds are predicted as UV-B and UV-C sunscreen.

  5. Tradable schemes

    NARCIS (Netherlands)

    J.K. Hoogland (Jiri); C.D.D. Neumann

    2000-01-01

    textabstractIn this article we present a new approach to the numerical valuation of derivative securities. The method is based on our previous work where we formulated the theory of pricing in terms of tradables. The basic idea is to fit a finite difference scheme to exact solutions of the pricing

  6. hybrid modulation scheme fo rid modulation scheme fo dulation

    African Journals Online (AJOL)

    eobe

    control technique is done through simulations and ex control technique .... HYBRID MODULATION SCHEME FOR CASCADED H-BRIDGE INVERTER CELLS. C. I. Odeh ..... and OR operations. Referring to ... MATLAB/SIMULINK environment.

  7. Semi-empirical model for the threshold voltage of a double implanted MOSFET and its temperature dependence

    Energy Technology Data Exchange (ETDEWEB)

    Arora, N D

    1987-05-01

    A simple and accurate semi-empirical model for the threshold voltage of a small geometry double implanted enhancement type MOSFET, especially useful in a circuit simulation program like SPICE, has been developed. The effect of short channel length and narrow width on the threshold voltage has been taken into account through a geometrical approximation, which involves parameters whose values can be determined from the curve fitting experimental data. A model for the temperature dependence of the threshold voltage for the implanted devices has also been presented. The temperature coefficient of the threshold voltage was found to change with decreasing channel length and width. Experimental results from various device sizes, both short and narrow, show very good agreement with the model. The model has been implemented in SPICE as part of the complete dc model.

  8. Mobilizing local innovation capacity through a simulation game in a participatory research project on agricultural innovation in El Brahmi irrigation scheme (Tunisia).

    Science.gov (United States)

    Dolinska, Aleksandra; d'Aquino, Patrick; Imache, Amar; Dionnet, Mathieu; Rougier, Jean-Emmanuel

    2015-04-01

    In the framework of the European Union and African Union cooperative research to increase Food production in irrigated farming systems in Africa (EAU4Food project) we conducted a participatory research on the possible innovative practices to increase production of dairy farms in the irrigation scheme El Brahmi in Tunisia in the face of changing economic, political and environmental conditions. Our aim was to find effective research method to stimulate farmers' participation in the innovation process. Although the capacities of farmers in producing knowledge and in innovating are recognized and the shift from the linear model of technology transfer towards more participatory approaches to innovation is postulated, in which the role of researchers changes from providing solutions towards supporting farmers in finding their own solutions, in practice, the position of farmers in shaping innovation practice and process remains weak. After a series of participatory workshops and in-depth interviews with the actors of the local innovation system we developed and tested a simple open simulation game Laitconomie for farmers. The game proved to be effective in increasing our understanding of the system as the farmers were adding new elements and rules while playing, and in mobilizing farmers' knowledge (including tacit knowledge) in the simulated innovation process. The result reported by the participants was learning how to improve farm management, soil fertility management and cow nutrition practices. Some of the participants used the game as a decision support tool. While our game and its scope were modest and mobilized only two types of players (farmers and extension agent), open simulation proved to be a useful tool to analyze a local innovation system. Designing similar type of tools that would mobilize more diverse players and hence have a larger scope can be imagined.

  9. Semiempirical UNO-CAS and UNO-CI: method and applications in nanoelectronics.

    Science.gov (United States)

    Dral, Pavlo O; Clark, Timothy

    2011-10-20

    Unrestricted Natural Orbital-Complete Active Space Configuration Interaction, abbreviated as UNO-CAS, has been implemented for NDDO-based semiempirical molecular-orbital (MO) theory. A computationally more economic technique, UNO-CIS, in which we use a configuration interaction (CI) calculation with only single excitations (CIS) to calculate excited states, has also been implemented and tested. The class of techniques in which unrestricted natural orbitals (UNOs) are used as the reference for CI calculations is denoted UNO-CI. Semiempirical UNO-CI gives good results for the optical band gaps of organic semiconductors such as polyynes and polyacenes, which are promising materials for nanoelectronics. The results of these semiempirical UNO-CI techniques are generally in better agreement with experiment than those obtained with the corresponding conventional semiempirical CI methods and comparable to or better than those obtained with far more computationally expensive methods such as time-dependent density-functional theory. We also show that symmetry breaking in semiempirical UHF calculations is very useful for predicting the diradical character of organic compounds in the singlet spin state.

  10. Semiempirical studies of atomic structure. Progress report, 1 July 1980 to 30 June 1982

    International Nuclear Information System (INIS)

    Curtis, L.J.

    1982-01-01

    A program of semiempirical studies of the properties of the very heavy and very highly ionized atomic systems which often occur as contaminants in controlled fusion devices is being carried out. The high precision requirements for spectroscopic analysis of these systems can exceed the capabilities of present ab initio theoretical methods, but semiempirical approaches have been found that provide very accurate predictions. Empirical model parametrizations of existing data have revealed unexpected linearities that have been exploited to make extensive predictions along isoelectronic and homologous sequences. These empirical regularities also provide insight into the theoretical approximations that can be applied to these extremely relativistic atomic systems. Experimental measurements of the semiempirical predictions are carried out as part of the program, both to test the methods and to enlarge the data base

  11. Program for searching for semiempirical parameters by the MNDO method

    International Nuclear Information System (INIS)

    Bliznyuk, A.A.; Voityuk, A.A.

    1987-01-01

    The authors describe an program for optimizing atomic models constructed using the MNDO method which varies not only the parameters but also the scope for simple changes in the calculation scheme. The target function determines properties such as formation enthalpies, dipole moments, ionization potentials, and geometrical parameters. Software used to minimize the target function is based on the simplex method on the Nelder-Mead algorithm and on the Fletcher variable-metric method. The program is written in FORTRAN IV and implemented on the ES computer

  12. Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations.

    Science.gov (United States)

    Golze, Dorothea; Iannuzzi, Marcella; Hutter, Jürg

    2017-05-09

    A local resolution-of-the-identity (LRI) approach is introduced in combination with the Gaussian and plane waves (GPW) scheme to enable large-scale Kohn-Sham density functional theory calculations. In GPW, the computational bottleneck is typically the description of the total charge density on real-space grids. Introducing the LRI approximation, the linear scaling of the GPW approach with respect to system size is retained, while the prefactor for the grid operations is reduced. The density fitting is an O(N) scaling process implemented by approximating the atomic pair densities by an expansion in one-center fit functions. The computational cost for the grid-based operations becomes negligible in LRIGPW. The self-consistent field iteration is up to 30 times faster for periodic systems dependent on the symmetry of the simulation cell and on the density of grid points. However, due to the overhead introduced by the local density fitting, single point calculations and complete molecular dynamics steps, including the calculation of the forces, are effectively accelerated by up to a factor of ∼10. The accuracy of LRIGPW is assessed for different systems and properties, showing that total energies, reaction energies, intramolecular and intermolecular structure parameters are well reproduced. LRIGPW yields also high quality results for extended condensed phase systems such as liquid water, ice XV, and molecular crystals.

  13. Simulation of the effects of aerosol on mixed-phase orographic clouds using the WRF model with a detailed bin microphysics scheme

    Science.gov (United States)

    Xiao, Hui; Yin, Yan; Jin, Lianji; Chen, Qian; Chen, Jinghua

    2015-08-01

    The Weather Research Forecast (WRF) mesoscale model coupled with a detailed bin microphysics scheme is used to investigate the impact of aerosol particles serving as cloud condensation nuclei and ice nuclei on orographic clouds and precipitation. A mixed-phase orographic cloud developed under two scenarios of aerosol (a typical continental background and a relatively polluted urban condition) and ice nuclei over an idealized mountain is simulated. The results show that, when the initial aerosol condition is changed from the relatively clean case to the polluted scenario, more droplets are activated, leading to a delay in precipitation, but the precipitation amount over the terrain is increased by about 10%. A detailed analysis of the microphysical processes indicates that ice-phase particles play an important role in cloud development, and their contribution to precipitation becomes more important with increasing aerosol particle concentrations. The growth of ice-phase particles through riming and Wegener-Bergeron-Findeisen regime is more effective under more polluted conditions, mainly due to the increased number of droplets with a diameter of 10-30 µm. Sensitivity tests also show that a tenfold increase in the concentration of ice crystals formed from ice nucleation leads to about 7% increase in precipitation, and the sensitivity of the precipitation to changes in the concentration and size distribution of aerosol particles is becoming less pronounced when the concentration of ice crystals is also increased.

  14. Measurements of the interaction cross-sections for 14Be and 14,15B as projectiles with a new scheme at RIBLL

    International Nuclear Information System (INIS)

    Ozawa, A.; Cai, Y.Z.; Chen, Z.Q.; Chiba, M.; Fang, D.Q.; Guo, Z.G.; Izumikawa, T.; Li, J.X.; Mao, R.S.; Ohnishi, T.; Shen, W.Q.; Suda, T.; Sun, Z.Y.; Suzuki, T.; Tanihata, I.; Tian, W.D.; Wang, J.S.; Wang, M.; Wei, Y.B.; Xiao, G.Q.; Xiao, Z.G.; Yamaguchi, T.; Yamaguchi, Y.; Yoshida, A.; Zhan, W.L.; Zhang, H.Y.; Zheng, T.; Zhong, C.

    2006-01-01

    We have measured the interaction cross-sections (σ I ) for light neutron-rich nuclei ( 14 Be, 14,15 B) at ∼50A MeV at the Radioactive Ion Beam Line in Lanzhou (RIBLL) in IMP with a new scheme. In this scheme, a carbon reaction target was installed at the intermediate focusing point at RIBLL. This scheme allowed us to identify particles before and after the reaction target unambiguously. However, this scheme might suffer a large loss of transmission efficiency in the second half of RIBLL. We checked this effect by changing the emittance of the RI beams. The results showed that a correction of the transmission efficiency is needed to deduce σ I . We performed a Monte Carlo type simulation and tried to deduce σ I for the above nuclei. Finally, we obtained reasonable σ I although their error bars were fairly large. The results were compared with calculations by an energy-dependent semi-empirical formula

  15. Semi-empirical calculations for the ranges of fast ions in silicon

    Science.gov (United States)

    Belkova, Yu. A.; Teplova, Ya. A.

    2018-04-01

    A semi-empirical method is proposed to calculate the ion ranges in energy region E = 0.025-10 MeV/nucleon. The dependence of ion ranges on the projectile nuclear charge, mass and velocity is analysed. The calculations presented for ranges of ions with nuclear charges Z = 2-10 in silicon are compared with SRIM results and experimental data.

  16. Semi-empirical calculations on the structure of the uronium ion

    NARCIS (Netherlands)

    Harkema, Sybolt

    1972-01-01

    Semi-empirical calculations (CNDO/2) on the structure of the uronium ion are presented. Assuming a planar ion with fixed bond lengths, the bond angles involving the heavy atoms can be calculated with fair accuracy. Changes in bond length and angles, which occur upon protonation of the urea molecule,

  17. A semi-empirical model for predicting crown diameter of cedrela ...

    African Journals Online (AJOL)

    A semi-empirical model relating age and breast height has been developed to predict individual tree crown diameter for Cedrela odorata (L) plantation in the moist evergreen forest zones of Ghana. The model was based on field records of 269 trees, and could determine the crown cover dynamics, forecast time of canopy ...

  18. Verification of supersonic and hypersonic semi-empirical predictions using CFD

    International Nuclear Information System (INIS)

    McIlwain, S.; Khalid, M.

    2004-01-01

    CFD was used to verify the accuracy of the axial force, normal force, and pitching moment predictions of two semi-empirical codes. This analysis considered the flow around the forebody of four different aerodynamic shapes. These included geometries with equal-volume straight or tapered bodies, with either standard or double-angle nose cones. The flow was tested at freestream Mach numbers of M = 1.5, 4.0, and 7.0. The CFD results gave the expected flow pressure contours for each geometry. The geometries with straight bodies produced larger axial forces, smaller normal forces, and larger pitching moments compared to the geometries with tapered bodies. The double-angle nose cones introduced a shock into the flow, but affected the straight-body geometries more than the tapered-body geometries. Both semi-empirical codes predicted axial forces that were consistent with the CFD data. The agreement between the normal forces and pitching moments was not as good, particularly for the straight-body geometries. But even though the semi-empirical results were not exactly the same as the CFD data, the semi-empirical codes provided rough estimates of the aerodynamic parameters in a fraction of the time required to perform a CFD analysis. (author)

  19. Semi-empirical formula for large pore-size estimation from o-Ps annihilation lifetime

    International Nuclear Information System (INIS)

    Nguyen Duc Thanh; Tran Quoc Dung; Luu Anh Tuyen; Khuong Thanh Tuan

    2007-01-01

    The o-Ps annihilation rate in large pore was investigated by the semi-classical approach. The semi-empirical formula that simply correlates between the pore size and the o-Ps lifetime was proposed. The calculated results agree well with experiment in the range from some angstroms to several ten nanometers size of pore. (author)

  20. Impact of a low-technology simulation-based obstetric and newborn care training scheme on non-emergency delivery practices in Guatemala.

    Science.gov (United States)

    Walton, Anna; Kestler, Edgar; Dettinger, Julia C; Zelek, Sarah; Holme, Francesca; Walker, Dilys

    2016-03-01

    To assess the effect of a low-technology simulation-based training scheme for obstetric and perinatal emergency management (PRONTO; Programa de Rescate Obstétrico y Neonatal: Tratamiento Óptimo y Oportuno) on non-emergency delivery practices at primary level clinics in Guatemala. A paired cross-sectional birth observation study was conducted with a convenience sample of 18 clinics (nine pairs of intervention and control clinics) from June 28 to August 7, 2013. Outcomes included implementation of practices known to decrease maternal and/or neonatal mortality and improve patient care. Overall, 25 and 17 births occurred in intervention and control clinics, respectively. Active management of the third stage of labor was appropriately performed by 20 (83%) of 24 intervention teams versus 7 (50%) of 14 control teams (P=0.015). Intervention teams implemented more practices to decrease neonatal mortality than did control teams (P<0.001). Intervention teams ensured patient privacy in 23 (92%) of 25 births versus 11 (65%) of 17 births for control teams (P=0.014). All 15 applicable intervention teams kept patients informed versus 6 (55%) of 11 control teams (P=0.001). Differences were also noted in teamwork; in particular, skill-based tools were used more often at intervention sites than control sites (P=0.012). Use of PRONTO enhanced non-emergency delivery care by increasing evidence-based practice, patient-centered care, and teamwork. Copyright © 2015 International Federation of Gynecology and Obstetrics. Published by Elsevier Ireland Ltd. All rights reserved.

  1. A Semi-Empirical SNR Model for Soil Moisture Retrieval Using GNSS SNR Data

    Directory of Open Access Journals (Sweden)

    Mutian Han

    2018-02-01

    Full Text Available The Global Navigation Satellite System-Interferometry and Reflectometry (GNSS-IR technique on soil moisture remote sensing was studied. A semi-empirical Signal-to-Noise Ratio (SNR model was proposed as a curve-fitting model for SNR data routinely collected by a GNSS receiver. This model aims at reconstructing the direct and reflected signal from SNR data and at the same time extracting frequency and phase information that is affected by soil moisture as proposed by K. M. Larson et al. This is achieved empirically through approximating the direct and reflected signal by a second-order and fourth-order polynomial, respectively, based on the well-established SNR model. Compared with other models (K. M. Larson et al., T. Yang et al., this model can improve the Quality of Fit (QoF with little prior knowledge needed and can allow soil permittivity to be estimated from the reconstructed signals. In developing this model, we showed how noise affects the receiver SNR estimation and thus the model performance through simulations under the bare soil assumption. Results showed that the reconstructed signals with a grazing angle of 5°–15° were better for soil moisture retrieval. The QoF was improved by around 45%, which resulted in better estimation of the frequency and phase information. However, we found that the improvement on phase estimation could be neglected. Experimental data collected at Lamasquère, France, were also used to validate the proposed model. The results were compared with the simulation and previous works. It was found that the model could ensure good fitting quality even in the case of irregular SNR variation. Additionally, the soil moisture calculated from the reconstructed signals was about 15% closer in relation to the ground truth measurements. A deeper insight into the Larson model and the proposed model was given at this stage, which formed a possible explanation of this fact. Furthermore, frequency and phase information

  2. Structure, ferroelectric ordering, and semiempirical quantum calculations of lanthanide based metal-organic framework: [Nd(C4H5O6)(C4H4O6)][3H2O

    Science.gov (United States)

    Ahmad, Bhat Zahoor; Want, Basharat

    2016-04-01

    We investigate the structure and ferroelectric behavior of a lanthanide based metal-organic framework (MOF), [Nd(C4H5O6)(C4H4O6)][3H2O]. X-ray crystal structure analyses reveal that it crystallizes in the P41212 space group with Nd centres, coordinated by nine oxygen atoms, forming a distorted capped square antiprismatic geometry. The molecules, bridged by tartrate ligands, form a 2D chiral structure. The 2D sheets are further linked into a 3D porous framework via strong hydrogen-bonding scheme (O-H…O ≈ 2.113 Å). Dielectric studies reveal two anomalies at 295 K and 185 K. The former is a paraelectric-ferroelectric transition, and the later is attributed to the freezing down of the motion of the hydroxyl groups. The phase transition is of second order, and the spontaneous polarization in low temperature phase is attributed to the ordering of protons of hydroxyl groups. The dielectric nonlinearity parameters have been calculated using Landau- Devonshire phenomenological theory. In addition, the most recent semiempirical models, Sparkle/PM7, Sparkle/RM1, and Sparkle/AM1, are tested on the present system to assay the accuracy of semiempirical quantum approaches to predict the geometries of solid MOFs. Our results show that Sparkle/PM7 model is the most accurate to predict the unit cell structure and coordination polyhedron geometry. The semiempirical methods are also used to calculate different ground state molecular properties.

  3. Additive operator-difference schemes splitting schemes

    CERN Document Server

    Vabishchevich, Petr N

    2013-01-01

    Applied mathematical modeling isconcerned with solving unsteady problems. This bookshows how toconstruct additive difference schemes to solve approximately unsteady multi-dimensional problems for PDEs. Two classes of schemes are highlighted: methods of splitting with respect to spatial variables (alternating direction methods) and schemes of splitting into physical processes. Also regionally additive schemes (domain decomposition methods)and unconditionally stable additive schemes of multi-component splitting are considered for evolutionary equations of first and second order as well as for sy

  4. Comment on "An improved gray Lattice Boltzmann model for simulating fluid flow in multi-scale porous media": Intrinsic links between LBE Brinkman schemes

    Science.gov (United States)

    Ginzburg, Irina

    2016-02-01

    In this Comment on the recent work (Zhu and Ma, 2013) [11] by Zhu and Ma (ZM) we first show that all three local gray Lattice Boltzmann (GLB) schemes in the form (Zhu and Ma, 2013) [11]: GS (Chen and Zhu, 2008; Gao and Sharma, 1994) [1,4], WBS (Walsh et al., 2009) [12] and ZM, fail to get constant Darcy's velocity in series of porous blocks. This inconsistency is because of their incorrect definition of the macroscopic velocity in the presence of the heterogeneous momentum exchange, while the original WBS model (Walsh et al., 2009) [12] does this properly. We improve the GS and ZM schemes for this and other related deficiencies. Second, we show that the ;discontinuous velocity; they recover on the stratified interfaces with their WBS scheme is inherent, in different degrees, to all LBE Brinkman schemes, including ZM scheme. None of them guarantees the stress and the velocity continuity by their implicit interface conditions, even in the frame of the two-relaxation-times (TRT) collision operator where these two properties are assured in stratified Stokes flow, Ginzburg (2007) [5]. Third, the GLB schemes are presented in work (Zhu and Ma, 2013) [11] as the alternative ones to direct, Brinkman-force based (BF) schemes (Freed, 1998; Nie and Martys, 2007) [3,8]. Yet, we show that the BF-TRT scheme (Ginzburg, 2008) [6] gets the solutions of any of the improved GLB schemes for specific, viscosity-dependent choice of its one or two local relaxation rates. This provides the principal difference between the GLB and BF: while the BF may respect the linearity of the Stokes-Brinkman equation rigorously, the GLB-TRT cannot, unless it reduces to the BF via the inverse transform of the relaxation rates. Furthermore, we show that, in limited parameter space, ;gray; schemes may run one another. From the practical point of view, permeability values obtained with the GLB are viscosity-dependent, unlike with the BF. Finally, the GLB shares with the BF a so-called anisotropy (Ginzburg

  5. Nucleic acid reactivity: challenges for next-generation semiempirical quantum models.

    Science.gov (United States)

    Huang, Ming; Giese, Timothy J; York, Darrin M

    2015-07-05

    Semiempirical quantum models are routinely used to study mechanisms of RNA catalysis and phosphoryl transfer reactions using combined quantum mechanical (QM)/molecular mechanical methods. Herein, we provide a broad assessment of the performance of existing semiempirical quantum models to describe nucleic acid structure and reactivity to quantify their limitations and guide the development of next-generation quantum models with improved accuracy. Neglect of diatomic differential overlap and self-consistent density-functional tight-binding semiempirical models are evaluated against high-level QM benchmark calculations for seven biologically important datasets. The datasets include: proton affinities, polarizabilities, nucleobase dimer interactions, dimethyl phosphate anion, nucleoside sugar and glycosidic torsion conformations, and RNA phosphoryl transfer model reactions. As an additional baseline, comparisons are made with several commonly used density-functional models, including M062X and B3LYP (in some cases with dispersion corrections). The results show that, among the semiempirical models examined, the AM1/d-PhoT model is the most robust at predicting proton affinities. AM1/d-PhoT and DFTB3-3ob/OPhyd reproduce the MP2 potential energy surfaces of 6 associative RNA phosphoryl transfer model reactions reasonably well. Further, a recently developed linear-scaling "modified divide-and-conquer" model exhibits the most accurate results for binding energies of both hydrogen bonded and stacked nucleobase dimers. The semiempirical models considered here are shown to underestimate the isotropic polarizabilities of neutral molecules by approximately 30%. The semiempirical models also fail to adequately describe torsion profiles for the dimethyl phosphate anion, the nucleoside sugar ring puckers, and the rotations about the nucleoside glycosidic bond. The modeling of pentavalent phosphorus, particularly with thio substitutions often used experimentally as mechanistic

  6. Soil Moisture Estimate under Forest using a Semi-empirical Model at P-Band

    Science.gov (United States)

    Truong-Loi, M.; Saatchi, S.; Jaruwatanadilok, S.

    2013-12-01

    In this paper we show the potential of a semi-empirical algorithm to retrieve soil moisture under forests using P-band polarimetric SAR data. In past decades, several remote sensing techniques have been developed to estimate the surface soil moisture. In most studies associated with radar sensing of soil moisture, the proposed algorithms are focused on bare or sparsely vegetated surfaces where the effect of vegetation can be ignored. At long wavelengths such as L-band, empirical or physical models such as the Small Perturbation Model (SPM) provide reasonable estimates of surface soil moisture at depths of 0-5cm. However for densely covered vegetated surfaces such as forests, the problem becomes more challenging because the vegetation canopy is a complex scattering environment. For this reason there have been only few studies focusing on retrieving soil moisture under vegetation canopy in the literature. Moghaddam et al. developed an algorithm to estimate soil moisture under a boreal forest using L- and P-band SAR data. For their studied area, double-bounce between trunks and ground appear to be the most important scattering mechanism. Thereby, they implemented parametric models of radar backscatter for double-bounce using simulations of a numerical forest scattering model. Hajnsek et al. showed the potential of estimating the soil moisture under agricultural vegetation using L-band polarimetric SAR data and using polarimetric-decomposition techniques to remove the vegetation layer. Here we use an approach based on physical formulation of dominant scattering mechanisms and three parameters that integrates the vegetation and soil effects at long wavelengths. The algorithm is a simplification of a 3-D coherent model of forest canopy based on the Distorted Born Approximation (DBA). The simplified model has three equations and three unknowns, preserving the three dominant scattering mechanisms of volume, double-bounce and surface for three polarized backscattering

  7. A semi-empirical model for mesospheric and stratospheric NOy produced by energetic particle precipitation

    Directory of Open Access Journals (Sweden)

    B. Funke

    2016-07-01

    Full Text Available The MIPAS Fourier transform spectrometer on board Envisat has measured global distributions of the six principal reactive nitrogen (NOy compounds (HNO3, NO2, NO, N2O5, ClONO2, and HNO4 during 2002–2012. These observations were used previously to detect regular polar winter descent of reactive nitrogen produced by energetic particle precipitation (EPP down to the lower stratosphere, often called the EPP indirect effect. It has further been shown that the observed fraction of NOy produced by EPP (EPP-NOy has a nearly linear relationship with the geomagnetic Ap index when taking into account the time lag introduced by transport. Here we exploit these results in a semi-empirical model for computation of EPP-modulated NOy densities and wintertime downward fluxes through stratospheric and mesospheric pressure levels. Since the Ap dependence of EPP-NOy is distorted during episodes of strong descent in Arctic winters associated with elevated stratopause events, a specific parameterization has been developed for these episodes. This model accurately reproduces the observations from MIPAS and is also consistent with estimates from other satellite instruments. Since stratospheric EPP-NOy depositions lead to changes in stratospheric ozone with possible implications for climate, the model presented here can be utilized in climate simulations without the need to incorporate many thermospheric and upper mesospheric processes. By employing historical geomagnetic indices, the model also allows for reconstruction of the EPP indirect effect since 1850. We found secular variations of solar cycle-averaged stratospheric EPP-NOy depositions on the order of 1 GM. In particular, we model a reduction of the EPP-NOy deposition rate during the last 3 decades, related to the coincident decline of geomagnetic activity that corresponds to 1.8 % of the NOy production rate by N2O oxidation. As the decline of the geomagnetic activity level is expected to continue in the

  8. Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations.

    Science.gov (United States)

    Wu, Jingheng; Shen, Lin; Yang, Weitao

    2017-10-28

    Ab initio quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulation is a useful tool to calculate thermodynamic properties such as potential of mean force for chemical reactions but intensely time consuming. In this paper, we developed a new method using the internal force correction for low-level semiempirical QM/MM molecular dynamics samplings with a predefined reaction coordinate. As a correction term, the internal force was predicted with a machine learning scheme, which provides a sophisticated force field, and added to the atomic forces on the reaction coordinate related atoms at each integration step. We applied this method to two reactions in aqueous solution and reproduced potentials of mean force at the ab initio QM/MM level. The saving in computational cost is about 2 orders of magnitude. The present work reveals great potentials for machine learning in QM/MM simulations to study complex chemical processes.

  9. Hydrogen bonding in malonaldehyde: a density functional and reparametrized semiempirical approach

    International Nuclear Information System (INIS)

    Kovacevic, Goran; Hrenar, Tomica; Doslic, Nadja

    2003-01-01

    Intramolecular proton transfer in malonaldehyde (MA) has been investigated by density functional theory (DFT). The DFT results were used for the construction of a high quality semiempirical potential energy surface with a reparametrized PM3 Hamiltonian. A two-step reparameterization procedure is proposed in which (i) the PM3-MAIS core-core functions for the O-H and H-H interactions were used and a new functional form for the O-O correction function was proposed and (ii) a set of specific reaction parameters (SRP) has been obtained via genetic algorithm optimization. The quality of the reparametrized semiempirical potential energy surfaces was tested by calculating the tunneling splitting of vibrational levels and the anharmonic vibrational frequencies of the system. The applicability to multi-dimensional dynamics in large molecular systems is discussed

  10. Low-Mode Conformational Search Method with Semiempirical Quantum Mechanical Calculations: Application to Enantioselective Organocatalysis.

    Science.gov (United States)

    Kamachi, Takashi; Yoshizawa, Kazunari

    2016-02-22

    A conformational search program for finding low-energy conformations of large noncovalent complexes has been developed. A quantitatively reliable semiempirical quantum mechanical PM6-DH+ method, which is able to accurately describe noncovalent interactions at a low computational cost, was employed in contrast to conventional conformational search programs in which molecular mechanical methods are usually adopted. Our approach is based on the low-mode method whereby an initial structure is perturbed along one of its low-mode eigenvectors to generate new conformations. This method was applied to determine the most stable conformation of transition state for enantioselective alkylation by the Maruoka and cinchona alkaloid catalysts and Hantzsch ester hydrogenation of imines by chiral phosphoric acid. Besides successfully reproducing the previously reported most stable DFT conformations, the conformational search with the semiempirical quantum mechanical calculations newly discovered a more stable conformation at a low computational cost.

  11. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties.

    Science.gov (United States)

    Dral, Pavlo O; Wu, Xin; Spörkel, Lasse; Koslowski, Axel; Thiel, Walter

    2016-03-08

    The semiempirical orthogonalization-corrected OMx methods (OM1, OM2, and OM3) go beyond the standard MNDO model by including additional interactions in the electronic structure calculation. When augmented with empirical dispersion corrections, the resulting OMx-Dn approaches offer a fast and robust treatment of noncovalent interactions. Here we evaluate the performance of the OMx and OMx-Dn methods for a variety of ground-state properties using a large and diverse collection of benchmark sets from the literature, with a total of 13035 original and derived reference data. Extensive comparisons are made with the results from established semiempirical methods (MNDO, AM1, PM3, PM6, and PM7) that also use the NDDO (neglect of diatomic differential overlap) integral approximation. Statistical evaluations show that the OMx and OMx-Dn methods outperform the other methods for most of the benchmark sets.

  12. Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU-GPU Computing Platform.

    Science.gov (United States)

    Wu, Xin; Koslowski, Axel; Thiel, Walter

    2012-07-10

    In this work, we demonstrate that semiempirical quantum chemical calculations can be accelerated significantly by leveraging the graphics processing unit (GPU) as a coprocessor on a hybrid multicore CPU-GPU computing platform. Semiempirical calculations using the MNDO, AM1, PM3, OM1, OM2, and OM3 model Hamiltonians were systematically profiled for three types of test systems (fullerenes, water clusters, and solvated crambin) to identify the most time-consuming sections of the code. The corresponding routines were ported to the GPU and optimized employing both existing library functions and a GPU kernel that carries out a sequence of noniterative Jacobi transformations during pseudodiagonalization. The overall computation times for single-point energy calculations and geometry optimizations of large molecules were reduced by one order of magnitude for all methods, as compared to runs on a single CPU core.

  13. Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians.

    Science.gov (United States)

    Ghosh, Soumen; Andersen, Amity; Gagliardi, Laura; Cramer, Christopher J; Govind, Niranjan

    2017-09-12

    We present an implementation of a time-dependent semiempirical method (INDO/S) in NWChem using real-time (RT) propagation to address, in principle, the entire spectrum of valence electronic excitations. Adopting this model, we study the UV/vis spectra of medium-sized systems such as P3B2 and f-coronene, and in addition much larger systems such as ubiquitin in the gas phase and the betanin chromophore in the presence of two explicit solvents (water and methanol). RT-INDO/S provides qualitatively and often quantitatively accurate results when compared with RT- TDDFT or experimental spectra. Even though we only consider the INDO/S Hamiltonian in this work, our implementation provides a framework for performing electron dynamics in large systems using semiempirical Hartree-Fock Hamiltonians in general.

  14. Semiempirical study of the interacting potentials for H+ + CO and H+ + NO+

    International Nuclear Information System (INIS)

    Canuto, S.

    1983-01-01

    Semiempirical INDO molecular orbital calculations of the minimum energy path for the formation of HCO + , HOC + , HNO ++ and HON ++ from the proton reactions H + + CO and H + + NO + are presented. Energy barriers, geometry relaxations and stabilization energies are given. Comparisons with ab initio SCF (Self-Consistent Field) and CI (Configuration Interaction) calculations are performed in order to assess the reliability of the calculations. (Author) [pt

  15. Semi-empirical atom-atom interaction models and X-ray crystallography

    International Nuclear Information System (INIS)

    Braam, A.W.M.

    1981-01-01

    Several aspects of semi-empirical energy calculations in crystallography are considered. Solid modifications of ethane have been studied using energy calculations and a fast summation technique has been evaluated. The structure of tetramethylpyrazine has been determined at room temperature and at 100K and accurate structure factors have been derived from measured Bragg intensities. Finally electrostatic properties have been deduced from X-ray structure factors. (C.F.)

  16. Semi-empirical evaluation studies on PCMI for the Fugen fuel rod

    International Nuclear Information System (INIS)

    Domoto, Kazushige; Kaneko, Mitsunobu; Takeuchi, Kiyoshi.

    1980-03-01

    Fugen, 165 MWe prototype of a heavy water moderated boiling water cooled reactor, has been well operated since March 1979. In order to establish PCIOMR for Fugen fuels semi-empirical evaluation code to analyze PCMI during power transient of the fuel rod has been developed. In this paper, followings are described 1) general scope of the development work 2) description of the modelling 3) some results of analysis on out pile and in pile tests. (author)

  17. On the use of semiempirical models of (solid + supercritical fluid) systems to determine solid sublimation properties

    International Nuclear Information System (INIS)

    Tabernero, Antonio; Martin del Valle, Eva M.; Galan, Miguel A.

    2011-01-01

    Research highlights: → We propose a method to determine sublimation properties of solids. → Low deviations were produced calculating sublimation enthalpies and pressures. → It is a required step to determine the vaporization enthalpy of the solid. → It is possible to determine solid properties using semiempirical models solid-SCF. - Abstract: Experimental solubility data of solid-supercritical fluids have significantly increased in the last few years, and semiempirical models are emerging as one of the best choices to fit this type of data. This work establishes a methodology to calculate sublimation pressures using this type of equations. It requires the use of Bartle's equation to model equilibria data solid-supercritical fluids with the aim of determining the vaporization enthalpy of the compound. Using this method, low deviations were obtained by calculating sublimation pressures and sublimation enthalpies. The values of the sublimation pressures were subsequently used to successfully model different multiphasic equilibria, as solid-supercritical fluids and solid-solvent-supercritical fluids with the Peng-Robinson equation of state (without considering the sublimation pressure as an adjustable parameter). On the other hand, the sublimation pressures were also used to calculate solid sublimation properties and acetaminophen solvation properties in some solvents. Also, solubility data solid-supercritical fluids from 62 pharmaceuticals were fitted with different semiempirical equations (Chrastil, Kumar-Johnston and Bartle models) in order to present the values of solvation enthalpies in sc-CO 2 and vaporization enthalpies for these compounds. All of these results highlight that semiempirical models can be used for any other purpose as well as modeling (solid + supercritical fluids) equilibria.

  18. The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design

    Czech Academy of Sciences Publication Activity Database

    Lepšík, Martin; Řezáč, Jan; Kolář, Michal; Pecina, Adam; Hobza, Pavel; Fanfrlík, Jindřich

    2013-01-01

    Roč. 78, č. 9 (2013), s. 921-931 ISSN 2192-6506 R&D Projects: GA ČR GBP208/12/G016 Grant - others:Operational Program Research and Development for Innovations(XE) CZ 1.05/2.1.00/03/0058 Institutional support: RVO:61388963 Keywords : computational chemistry * drug design * noncovalent interactions * quantum chemistry * semiempirical calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.242, year: 2013

  19. Quantum chemical approaches: semiempirical molecular orbital and hybrid quantum mechanical/molecular mechanical techniques.

    Science.gov (United States)

    Bryce, Richard A; Hillier, Ian H

    2014-01-01

    The use of computational quantum chemical methods to aid drug discovery is surveyed. An overview of the various computational models spanning ab initio, density function theory, semiempirical molecular orbital (MO), and hybrid quantum mechanical (QM)/molecular mechanical (MM) methods is given and their strengths and weaknesses are highlighted, focussing on the challenge of obtaining the accuracy essential for them to make a meaningful contribution to drug discovery. Particular attention is given to hybrid QM/MM and semiempirical MO methods which have the potential to yield the necessary accurate predictions of macromolecular structure and reactivity. These methods are shown to have advanced the study of many aspects of substrate-ligand interactions relevant to drug discovery. Thus, the successful parametrization of semiempirical MO methods and QM/MM methods can be used to model noncovalent substrate-protein interactions, and to lead to improved scoring functions. QM/MM methods can be used in crystal structure refinement and are particularly valuable for modelling covalent protein-ligand interactions and can thus aid the design of transition state analogues. An extensive collection of examples from the areas of metalloenzyme structure, enzyme inhibition, and ligand binding affinities and scoring functions are used to illustrate the power of these techniques.

  20. Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict Accuracy.

    KAUST Repository

    Minenkov, Yury

    2018-05-22

    A series of semiempirical PM6* and PM7 methods has been tested in reproducing of relative conformational energies of 27 realistic-size complexes of 16 different transition metals (TMs). An analysis of relative energies derived from single-point energy evaluations on density functional theory (DFT) optimized conformers revealed pronounced deviations between semiempirical and DFT methods indicating fundamental difference in potential energy surfaces (PES). To identify the origin of the deviation, we compared fully optimized PM7 and respective DFT conformers. For many complexes, differences in PM7 and DFT conformational energies have been confirmed often manifesting themselves in false coordination of some atoms (H, O) to TMs and chemical transformations/distortion of coordination center geometry in PM7 structures. Despite geometry optimization with fixed coordination center geometry leads to some improvements in conformational energies, the resulting accuracy is still too low to recommend explored semiempirical methods for out-of-the-box conformational search/sampling: careful testing is always needed.

  1. A comparative study of semi-empirical interionic potentials for alkali halides - II

    International Nuclear Information System (INIS)

    Khwaja, F.A.; Naqvi, S.H.

    1985-08-01

    A comprehensive study of some semi-empirical interionic potentials is carried out through the calculation of the cohesive energy, relative stability and pressure induced solid-solid phase transformations in alkali halides. The theoretical values of these properties of the alkali halides are obtained using a new set of van der Waals coefficients and zero-point energy in the expression for interionic potential. From the comparison of the present calculations with some previous sophisticated ab-initio quantum-mechanical calculations and other semi-empirical approaches, it is concluded that the present calculations in the simplest central pairwise interaction description with the new values of the van der Waals coefficients and zero-point energy are in better agreement with the experimental data than the previous calculations. It is also concluded that in some cases the better choice of the interionic potential alone in the simplest semi-empirical picture of interaction gives an agreement of the theoretical predictions with the experimental data much superior to the ab-initio quantum mechanical approaches. (author)

  2. Semi-empiric model of an air cooled cabinet air conditioner for the dynamic analysis of the building and acclimation systems integrated behaviour; Modelo semi-empirico de condicionador de gabinete resfriado a ar para analise dinamica do comportamento integrado de edificacoes e sistemas de climatizacao

    Energy Technology Data Exchange (ETDEWEB)

    Correa, Jorge E. [Para Univ., Belem (Brazil). Dept. de Engenharia Mecanica]. E-mail: jecorrea@amazon.com.br; Melo, Claudio. E-mail: melo@nrva.ufsc.br; Negrao, Cezar O. R. E-mail: negrao@energia.damec.cefetpr.br

    2000-07-01

    This work presents a semi-empirical model for a air cooled case air conditioner. This model is to be inserted in the EPS-r program (Environmental System Performance - research version) allowing the dynamic analysis of the integrated behaviour of buildings and acclimation systems using this equipment. Results obtained from simulations under the operation conditions existing in Brazil are analysed.

  3. On the application of the classic Kessler and Berry schemes in Large Eddy Simulation models with a particular emphasis on cloud autoconversion, the onset time of precipitation and droplet evaporation

    Directory of Open Access Journals (Sweden)

    S. Ghosh

    Full Text Available Many Large Eddy Simulation (LES models use the classic Kessler parameterisation either as it is or in a modified form to model the process of cloud water autoconversion into precipitation. The Kessler scheme, being linear, is particularly useful and is computationally straightforward to implement. However, a major limitation with this scheme lies in its inability to predict different autoconversion rates for maritime and continental clouds. In contrast, the Berry formulation overcomes this difficulty, although it is cubic. Due to their different forms, it is difficult to match the two solutions to each other. In this paper we single out the processes of cloud conversion and accretion operating in a deep model cloud and neglect the advection terms for simplicity. This facilitates exact analytical integration and we are able to derive new expressions for the time of onset of precipitation using both the Kessler and Berry formulations. We then discuss the conditions when the two schemes are equivalent. Finally, we also critically examine the process of droplet evaporation within the framework of the classic Kessler scheme. We improve the existing parameterisation with an accurate estimation of the diffusional mass transport of water vapour. We then demonstrate the overall robustness of our calculations by comparing our results with the experimental observations of Beard and Pruppacher, and find excellent agreement.

    Key words. Atmospheric composition and structure · Cloud physics and chemistry · Pollution · Meteorology and atmospheric dynamics · Precipitation

  4. On the application of the classic Kessler and Berry schemes in Large Eddy Simulation models with a particular emphasis on cloud autoconversion, the onset time of precipitation and droplet evaporation

    Directory of Open Access Journals (Sweden)

    S. Ghosh

    1998-05-01

    Full Text Available Many Large Eddy Simulation (LES models use the classic Kessler parameterisation either as it is or in a modified form to model the process of cloud water autoconversion into precipitation. The Kessler scheme, being linear, is particularly useful and is computationally straightforward to implement. However, a major limitation with this scheme lies in its inability to predict different autoconversion rates for maritime and continental clouds. In contrast, the Berry formulation overcomes this difficulty, although it is cubic. Due to their different forms, it is difficult to match the two solutions to each other. In this paper we single out the processes of cloud conversion and accretion operating in a deep model cloud and neglect the advection terms for simplicity. This facilitates exact analytical integration and we are able to derive new expressions for the time of onset of precipitation using both the Kessler and Berry formulations. We then discuss the conditions when the two schemes are equivalent. Finally, we also critically examine the process of droplet evaporation within the framework of the classic Kessler scheme. We improve the existing parameterisation with an accurate estimation of the diffusional mass transport of water vapour. We then demonstrate the overall robustness of our calculations by comparing our results with the experimental observations of Beard and Pruppacher, and find excellent agreement.Key words. Atmospheric composition and structure · Cloud physics and chemistry · Pollution · Meteorology and atmospheric dynamics · Precipitation

  5. Comparison of a semi-empirical method with some model codes for gamma-ray spectrum calculation

    Energy Technology Data Exchange (ETDEWEB)

    Sheng, Fan; Zhixiang, Zhao [Chinese Nuclear Data Center, Beijing, BJ (China)

    1996-06-01

    Gamma-ray spectra calculated by a semi-empirical method are compared with those calculated by the model codes such as GNASH, TNG, UNF and NDCP-1. The results of the calculations are discussed. (2 tabs., 3 figs.).

  6. Global evaluation of a semiempirical model for yield anomalies and application to within-season yield forecasting.

    Science.gov (United States)

    Schauberger, Bernhard; Gornott, Christoph; Wechsung, Frank

    2017-11-01

    Quantifying the influence of weather on yield variability is decisive for agricultural management under current and future climate anomalies. We extended an existing semiempirical modeling scheme that allows for such quantification. Yield anomalies, measured as interannual differences, were modeled for maize, soybeans, and wheat in the United States and 32 other main producer countries. We used two yield data sets, one derived from reported yields and the other from a global yield data set deduced from remote sensing. We assessed the capacity of the model to forecast yields within the growing season. In the United States, our model can explain at least two-thirds (63%-81%) of observed yield anomalies. Its out-of-sample performance (34%-55%) suggests a robust yield projection capacity when applied to unknown weather. Out-of-sample performance is lower when using remote sensing-derived yield data. The share of weather-driven yield fluctuation varies spatially, and estimated coefficients agree with expectations. Globally, the explained variance in yield anomalies based on the remote sensing data set is similar to the United States (71%-84%). But the out-of-sample performance is lower (15%-42%). The performance discrepancy is likely due to shortcomings of the remote sensing yield data as it diminishes when using reported yield anomalies instead. Our model allows for robust forecasting of yields up to 2 months before harvest for several main producer countries. An additional experiment suggests moderate yield losses under mean warming, assuming no major changes in temperature extremes. We conclude that our model can detect weather influences on yield anomalies and project yields with unknown weather. It requires only monthly input data and has a low computational demand. Its within-season yield forecasting capacity provides a basis for practical applications like local adaptation planning. Our study underlines high-quality yield monitoring and statistics as critical

  7. Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects.

    Science.gov (United States)

    Rocklin, Gabriel J; Mobley, David L; Dill, Ken A; Hünenberger, Philippe H

    2013-11-14

    The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol(-1)) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB

  8. Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

    Energy Technology Data Exchange (ETDEWEB)

    Rocklin, Gabriel J. [Department of Pharmaceutical Chemistry, University of California San Francisco, 1700 4th St., San Francisco, California 94143-2550, USA and Biophysics Graduate Program, University of California San Francisco, 1700 4th St., San Francisco, California 94143-2550 (United States); Mobley, David L. [Departments of Pharmaceutical Sciences and Chemistry, University of California Irvine, 147 Bison Modular, Building 515, Irvine, California 92697-0001, USA and Department of Chemistry, University of New Orleans, 2000 Lakeshore Drive, New Orleans, Louisiana 70148 (United States); Dill, Ken A. [Laufer Center for Physical and Quantitative Biology, 5252 Stony Brook University, Stony Brook, New York 11794-0001 (United States); Hünenberger, Philippe H., E-mail: phil@igc.phys.chem.ethz.ch [Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zürich (Switzerland)

    2013-11-14

    The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges −5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol{sup −1}) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non

  9. Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

    Science.gov (United States)

    Rocklin, Gabriel J.; Mobley, David L.; Dill, Ken A.; Hünenberger, Philippe H.

    2013-11-01

    The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol-1) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB

  10. Modeling of the phase equilibria of polystyrene in methylcyclohexane with semi-empirical quantum mechanical methods I.

    Science.gov (United States)

    Wilczura-Wachnik, Hanna; Jónsdóttir, Svava Osk

    2003-04-01

    A method for calculating interaction parameters traditionally used in phase-equilibrium computations in low-molecular systems has been extended for the prediction of solvent activities of aromatic polymer solutions (polystyrene+methylcyclohexane). Using ethylbenzene as a model compound for the repeating unit of the polymer, the intermolecular interaction energies between the solvent molecule and the polymer were simulated. The semiempirical quantum chemical method AM1, and a method for sampling relevant internal orientations for a pair of molecules developed previously were used. Interaction energies are determined for three molecular pairs, the solvent and the model molecule, two solvent molecules and two model molecules, and used to calculated UNIQUAC interaction parameters, a(ij) and a(ji). Using these parameters, the solvent activities of the polystyrene 90,000 amu+methylcyclohexane system, and the total vapor pressures of the methylcyclohexane+ethylbenzene system were calculated. The latter system was compared to experimental data, giving qualitative agreement. Figure Solvent activities for the methylcylcohexane(1)+polystyrene(2) system at 316 K. Parameters aij (blue line) obtained with the AM1 method; parameters aij (pink line) from VLE data for the ethylbenzene+methylcyclohexane system. The abscissa is the polymer weight fraction defined as y2(x1)=(1mx1)M2/[x1M1+(1mx1)M2], where x1 is the solvent mole fraction and Mi are the molecular weights of the components.

  11. Is HAM/3 (hydrogenic atoms in molecules, version 3 a semiempirical version of dft (density functional theory for ionization processes?

    Directory of Open Access Journals (Sweden)

    Takahata Yuji

    2004-01-01

    Full Text Available We calculated valence-electron vertical ionization potentials (VIPs of nine small molecules, plus uracil and C2F4, by several different methods: semiempirical HAM/3 and AM1 methods, different nonempirical DFT models such as uDI(B88-P86/cc-pVTZ and -epsilon(SAOP/TZP, and ab initio Hartree-Fock (HF /cc-pVTZ. HAM/3 reproduced numerical values more closely to those calculated by the nonempirical DFTs than to those obtained by HF method. Core-electron binding energies (CEBEs of aniline, nitrobenzene and p-nitro aniline, were also calculated by HAM/3 and nonempirical DFT using DE method. A nonempirical DFT model, designated as deltaE KS (PW86-PW91/TZP model, resulted accurate CEBEs (average absolute deviation of 0.14 eV with high efficiency. Although absolute magnitude of HAM/3 CEBEs has error as much as 3 eV, the error in the chemical shifts deltaCEBE is much smaller at 0.55 eV. While the CEBE results do not lead to any definite answer to the question in the title, the trends in valence-electron VIPs indicate that HAM/3 does not approximate DFT with accurate exchange-correlation potentials, but seems to simulate approximate functionals such as B88-P86.

  12. Basis material decomposition in spectral CT using a semi-empirical, polychromatic adaption of the Beer-Lambert model

    Science.gov (United States)

    Ehn, S.; Sellerer, T.; Mechlem, K.; Fehringer, A.; Epple, M.; Herzen, J.; Pfeiffer, F.; Noël, P. B.

    2017-01-01

    Following the development of energy-sensitive photon-counting detectors using high-Z sensor materials, application of spectral x-ray imaging methods to clinical practice comes into reach. However, these detectors require extensive calibration efforts in order to perform spectral imaging tasks like basis material decomposition. In this paper, we report a novel approach to basis material decomposition that utilizes a semi-empirical estimator for the number of photons registered in distinct energy bins in the presence of beam-hardening effects which can be termed as a polychromatic Beer-Lambert model. A maximum-likelihood estimator is applied to the model in order to obtain estimates of the underlying sample composition. Using a Monte-Carlo simulation of a typical clinical CT acquisition, the performance of the proposed estimator was evaluated. The estimator is shown to be unbiased and efficient according to the Cramér-Rao lower bound. In particular, the estimator is capable of operating with a minimum number of calibration measurements. Good results were obtained after calibration using less than 10 samples of known composition in a two-material attenuation basis. This opens up the possibility for fast re-calibration in the clinical routine which is considered an advantage of the proposed method over other implementations reported in the literature.

  13. Long-term numerical simulation of the interaction between a neutron field and a neutral meson field by a symplectic-preserving scheme

    International Nuclear Information System (INIS)

    Kong Linghua; Hong Jialin; Liu Ruxun

    2008-01-01

    In this paper, we propose a family of symplectic structure-preserving numerical methods for the coupled Klein-Gordon-Schroedinger (KGS) system. The Hamiltonian formulation is constructed for the KGS. We discretize the Hamiltonian system in space first with a family of canonical difference methods which convert an infinite-dimensional Hamiltonian system into a finite-dimensional one. Next, we discretize the finite-dimensional system in time by a midpoint rule which preserves the symplectic structure of the original system. The conservation laws of the schemes are analyzed in succession, including the charge conservation law and the residual of energy conservation law, etc. We analyze the truncation errors and global errors of the numerical solutions for the schemes to end the theoretical analysis. Extensive numerical tests show the accordance between the theoretical and numerical results

  14. Parameterization of sheared entrainment in a well-developed CBL. Part I: Evaluation of the scheme through large-eddy simulations

    Science.gov (United States)

    Liu, Peng; Sun, Jianning; Shen, Lidu

    2016-10-01

    The entrainment flux ratio A e and the inversion layer (IL) thickness are two key parameters in a mixed layer model. A e is defined as the ratio of the entrainment heat flux at the mixed layer top to the surface heat flux. The IL is the layer between the mixed layer and the free atmosphere. In this study, a parameterization of A e is derived from the TKE budget in the firstorder model for a well-developed CBL under the condition of linearly sheared geostrophic velocity with a zero value at the surface. It is also appropriate for a CBL under the condition of geostrophic velocity remaining constant with height. LESs are conducted under the above two conditions to determine the coefficients in the parameterization scheme. Results suggest that about 43% of the shear-produced TKE in the IL is available for entrainment, while the shear-produced TKE in the mixed layer and surface layer have little effect on entrainment. Based on this scheme, a new scale of convective turbulence velocity is proposed and applied to parameterize the IL thickness. The LES outputs for the CBLs under the condition of linearly sheared geostrophic velocity with a non-zero surface value are used to verify the performance of the parameterization scheme. It is found that the parameterized A e and IL thickness agree well with the LES outputs.

  15. Semi-empirical neutron tool calibration (one and two-group approximation)

    International Nuclear Information System (INIS)

    Czubek, J.A.

    1988-01-01

    The physical principles of the new method of calibration of neutron tools for the rock porosity determination are given. A short description of the physics of neutron transport in the matter is presented together with some remarks on the elementary interactions of neutrons with nuclei (cross sections, group cross sections etc.). The definitions of the main integral parameters characterizing the neutron transport in the rock media are given. The three main approaches to the calibration problem: empirical, theoretical and semi-empirical are presented with some more detailed description of the latter one. The new semi-empirical approach is described. The method is based on the definition of the apparent slowing down or migration length for neutrons sensed by the neutron tool situated in the real borehole-rock conditions. To calculate this apparent slowing down or migration lengths the ratio of the proper space moments of the neutron distribution along the borehole axis is used. Theoretical results are given for one- and two-group diffusion approximations in the rock-borehole geometrical conditions when the tool is in the sidewall position. The physical and chemical parameters are given for the calibration blocks of the Logging Company in Zielona Gora. Using these data the neutron parameters of the calibration blocks have been calculated. An example, how to determine the calibration curve for the dual detector tool applying this new method and using the neutron parameters mentioned above together with the measurements performed in the calibration blocks, is given. The most important advantage of the new semi-empirical method of calibration is the possibility of setting on the unique calibration curve all experimental calibration data obtained for a given neutron tool for different porosities, lithologies and borehole diameters. 52 refs., 21 figs., 21 tabs. (author)

  16. Semi-empirical model for prediction of unsteady forces on an airfoil with application to flutter

    Science.gov (United States)

    Mahajan, A. J.; Kaza, K. R. V.; Dowell, E. H.

    1993-01-01

    A semi-empirical model is described for predicting unsteady aerodynamic forces on arbitrary airfoils under mildly stalled and unstalled conditions. Aerodynamic forces are modeled using second order ordinary differential equations for lift and moment with airfoil motion as the input. This model is simultaneously integrated with structural dynamics equations to determine flutter characteristics for a two degrees-of-freedom system. Results for a number of cases are presented to demonstrate the suitability of this model to predict flutter. Comparison is made to the flutter characteristics determined by a Navier-Stokes solver and also the classical incompressible potential flow theory.

  17. Analytical solution for shielding in teletherapy rooms with Co60 according to semiempirical equation of attenuation

    International Nuclear Information System (INIS)

    Saez, D.G.; Borroto, M.

    1996-01-01

    The paper presents the parameters for a semiempirical equation of an exponential-polynomial type for the description of the transmission data of the different qualities of the Co-60 radiation in finite means of concrete (2350 kg m -3 ) and lead. This equation and the expression obtained for the relationship of scatter-to-incident exposure, help in the development of a computerized analytical solution of the Simpkin's method for shielding calculations in Co-60 teletherapy rooms. The results were compared with the values offered in the NCRP-49 for the same conditions, obtaining an acceptable correlation. (authors). 8 refs., 2 tabs

  18. Application of semiempirical expressions to the alpha and beta radiometry of environmental depositions samples

    International Nuclear Information System (INIS)

    Perez Tamayo, L.

    1996-01-01

    Were applied two semiempirical equations exponential beta absorption and Bragg-Kleeman approximation complementary to experimental corrections for beta backscattering and auto absorption of beta and alpha radiations in measurements of environmental depositions samples In the first case was verified the validity of mentioned corrections with an application boundary to mass greater than 300 Pb-210 (0.015 mg/cm 2 ) In the second case, the Bragg-Kleeman approximation combined with the experimental beta corrections, bring a judgment to determine the fundamental alpha and beta emisors samples which results the Pb-210 group

  19. Validation of PM6 & PM7 semiempirical methods on polarizability calculations

    Science.gov (United States)

    Praveen, P. A.; Babu, R. Ramesh; Ramamurthi, K.

    2015-06-01

    Modern semiempirical methods such as PM6 and PM7 are often used to explore the electronic structure dependent properties of molecules. In this work we report the evaluation of PM6 and PM7 methods towards linear and nonlinear optical polarizability calculations for different molecules and solid nanoclusters. The results are compared with reported experimental results as well as theoretical results from other high level theories for the same systems. It is found that both methods produce accurate results for small molecules and the accuracy increases with the increase in asymmetry of the medium sized organic molecules and accuracy reduces for solid nanoclusters.

  20. Permeability-driven selection in a semi-empirical protocell model

    DEFF Research Database (Denmark)

    Piedrafita, Gabriel; Monnard, Pierre-Alain; Mavelli, Fabio

    2017-01-01

    to prebiotic systems evolution more intricate, but were surely essential for sustaining far-from-equilibrium chemical dynamics, given their functional relevance in all modern cells. Here we explore a protocellular scenario in which some of those additional constraints/mechanisms are addressed, demonstrating...... their 'system-level' implications. In particular, an experimental study on the permeability of prebiotic vesicle membranes composed of binary lipid mixtures allows us to construct a semi-empirical model where protocells are able to reproduce and undergo an evolutionary process based on their coupling...

  1. A semiempirical method of applying the dechanneling correction in the extraction of disorder distribution

    International Nuclear Information System (INIS)

    Walker, R.S.; Thompson, D.A.; Poehlman, S.W.

    1977-01-01

    The application of single, plural or multiple scattering theories to the determination of defect dechanneling in channeling-backscattering disorder measurements is re-examined. A semiempirical modification to the method is described that results in making the extracted disorder and disorder distribution relatively insensitive to the scattering model employed. The various models and modifications have been applied to the 1 to 2 MeV He + channeling-backscatter data obtained from 20 to 80 keV H + to Ne + bombarded Si, GaP and GaAs at 50 K and 300 K. (author)

  2. Semi-empirical modelization of charge funneling in a NP diode

    International Nuclear Information System (INIS)

    Musseau, O.

    1991-01-01

    Heavy ion interaction with a semiconductor generates a high density of electrons and holes pairs along the trajectory and in a space charge zone the collected charge is considerably increased. The chronology of this charge funneling is described in a semi-empirical model. From initial conditions characterizing the incident ion and the studied structure, it is possible to evaluate directly the transient current, the collected charge and the length of funneling with a good agreement. The model can be extrapolated to more complex structures

  3. Semiempirical formulas for single-particle energies of neutrons and protons

    International Nuclear Information System (INIS)

    Lodhi, M.A.K.; Waak, B.T.

    1978-01-01

    The stepwise multiple linear regression technique has been used to analyze the single-particle energies of neutrons and protons in nuclei along the line of beta stability. Their regular and systematic trends lead to semiempirical model-independent formulas for single-particle energies of neutrons and protons in the bound nuclei as functions of nuclear parameters A and Z for given states specified by nl/sub j/. These formulas are almost as convenient as the harmonic oscillator energy formulas to use. The single-particle energies computed from these formulas have been compared with the experimental data and are found in reasonable agreement

  4. Validation of PM6 & PM7 semiempirical methods on polarizability calculations

    Energy Technology Data Exchange (ETDEWEB)

    Praveen, P. A.; Babu, R. Ramesh, E-mail: rampap2k@yahoo.co.in [Crystal Growth and Thin film Laboratory, Department of Physics, Bharathidasan University, Tiruchirappalli-620024, Tamilnadu (India); Ramamurthi, K. [Department of Physics and Nanotechnology, Faculty of Engineering and Technology, SRM University, Kattankulathur – 603 203, Tamil Nadu (India)

    2015-06-24

    Modern semiempirical methods such as PM6 and PM7 are often used to explore the electronic structure dependent properties of molecules. In this work we report the evaluation of PM6 and PM7 methods towards linear and nonlinear optical polarizability calculations for different molecules and solid nanoclusters. The results are compared with reported experimental results as well as theoretical results from other high level theories for the same systems. It is found that both methods produce accurate results for small molecules and the accuracy increases with the increase in asymmetry of the medium sized organic molecules and accuracy reduces for solid nanoclusters.

  5. Validation of PM6 & PM7 semiempirical methods on polarizability calculations

    International Nuclear Information System (INIS)

    Praveen, P. A.; Babu, R. Ramesh; Ramamurthi, K.

    2015-01-01

    Modern semiempirical methods such as PM6 and PM7 are often used to explore the electronic structure dependent properties of molecules. In this work we report the evaluation of PM6 and PM7 methods towards linear and nonlinear optical polarizability calculations for different molecules and solid nanoclusters. The results are compared with reported experimental results as well as theoretical results from other high level theories for the same systems. It is found that both methods produce accurate results for small molecules and the accuracy increases with the increase in asymmetry of the medium sized organic molecules and accuracy reduces for solid nanoclusters

  6. Simple Numerical Schemes for the Korteweg-deVries Equation

    International Nuclear Information System (INIS)

    McKinstrie, C. J.; Kozlov, M.V.

    2000-01-01

    Two numerical schemes, which simulate the propagation of dispersive non-linear waves, are described. The first is a split-step Fourier scheme for the Korteweg-de Vries (KdV) equation. The second is a finite-difference scheme for the modified KdV equation. The stability and accuracy of both schemes are discussed. These simple schemes can be used to study a wide variety of physical processes that involve dispersive nonlinear waves

  7. Simple Numerical Schemes for the Korteweg-deVries Equation

    Energy Technology Data Exchange (ETDEWEB)

    C. J. McKinstrie; M. V. Kozlov

    2000-12-01

    Two numerical schemes, which simulate the propagation of dispersive non-linear waves, are described. The first is a split-step Fourier scheme for the Korteweg-de Vries (KdV) equation. The second is a finite-difference scheme for the modified KdV equation. The stability and accuracy of both schemes are discussed. These simple schemes can be used to study a wide variety of physical processes that involve dispersive nonlinear waves.

  8. Numerical schemes for explosion hazards

    International Nuclear Information System (INIS)

    Therme, Nicolas

    2015-01-01

    In nuclear facilities, internal or external explosions can cause confinement breaches and radioactive materials release in the environment. Hence, modeling such phenomena is crucial for safety matters. Blast waves resulting from explosions are modeled by the system of Euler equations for compressible flows, whereas Navier-Stokes equations with reactive source terms and level set techniques are used to simulate the propagation of flame front during the deflagration phase. The purpose of this thesis is to contribute to the creation of efficient numerical schemes to solve these complex models. The work presented here focuses on two major aspects: first, the development of consistent schemes for the Euler equations, then the buildup of reliable schemes for the front propagation. In both cases, explicit in time schemes are used, but we also introduce a pressure correction scheme for the Euler equations. Staggered discretization is used in space. It is based on the internal energy formulation of the Euler system, which insures its positivity and avoids tedious discretization of the total energy over staggered grids. A discrete kinetic energy balance is derived from the scheme and a source term is added in the discrete internal energy balance equation to preserve the exact total energy balance at the limit. High order methods of MUSCL type are used in the discrete convective operators, based solely on material velocity. They lead to positivity of density and internal energy under CFL conditions. This ensures that the total energy cannot grow and we can furthermore derive a discrete entropy inequality. Under stability assumptions of the discrete L8 and BV norms of the scheme's solutions one can prove that a sequence of converging discrete solutions necessarily converges towards the weak solution of the Euler system. Besides it satisfies a weak entropy inequality at the limit. Concerning the front propagation, we transform the flame front evolution equation (the so called

  9. Numerical simulations of natural or mixed convection in vertical channels: comparisons of level-set numerical schemes for the modeling of immiscible incompressible fluid flows

    International Nuclear Information System (INIS)

    Li, R.

    2012-01-01

    The aim of this research dissertation is at studying natural and mixed convections of fluid flows, and to develop and validate numerical schemes for interface tracking in order to treat incompressible and immiscible fluid flows, later. In a first step, an original numerical method, based on Finite Volume discretizations, is developed for modeling low Mach number flows with large temperature gaps. Three physical applications on air flowing through vertical heated parallel plates were investigated. We showed that the optimum spacing corresponding to the peak heat flux transferred from an array of isothermal parallel plates cooled by mixed convection is smaller than those for natural or forced convections when the pressure drop at the outlet keeps constant. We also proved that mixed convection flows resulting from an imposed flow rate may exhibit unexpected physical solutions; alternative model based on prescribed total pressure at inlet and fixed pressure at outlet sections gives more realistic results. For channels heated by heat flux on one wall only, surface radiation tends to suppress the onset of re-circulations at the outlet and to unify the walls temperature. In a second step, the mathematical model coupling the incompressible Navier-Stokes equations and the Level-Set method for interface tracking is derived. Improvements in fluid volume conservation by using high order discretization (ENO-WENO) schemes for the transport equation and variants of the signed distance equation are discussed. (author)

  10. An Optimization Scheme for ProdMod

    International Nuclear Information System (INIS)

    Gregory, M.V.

    1999-01-01

    A general purpose dynamic optimization scheme has been devised in conjunction with the ProdMod simulator. The optimization scheme is suitable for the Savannah River Site (SRS) High Level Waste (HLW) complex operations, and able to handle different types of optimizations such as linear, nonlinear, etc. The optimization is performed in the stand-alone FORTRAN based optimization deliver, while the optimizer is interfaced with the ProdMod simulator for flow of information between the two

  11. Data mining of Ti-Al semi-empirical parameters for developing reduced order models

    Energy Technology Data Exchange (ETDEWEB)

    Broderick, Scott R [Department of Materials Science and Engineering and Institute for Combinatorial Discovery, Iowa State University, Ames, IA 50011 (United States); Aourag, Hafid [Department of Physics, University Abou Bakr Belkaid, Tlemcen 13000 (Algeria); Rajan, Krishna [Department of Materials Science and Engineering and Institute for Combinatorial Discovery, Iowa State University, Ames, IA 50011 (United States)

    2011-05-15

    A focus of materials design is determining the minimum amount of information necessary to fully describe a system, thus reducing the number of empirical results required and simplifying the data analysis. Screening descriptors calculated through a semi-empirical model, we demonstrate how an informatics-based analysis can be used to address this issue with no prior assumptions. We have developed a unique approach for identifying the minimum number of descriptors necessary to capture all the information of a system. Using Ti-Al alloys of varying compositions and crystal chemistries as the test bed, 5 of the 21 original descriptors from electronic structure calculations are found to capture all the information from the calculation, thereby reducing the structure-chemistry-property search space. Additionally, by combining electronic structure calculations with data mining, we classify the systems by chemistries and structures, based on the electronic structure inputs, and thereby rank the impact of change in chemistry and crystal structure on the electronic structure. -- Research Highlights: {yields} We developed an informatics-based methodology to minimize the necessary information. {yields} We applied this methodology to descriptors from semi-empirical calculations. {yields} We developed a validation approach for maintaining information from screening. {yields} We classified intermetallics and identified patterns of composition and structure.

  12. The performance of selected semi-empirical and DFT methods in studying C60 fullerene derivatives

    Science.gov (United States)

    Sikorska, Celina; Puzyn, Tomasz

    2015-11-01

    The capability of reproducing the open circuit voltages (V oc) of 15 representative C60 fullerene derivatives was tested using the selected quantum mechanical methods (B3LYP, PM6, and PM7) together with the two one-electron basis sets. Certain theoretical treatments (e.g. PM6) were found to be satisfactory for preliminary estimates of the open circuit voltages (V oc), whereas the use of the B3LYP/6-31G(d) approach has been proven to assure highly accurate results. We also examined the structural similarity of 19 fullerene derivatives by employing principle component analysis (PCA). In order to express the structural features of the studied compounds we used molecular descriptors calculated with semi-empirical (PM6 and PM7) and density functional (B3LYP/6-31G(d)) methods separately. In performing PCA, we noticed that semi-empirical methods (i.e. PM6 and PM7) seem satisfactory for molecules, in which one can distinguish the aromatic and the aliphatic parts in the cyclopropane ring of PCBM (phenyl-C61-buteric acid methyl ester) and they significantly overestimate the energy of the highest occupied molecular orbital (E HOMO). The use of the B3LYP functional, however, is recommended for studying methanofullerenes, which closely resemble the structure of PCBM, and for their modifications.

  13. The performance of selected semi-empirical and DFT methods in studying C60 fullerene derivatives

    International Nuclear Information System (INIS)

    Sikorska, Celina; Puzyn, Tomasz

    2015-01-01

    The capability of reproducing the open circuit voltages (V oc ) of 15 representative C 60 fullerene derivatives was tested using the selected quantum mechanical methods (B3LYP, PM6, and PM7) together with the two one-electron basis sets. Certain theoretical treatments (e.g. PM6) were found to be satisfactory for preliminary estimates of the open circuit voltages (V oc ), whereas the use of the B3LYP/6-31G(d) approach has been proven to assure highly accurate results. We also examined the structural similarity of 19 fullerene derivatives by employing principle component analysis (PCA). In order to express the structural features of the studied compounds we used molecular descriptors calculated with semi-empirical (PM6 and PM7) and density functional (B3LYP/6-31G(d)) methods separately. In performing PCA, we noticed that semi-empirical methods (i.e. PM6 and PM7) seem satisfactory for molecules, in which one can distinguish the aromatic and the aliphatic parts in the cyclopropane ring of PCBM (phenyl-C 61 -buteric acid methyl ester) and they significantly overestimate the energy of the highest occupied molecular orbital (E HOMO ). The use of the B3LYP functional, however, is recommended for studying methanofullerenes, which closely resemble the structure of PCBM, and for their modifications. (paper)

  14. Semiempirical method of determining flow coefficients for pitot rake mass flow rate measurements

    Science.gov (United States)

    Trefny, C. J.

    1985-01-01

    Flow coefficients applicable to area-weighted pitot rake mass flow rate measurements are presented for fully developed, turbulent flow in an annulus. A turbulent velocity profile is generated semiempirically for a given annulus hub-to-tip radius ratio and integrated numerically to determine the ideal mass flow rate. The calculated velocities at each probe location are then summed, and the flow rate as indicated by the rake is obtained. The flow coefficient to be used with the particular rake geometry is subsequently obtained by dividing the ideal flow rate by the rake-indicated flow rate. Flow coefficients ranged from 0.903 for one probe placed at a radius dividing two equal areas to 0.984 for a 10-probe area-weighted rake. Flow coefficients were not a strong function of annulus hub-to-tip radius ratio for rakes with three or more probes. The semiempirical method used to generate the turbulent velocity profiles is described in detail.

  15. Relationships between moment magnitude and fault parameters: theoretical and semi-empirical relationships

    Science.gov (United States)

    Wang, Haiyun; Tao, Xiaxin

    2003-12-01

    Fault parameters are important in earthquake hazard analysis. In this paper, theoretical relationships between moment magnitude and fault parameters including subsurface rupture length, downdip rupture width, rupture area, and average slip over the fault surface are deduced based on seismological theory. These theoretical relationships are further simplified by applying similarity conditions and an unique form is established. Then, combining the simplified theoretical relationships between moment magnitude and fault parameters with seismic source data selected in this study, a practical semi-empirical relationship is established. The seismic source data selected is also to used to derive empirical relationships between moment magnitude and fault parameters by the ordinary least square regression method. Comparisons between semi-empirical relationships and empirical relationships show that the former depict distribution trends of data better than the latter. It is also observed that downdip rupture widths of strike slip faults are saturated when moment magnitude is more than 7.0, but downdip rupture widths of dip slip faults are not saturated in the moment magnitude ranges of this study.

  16. A Semiempirical Model for Sigma-Phase Precipitation in Duplex and Superduplex Stainless Steels

    Science.gov (United States)

    Ferro, P.; Bonollo, F.

    2012-04-01

    Sigma phase is known to reduce the mechanical properties and corrosion resistance of duplex and superduplex stainless steels. Therefore, heat treatments and welding must be carefully performed so as to avoid the appearance of such a detrimental phase, and clearly, models suitable to faithfully predict σ-phase precipitation are very useful tools. Most fully analytical models are based on thermodynamic calculations whose agreement with experimental results is not always good, so that such models should be used for qualitative purposes only. Alternatively, it is possible to exploit semiempirical models, where time-temperature-transformation (TTT) diagrams are empirically determined for a given alloy and the continuous-cooling-transformation (CCT) diagram is calculated from the TTT diagram. In this work, a semiempirical model for σ-phase precipitation in duplex and superduplex stainless steels, under both isothermal and unisothermal conditions, is proposed. Model parameters are calculated from empirical data and CCT diagrams are obtained by means of the additivity rule, whereas experimental measurements for model validation are taken from the literature. This model gives a satisfactory estimation of σ-phase precipitates during both isothermal aging and the continuous cooling process.

  17. Data mining of Ti-Al semi-empirical parameters for developing reduced order models

    International Nuclear Information System (INIS)

    Broderick, Scott R.; Aourag, Hafid; Rajan, Krishna

    2011-01-01

    A focus of materials design is determining the minimum amount of information necessary to fully describe a system, thus reducing the number of empirical results required and simplifying the data analysis. Screening descriptors calculated through a semi-empirical model, we demonstrate how an informatics-based analysis can be used to address this issue with no prior assumptions. We have developed a unique approach for identifying the minimum number of descriptors necessary to capture all the information of a system. Using Ti-Al alloys of varying compositions and crystal chemistries as the test bed, 5 of the 21 original descriptors from electronic structure calculations are found to capture all the information from the calculation, thereby reducing the structure-chemistry-property search space. Additionally, by combining electronic structure calculations with data mining, we classify the systems by chemistries and structures, based on the electronic structure inputs, and thereby rank the impact of change in chemistry and crystal structure on the electronic structure. -- Research Highlights: → We developed an informatics-based methodology to minimize the necessary information. → We applied this methodology to descriptors from semi-empirical calculations. → We developed a validation approach for maintaining information from screening. → We classified intermetallics and identified patterns of composition and structure.

  18. Full energy peak efficiency of NaI(Tl) gamma detectors and its analytical and semi-empirical representations

    International Nuclear Information System (INIS)

    Sudarshan, M.; Joseph, J.; Singh, R.

    1992-01-01

    The validity of various analytical functions and semi-empirical formulae proposed for representing the full energy peak efficiency (FEPE) curves of Ge(Li) and HPGe detectors has been tested for the FEPE of 7.6 cm x 7.6 cm and 5 cm x 5 cm Nal(Tl) detectors in the gamma energy range from 59.5 to 1408.03 keV. The functions proposed by East, and McNelles and Campbell provide by far the best representations of the present data. The semi-empirical formula of Mowatt describes the present data very well. The present investigation shows that some of the analytical functions and semi-empirical formulae, which represent the FEPE of the Ge(Li) and HPGe detectors very well, can be quite fruitfully used for Nal(Tl) detectors. (Author)

  19. Structure, ferroelectric ordering, and semiempirical quantum calculations of lanthanide based metal-organic framework: [Nd(C4H5O6)(C4H4O6)][3H2O

    International Nuclear Information System (INIS)

    Ahmad, Bhat Zahoor; Want, Basharat

    2016-01-01

    We investigate the structure and ferroelectric behavior of a lanthanide based metal-organic framework (MOF), [Nd(C 4 H 5 O 6 )(C 4 H 4 O 6 )][3H 2 O]. X-ray crystal structure analyses reveal that it crystallizes in the P4 1 2 1 2 space group with Nd centres, coordinated by nine oxygen atoms, forming a distorted capped square antiprismatic geometry. The molecules, bridged by tartrate ligands, form a 2D chiral structure. The 2D sheets are further linked into a 3D porous framework via strong hydrogen-bonding scheme (O-H…O ≈ 2.113 Å). Dielectric studies reveal two anomalies at 295 K and 185 K. The former is a paraelectric-ferroelectric transition, and the later is attributed to the freezing down of the motion of the hydroxyl groups. The phase transition is of second order, and the spontaneous polarization in low temperature phase is attributed to the ordering of protons of hydroxyl groups. The dielectric nonlinearity parameters have been calculated using Landau– Devonshire phenomenological theory. In addition, the most recent semiempirical models, Sparkle/PM7, Sparkle/RM1, and Sparkle/AM1, are tested on the present system to assay the accuracy of semiempirical quantum approaches to predict the geometries of solid MOFs. Our results show that Sparkle/PM7 model is the most accurate to predict the unit cell structure and coordination polyhedron geometry. The semiempirical methods are also used to calculate different ground state molecular properties.

  20. Simulation of the Application Layer in NarrowBand Networks with Conditional Data Injection XML Scheme Based on Universal Data Generator

    Directory of Open Access Journals (Sweden)

    Ondrej Vondrous

    2017-01-01

    Full Text Available In this article, we would like to deal with challenges and analysis approaches in the area of narrow band communication networks. Especially those networks which use TCP/IP protocol family. We also present a new universal data generator for OMNeT++ simulation environment. We created this generator to satisfy the evaluation, stress testing and benchmarking demands of more and more complex industrial and the Internet of Things networks. We also present the methods for evaluation and comparison of results obtained from simulated and real TCP/IP based networks in this article.

  1. Finite Boltzmann schemes

    NARCIS (Netherlands)

    Sman, van der R.G.M.

    2006-01-01

    In the special case of relaxation parameter = 1 lattice Boltzmann schemes for (convection) diffusion and fluid flow are equivalent to finite difference/volume (FD) schemes, and are thus coined finite Boltzmann (FB) schemes. We show that the equivalence is inherent to the homology of the

  2. Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

    DEFF Research Database (Denmark)

    Svendsen, Casper Steinmann; Blædel, Kristoffer L.; Christensen, Anders Steen

    2013-01-01

    An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiq......An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules...

  3. Simulations

    CERN Document Server

    Ngada, Narcisse

    2015-06-15

    The complexity and cost of building and running high-power electrical systems make the use of simulations unavoidable. The simulations available today provide great understanding about how systems really operate. This paper helps the reader to gain an insight into simulation in the field of power converters for particle accelerators. Starting with the definition and basic principles of simulation, two simulation types, as well as their leading tools, are presented: analog and numerical simulations. Some practical applications of each simulation type are also considered. The final conclusion then summarizes the main important items to keep in mind before opting for a simulation tool or before performing a simulation.

  4. Electrical injection schemes for nanolasers

    DEFF Research Database (Denmark)

    Lupi, Alexandra; Chung, Il-Sug; Yvind, Kresten

    2013-01-01

    The performance of injection schemes among recently demonstrated electrically pumped photonic crystal nanolasers has been investigated numerically. The computation has been carried out at room temperature using a commercial semiconductor simulation software. For the simulations two electrical...... of 3 InGaAsP QWs on an InP substrate has been chosen for the modeling. In the simulations the main focus is on the electrical and optical properties of the nanolasers i.e. electrical resistance, threshold voltage, threshold current and wallplug efficiency. In the current flow evaluation the lowest...... threshold current has been achieved with the lateral electrical injection through the BH; while the lowest resistance has been obtained from the current post structure even though this model shows a higher current threshold because of the lack of carrier confinement. Final scope of the simulations...

  5. Prediction of Physicochemical Properties of Organic Molecules Using Semi-Empirical Methods

    International Nuclear Information System (INIS)

    Kim, Chan Kyung; Kim, Chang Kon; Kim, Miri; Lee, Hai Whang; Cho, Soo Gyeong

    2013-01-01

    Prediction of physicochemical properties of organic molecules is an important process in chemistry and chemical engineering. The MSEP approach developed in our lab calculates the molecular surface electrostatic potential (ESP) on van der Waals (vdW) surfaces of molecules. This approach includes geometry optimization and frequency calculation using hybrid density functional theory, B3LYP, at the 6-31G(d) basis set to find minima on the potential energy surface, and is known to give satisfactory QSPR results for various properties of organic molecules. However, this MSEP method is not applicable to screen large database because geometry optimization and frequency calculation require considerable computing time. To develop a fast but yet reliable approach, we have re-examined our previous work on organic molecules using two semi-empirical methods, AM1 and PM3. This new approach can be an efficient protocol in designing new molecules with improved properties

  6. Degradation of Perfluorinated Ether Lubricants on Pure Aluminum Surfaces: Semiempirical Quantum Chemical Modeling

    Science.gov (United States)

    Slaby, Scott M.; Ewing, David W.; Zehe, Michael J.

    1997-01-01

    The AM1 semiempirical quantum chemical method was used to model the interaction of perfluoroethers with aluminum surfaces. Perfluorodimethoxymethane and perfluorodimethyl ether were studied interacting with aluminum surfaces, which were modeled by a five-atom cluster and a nine-atom cluster. Interactions were studied for edge (high index) sites and top (low index) sites of the clusters. Both dissociative binding and nondissociative binding were found, with dissociative binding being stronger. The two different ethers bound and dissociated on the clusters in different ways: perfluorodimethoxymethane through its oxygen atoms, but perfluorodimethyl ether through its fluorine atoms. The acetal linkage of perfluorodimeth-oxymethane was the key structural feature of this molecule in its binding and dissociation on the aluminum surface models. The high-index sites of the clusters caused the dissociation of both ethers. These results are consistent with the experimental observation that perfluorinated ethers decompose in contact with sputtered aluminum surfaces.

  7. A semi-empirical formula for total cross sections of electron scattering from diatomic molecules

    International Nuclear Information System (INIS)

    Liu Yufang; Sun Jinfeng; Henan Normal Univ., Xinxiang

    1996-01-01

    A fitting formula based on the Born approximation is used to fit the total cross sections for electron scattering by diatomic molecules (CO, N 2 , NO, O 2 and HCl) in the intermediate- and high-energy range. By analyzing the fitted parameters and the total cross sections, we found that the internuclear distance of the constituent atoms plays an important role in the e-diatomic molecule collision process. Thus a new semi-empirical formula has been obtained. There is no free parameter in the formula, and the dependence of the total cross sections on the internuclear distance has been reflected clearly. The total cross sections for electron scattering by CO, N 2 , NO, O 2 and HCl have been calculated over an incident energy range of 10-4000 eV. The results agree well with other available experimental and calculation data. (orig.)

  8. Semi-empirical Calculation of Detection Efficiency for Voluminous Source Based on Effective Solid Angle Concept

    Energy Technology Data Exchange (ETDEWEB)

    Kang, M. Y.; Kim, J. H.; Choi, H. D.; Sun, G. M. [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2014-10-15

    To calculate the full energy (FE) absorption peak efficiency for arbitrary volume sample, we developed and verified the Effective Solid Angle (ESA) Code. The procedure for semi-empirical determination of the FE efficiency for the arbitrary volume sources and the calculation principles and processes about ESA code is referred to, and the code was validated with a HPGe detector (relative efficiency 32%, n-type) in previous studies. In this study, we use different type and efficiency of HPGe detectors, in order to verify the performance of the ESA code for the various detectors. We calculated the efficiency curve of voluminous source and compared with experimental data. We will carry out additional validation by measurement of various medium, volume and shape of CRM volume sources with detector of different efficiency and type. And we will reflect the effect of the dead layer of p-type HPGe detector and coincidence summing correction technique in near future.

  9. Modelling of proton exchange membrane fuel cell performance based on semi-empirical equations

    Energy Technology Data Exchange (ETDEWEB)

    Al-Baghdadi, Maher A.R. Sadiq [Babylon Univ., Dept. of Mechanical Engineering, Babylon (Iraq)

    2005-08-01

    Using semi-empirical equations for modeling a proton exchange membrane fuel cell is proposed for providing a tool for the design and analysis of fuel cell total systems. The focus of this study is to derive an empirical model including process variations to estimate the performance of fuel cell without extensive calculations. The model take into account not only the current density but also the process variations, such as the gas pressure, temperature, humidity, and utilization to cover operating processes, which are important factors in determining the real performance of fuel cell. The modelling results are compared well with known experimental results. The comparison shows good agreements between the modeling results and the experimental data. The model can be used to investigate the influence of process variables for design optimization of fuel cells, stacks, and complete fuel cell power system. (Author)

  10. Semi-empirical fragmentation model of meteoroid motion and radiation during atmospheric penetration

    Science.gov (United States)

    Revelle, D. O.; Ceplecha, Z.

    2002-11-01

    A semi-empirical fragmentation model (FM) of meteoroid motion, ablation, and radiation including two types of fragmentation is outlined. The FM was applied to observational data (height as function of time and the light curve) of Lost City, Innisfree and Benešov bolides. For the Lost City bolide we were able to fit the FM to the observed height as function of time with ±13 m and to the observed light curve with ±0.17 magnitude. Corresponding numbers for Innisfree are ±25 m and ±0.14 magnitude, and for Benešov ±46 m and ±0.19 magnitude. We also define apparent and intrinsic values of σ, K, and τ. Using older results and our fit of FM to the Lost City bolide we derived corrections to intrinsic luminous efficiencies expressed as functions of velocity, mass, and normalized air density.

  11. Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7

    Directory of Open Access Journals (Sweden)

    A. V. Sulimov

    2017-01-01

    Full Text Available Results of the combined use of the classical force field and the recent quantum chemical PM7 method for docking are presented. Initially the gridless docking of a flexible low molecular weight ligand into the rigid target protein is performed with the energy function calculated in the MMFF94 force field with implicit water solvent in the PCM model. Among several hundred thousand local minima, which are found in the docking procedure, about eight thousand lowest energy minima are chosen and then energies of these minima are recalculated with the recent quantum chemical semiempirical PM7 method. This procedure is applied to 16 test complexes with different proteins and ligands. For almost all test complexes such energy recalculation results in the global energy minimum configuration corresponding to the ligand pose near the native ligand position in the crystalized protein-ligand complex. A significant improvement of the ligand positioning accuracy comparing with MMFF94 energy calculations is demonstrated.

  12. Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7.

    Science.gov (United States)

    Sulimov, A V; Kutov, D C; Katkova, E V; Sulimov, V B

    2017-01-01

    Results of the combined use of the classical force field and the recent quantum chemical PM7 method for docking are presented. Initially the gridless docking of a flexible low molecular weight ligand into the rigid target protein is performed with the energy function calculated in the MMFF94 force field with implicit water solvent in the PCM model. Among several hundred thousand local minima, which are found in the docking procedure, about eight thousand lowest energy minima are chosen and then energies of these minima are recalculated with the recent quantum chemical semiempirical PM7 method. This procedure is applied to 16 test complexes with different proteins and ligands. For almost all test complexes such energy recalculation results in the global energy minimum configuration corresponding to the ligand pose near the native ligand position in the crystalized protein-ligand complex. A significant improvement of the ligand positioning accuracy comparing with MMFF94 energy calculations is demonstrated.

  13. Semi-empirical quantum evaluation of peptide - MHC class II binding

    Science.gov (United States)

    González, Ronald; Suárez, Carlos F.; Bohórquez, Hugo J.; Patarroyo, Manuel A.; Patarroyo, Manuel E.

    2017-01-01

    Peptide presentation by the major histocompatibility complex (MHC) is a key process for triggering a specific immune response. Studying peptide-MHC (pMHC) binding from a structural-based approach has potential for reducing the costs of investigation into vaccine development. This study involved using two semi-empirical quantum chemistry methods (PM7 and FMO-DFTB) for computing the binding energies of peptides bonded to HLA-DR1 and HLA-DR2. We found that key stabilising water molecules involved in the peptide binding mechanism were required for finding high correlation with IC50 experimental values. Our proposal is computationally non-intensive, and is a reliable alternative for studying pMHC binding interactions.

  14. A semiempirical correlation between enthalpy of vaporization and saturation concentration for organic aerosol.

    Science.gov (United States)

    Epstein, Scott A; Riipinen, Ilona; Donahue, Neil M

    2010-01-15

    To model the temperature-induced partitioning of semivolatile organics in laboratory experiments or atmospheric models, one must know the appropriate heats of vaporization. Current treatments typically assume a constant value of the heat of vaporization or else use specific values from a small set of surrogate compounds. With published experimental vapor-pressure data from over 800 organic compounds, we have developed a semiempirical correlation between the saturation concentration (C*, microg m(-3)) and the heat of vaporization (deltaH(VAP), kJ mol(-1)) for organics in the volatility basis set. Near room temperature, deltaH(VAP) = -11 log(10)C(300)(*) + 129. Knowledge of the relationship between C* and deltaH(VAP) constrains a free parameter in thermodenuder data analysis. A thermodenuder model using our deltaH(VAP) values agrees well with thermal behavior observed in laboratory experiments.

  15. Semi-empirical master curve concept describing the rate capability of lithium insertion electrodes

    Science.gov (United States)

    Heubner, C.; Seeba, J.; Liebmann, T.; Nickol, A.; Börner, S.; Fritsch, M.; Nikolowski, K.; Wolter, M.; Schneider, M.; Michaelis, A.

    2018-03-01

    A simple semi-empirical master curve concept, describing the rate capability of porous insertion electrodes for lithium-ion batteries, is proposed. The model is based on the evaluation of the time constants of lithium diffusion in the liquid electrolyte and the solid active material. This theoretical approach is successfully verified by comprehensive experimental investigations of the rate capability of a large number of porous insertion electrodes with various active materials and design parameters. It turns out, that the rate capability of all investigated electrodes follows a simple master curve governed by the time constant of the rate limiting process. We demonstrate that the master curve concept can be used to determine optimum design criteria meeting specific requirements in terms of maximum gravimetric capacity for a desired rate capability. The model further reveals practical limits of the electrode design, attesting the empirically well-known and inevitable tradeoff between energy and power density.

  16. High multiplicity states in disordered carbon systems: Ab initio and semiempirical study

    International Nuclear Information System (INIS)

    Khavryuchenko, Volodymyr D.; Khavryuchenko, Oleksiy V.; Lisnyak, Vladyslav V.

    2010-01-01

    Stability of non-zero spin projection states for disordered carbon clusters of low symmetry were examined using semiempirical and ab initio methods. The study proves previous results of V.D. Khavryuchenko, Y.A. Tarasenko, V.V. Strelko, O.V. Khavryuchenko, V.V. Lisnyak, Int. J. Mod. Phys. B 21 (2007) 4507, obtained for the large polyaromatic hydrocarbons clusters and shows that the phenomenon is intrinsic for carbon-rich systems and independent of their symmetries. The electronic properties of the carbon clusters may alter from insulating to semiconducting upon change of C/H ratio and stabilization of non-zero spin projection states. A partial collectivization of the electrons is observed in deeply carbonized carbon clusters in higher S z states.

  17. Relative stability of radicals derived from artemisinin: A semiempirical and DFT study

    Science.gov (United States)

    Arantes, C.; de Araujo, M. T.; Taranto, A. G.; de M. Carneiro, J. W.

    The semiempirical AM1 and PM3 methods, as well as the density functional (DFT/B3LYP) approach using the 6-31g(d) basis set, were employed to calculate the relative stability of intermediate radicals derived from artemisinin, a sesquiterpene lactone having an endoperoxide bridge that is essential for its antimalarial activity. The compounds studied have their nonperoxidic oxygen atom of the trioxane ring and/or the carbonyl group replaced by a CH2 unit. Relative stabilities were calculated by means of isodesmic equations using artemisinin as reference. It was found that replacement of oxygen atoms decreases the relative stability of the anionic radical intermediates. In contrast, for compounds with inverted stereochemistry the intermediate radicals were found to be more stable than those with the artemisinin-like stereochemistry. These relative stabilities may modulate the antimalarial potency. Radicals centered on carbon are always more stable than the corresponding radicals centered on oxygen.

  18. Semiempirical Theoretical Studies of 1,3-Benzodioxole Derivatives as Corrosion Inhibitors

    Directory of Open Access Journals (Sweden)

    Omnia A. A. El-Shamy

    2017-01-01

    Full Text Available The efficiency of 1,3-benzodioxole derivatives as corrosion inhibitors is theoretically studied using quantum chemical calculation and Quantitative Structure Activity Relationship (QSAR. Different semiempirical methods (AM1, PM3, MNDO, MINDO/3, and INDO are applied in order to determine the relationship between molecular structure and their corrosion protection efficiencies. Different quantum parameters are obtained as the energy of highest occupied molecular orbital EHOMO, the energy of the lowest unoccupied molecular orbital ELUMO, energy gap ΔEg, dipole moment μ, and Mulliken charge on the atom. QSAR approach is applied to elucidate some important parameters as the hydrophobicity (Log P, surface area (S.A, polarization (P, and hydration energy (EHyd.

  19. One-Body Potential Theory of Molecules and Solids Modified Semiempirically for Electron Correlation

    International Nuclear Information System (INIS)

    March, N.H.

    2010-08-01

    The study of Cordero, March and Alonso (CMA) for four spherical atoms, Be,Ne,Mg and Ar, semiempirically fine-tunes the Hartree-Fock (HF) ground-state electron density by inserting the experimentally determined ionization potentials. The present Letter, first of all, relates this approach to the very recent work of Bartlett 'towards an exact correlated orbital theory for electrons'. Both methods relax the requirement of standard DFT that a one-body potential shall generate the exact ground-state density, though both work with high quality approximations. Unlike DFT, the CMA theory uses a modified HF non-local potential. It is finally stressed that this potential generates also an idempotent Dirac density matrix. The CMA approach is thereby demonstrated to relate, albeit approximately, to the DFT exchange-correlation potential. (author)

  20. Rock models at Zielona Gora, Poland applied to the semi-empirical neutron tool calibration

    International Nuclear Information System (INIS)

    Czubek, J.A.; Ossowski, A.; Zorski, T.; Massalski, T.

    1995-01-01

    The semi-empirical calibration method applied to the neutron porosity tool is presented in this paper. It was used with the ODSN-102 tool of 70 mm diameter and equipped with an Am-Be neutron source at the calibration facility of Zielona Gora, Poland, inside natural and artificial rocks: four sandstone, four limestone and one dolomite block with borehole diameters of 143 and 216 mm, and three artificial ceramic blocks with borehole diameters of 90 and 180 mm. All blocks were saturated with fresh water, and fresh water was also inside all boreholes. In five blocks mineralized water (200,000 ppm NaCl) was introduced inside the boreholes. All neutron characteristics of the calibration blocks are given in this paper. The semi-empirical method of calibration correlates the tool readings observed experimentally with the general neutron parameter (GNP). This results in a general calibration curve, where the tool readings (TR) vs GNP are situated at one curve irrespective of their origin, i.e. of the formation lithology, borehole diameter, tool stand-off, brine salinity, etc. The n and m power coefficients are obtained experimentally during the calibration procedure. The apparent neutron parameters are defined as those sensed by a neutron tool situated inside the borehole and in real environmental conditions. When they are known, the GNP parameter can be computed analytically for the whole range of porosity at any kind of borehole diameter, formation lithology (including variable rock matrix absorption cross-section and density), borehole and formation salinity, tool stand-off and drilling fluid physical parameters. By this approach all porosity corrections with respect to the standard (e.g. limestone) calibration curve can be generated. (author)

  1. Energy spectrum based calculation of the half and the tenth value layers for brachytherapy sources using a semiempirical parametrized mass attenuation coefficient formulism

    International Nuclear Information System (INIS)

    Yue, Ning J.

    2008-01-01

    As different types of radionuclides (e.g., 131 Cs source) are introduced for clinical use in brachytherapy, the question is raised regarding whether a relatively simple method exists for the derivation of values of the half value layer (HVL) or the tenth value layer (TVL). For the radionuclide that has been clinically used for years, such as 125 I and 103 Pd, the sources have been manufactured and marketed by several vendors with different designs and structures. Because of the nature of emission of low energy photons for these radionuclides, energy spectra of the sources are very dependent on their individual designs. Though values of the HVL or the TVL in certain commonly used shielding materials are relatively small for these low energy photon emitting sources, the question remains how the variations in energy spectra affect the HVL (or TVL) values and whether these values can be calculated with a relatively simple method. A more fundamental question is whether a method can be established to derive the HVL (TVL) values for any brachytherapy sources and for different materials in a relatively straightforward fashion. This study was undertaken to answer these questions. Based on energy spectra, a well established semiempirical mass attenuation coefficient computing scheme was utilized to derive the HVL (TVL) values of different materials for different types of brachytherapy sources. The method presented in this study may be useful to estimate HVL (TVL) values of different materials for brachytherapy sources of different designs and containing different radionuclides

  2. A Spatial Domain Quantum Watermarking Scheme

    International Nuclear Information System (INIS)

    Wei Zhan-Hong; Chen Xiu-Bo; Niu Xin-Xin; Yang Yi-Xian; Xu Shu-Jiang

    2016-01-01

    This paper presents a spatial domain quantum watermarking scheme. For a quantum watermarking scheme, a feasible quantum circuit is a key to achieve it. This paper gives a feasible quantum circuit for the presented scheme. In order to give the quantum circuit, a new quantum multi-control rotation gate, which can be achieved with quantum basic gates, is designed. With this quantum circuit, our scheme can arbitrarily control the embedding position of watermark images on carrier images with the aid of auxiliary qubits. Besides reversely acting the given quantum circuit, the paper gives another watermark extracting algorithm based on quantum measurements. Moreover, this paper also gives a new quantum image scrambling method and its quantum circuit. Differ from other quantum watermarking schemes, all given quantum circuits can be implemented with basic quantum gates. Moreover, the scheme is a spatial domain watermarking scheme, and is not based on any transform algorithm on quantum images. Meanwhile, it can make sure the watermark be secure even though the watermark has been found. With the given quantum circuit, this paper implements simulation experiments for the presented scheme. The experimental result shows that the scheme does well in the visual quality and the embedding capacity. (paper)

  3. Homogenization scheme for acoustic metamaterials

    KAUST Repository

    Yang, Min

    2014-02-26

    We present a homogenization scheme for acoustic metamaterials that is based on reproducing the lowest orders of scattering amplitudes from a finite volume of metamaterials. This approach is noted to differ significantly from that of coherent potential approximation, which is based on adjusting the effective-medium parameters to minimize scatterings in the long-wavelength limit. With the aid of metamaterials’ eigenstates, the effective parameters, such as mass density and elastic modulus can be obtained by matching the surface responses of a metamaterial\\'s structural unit cell with a piece of homogenized material. From the Green\\'s theorem applied to the exterior domain problem, matching the surface responses is noted to be the same as reproducing the scattering amplitudes. We verify our scheme by applying it to three different examples: a layered lattice, a two-dimensional hexagonal lattice, and a decorated-membrane system. It is shown that the predicted characteristics and wave fields agree almost exactly with numerical simulations and experiments and the scheme\\'s validity is constrained by the number of dominant surface multipoles instead of the usual long-wavelength assumption. In particular, the validity extends to the full band in one dimension and to regimes near the boundaries of the Brillouin zone in two dimensions.

  4. Analysis of neutronic parameters of AP1000 core for 18 month and 16/20 month cycle schemes using CASMO4E and SIMULATE-3 codes

    International Nuclear Information System (INIS)

    Nawaz Amjad; Yoshikawa, Hidekazu; Ming Yang

    2015-01-01

    AP1000 reactor is designed for 18 month of operating cycle. The core can also be used for 16/20 months of operating cycle. This study is performed to analyze and compare the neutronic parameters of typical AP1000 reactor core for 18 month and 16/20 month alternate cycle lengths. CASMO4E and SIMULATE-3 code package is used for the analysis of initial and equilibrium cores. The key reactor physics safety parameters were analyzed including power peaking factors, core radial and axial power distribution and core reactivity feedback coefficients. Moreover, the analysis of fuel depletion, fission product buildup and burnable poison behaviour with burnup is also analyzed. Full 2-D fuel assembly model in CASMO4E and full 3-D core model in SIMULATE-3 is employed to examine core performance and safety parameters. In order to evaluate the equilibrium core neutronic parameters, the equilibrium core model is attained by performing burnup analysis from initial to equilibrium cycle, where optimized transition core design is obtained so that the power peaking factors remain within designed limits. The MTC for higher concentration of critical boron concentrations is slightly positive at lower moderator temperatures. However, it remains negative at operating temperature ranges. The radial core relative power distribution indicates that low leakage capability of initial and equilibrium cores is reduced at EOC. (author)

  5. Exploring an Ecologically Sustainable Scheme for Landscape Restoration of Abandoned Mine Land: Scenario-Based Simulation Integrated Linear Programming and CLUE-S Model.

    Science.gov (United States)

    Zhang, Liping; Zhang, Shiwen; Huang, Yajie; Cao, Meng; Huang, Yuanfang; Zhang, Hongyan

    2016-03-24

    Understanding abandoned mine land (AML) changes during land reclamation is crucial for reusing damaged land resources and formulating sound ecological restoration policies. This study combines the linear programming (LP) model and the CLUE-S model to simulate land-use dynamics in the Mentougou District (Beijing, China) from 2007 to 2020 under three reclamation scenarios, that is, the planning scenario based on the general land-use plan in study area (scenario 1), maximal comprehensive benefits (scenario 2), and maximal ecosystem service value (scenario 3). Nine landscape-scale graph metrics were then selected to describe the landscape characteristics. The results show that the coupled model presented can simulate the dynamics of AML effectively and the spatially explicit transformations of AML were different. New cultivated land dominates in scenario 1, while construction land and forest land account for major percentages in scenarios 2 and 3, respectively. Scenario 3 has an advantage in most of the selected indices as the patches combined most closely. To conclude, reclaiming AML by transformation into more forest can reduce the variability and maintain the stability of the landscape ecological system in study area. These findings contribute to better mapping AML dynamics and providing policy support for the management of AML.

  6. TH-AB-207A-09: Tailoring TCM Schemes to a Task: Evaluating the Impact of Customized TCM Profiles On Detection of Lung Nodules in Simulated CT Lung Cancer Screening

    Energy Technology Data Exchange (ETDEWEB)

    Hoffman, J; McNitt-Gray, M [Departments of Biomedical Physics and Radiology, David Geffen School of Medicine at UCLA, Los Angeles, CA (United States); Noo, F [University of Utah, Salt Lake City, UT (United States); Young, S [Department of Radiology, UCLA, Los Angeles, CA (United States)

    2016-06-15

    Purpose: Recent work has shown that current TCM profile designs boost detection of low-contrast lung lesions in the lung apices, but yield reduced detection performance in the mid and lower lung regions relative to fixed tube current cases. This observed imbalance suggests that the TCM scheme might be tailored in new ways to maximize nodule detection throughout the entire lung. In this work, we begin a preliminary investigation into custom TCM profiles in an attempt to achieve uniform lesion detection throughout the extent of the lung. Methods: Low-contrast (25HU), 6mm nodules representing ground glass opacities were simulated at 1mm intervals over the length the lungs in a voxelized model of the XCAT phantom, one nodule per lung, per simulated scan. Voxel values represented attenuation values at 80keV. CT projection data was created by simulating a finite focal spot and using Joseph’s method for forward projection; scanner geometry was that of the Siemens Sensation 64 and the X-ray source was simulated as an 80keV monochromatic beam. Noise realizations were created using Poisson statistics, a realistic bowtie filter and varying tube current. 500 noise realizations were created for the custom TCM designs. All reconstruction was done with FreeCT-wFBP. An SKE/BKE task was used in conjunction with a 2D Hotelling Observer to calculate area-under-the-curve (AUC) as a proxy for “detectability.” AUC was plotted as a function of nodule Z-location to create a “detectability map.” The detectability map for the custom TCM curve was qualitatively assessed relative to previous results for the fixed TC and clinical TCM cases for uniformity. Results: Detection uniformity was improved throughout the mid and lower lungs, however detection remained disproportionately high in the upper lung region. Conclusion: Detection uniformity was improved with a custom TC profile. Future work will incorporate an analytic, task-specific approach to optimize the TC scheme for nodule

  7. TH-AB-207A-09: Tailoring TCM Schemes to a Task: Evaluating the Impact of Customized TCM Profiles On Detection of Lung Nodules in Simulated CT Lung Cancer Screening

    International Nuclear Information System (INIS)

    Hoffman, J; McNitt-Gray, M; Noo, F; Young, S

    2016-01-01

    Purpose: Recent work has shown that current TCM profile designs boost detection of low-contrast lung lesions in the lung apices, but yield reduced detection performance in the mid and lower lung regions relative to fixed tube current cases. This observed imbalance suggests that the TCM scheme might be tailored in new ways to maximize nodule detection throughout the entire lung. In this work, we begin a preliminary investigation into custom TCM profiles in an attempt to achieve uniform lesion detection throughout the extent of the lung. Methods: Low-contrast (25HU), 6mm nodules representing ground glass opacities were simulated at 1mm intervals over the length the lungs in a voxelized model of the XCAT phantom, one nodule per lung, per simulated scan. Voxel values represented attenuation values at 80keV. CT projection data was created by simulating a finite focal spot and using Joseph’s method for forward projection; scanner geometry was that of the Siemens Sensation 64 and the X-ray source was simulated as an 80keV monochromatic beam. Noise realizations were created using Poisson statistics, a realistic bowtie filter and varying tube current. 500 noise realizations were created for the custom TCM designs. All reconstruction was done with FreeCT_wFBP. An SKE/BKE task was used in conjunction with a 2D Hotelling Observer to calculate area-under-the-curve (AUC) as a proxy for “detectability.” AUC was plotted as a function of nodule Z-location to create a “detectability map.” The detectability map for the custom TCM curve was qualitatively assessed relative to previous results for the fixed TC and clinical TCM cases for uniformity. Results: Detection uniformity was improved throughout the mid and lower lungs, however detection remained disproportionately high in the upper lung region. Conclusion: Detection uniformity was improved with a custom TC profile. Future work will incorporate an analytic, task-specific approach to optimize the TC scheme for nodule

  8. Scheme Program Documentation Tools

    DEFF Research Database (Denmark)

    Nørmark, Kurt

    2004-01-01

    are separate and intended for different documentation purposes they are related to each other in several ways. Both tools are based on XML languages for tool setup and for documentation authoring. In addition, both tools rely on the LAML framework which---in a systematic way---makes an XML language available...... as named functions in Scheme. Finally, the Scheme Elucidator is able to integrate SchemeDoc resources as part of an internal documentation resource....

  9. Birkhoffian Symplectic Scheme for a Quantum System

    International Nuclear Information System (INIS)

    Su Hongling

    2010-01-01

    In this paper, a classical system of ordinary differential equations is built to describe a kind of n-dimensional quantum systems. The absorption spectrum and the density of the states for the system are defined from the points of quantum view and classical view. From the Birkhoffian form of the equations, a Birkhoffian symplectic scheme is derived for solving n-dimensional equations by using the generating function method. Besides the Birkhoffian structure-preserving, the new scheme is proven to preserve the discrete local energy conservation law of the system with zero vector f. Some numerical experiments for a 3-dimensional example show that the new scheme can simulate the general Birkhoffian system better than the implicit midpoint scheme, which is well known to be symplectic scheme for Hamiltonian system. (general)

  10. Autonomous droop scheme with reduced generation cost

    DEFF Research Database (Denmark)

    Nutkani, Inam Ullah; Loh, Poh Chiang; Blaabjerg, Frede

    2013-01-01

    Droop scheme has been widely applied to the control of Distributed Generators (DGs) in microgrids for proportional power sharing based on their ratings. For standalone microgrid, where centralized management system is not viable, the proportional power sharing based droop might not suit well since...... DGs are usually of different types unlike synchronous generators. This paper presents an autonomous droop scheme that takes into consideration the operating cost, efficiency and emission penalty of each DG since all these factors directly or indirectly contributes to the Total Generation Cost (TGC......) of the overall microgrid. Comparing it with the traditional scheme, the proposed scheme has retained its simplicity, which certainly is a feature preferred by the industry. The overall performance of the proposed scheme has been verified through simulation and experiment....

  11. Reply to Comment by Lu et al. on "An Efficient and Stable Hydrodynamic Model With Novel Source Term Discretization Schemes for Overland Flow and Flood Simulations"

    Science.gov (United States)

    Xia, Xilin; Liang, Qiuhua; Ming, Xiaodong; Hou, Jingming

    2018-01-01

    This document addresses the comments raised by Lu et al. (2017). Lu et al. (2017) proposed an alternative numerical treatment for implementing the fully implicit friction discretization in Xia et al. (2017). The method by Lu et al. (2017) is also effective, but not necessarily easier to implement or more efficient. The numerical wiggles observed by Lu et al. (2017) do not affect the overall solution accuracy of the surface reconstruction method (SRM). SRM introduces an antidiffusion effect, which may also lead to more accurate numerical predictions than hydrostatic reconstruction (HR) but may be the cause of the numerical wiggles. As suggested by Lu et al. (2017), HR may perform equally well if fine enough grids are used, which has been investigated and recognized in the literature. However, the use of refined meshes in simulations will inevitably increase computational cost and the grid sizes as suggested are too small for real-world applications.

  12. Enhancing pairwise state-transition weights: A new weighting scheme in simulated tempering that can minimize transition time between a pair of conformational states

    Science.gov (United States)

    Qiao, Qin; Zhang, Hou-Dao; Huang, Xuhui

    2016-04-01

    Simulated tempering (ST) is a widely used enhancing sampling method for Molecular Dynamics simulations. As one expanded ensemble method, ST is a combination of canonical ensembles at different temperatures and the acceptance probability of cross-temperature transitions is determined by both the temperature difference and the weights of each temperature. One popular way to obtain the weights is to adopt the free energy of each canonical ensemble, which achieves uniform sampling among temperature space. However, this uniform distribution in temperature space may not be optimal since high temperatures do not always speed up the conformational transitions of interest, as anti-Arrhenius kinetics are prevalent in protein and RNA folding. Here, we propose a new method: Enhancing Pairwise State-transition Weights (EPSW), to obtain the optimal weights by minimizing the round-trip time for transitions among different metastable states at the temperature of interest in ST. The novelty of the EPSW algorithm lies in explicitly considering the kinetics of conformation transitions when optimizing the weights of different temperatures. We further demonstrate the power of EPSW in three different systems: a simple two-temperature model, a two-dimensional model for protein folding with anti-Arrhenius kinetics, and the alanine dipeptide. The results from these three systems showed that the new algorithm can substantially accelerate the transitions between conformational states of interest in the ST expanded ensemble and further facilitate the convergence of thermodynamics compared to the widely used free energy weights. We anticipate that this algorithm is particularly useful for studying functional conformational changes of biological systems where the initial and final states are often known from structural biology experiments.

  13. Enhancing pairwise state-transition weights: A new weighting scheme in simulated tempering that can minimize transition time between a pair of conformational states

    International Nuclear Information System (INIS)

    Qiao, Qin; Zhang, Hou-Dao; Huang, Xuhui

    2016-01-01

    Simulated tempering (ST) is a widely used enhancing sampling method for Molecular Dynamics simulations. As one expanded ensemble method, ST is a combination of canonical ensembles at different temperatures and the acceptance probability of cross-temperature transitions is determined by both the temperature difference and the weights of each temperature. One popular way to obtain the weights is to adopt the free energy of each canonical ensemble, which achieves uniform sampling among temperature space. However, this uniform distribution in temperature space may not be optimal since high temperatures do not always speed up the conformational transitions of interest, as anti-Arrhenius kinetics are prevalent in protein and RNA folding. Here, we propose a new method: Enhancing Pairwise State-transition Weights (EPSW), to obtain the optimal weights by minimizing the round-trip time for transitions among different metastable states at the temperature of interest in ST. The novelty of the EPSW algorithm lies in explicitly considering the kinetics of conformation transitions when optimizing the weights of different temperatures. We further demonstrate the power of EPSW in three different systems: a simple two-temperature model, a two-dimensional model for protein folding with anti-Arrhenius kinetics, and the alanine dipeptide. The results from these three systems showed that the new algorithm can substantially accelerate the transitions between conformational states of interest in the ST expanded ensemble and further facilitate the convergence of thermodynamics compared to the widely used free energy weights. We anticipate that this algorithm is particularly useful for studying functional conformational changes of biological systems where the initial and final states are often known from structural biology experiments.

  14. Enhancing pairwise state-transition weights: A new weighting scheme in simulated tempering that can minimize transition time between a pair of conformational states

    Energy Technology Data Exchange (ETDEWEB)

    Qiao, Qin, E-mail: qqiao@ust.hk; Zhang, Hou-Dao [Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon (Hong Kong); Huang, Xuhui, E-mail: xuhuihuang@ust.hk [Department of Chemistry, Division of Biomedical Engineering, Center of Systems Biology and Human Health, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon (Hong Kong); The HKUST Shenzhen Research Institute, Shenzhen (China)

    2016-04-21

    Simulated tempering (ST) is a widely used enhancing sampling method for Molecular Dynamics simulations. As one expanded ensemble method, ST is a combination of canonical ensembles at different temperatures and the acceptance probability of cross-temperature transitions is determined by both the temperature difference and the weights of each temperature. One popular way to obtain the weights is to adopt the free energy of each canonical ensemble, which achieves uniform sampling among temperature space. However, this uniform distribution in temperature space may not be optimal since high temperatures do not always speed up the conformational transitions of interest, as anti-Arrhenius kinetics are prevalent in protein and RNA folding. Here, we propose a new method: Enhancing Pairwise State-transition Weights (EPSW), to obtain the optimal weights by minimizing the round-trip time for transitions among different metastable states at the temperature of interest in ST. The novelty of the EPSW algorithm lies in explicitly considering the kinetics of conformation transitions when optimizing the weights of different temperatures. We further demonstrate the power of EPSW in three different systems: a simple two-temperature model, a two-dimensional model for protein folding with anti-Arrhenius kinetics, and the alanine dipeptide. The results from these three systems showed that the new algorithm can substantially accelerate the transitions between conformational states of interest in the ST expanded ensemble and further facilitate the convergence of thermodynamics compared to the widely used free energy weights. We anticipate that this algorithm is particularly useful for studying functional conformational changes of biological systems where the initial and final states are often known from structural biology experiments.

  15. Comment on "An Efficient and Stable Hydrodynamic Model With Novel Source Term Discretization Schemes for Overland Flow and Flood Simulations" by Xilin Xia et al.

    Science.gov (United States)

    Lu, Xinhua; Mao, Bing; Dong, Bingjiang

    2018-01-01

    Xia et al. (2017) proposed a novel, fully implicit method for the discretization of the bed friction terms for solving the shallow-water equations. The friction terms contain h-7/3 (h denotes water depth), which may be extremely large, introducing machine error when h approaches zero. To address this problem, Xia et al. (2017) introduces auxiliary variables (their equations (37) and (38)) so that h-4/3 rather than h-7/3 is calculated and solves a transformed equation (their equation (39)). The introduced auxiliary variables require extra storage. We implemented an analysis on the magnitude of the friction terms to find that these terms on the whole do not exceed the machine floating-point number precision, and thus we proposed a simple-to-implement technique by splitting h-7/3 into different parts of the friction terms to avoid introducing machine error. This technique does not need extra storage or to solve a transformed equation and thus is more efficient for simulations. We also showed that the surface reconstruction method proposed by Xia et al. (2017) may lead to predictions with spurious wiggles because the reconstructed Riemann states may misrepresent the water gravitational effect.

  16. Multiresolution signal decomposition schemes

    NARCIS (Netherlands)

    J. Goutsias (John); H.J.A.M. Heijmans (Henk)

    1998-01-01

    textabstract[PNA-R9810] Interest in multiresolution techniques for signal processing and analysis is increasing steadily. An important instance of such a technique is the so-called pyramid decomposition scheme. This report proposes a general axiomatic pyramid decomposition scheme for signal analysis

  17. Semi-empirical long-term cycle life model coupled with an electrolyte depletion function for large-format graphite/LiFePO4 lithium-ion batteries

    Science.gov (United States)

    Park, Joonam; Appiah, Williams Agyei; Byun, Seoungwoo; Jin, Dahee; Ryou, Myung-Hyun; Lee, Yong Min

    2017-10-01

    To overcome the limitation of simple empirical cycle life models based on only equivalent circuits, we attempt to couple a conventional empirical capacity loss model with Newman's porous composite electrode model, which contains both electrochemical reaction kinetics and material/charge balances. In addition, an electrolyte depletion function is newly introduced to simulate a sudden capacity drop at the end of cycling, which is frequently observed in real lithium-ion batteries (LIBs). When simulated electrochemical properties are compared with experimental data obtained with 20 Ah-level graphite/LiFePO4 LIB cells, our semi-empirical model is sufficiently accurate to predict a voltage profile having a low standard deviation of 0.0035 V, even at 5C. Additionally, our model can provide broad cycle life color maps under different c-rate and depth-of-discharge operating conditions. Thus, this semi-empirical model with an electrolyte depletion function will be a promising platform to predict long-term cycle lives of large-format LIB cells under various operating conditions.

  18. A simple semi-empirical approach to model thickness of ash-deposits for different eruption scenarios

    Directory of Open Access Journals (Sweden)

    A. O. González-Mellado

    2010-11-01

    Full Text Available The impact of ash-fall on people, buildings, crops, water resources, and infrastructure depends on several factors such as the thickness of the deposits, grain size distribution and others. Preparedness against tephra falls over large regions around an active volcano requires an understanding of all processes controlling those factors, and a working model capable of predicting at least some of them. However, the complexity of tephra dispersion and sedimentation makes the search of an integral solution an almost unapproachable problem in the absence of highly efficient computing facilities due to the large number of equations and unknown parameters that control the process. An alternative attempt is made here to address the problem of modeling the thickness of ash deposits as a primary impact factor that can be easily communicated to the public and decision-makers. We develop a semi-empirical inversion model to estimate the thickness of non-compacted deposits produced by an explosive eruption around a volcano in the distance range 4–150 km from the eruptive source.

    The model was elaborated from the analysis of the geometric distribution of deposit thickness of 14 world-wide well-documented eruptions. The model was initially developed to depict deposits of potential eruptions of Popocatépetl and Colima volcanoes in México, but it can be applied to any volcano. It has been designed to provide planners and Civil Protection authorities of an accurate perception of the ash-fall deposit thickness that may be expected for different eruption scenarios. The model needs to be fed with a few easy-to-obtain parameters, namely, height of the eruptive column, duration of the explosive phase, and wind speed and direction, and its simplicity allows it to run in any platform, including a personal computers and even a notebook. The results may be represented as tables, two dimensional thickness-distance plots, or isopach maps using any available

  19. 某型膨胀循环发动机高空模拟试验方案研究%Research on altitude simulation test scheme for expand cycle engine

    Institute of Scientific and Technical Information of China (English)

    黄仕启; 李锦江; 孙慧娟

    2017-01-01

    某型膨胀循环发动机在研制初期基于环境压力可能对膨胀循环发动机起动加速性有较大影响的考虑,采用了全程主动引射高空模拟试验方案,试验结果显示环境压力对发动机起动加速性的影响较小.发动机室压和喷管面积比是影响引射方式的主要参数,该型膨胀循环发动机与采用被动引射的某型燃气发生器循环发动机参数相当,这为该型膨胀循环发动机采用被动引射提供了可能,并对膨胀循环发动机采用被动引射高空模拟试验方案的可行性进行仿真研究.%Based on the principal that the starting acceleration performance of an expand cycle engine was possibly affected by the ambient pressure in its developing beginning phase, a test scheme of the positive ejection altitude simulation was selected. The test results show that the ambient pressure affects the starting acceleration performance slightly, the chamber pressure and nozzle area ratio of the expand cycle engine are the main parameters affecting the ejection form, and the parameters of a cer-tain gas generator cycle engine with passive ejection are quite same as that of the expand cycle en-gine, which provide a possible selection for the expand cycle engine to adopt the passive ejection form. Therefore, the feasibility research on the passive ejection altitude simulation test scheme for the expand cycle engine is carried out in this paper.

  20. Threshold Signature Schemes Application

    Directory of Open Access Journals (Sweden)

    Anastasiya Victorovna Beresneva

    2015-10-01

    Full Text Available This work is devoted to an investigation of threshold signature schemes. The systematization of the threshold signature schemes was done, cryptographic constructions based on interpolation Lagrange polynomial, elliptic curves and bilinear pairings were examined. Different methods of generation and verification of threshold signatures were explored, the availability of practical usage of threshold schemes in mobile agents, Internet banking and e-currency was shown. The topics of further investigation were given and it could reduce a level of counterfeit electronic documents signed by a group of users.

  1. RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium.

    Directory of Open Access Journals (Sweden)

    José Diogo L Dutra

    Full Text Available The RM1 model for the lanthanides is parameterized for complexes of the trications of lanthanum, cerium, and praseodymium. The semiempirical quantum chemical model core stands for the [Xe]4fn electronic configuration, with n =0,1,2 for La(III, Ce(III, and Pr(III, respectively. In addition, the valence shell is described by three electrons in a set of 5d, 6s, and 6p orbitals. Results indicate that the present model is more accurate than the previous sparkle models, although these are still very good methods provided the ligands only possess oxygen or nitrogen atoms directly coordinated to the lanthanide ion. For all other different types of coordination, the present RM1 model for the lanthanides is much superior and must definitely be used. Overall, the accuracy of the model is of the order of 0.07Å for La(III and Pr(III, and 0.08Å for Ce(III for lanthanide-ligand atom distances which lie mostly around the 2.3Å to 2.6Å interval, implying an error around 3% only.

  2. Development of semi-empirical equations for In-water dose distribution using Co-60 beams

    International Nuclear Information System (INIS)

    Abdalla, Siddig Abdalla Talha

    2001-08-01

    Knowledge of absorbed dose distribution is essential for the management of cancer using Co-60 teletherapy. Since direct measurement of dose in patient is impossible, indirect assessments are always carried. In this study direct assessments in phantoms were taken for dose distribution data. Mainly we concentrated on central axis dose and isodose curves data, which are essential for treatment planning. We started by development of a semi-empirical method which uses a more restricted number of measurements and uses graphical relation to develop the dose distribution. This method was based on the decrement lines method which was introduced by Orchard (1964) to develop isodose curve. In the beginning the already developed percent depth dose, Pdd, equation was modified and used to plot the Pdd lines for randomly selected field sizes. After that the dose profiles at depths 5, 10, 15 and 20 cm for randomly selected field sizes were plotted from the direct measurement. Then with the help of the PDD's equation, an equation for the slope of decrement lines is developed. From this slope equation a relation that gives the off axial distance was found. Making use of these relations, the iso lines 80%, 50% and 20% were plotted for the field sizes: 6*6 cm 2 , 10*10 cm 2 and 18*18 cm 2 . Finally these plotted lines were compared to their correspondents from the manufacturer and those used in the hospital (Rick). (Author)

  3. Semi-empirical model for the generation of dose distributions produced by a scanning electron beam

    International Nuclear Information System (INIS)

    Nath, R.; Gignac, C.E.; Agostinelli, A.G.; Rothberg, S.; Schulz, R.J.

    1980-01-01

    There are linear accelerators (Sagittaire and Saturne accelerators produced by Compagnie Generale de Radiologie (CGR/MeV) Corporation) which produce broad, flat electron fields by magnetically scanning the relatively narrow electron beam as it emerges from the accelerator vacuum system. A semi-empirical model, which mimics the scanning action of this type of accelerator, was developed for the generation of dose distributions in homogeneous media. The model employs the dose distributions of the scanning electron beams. These were measured with photographic film in a polystyrene phantom by turning off the magnetic scanning system. The mean deviation calculated from measured dose distributions is about 0.2%; a few points have deviations as large as 2 to 4% inside of the 50% isodose curve, but less than 8% outside of the 50% isodose curve. The model has been used to generate the electron beam library required by a modified version of a commercially-available computerized treatment-planning system. (The RAD-8 treatment planning system was purchased from the Digital Equipment Corporation. It is currently available from Electronic Music Industries

  4. Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model.

    Science.gov (United States)

    Kroonblawd, Matthew P; Pietrucci, Fabio; Saitta, Antonino Marco; Goldman, Nir

    2018-04-10

    We demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTB model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol -1 .

  5. Superposition of configurations in semiempirical calculation of iron group ion spectra

    International Nuclear Information System (INIS)

    Kantseryavichyus, A.Yu.; Ramonas, A.A.

    1976-01-01

    The energy spectra of ions from the iron group in the dsup(N), dsup(N)s, dsup(N)p configurations are studied. A semiempirical method is used in which the effective hamiltonian contains configuration superposition. The sdsup(N+1), psup(4)dsup(N+2) quasidegenerated configurations, as well as configurations which differ by one electron are taken as correction configurations. It follows from the calculations that the most important role among the quasidegenerate configurations is played by the sdsup(N+1) correctional configuration. When it is taken into account, the introduction of the psup(4)dsup(N+2) correctional configuration practically does not affect the results. Account of the dsup(N-1)s configuration in the second order of the perturbation theory is equivalent to that of sdsup(N+1) in the sense that it results in the identical mean square deviation. As follows from the comparison of the results of the approximate and complete account of the configuration superposition, in many cases one can be satisfied with its approximate and complete account of the configuration superposition, in many cases one can be satisfied with its approximate version. The results are presented in the form of tables including the values of empirical parameters, radial integrals, mean square errors, etc

  6. The effect of electrodes on 11 acene molecular spin valve: Semi-empirical study

    Science.gov (United States)

    Aadhityan, A.; Preferencial Kala, C.; John Thiruvadigal, D.

    2017-10-01

    A new revolution in electronics is molecular spintronics, with the contemporary evolution of the two novel disciplines of spintronics and molecular electronics. The key point is the creation of molecular spin valve which consists of a diamagnetic molecule in between two magnetic leads. In this paper, non-equilibrium Green's function (NEGF) combined with Extended Huckel Theory (EHT); a semi-empirical approach is used to analyse the electron transport characteristics of 11 acene molecular spin valve. We examine the spin-dependence transport on 11 acene molecular junction with various semi-infinite electrodes as Iron, Cobalt and Nickel. To analyse the spin-dependence transport properties the left and right electrodes are joined to the central region in parallel and anti-parallel configurations. We computed spin polarised device density of states, projected device density of states of carbon and the electrode element, and transmission of these devices. The results demonstrate that the effect of electrodes modifying the spin-dependence behaviours of these systems in a controlled way. In Parallel and anti-parallel configuration the separation of spin up and spin down is lager in the case of iron electrode than nickel and cobalt electrodes. It shows that iron is the best electrode for 11 acene spin valve device. Our theoretical results are reasonably impressive and trigger our motivation for comprehending the transport properties of these molecular-sized contacts.

  7. Electron ejection cross sections in electron and ion impact ionization: Ab initio and semiempirical calculations

    International Nuclear Information System (INIS)

    Manson, S.T.; Miller, J.H.; Pacific Northwest Lab., Richland, WA)

    1983-01-01

    Ionization cross sections for heavy ions and electrons incident on various atoms and molecules are required in the modeling of the interaction of radiation with matter. For each case, the energy distribution of secondary electrons (the single differential cross section, SDCS) is needed over a broad range of projectile and secondary electron (delta-ray) energies. In many cases the energy and angular distribution of secondary electrons (the double differential cross section, DDCS) is also necessary. Clearly, it would be desirable to have laboratory SDCS and DDCS measurements for all of the cases required. For a variety of reasons, this is not yet possible. Thus, one must turn elsewhere to obtain the needed cross sections. In this paper, we discuss cross sections obtained in two different ways; ab initio theory based on the first Born approximation, and a semi-empirical method based on the Bethe-Born Approximation. In both cases, results on helium will be presented since the largest amount of data is available in this case. Applications of both methods to other target species are given in the references. The accuracy of the methods and plans for the near future are also discussed. 23 references, 6 figures

  8. a Semi-Empirical Topographic Correction Model for Multi-Source Satellite Images

    Science.gov (United States)

    Xiao, Sa; Tian, Xinpeng; Liu, Qiang; Wen, Jianguang; Ma, Yushuang; Song, Zhenwei

    2018-04-01

    Topographic correction of surface reflectance in rugged terrain areas is the prerequisite for the quantitative application of remote sensing in mountainous areas. Physics-based radiative transfer model can be applied to correct the topographic effect and accurately retrieve the reflectance of the slope surface from high quality satellite image such as Landsat8 OLI. However, as more and more images data available from various of sensors, some times we can not get the accurate sensor calibration parameters and atmosphere conditions which are needed in the physics-based topographic correction model. This paper proposed a semi-empirical atmosphere and topographic corrction model for muti-source satellite images without accurate calibration parameters.Based on this model we can get the topographic corrected surface reflectance from DN data, and we tested and verified this model with image data from Chinese satellite HJ and GF. The result shows that the correlation factor was reduced almost 85 % for near infrared bands and the classification overall accuracy of classification increased 14 % after correction for HJ. The reflectance difference of slope face the sun and face away the sun have reduced after correction.

  9. The importance of radiation for semiempirical water-use efficiency models

    Science.gov (United States)

    Boese, Sven; Jung, Martin; Carvalhais, Nuno; Reichstein, Markus

    2017-06-01

    Water-use efficiency (WUE) is a fundamental property for the coupling of carbon and water cycles in plants and ecosystems. Existing model formulations predicting this variable differ in the type of response of WUE to the atmospheric vapor pressure deficit of water (VPD). We tested a representative WUE model on the ecosystem scale at 110 eddy covariance sites of the FLUXNET initiative by predicting evapotranspiration (ET) based on gross primary productivity (GPP) and VPD. We found that introducing an intercept term in the formulation increases model performance considerably, indicating that an additional factor needs to be considered. We demonstrate that this intercept term varies seasonally and we subsequently associate it with radiation. Replacing the constant intercept term with a linear function of global radiation was found to further improve model predictions of ET. Our new semiempirical ecosystem WUE formulation indicates that, averaged over all sites, this radiation term accounts for up to half (39-47 %) of transpiration. These empirical findings challenge the current understanding of water-use efficiency on the ecosystem scale.

  10. Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

    DEFF Research Database (Denmark)

    Svendsen, Casper Steinmann; Blædel, Kristoffer; Christensen, Anders S

    2013-01-01

    An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiq......An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules...... such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase....

  11. A semi-empirical formula on the pre-neutron-emission fragment mass distribution in nuclear fission

    International Nuclear Information System (INIS)

    Wang Fucheng; Hu Jimin

    1988-03-01

    A 5-Gauss semi-empirical formula on the pre-neutron-emission fragment mass distribution is given. The absolute standard deviation and maximum departure between calculated values and experimental data for (n,f) and (n,n'f) fission reactions from 232 Th to 245 Cm are approximately 0.4% and 0.8%, respectively. The error will get bigger if the formula is used at higher excitation energies

  12. 1,3-thiazolium-5-thiolates mesoionic compounds: semiempirical evaluation of their first static hyperpolarizabilities and synthesis of new examples

    Energy Technology Data Exchange (ETDEWEB)

    Lyra, Bruno F.; Morais, Soraya A. de; Rocha, Gerd B.; Athayde-Filho, Petronio F. de, E-mail: gbr@quimica.ufpb.b [Universidade Federal da Paraiba (UFPB), Joao Pessoa, PB (Brazil). Dept. de Quimica; Miller, Joseph [Universidade Federal da Paraiba (UFPB), Joao Pessoa, PB (Brazil). Lab. de Tecnologia Farmaceutica; Moura, Gustavo L.C.; Simas, Alfredo M. [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Quimica Fundamental; Peppe, Clovis [Universidade Federal de Santa Maria (UFSM), RS (Brazil). Dept. de Quimica

    2010-07-01

    Semiempirical AM1-TDHF calculations of the static first hyperpolarizabilities, beta(0), of 1,3-thiazolium-5-thiolate mesoionic derivatives were performed. Guided by these results, two new mesoionic compounds - 2-(4-nitrophenyl)-3-methyl-4-(methylphenyl)-1,3-thiazolium-5-thiolate and 2-(4-nitrophenyl)-3-methyl-4-(methoxyphenyl)-1,3-thiazolium-5-thiolate - were synthesized and characterized by analytical and spectroscopic means. (author)

  13. Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program.

    Directory of Open Access Journals (Sweden)

    Casper Steinmann

    Full Text Available An interface between semi-empirical methods and the polarized continuum model (PCM of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41. The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase.

  14. Newly developed semi-empirical formulas for (p, α) at 17.9 MeV and ...

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 74; Issue 6. Newly developed semi-empirical formulas for (, ) at 17.9 MeV and (, ) at 22.3 MeV reaction cross-sections. Eyyup Tel Abdullah Aydin E Gamze Aydin Abdullah Kaplan Ömer Yavaş İskender A Reyhancan. Research Articles Volume 74 Issue 6 June ...

  15. A combined semiempirical-DFT study of oligomers within the finite-chain approximation, evolution from oligomers to polymers.

    Science.gov (United States)

    Derosa, Pedro A

    2009-06-01

    A computationally cheap approach combining time-independent density functional theory (TIDFT) and semiempirical methods with an appropriate extrapolation procedure is proposed to accurately estimate geometrical and electronic properties of conjugated polymers using just a small set of oligomers. The highest occupied molecular orbital-lowest unoccupied molecular orbital gap (HLG) obtained at a TIDFT level (B3PW91) for two polymers, trans-polyacetylene--the simplest conjugated polymer, and a much larger poly(2-methoxy-5-(2,9-ethyl-hexyloxy)-1,4-phenylenevinylene (MEH-PPV) polymer converge to virtually the same asymptotic value than the excitation energy obtained with time-dependent DFT (TDDFT) calculations using the same functional. For TIDFT geometries, the HLG is found to converge to a value within the experimentally accepted range for the band gap of these polymers, when an exponential extrapolation is used; however if semiempirical geometries are used, a linear fit of the HLG versus 1/n is found to produce the best results. Geometrical parameters are observed to reach a saturation value in good agreement with experimental information, within the length of oligomers calculated here and no extrapolation was considered necessary. Finally, the performance of three different semiempirical methods (AM1, PM3, and MNDO) and for the TIDFT calculations, the performance of 7 different full electron basis sets (6-311+G**, 6-31+ +G**, 6-311+ +G**, 6-31+G**, 6-31G**, 6-31+G*, and 6-31G) is compared and it is determined that the choice of semiempirical method or the basis set does not significantly affect the results. 2008 Wiley Periodicals, Inc.

  16. CSR schemes in agribusiness

    DEFF Research Database (Denmark)

    Pötz, Katharina Anna; Haas, Rainer; Balzarova, Michaela

    2013-01-01

    of schemes that can be categorized on focus areas, scales, mechanisms, origins, types and commitment levels. Research limitations/implications – The findings contribute to conceptual and empirical research on existing models to compare and analyse CSR standards. Sampling technique and depth of analysis limit......Purpose – The rise of CSR followed a demand for CSR standards and guidelines. In a sector already characterized by a large number of standards, the authors seek to ask what CSR schemes apply to agribusiness, and how they can be systematically compared and analysed. Design....../methodology/approach – Following a deductive-inductive approach the authors develop a model to compare and analyse CSR schemes based on existing studies and on coding qualitative data on 216 CSR schemes. Findings – The authors confirm that CSR standards and guidelines have entered agribusiness and identify a complex landscape...

  17. Tabled Execution in Scheme

    Energy Technology Data Exchange (ETDEWEB)

    Willcock, J J; Lumsdaine, A; Quinlan, D J

    2008-08-19

    Tabled execution is a generalization of memorization developed by the logic programming community. It not only saves results from tabled predicates, but also stores the set of currently active calls to them; tabled execution can thus provide meaningful semantics for programs that seemingly contain infinite recursions with the same arguments. In logic programming, tabled execution is used for many purposes, both for improving the efficiency of programs, and making tasks simpler and more direct to express than with normal logic programs. However, tabled execution is only infrequently applied in mainstream functional languages such as Scheme. We demonstrate an elegant implementation of tabled execution in Scheme, using a mix of continuation-passing style and mutable data. We also show the use of tabled execution in Scheme for a problem in formal language and automata theory, demonstrating that tabled execution can be a valuable tool for Scheme users.

  18. Evaluating statistical cloud schemes

    OpenAIRE

    Grützun, Verena; Quaas, Johannes; Morcrette , Cyril J.; Ament, Felix

    2015-01-01

    Statistical cloud schemes with prognostic probability distribution functions have become more important in atmospheric modeling, especially since they are in principle scale adaptive and capture cloud physics in more detail. While in theory the schemes have a great potential, their accuracy is still questionable. High-resolution three-dimensional observational data of water vapor and cloud water, which could be used for testing them, are missing. We explore the potential of ground-based re...

  19. Gamma spectrometry; level schemes

    International Nuclear Information System (INIS)

    Blachot, J.; Bocquet, J.P.; Monnand, E.; Schussler, F.

    1977-01-01

    The research presented dealt with: a new beta emitter, isomer of 131 Sn; the 136 I levels fed through the radioactive decay of 136 Te (20.9s); the A=145 chain (β decay of Ba, La and Ce, and level schemes for 145 La, 145 Ce, 145 Pr); the A=47 chain (La and Ce, β decay, and the level schemes of 147 Ce and 147 Pr) [fr

  20. Scheme of energy utilities

    International Nuclear Information System (INIS)

    2002-04-01

    This scheme defines the objectives relative to the renewable energies and the rational use of the energy in the framework of the national energy policy. It evaluates the needs and the potentialities of the regions and preconizes the actions between the government and the territorial organizations. The document is presented in four parts: the situation, the stakes and forecasts; the possible actions for new measures; the scheme management and the regional contributions analysis. (A.L.B.)

  1. Experimental and semi-empirical and DFT calculational studies on (E)-2-((2-morpholinoethyliminio)methyl)-4-nitrophenolate

    International Nuclear Information System (INIS)

    Alpaslan, Y. B.; Agar, E.; Ersahin, F.; Iskeleli, N. O.; Oeztekin, E.

    2010-01-01

    The molecular and crystal structure of the title compound, C 1 3H 1 7N 3 O 4 , has been determined by X-ray single crystal diffraction technique. The compound crystallizes in the triclinic, space group P-1 with unit cell dimensions a=5.3520(4), b=10.9011(8), c=12.4537(9)A 0 , Mr=279.30, V=675.91(9)A 03 , Z=2, R1=0.037 and wR 2 =0.097. The molecule adopts a zwitterionic form, stabilized by an intramolecular N + -H 2 O- type ionic weak hydrogen bond. The molecule pack via intermolecular N-H 2 O hydrogen bonds which, together with an intramolecular N + -H 2 O- bond. Calculational studies were performed by using AM1, PM3, semi-empirical and DFT methods. Geometry optimizations of compound have been carried out by using three semi-empirical methods and DFT method and bond lengths, bond and torsion angles of title compound have been determined. Atomic charge distribution have been obtained from DFT. In order to determine conformational flexibility on the molecule, molecular energy profile of the title compound was obtained with respect to the selected torsion angle T(C2-C1-C7-N1), which is varied from -180 0 degree to +180 0 degree in every 10 via PM3 semi-empirical method.

  2. Ponzi scheme diffusion in complex networks

    Science.gov (United States)

    Zhu, Anding; Fu, Peihua; Zhang, Qinghe; Chen, Zhenyue

    2017-08-01

    Ponzi schemes taking the form of Internet-based financial schemes have been negatively affecting China's economy for the last two years. Because there is currently a lack of modeling research on Ponzi scheme diffusion within social networks yet, we develop a potential-investor-divestor (PID) model to investigate the diffusion dynamics of Ponzi scheme in both homogeneous and inhomogeneous networks. Our simulation study of artificial and real Facebook social networks shows that the structure of investor networks does indeed affect the characteristics of dynamics. Both the average degree of distribution and the power-law degree of distribution will reduce the spreading critical threshold and will speed up the rate of diffusion. A high speed of diffusion is the key to alleviating the interest burden and improving the financial outcomes for the Ponzi scheme operator. The zero-crossing point of fund flux function we introduce proves to be a feasible index for reflecting the fast-worsening situation of fiscal instability and predicting the forthcoming collapse. The faster the scheme diffuses, the higher a peak it will reach and the sooner it will collapse. We should keep a vigilant eye on the harm of Ponzi scheme diffusion through modern social networks.

  3. Simulation

    DEFF Research Database (Denmark)

    Gould, Derek A; Chalmers, Nicholas; Johnson, Sheena J

    2012-01-01

    Recognition of the many limitations of traditional apprenticeship training is driving new approaches to learning medical procedural skills. Among simulation technologies and methods available today, computer-based systems are topical and bring the benefits of automated, repeatable, and reliable p...... performance assessments. Human factors research is central to simulator model development that is relevant to real-world imaging-guided interventional tasks and to the credentialing programs in which it would be used....

  4. Field sampling scheme optimization using simulated annealing

    CSIR Research Space (South Africa)

    Debba, Pravesh

    2010-10-01

    Full Text Available : silica (quartz, chalcedony, and opal)→ alunite → kaolinite → illite → smectite → chlorite. Associated with this mineral alteration are high sulphidation gold deposits and low sulphidation base metal deposits. Gold min- eralization is located... of vuggy (porous) quartz, opal and gray and black chalcedony veins. Vuggy quartz (porous quartz) is formed from extreme leaching of the host rock. It hosts high sulphidation gold mineralization and is evidence for a hypogene event. Alteration...

  5. Prediction of pKa values using the PM6 semiempirical method

    Directory of Open Access Journals (Sweden)

    Jimmy C. Kromann

    2016-08-01

    Full Text Available The PM6 semiempirical method and the dispersion and hydrogen bond-corrected PM6-D3H+ method are used together with the SMD and COSMO continuum solvation models to predict pKa values of pyridines, alcohols, phenols, benzoic acids, carboxylic acids, and phenols using isodesmic reactions and compared to published ab initio results. The pKa values of pyridines, alcohols, phenols, and benzoic acids considered in this study can generally be predicted with PM6 and ab initio methods to within the same overall accuracy, with average mean absolute differences (MADs of 0.6–0.7 pH units. For carboxylic acids, the accuracy (0.7–1.0 pH units is also comparable to ab initio results if a single outlier is removed. For primary, secondary, and tertiary amines the accuracy is, respectively, similar (0.5–0.6, slightly worse (0.5–1.0, and worse (1.0–2.5, provided that di- and tri-ethylamine are used as reference molecules for secondary and tertiary amines. When applied to a drug-like molecule where an empirical pKa predictor exhibits a large (4.9 pH unit error, we find that the errors for PM6-based predictions are roughly the same in magnitude but opposite in sign. As a result, most of the PM6-based methods predict the correct protonation state at physiological pH, while the empirical predictor does not. The computational cost is around 2–5 min per conformer per core processor, making PM6-based pKa prediction computationally efficient enough to be used for high-throughput screening using on the order of 100 core processors.

  6. An Evaluation of Semiempirical Models for Partitioning Photosynthetically Active Radiation Into Diffuse and Direct Beam Components

    Science.gov (United States)

    Oliphant, Andrew J.; Stoy, Paul C.

    2018-03-01

    Photosynthesis is more efficient under diffuse than direct beam photosynthetically active radiation (PAR) per unit PAR, but diffuse PAR is infrequently measured at research sites. We examine four commonly used semiempirical models (Erbs et al., 1982, https://doi.org/10.1016/0038-092X(82)90302-4; Gu et al., 1999, https://doi.org/10.1029/1999JD901068; Roderick, 1999, https://doi.org/10.1016/S0168-1923(99)00028-3; Weiss & Norman, 1985, https://doi.org/10.1016/0168-1923(85)90020-6) that partition PAR into diffuse and direct beam components based on the negative relationship between atmospheric transparency and scattering of PAR. Radiation observations at 58 sites (140 site years) from the La Thuille FLUXNET data set were used for model validation and coefficient testing. All four models did a reasonable job of predicting the diffuse fraction of PAR (ϕ) at the 30 min timescale, with site median r2 values ranging between 0.85 and 0.87, model efficiency coefficients (MECs) between 0.62 and 0.69, and regression slopes within 10% of unity. Model residuals were not strongly correlated with astronomical or standard meteorological variables. We conclude that the Roderick (1999, https://doi.org/10.1016/S0168-1923(99)00028-3) and Gu et al. (1999, https://doi.org/10.1029/1999JD901068) models performed better overall than the two older models. Using the basic form of these models, the data set was used to find both individual site and universal model coefficients that optimized predictive accuracy. A new universal form of the model is presented in section 5 that increased site median MEC to 0.73. Site-specific model coefficients increased median MEC further to 0.78, indicating usefulness of local/regional training of coefficients to capture the local distributions of aerosols and cloud types.

  7. Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods.

    Science.gov (United States)

    Christensen, Anders S; Kromann, Jimmy C; Jensen, Jan H; Cui, Qiang

    2017-10-28

    To facilitate further development of approximate quantum mechanical methods for condensed phase applications, we present a new benchmark dataset of intermolecular interaction energies in the solution phase for a set of 15 dimers, each containing one charged monomer. The reference interaction energy in solution is computed via a thermodynamic cycle that integrates dimer binding energy in the gas phase at the coupled cluster level and solute-solvent interaction with density functional theory; the estimated uncertainty of such calculated interaction energy is ±1.5 kcal/mol. The dataset is used to benchmark the performance of a set of semi-empirical quantum mechanical (SQM) methods that include DFTB3-D3, DFTB3/CPE-D3, OM2-D3, PM6-D3, PM6-D3H+, and PM7 as well as the HF-3c method. We find that while all tested SQM methods tend to underestimate binding energies in the gas phase with a root-mean-squared error (RMSE) of 2-5 kcal/mol, they overestimate binding energies in the solution phase with an RMSE of 3-4 kcal/mol, with the exception of DFTB3/CPE-D3 and OM2-D3, for which the systematic deviation is less pronounced. In addition, we find that HF-3c systematically overestimates binding energies in both gas and solution phases. As most approximate QM methods are parametrized and evaluated using data measured or calculated in the gas phase, the dataset represents an important first step toward calibrating QM based methods for application in the condensed phase where polarization and exchange repulsion need to be treated in a balanced fashion.

  8. Comparison of physical and semi-empirical hydraulic models for flood inundation mapping

    Science.gov (United States)

    Tavakoly, A. A.; Afshari, S.; Omranian, E.; Feng, D.; Rajib, A.; Snow, A.; Cohen, S.; Merwade, V.; Fekete, B. M.; Sharif, H. O.; Beighley, E.

    2016-12-01

    Various hydraulic/GIS-based tools can be used for illustrating spatial extent of flooding for first-responders, policy makers and the general public. The objective of this study is to compare four flood inundation modeling tools: HEC-RAS-2D, Gridded Surface Subsurface Hydrologic Analysis (GSSHA), AutoRoute and Height Above the Nearest Drainage (HAND). There is a trade-off among accuracy, workability and computational demand in detailed, physics-based flood inundation models (e.g. HEC-RAS-2D and GSSHA) in contrast with semi-empirical, topography-based, computationally less expensive approaches (e.g. AutoRoute and HAND). The motivation for this study is to evaluate this trade-off and offer guidance to potential large-scale application in an operational prediction system. The models were assessed and contrasted via comparability analysis (e.g. overlapping statistics) by using three case studies in the states of Alabama, Texas, and West Virginia. The sensitivity and accuracy of physical and semi-eimpirical models in producing inundation extent were evaluated for the following attributes: geophysical characteristics (e.g. high topographic variability vs. flat natural terrain, urbanized vs. rural zones, effect of surface roughness paratermer value), influence of hydraulic structures such as dams and levees compared to unobstructed flow condition, accuracy in large vs. small study domain, effect of spatial resolution in topographic data (e.g. 10m National Elevation Dataset vs. 0.3m LiDAR). Preliminary results suggest that semi-empericial models tend to underestimate in a flat, urbanized area with controlled/managed river channel around 40% of the inundation extent compared to the physical models, regardless of topographic resolution. However, in places where there are topographic undulations, semi-empericial models attain relatively higher level of accuracy than they do in flat non-urbanized terrain.

  9. Assessment of radiological parameters and patient dose audit using semi-empirical model

    International Nuclear Information System (INIS)

    Olowookere, C.J.; Onabiyi, B.; Ajumobi, S. A.; Obed, R.I.; Babalola, I. A.; Bamidele, L.

    2011-01-01

    Risk is associated with all human activities, medical imaging is no exception. The risk in medical imaging is quantified using effective dose. However, measurement of effective dose is rather difficult and time consuming, therefore, energy imparted and entrance surface dose are obtained and converted into effective dose using the appropriate conversion factors. In this study, data on exposure parameters and patient characteristics were obtained during the routine diagnostic examinations for four common types of X-ray procedures. A semi-empirical model involving computer software Xcomp5 was used to determine energy imparted per unit exposure-area product, entrance skin exposure(ESE) and incident air kerma which are radiation dose indices. The value of energy imparted per unit exposure-area product ranges between 0.60 and 1.21x 10 -3 JR -1 cm -2 and entrance skin exposure range from 5.07±1.25 to 36.62±27.79 mR, while the incident air kerma range between 43.93μGy and 265.5μGy. The filtrations of two of the three machines investigated were lower than the standard requirement of CEC for the machines used in conventional radiography. The values of and ESE obtained in the study were relatively lower compared to the published data, indicating that patients irradiated during the routine examinations in this study are at lower health risk. The energy imparted per unit exposure- area product could be used to determine the energy delivered to the patient during diagnostic examinations, and it is an approximate indicator of patient risk.

  10. Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods

    Science.gov (United States)

    Christensen, Anders S.; Kromann, Jimmy C.; Jensen, Jan H.; Cui, Qiang

    2017-10-01

    To facilitate further development of approximate quantum mechanical methods for condensed phase applications, we present a new benchmark dataset of intermolecular interaction energies in the solution phase for a set of 15 dimers, each containing one charged monomer. The reference interaction energy in solution is computed via a thermodynamic cycle that integrates dimer binding energy in the gas phase at the coupled cluster level and solute-solvent interaction with density functional theory; the estimated uncertainty of such calculated interaction energy is ±1.5 kcal/mol. The dataset is used to benchmark the performance of a set of semi-empirical quantum mechanical (SQM) methods that include DFTB3-D3, DFTB3/CPE-D3, OM2-D3, PM6-D3, PM6-D3H+, and PM7 as well as the HF-3c method. We find that while all tested SQM methods tend to underestimate binding energies in the gas phase with a root-mean-squared error (RMSE) of 2-5 kcal/mol, they overestimate binding energies in the solution phase with an RMSE of 3-4 kcal/mol, with the exception of DFTB3/CPE-D3 and OM2-D3, for which the systematic deviation is less pronounced. In addition, we find that HF-3c systematically overestimates binding energies in both gas and solution phases. As most approximate QM methods are parametrized and evaluated using data measured or calculated in the gas phase, the dataset represents an important first step toward calibrating QM based methods for application in the condensed phase where polarization and exchange repulsion need to be treated in a balanced fashion.

  11. Application Of A New Semi-Empirical Model For Forming Limit Prediction Of Sheet Material Including Superposed Loads Of Bending And Shearing

    Science.gov (United States)

    Held, Christian; Liewald, Mathias; Schleich, Ralf; Sindel, Manfred

    2010-06-01

    The use of lightweight materials offers substantial strength and weight advantages in car body design. Unfortunately such kinds of sheet material are more susceptible to wrinkling, spring back and fracture during press shop operations. For characterization of capability of sheet material dedicated to deep drawing processes in the automotive industry, mainly Forming Limit Diagrams (FLD) are used. However, new investigations at the Institute for Metal Forming Technology have shown that High Strength Steel Sheet Material and Aluminum Alloys show increased formability in case of bending loads are superposed to stretching loads. Likewise, by superposing shearing on in plane uniaxial or biaxial tension formability changes because of materials crystallographic texture. Such mixed stress and strain conditions including bending and shearing effects can occur in deep-drawing processes of complex car body parts as well as subsequent forming operations like flanging. But changes in formability cannot be described by using the conventional FLC. Hence, for purpose of improvement of failure prediction in numerical simulation codes significant failure criteria for these strain conditions are missing. Considering such aspects in defining suitable failure criteria which is easy to implement into FEA a new semi-empirical model has been developed considering the effect of bending and shearing in sheet metals formability. This failure criterion consists of the combination of the so called cFLC (combined Forming Limit Curve), which considers superposed bending load conditions and the SFLC (Shear Forming Limit Curve), which again includes the effect of shearing on sheet metal's formability.

  12. Application Of A New Semi-Empirical Model For Forming Limit Prediction Of Sheet Material Including Superposed Loads Of Bending And Shearing

    International Nuclear Information System (INIS)

    Held, Christian; Liewald, Mathias; Schleich, Ralf; Sindel, Manfred

    2010-01-01

    The use of lightweight materials offers substantial strength and weight advantages in car body design. Unfortunately such kinds of sheet material are more susceptible to wrinkling, spring back and fracture during press shop operations. For characterization of capability of sheet material dedicated to deep drawing processes in the automotive industry, mainly Forming Limit Diagrams (FLD) are used. However, new investigations at the Institute for Metal Forming Technology have shown that High Strength Steel Sheet Material and Aluminum Alloys show increased formability in case of bending loads are superposed to stretching loads. Likewise, by superposing shearing on in plane uniaxial or biaxial tension formability changes because of materials crystallographic texture. Such mixed stress and strain conditions including bending and shearing effects can occur in deep-drawing processes of complex car body parts as well as subsequent forming operations like flanging. But changes in formability cannot be described by using the conventional FLC. Hence, for purpose of improvement of failure prediction in numerical simulation codes significant failure criteria for these strain conditions are missing. Considering such aspects in defining suitable failure criteria which is easy to implement into FEA a new semi-empirical model has been developed considering the effect of bending and shearing in sheet metals formability. This failure criterion consists of the combination of the so called cFLC (combined Forming Limit Curve), which considers superposed bending load conditions and the SFLC (Shear Forming Limit Curve), which again includes the effect of shearing on sheet metal's formability.

  13. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

    Energy Technology Data Exchange (ETDEWEB)

    Hegde, Ganesh, E-mail: ghegde@purdue.edu; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard, E-mail: gekco@purdue.edu [Network for Computational Nanotechnology (NCN), Department of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Boykin, Timothy [Department of Electrical and Computer Engineering, University of Alabama, Huntsville, Alabama (United States)

    2014-03-28

    Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

  14. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

    International Nuclear Information System (INIS)

    Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard; Boykin, Timothy

    2014-01-01

    Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales

  15. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

    Science.gov (United States)

    Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

    2014-03-01

    Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

  16. Asynchronous schemes for CFD at extreme scales

    Science.gov (United States)

    Konduri, Aditya; Donzis, Diego

    2013-11-01

    Recent advances in computing hardware and software have made simulations an indispensable research tool in understanding fluid flow phenomena in complex conditions at great detail. Due to the nonlinear nature of the governing NS equations, simulations of high Re turbulent flows are computationally very expensive and demand for extreme levels of parallelism. Current large simulations are being done on hundreds of thousands of processing elements (PEs). Benchmarks from these simulations show that communication between PEs take a substantial amount of time, overwhelming the compute time, resulting in substantial waste in compute cycles as PEs remain idle. We investigate a novel approach based on widely used finite-difference schemes in which computations are carried out asynchronously, i.e. synchronization of data among PEs is not enforced and computations proceed regardless of the status of messages. This drastically reduces PE idle time and results in much larger computation rates. We show that while these schemes remain stable, their accuracy is significantly affected. We present new schemes that maintain accuracy under asynchronous conditions and provide a viable path towards exascale computing. Performance of these schemes will be shown for simple models like Burgers' equation.

  17. Towards Symbolic Encryption Schemes

    DEFF Research Database (Denmark)

    Ahmed, Naveed; Jensen, Christian D.; Zenner, Erik

    2012-01-01

    , namely an authenticated encryption scheme that is secure under chosen ciphertext attack. Therefore, many reasonable encryption schemes, such as AES in the CBC or CFB mode, are not among the implementation options. In this paper, we report new attacks on CBC and CFB based implementations of the well......Symbolic encryption, in the style of Dolev-Yao models, is ubiquitous in formal security models. In its common use, encryption on a whole message is specified as a single monolithic block. From a cryptographic perspective, however, this may require a resource-intensive cryptographic algorithm......-known Needham-Schroeder and Denning-Sacco protocols. To avoid such problems, we advocate the use of refined notions of symbolic encryption that have natural correspondence to standard cryptographic encryption schemes....

  18. Compact Spreader Schemes

    Energy Technology Data Exchange (ETDEWEB)

    Placidi, M.; Jung, J. -Y.; Ratti, A.; Sun, C.

    2014-07-25

    This paper describes beam distribution schemes adopting a novel implementation based on low amplitude vertical deflections combined with horizontal ones generated by Lambertson-type septum magnets. This scheme offers substantial compactness in the longitudinal layouts of the beam lines and increased flexibility for beam delivery of multiple beam lines on a shot-to-shot basis. Fast kickers (FK) or transverse electric field RF Deflectors (RFD) provide the low amplitude deflections. Initially proposed at the Stanford Linear Accelerator Center (SLAC) as tools for beam diagnostics and more recently adopted for multiline beam pattern schemes, RFDs offer repetition capabilities and a likely better amplitude reproducibility when compared to FKs, which, in turn, offer more modest financial involvements both in construction and operation. Both solutions represent an ideal approach for the design of compact beam distribution systems resulting in space and cost savings while preserving flexibility and beam quality.

  19. Simulation

    CERN Document Server

    Ross, Sheldon

    2006-01-01

    Ross's Simulation, Fourth Edition introduces aspiring and practicing actuaries, engineers, computer scientists and others to the practical aspects of constructing computerized simulation studies to analyze and interpret real phenomena. Readers learn to apply results of these analyses to problems in a wide variety of fields to obtain effective, accurate solutions and make predictions about future outcomes. This text explains how a computer can be used to generate random numbers, and how to use these random numbers to generate the behavior of a stochastic model over time. It presents the statist

  20. New analytic unitarization schemes

    International Nuclear Information System (INIS)

    Cudell, J.-R.; Predazzi, E.; Selyugin, O. V.

    2009-01-01

    We consider two well-known classes of unitarization of Born amplitudes of hadron elastic scattering. The standard class, which saturates at the black-disk limit includes the standard eikonal representation, while the other class, which goes beyond the black-disk limit to reach the full unitarity circle, includes the U matrix. It is shown that the basic properties of these schemes are independent of the functional form used for the unitarization, and that U matrix and eikonal schemes can be extended to have similar properties. A common form of unitarization is proposed interpolating between both classes. The correspondence with different nonlinear equations are also briefly examined.

  1. Detailed source term estimation of the atmospheric release for the Fukushima Daiichi Nuclear Power Station accident by coupling simulations of atmospheric dispersion model with improved deposition scheme and oceanic dispersion model

    Science.gov (United States)

    Katata, G.; Chino, M.; Kobayashi, T.; Terada, H.; Ota, M.; Nagai, H.; Kajino, M.; Draxler, R.; Hort, M. C.; Malo, A.; Torii, T.; Sanada, Y.

    2014-06-01

    Temporal variations in the amount of radionuclides released into the atmosphere during the Fukushima Dai-ichi Nuclear Power Station (FNPS1) accident and their atmospheric and marine dispersion are essential to evaluate the environmental impacts and resultant radiological doses to the public. In this paper, we estimate a detailed time trend of atmospheric releases during the accident by combining environmental monitoring data with atmospheric model simulations from WSPEEDI-II (Worldwide version of System for Prediction of Environmental Emergency Dose Information), and simulations from the oceanic dispersion model SEA-GEARN-FDM, both developed by the authors. A sophisticated deposition scheme, which deals with dry and fogwater depositions, cloud condensation nuclei (CCN) activation and subsequent wet scavenging due to mixed-phase cloud microphysics (in-cloud scavenging) for radioactive iodine gas (I2 and CH3I) and other particles (CsI, Cs, and Te), was incorporated into WSPEEDI-II to improve the surface deposition calculations. The fallout to the ocean surface calculated by WSPEEDI-II was used as input data for the SEA-GEARN-FDM calculations. Reverse and inverse source-term estimation methods based on coupling the simulations from both models was adopted using air dose rates and concentrations, and sea surface concentrations. The results revealed that the major releases of radionuclides due to FNPS1 accident occurred in the following periods during March 2011: the afternoon of 12 March due to the wet venting and hydrogen explosion at Unit 1, the morning of 13 March after the venting event at Unit 3, midnight of 14 March when the SRV (Safely Relief Valve) at Unit 2 was opened three times, the morning and night of 15 March, and the morning of 16 March. According to the simulation results, the highest radioactive contamination areas around FNPS1 were created from 15 to 16 March by complicated interactions among rainfall, plume movements, and the temporal variation of

  2. Analysis and improvement for the performance of Baptista's cryptographic scheme

    International Nuclear Information System (INIS)

    Wei Jun; Liao Xiaofeng; Wong, K.W.; Zhou Tsing; Deng Yigui

    2006-01-01

    Based on Baptista's chaotic cryptosystem, we propose a secure and robust chaotic cryptographic scheme after investigating the problems found in this cryptosystem as well as its variants. In this proposed scheme, a subkey array generated from the key and the plaintext is adopted to enhance the security. Some methods are introduced to increase the efficiency. Theoretical analyses and numerical simulations indicate that the proposed scheme is secure and efficient for practical use

  3. Simulations of Moscow megacity heat island with the COSMO-CLM model using two different urban canopy schemes and realistic building parameters, derived from OpenStreetMap data

    Science.gov (United States)

    Varentsov, Mikhail; Wouters, Hendrik; Trusilova, Kristina; Samsonov, Timofey; Konstantinov, Pavel

    2017-04-01

    In this study we present the application of the regional climate model COSMO-CLM to simulate urban heat island (UHI) phenomenon for Moscow megacity, which is the biggest agglomeration in Europe (with modern population of more than 17 million people). Significant differences of Moscow from the cities of Western Europe are related with much more continental climate with higher diurnal and annual temperature variations, and with specific building features such as its high density and almost total predominance of high-rise and low-rise blocks of flats on the private low-rise houses. Because of these building and climate features, the UHI of Moscow megacity is stronger than UHIs of many other cities of the similar size, with a mean intensity is about 2 °C and maximum intensity reaching up to 13 °C (Lokoschenko, 2014). Such a pronounced UHI together with the existence of an extensive observation network (more than 50 weather and air quality monitoring stations and few microwave temperature profilers) within the city and its surrounding make Moscow an especially interesting place for urban climate researches and good testbed for urban canopy models. In our numerical experiments, regional climate model firstly was adapted for investigated region with aim to improve quality of its simulations of rural areas. Then, to take into account urban canopy effects on thermal regime of the urbanized areas, we used two different versions of COSMO-CLM model. First is coupled with TEB (Town Energy Balance) single layer urban canopy model (Trusilova, 2013), and second is extended with bulk urban canopy scheme TERRA_URB using the Semi-empircal URban-canopY dependency parametriation SURY (Wouters et. al, 2016). Numerical experiments with these two versions of the model were run with spatial resolution about 1 km for several summer and winter months. To provide specific parameters, required for urban parameterizations, such as urban fraction, building height and street canyon aspect ratio

  4. 4. Payment Schemes

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 6; Issue 2. Electronic Commerce - Payment Schemes. V Rajaraman. Series Article Volume 6 Issue 2 February 2001 pp 6-13. Fulltext. Click here to view fulltext PDF. Permanent link: https://www.ias.ac.in/article/fulltext/reso/006/02/0006-0013 ...

  5. Contract saving schemes

    NARCIS (Netherlands)

    Ronald, R.; Smith, S.J.; Elsinga, M.; Eng, O.S.; Fox O'Mahony, L.; Wachter, S.

    2012-01-01

    Contractual saving schemes for housing are institutionalised savings programmes normally linked to rights to loans for home purchase. They are diverse types as they have been developed differently in each national context, but normally fall into categories of open, closed, compulsory, and ‘free

  6. Alternative reprocessing schemes evaluation

    International Nuclear Information System (INIS)

    1979-02-01

    This paper reviews the parameters which determine the inaccessibility of the plutonium in reprocessing plants. Among the various parameters, the physical and chemical characteristics of the materials, the various processing schemes and the confinement are considered. The emphasis is placed on that latter parameter, and the advantages of an increased confinement in the socalled PIPEX reprocessing plant type are presented

  7. Introduction to association schemes

    NARCIS (Netherlands)

    Seidel, J.J.

    1991-01-01

    The present paper gives an introduction to the theory of association schemes, following Bose-Mesner (1959), Biggs (1974), Delsarte (1973), Bannai-Ito (1984) and Brouwer-Cohen-Neumaier (1989). Apart from definitions and many examples, also several proofs and some problems are included. The paragraphs

  8. Reaction schemes of immunoanalysis

    International Nuclear Information System (INIS)

    Delaage, M.; Barbet, J.

    1991-01-01

    The authors apply a general theory for multiple equilibria to the reaction schemes of immunoanalysis, competition and sandwich. This approach allows the manufacturer to optimize the system and provide the user with interpolation functions for the standard curve and its first derivative as well, thus giving access to variance [fr

  9. Alternative health insurance schemes

    DEFF Research Database (Denmark)

    Keiding, Hans; Hansen, Bodil O.

    2002-01-01

    In this paper, we present a simple model of health insurance with asymmetric information, where we compare two alternative ways of organizing the insurance market. Either as a competitive insurance market, where some risks remain uninsured, or as a compulsory scheme, where however, the level...... competitive insurance; this situation turns out to be at least as good as either of the alternatives...

  10. Detailed source term estimation of the atmospheric release for the Fukushima Daiichi Nuclear Power Station accident by coupling simulations of an atmospheric dispersion model with an improved deposition scheme and oceanic dispersion model

    Energy Technology Data Exchange (ETDEWEB)

    Katata, G.; Chino, M.; Kobayashi, T. [Japan Atomic Energy Agency (JAEA), Ibaraki (Japan); and others

    2015-07-01

    Temporal variations in the amount of radionuclides released into the atmosphere during the Fukushima Daiichi Nuclear Power Station (FNPS1) accident and their atmospheric and marine dispersion are essential to evaluate the environmental impacts and resultant radiological doses to the public. In this paper, we estimate the detailed atmospheric releases during the accident using a reverse estimation method which calculates the release rates of radionuclides by comparing measurements of air concentration of a radionuclide or its dose rate in the environment with the ones calculated by atmospheric and oceanic transport, dispersion and deposition models. The atmospheric and oceanic models used are WSPEEDI-II (Worldwide version of System for Prediction of Environmental Emergency Dose Information) and SEA-GEARN-FDM (Finite difference oceanic dispersion model), both developed by the authors. A sophisticated deposition scheme, which deals with dry and fog-water depositions, cloud condensation nuclei (CCN) activation, and subsequent wet scavenging due to mixed-phase cloud microphysics (in-cloud scavenging) for radioactive iodine gas (I{sub 2} and CH{sub 3}I) and other particles (CsI, Cs, and Te), was incorporated into WSPEEDI-II to improve the surface deposition calculations. The results revealed that the major releases of radionuclides due to the FNPS1 accident occurred in the following periods during March 2011: the afternoon of 12 March due to the wet venting and hydrogen explosion at Unit 1, midnight of 14 March when the SRV (safety relief valve) was opened three times at Unit 2, the morning and night of 15 March, and the morning of 16 March. According to the simulation results, the highest radioactive contamination areas around FNPS1 were created from 15 to 16 March by complicated interactions among rainfall, plume movements, and the temporal variation of release rates. The simulation by WSPEEDI-II using the new source term reproduced the local and regional patterns of

  11. Formal Model of Certificate Omission Schemes in VANET

    NARCIS (Netherlands)

    Feiri, Michael; Petit, Jonathan; Kargl, Frank

    2014-01-01

    The benefits of certificate omission schemes in VANET have been so far proven by simulation. However, the research community is lacking of a formal model that would allow implementers and policy makers to select the optimal parameters for such schemes. In this paper, we lay the foundations of the

  12. Implicit and semi-implicit schemes in the Versatile Advection Code : numerical tests

    NARCIS (Netherlands)

    Tóth, G.; Keppens, R.; Bochev, Mikhail A.

    1998-01-01

    We describe and evaluate various implicit and semi-implicit time integration schemes applied to the numerical simulation of hydrodynamical and magnetohydrodynamical problems. The schemes were implemented recently in the software package Versatile Advection Code, which uses modern shock capturing

  13. Prospective and retrospective spatial sampling scheme to characterize geochemicals in a mine tailings area

    CSIR Research Space (South Africa)

    Debba, Pravesh

    2009-07-01

    Full Text Available This study demonstrates that designing sampling schemes using simulated annealing results in much better selection of samples from an existing scheme in terms of prediction accuracy. The presentation to the SASA Eastern Cape Chapter as an invited...

  14. Experimental and semi-empirical and DFT calculational studies on (e)-2-(1-(2-(4-methylphenylsulfonamido) ethyliminio) ethyl) phenolate

    International Nuclear Information System (INIS)

    Alpaslan, G.; Agar, E.; Ersahin, F.; Isik, S.; Erdoenmez, A.

    2010-01-01

    The molecular and crystal structure of the title compound, C 1 7H 2 0N 2 O 3 S, has been determined by X-ray single crystal diffraction technique. The compound crystallizes in the monoclinic, space group P2 1 /n with unit cell dimensions a=11.4472(6), b=11.1176(4), c=13.4873(7)A 0 , M r =332.41, V=1639.36(13)A 03 , Z=4, R 1 =0.034 and wR 2 =0.097. The molecule adopts a zwitterionic form, stabilized by an intramolecular N + -H 2 O - type ionic weak hydrogen bond. The molecule pack via intermolecular N-H 2 O hydrogen bonds which, together with an intramolecular N + -H 2 O - bond, form an S(6)R 2 4 (4)S(6) motif. Calculational studies were performed by using AM1, PM3 semi-empirical and DFT methods. Geometry optimizations of compound have been carried out by using three semi-empirical methods and DFT method and bond lengths, bond and torsion angles of title compound have been determined. Atomic charge distribution have been obtained from AM1, PM3 and DFT. In order to determine conformational flexibility on the molecule, molecular energy profile of the title compound was obtained with respect to the selected torsion angle T(N1-C9-C10-N2), which is varied from -180 degrees to +180 degrees in every 10 via PM3 semi-empirical method.

  15. Fragment separator momentum compression schemes

    Energy Technology Data Exchange (ETDEWEB)

    Bandura, Laura, E-mail: bandura@anl.gov [Facility for Rare Isotope Beams (FRIB), 1 Cyclotron, East Lansing, MI 48824-1321 (United States); National Superconducting Cyclotron Lab, Michigan State University, 1 Cyclotron, East Lansing, MI 48824-1321 (United States); Erdelyi, Bela [Argonne National Laboratory, Argonne, IL 60439 (United States); Northern Illinois University, DeKalb, IL 60115 (United States); Hausmann, Marc [Facility for Rare Isotope Beams (FRIB), 1 Cyclotron, East Lansing, MI 48824-1321 (United States); Kubo, Toshiyuki [RIKEN Nishina Center, RIKEN, Wako (Japan); Nolen, Jerry [Argonne National Laboratory, Argonne, IL 60439 (United States); Portillo, Mauricio [Facility for Rare Isotope Beams (FRIB), 1 Cyclotron, East Lansing, MI 48824-1321 (United States); Sherrill, Bradley M. [National Superconducting Cyclotron Lab, Michigan State University, 1 Cyclotron, East Lansing, MI 48824-1321 (United States)

    2011-07-21

    We present a scheme to use a fragment separator and profiled energy degraders to transfer longitudinal phase space into transverse phase space while maintaining achromatic beam transport. The first order beam optics theory of the method is presented and the consequent enlargement of the transverse phase space is discussed. An interesting consequence of the technique is that the first order mass resolving power of the system is determined by the first dispersive section up to the energy degrader, independent of whether or not momentum compression is used. The fragment separator at the Facility for Rare Isotope Beams is a specific application of this technique and is described along with simulations by the code COSY INFINITY.

  16. Fragment separator momentum compression schemes

    International Nuclear Information System (INIS)

    Bandura, Laura; Erdelyi, Bela; Hausmann, Marc; Kubo, Toshiyuki; Nolen, Jerry; Portillo, Mauricio; Sherrill, Bradley M.

    2011-01-01

    We present a scheme to use a fragment separator and profiled energy degraders to transfer longitudinal phase space into transverse phase space while maintaining achromatic beam transport. The first order beam optics theory of the method is presented and the consequent enlargement of the transverse phase space is discussed. An interesting consequence of the technique is that the first order mass resolving power of the system is determined by the first dispersive section up to the energy degrader, independent of whether or not momentum compression is used. The fragment separator at the Facility for Rare Isotope Beams is a specific application of this technique and is described along with simulations by the code COSY INFINITY.

  17. On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions

    Science.gov (United States)

    Hostaš, Jiří; Řezáč, Jan; Hobza, Pavel

    2013-05-01

    In this Letter, we compare the recently released semiempirical method PM7 with its predecessor, PM6 with post-SCF corrections. These corrections were introduced in order to improve the description of noncovalent interactions (dispersion, hydrogen bonds and halogen bonds) and have become an integral part of PM7. A large collection of data on noncovalent interactions, covering not only interaction energies but also conformational changes and geometries, is used as a benchmark. Among the methods tested, PM6 with the latest corrections (PM6-D3H4X) yields the best results. PM7 yields only slightly worse results but brings additional improvements in the description of other molecular properties.

  18. Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors

    Czech Academy of Sciences Publication Activity Database

    Dobeš, Petr; Fanfrlík, Jindřich; Řezáč, Jan; Otyepka, M.; Hobza, Pavel

    2011-01-01

    Roč. 25, č. 3 (2011), s. 223-235 ISSN 0920-654X R&D Projects: GA MŠk LC512; GA ČR GAP208/11/0295 Grant - others:European Social Fund(XE) CZ.1.05/2.1.00/03.0058 Institutional research plan: CEZ:AV0Z40550506 Keywords : CDK2 * semiempirical quantum mechanical method PM6-DH2 * drug design Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.386, year: 2011

  19. Semi-empirical modelling of radiation exposure of humans to naturally occurring radioactive materials in a goldmine in Ghana

    International Nuclear Information System (INIS)

    Darko, E. O.; Tetteh, G.K.; Akaho, E.H.K.

    2005-01-01

    A semi-empirical analytical model has been developed and used to assess the radiation doses to workers in a gold mine in Ghana. The gamma dose rates from naturally occurring radioactive materials (uranium-thorium series, potassium-40 and radon concentrations) were related to the annual effective doses for surface and underground mining operations. The calculated effective doses were verified by comparison with field measurements and correlation ratios of 0.94 and 0.93 were obtained, respectively, between calculated and measured data of surface and underground mining. The results agreed with the approved international levels for normal radiation exposure in the mining environment. (au)

  20. Semi-empirical model for the calculation of flow friction factors in wire-wrapped rod bundles

    International Nuclear Information System (INIS)

    Carajilescov, P.; Fernandez y Fernandez, E.

    1981-08-01

    LMFBR fuel elements consist of wire-wrapped rod bundles, with triangular array, with the fluid flowing parallel to the rods. A semi-empirical model is developed in order to obtain the average bundle friction factor, as well as the friction factor for each subchannel. The model also calculates the flow distribution factors. The results are compared to experimental data for geometrical parameters in the range: P(div)D = 1.063 - 1.417, H(div)D = 4 - 50, and are considered satisfactory. (Author) [pt

  1. SWIFT: Semi-empirical and numerically efficient stratospheric ozone chemistry for global climate models

    OpenAIRE

    Kreyling, Daniel; Wohltmann, Ingo; Lehmann, Ralph; Rex, Markus

    2015-01-01

    The SWIFT model is a fast yet accurate chemistry scheme for calculating the chemistry of stratospheric ozone. It is mainly intended for use in Global Climate Models (GCMs), Chemistry Climate Models (CCMs) and Earth System Models (ESMs). For computing time reasons these models often do not employ full stratospheric chem- istry modules, but use prescribed ozone instead. This can lead to insufficient representation between stratosphere and troposphere. The SWIFT stratospheric ozone chem...

  2. Scheme for achieving coherent perfect absorption by anisotropic metamaterials

    KAUST Repository

    Zhang, Xiujuan; Wu, Ying

    2017-01-01

    in conjunction with retrieval method to determine practical metamaterial absorbers. The scheme is scalable to frequencies and applicable to various incident angles. Numerical simulations show that perfect absorption is achieved in the designed absorbers over a

  3. On Converting Secret Sharing Scheme to Visual Secret Sharing Scheme

    Directory of Open Access Journals (Sweden)

    Wang Daoshun

    2010-01-01

    Full Text Available Abstract Traditional Secret Sharing (SS schemes reconstruct secret exactly the same as the original one but involve complex computation. Visual Secret Sharing (VSS schemes decode the secret without computation, but each share is m times as big as the original and the quality of the reconstructed secret image is reduced. Probabilistic visual secret sharing (Prob.VSS schemes for a binary image use only one subpixel to share the secret image; however the probability of white pixels in a white area is higher than that in a black area in the reconstructed secret image. SS schemes, VSS schemes, and Prob. VSS schemes have various construction methods and advantages. This paper first presents an approach to convert (transform a -SS scheme to a -VSS scheme for greyscale images. The generation of the shadow images (shares is based on Boolean XOR operation. The secret image can be reconstructed directly by performing Boolean OR operation, as in most conventional VSS schemes. Its pixel expansion is significantly smaller than that of VSS schemes. The quality of the reconstructed images, measured by average contrast, is the same as VSS schemes. Then a novel matrix-concatenation approach is used to extend the greyscale -SS scheme to a more general case of greyscale -VSS scheme.

  4. Asynchronous discrete event schemes for PDEs

    Science.gov (United States)

    Stone, D.; Geiger, S.; Lord, G. J.

    2017-08-01

    A new class of asynchronous discrete-event simulation schemes for advection-diffusion-reaction equations is introduced, based on the principle of allowing quanta of mass to pass through faces of a (regular, structured) Cartesian finite volume grid. The timescales of these events are linked to the flux on the face. The resulting schemes are self-adaptive, and local in both time and space. Experiments are performed on realistic physical systems related to porous media flow applications, including a large 3D advection diffusion equation and advection diffusion reaction systems. The results are compared to highly accurate reference solutions where the temporal evolution is computed with exponential integrator schemes using the same finite volume discretisation. This allows a reliable estimation of the solution error. Our results indicate a first order convergence of the error as a control parameter is decreased, and we outline a framework for analysis.

  5. Selectively strippable paint schemes

    Science.gov (United States)

    Stein, R.; Thumm, D.; Blackford, Roger W.

    1993-03-01

    In order to meet the requirements of more environmentally acceptable paint stripping processes many different removal methods are under evaluation. These new processes can be divided into mechanical and chemical methods. ICI has developed a paint scheme with intermediate coat and fluid resistant polyurethane topcoat which can be stripped chemically in a short period of time with methylene chloride free and phenol free paint strippers.

  6. Scheme for achieving coherent perfect absorption by anisotropic metamaterials

    KAUST Repository

    Zhang, Xiujuan

    2017-02-22

    We propose a unified scheme to achieve coherent perfect absorption of electromagnetic waves by anisotropic metamaterials. The scheme describes the condition on perfect absorption and offers an inverse design route based on effective medium theory in conjunction with retrieval method to determine practical metamaterial absorbers. The scheme is scalable to frequencies and applicable to various incident angles. Numerical simulations show that perfect absorption is achieved in the designed absorbers over a wide range of incident angles, verifying the scheme. By integrating these absorbers, we further propose an absorber to absorb energy from two coherent point sources.

  7. Scalable Nonlinear Compact Schemes

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Debojyoti [Argonne National Lab. (ANL), Argonne, IL (United States); Constantinescu, Emil M. [Univ. of Chicago, IL (United States); Brown, Jed [Univ. of Colorado, Boulder, CO (United States)

    2014-04-01

    In this work, we focus on compact schemes resulting in tridiagonal systems of equations, specifically the fifth-order CRWENO scheme. We propose a scalable implementation of the nonlinear compact schemes by implementing a parallel tridiagonal solver based on the partitioning/substructuring approach. We use an iterative solver for the reduced system of equations; however, we solve this system to machine zero accuracy to ensure that no parallelization errors are introduced. It is possible to achieve machine-zero convergence with few iterations because of the diagonal dominance of the system. The number of iterations is specified a priori instead of a norm-based exit criterion, and collective communications are avoided. The overall algorithm thus involves only point-to-point communication between neighboring processors. Our implementation of the tridiagonal solver differs from and avoids the drawbacks of past efforts in the following ways: it introduces no parallelization-related approximations (multiprocessor solutions are exactly identical to uniprocessor ones), it involves minimal communication, the mathematical complexity is similar to that of the Thomas algorithm on a single processor, and it does not require any communication and computation scheduling.

  8. An Improved Semi-Empirical Model for Radar Backscattering from Rough Sea Surfaces at X-Band

    Directory of Open Access Journals (Sweden)

    Taekyeong Jin

    2018-04-01

    Full Text Available We propose an improved semi-empirical scattering model for X-band radar backscattering from rough sea surfaces. This new model has a wider validity range of wind speeds than does the existing semi-empirical sea spectrum (SESS model. First, we retrieved the small-roughness parameters from the sea surfaces, which were numerically generated using the Pierson-Moskowitz spectrum and measurement datasets for various wind speeds. Then, we computed the backscattering coefficients of the small-roughness surfaces for various wind speeds using the integral equation method model. Finally, the large-roughness characteristics were taken into account by integrating the small-roughness backscattering coefficients multiplying them with the surface slope probability density function for all possible surface slopes. The new model includes a wind speed range below 3.46 m/s, which was not covered by the existing SESS model. The accuracy of the new model was verified with two measurement datasets for various wind speeds from 0.5 m/s to 14 m/s.

  9. The performance of selected semi-empirical and DFT methods in studying C₆₀ fullerene derivatives.

    Science.gov (United States)

    Sikorska, Celina; Puzyn, Tomasz

    2015-11-13

    The capability of reproducing the open circuit voltages (V(oc)) of 15 representative C60 fullerene derivatives was tested using the selected quantum mechanical methods (B3LYP, PM6, and PM7) together with the two one-electron basis sets. Certain theoretical treatments (e.g. PM6) were found to be satisfactory for preliminary estimates of the open circuit voltages (V(oc)), whereas the use of the B3LYP/6-31G(d) approach has been proven to assure highly accurate results. We also examined the structural similarity of 19 fullerene derivatives by employing principle component analysis (PCA). In order to express the structural features of the studied compounds we used molecular descriptors calculated with semi-empirical (PM6 and PM7) and density functional (B3LYP/6-31G(d)) methods separately. In performing PCA, we noticed that semi-empirical methods (i.e. PM6 and PM7) seem satisfactory for molecules, in which one can distinguish the aromatic and the aliphatic parts in the cyclopropane ring of PCBM (phenyl-C61-buteric acid methyl ester) and they significantly overestimate the energy of the highest occupied molecular orbital (E(HOMO)). The use of the B3LYP functional, however, is recommended for studying methanofullerenes, which closely resemble the structure of PCBM, and for their modifications.

  10. Calculation of bulk etch rate’s semi-empirical equation for polymer track membranes in stationary and dynamic modes

    Directory of Open Access Journals (Sweden)

    A. Mashentseva

    2013-05-01

    Full Text Available One of the most urgent and extremely social problems in environmental safeties area in Kazakhstan is providing the population of all regions of the country with quality drinking water. Development of filter elements based on nuclear track-etch membranes may be considered as one of best solutions this problem. The values of bulk etch rate and activation energy were calculated in view the effect of temperature, alkaline solution concentration as well as stirring effect. The semi-empirical equation of the bulk etch rate for PET track membranes was calculated. As a result of theoretical and experimental studies a semi-empirical equation of the bulk etch rate VB=3.4∙1012∙C2.07∙exp(-0.825/kT for 12 microns PET film, irradiated by ions 84Kr15+ (energy of 1.75 MeV/nucleon at the heavy ion accelerator DC-60 in Astana branch of the INP NNC RK, was obtained. 

  11. a Thtee-Dimensional Variational Assimilation Scheme for Satellite Aod

    Science.gov (United States)

    Liang, Y.; Zang, Z.; You, W.

    2018-04-01

    A three-dimensional variational data assimilation scheme is designed for satellite AOD based on the IMPROVE (Interagency Monitoring of Protected Visual Environments) equation. The observation operator that simulates AOD from the control variables is established by the IMPROVE equation. All of the 16 control variables in the assimilation scheme are the mass concentrations of aerosol species from the Model for Simulation Aerosol Interactions and Chemistry scheme, so as to take advantage of this scheme in providing comprehensive analyses of species concentrations and size distributions as well as be calculating efficiently. The assimilation scheme can save computational resources as the IMPROVE equation is a quadratic equation. A single-point observation experiment shows that the information from the single-point AOD is effectively spread horizontally and vertically.

  12. Adaptive Image Transmission Scheme over Wavelet-Based OFDM System

    Institute of Scientific and Technical Information of China (English)

    GAOXinying; YUANDongfeng; ZHANGHaixia

    2005-01-01

    In this paper an adaptive image transmission scheme is proposed over Wavelet-based OFDM (WOFDM) system with Unequal error protection (UEP) by the design of non-uniform signal constellation in MLC. Two different data division schemes: byte-based and bitbased, are analyzed and compared. Different bits are protected unequally according to their different contribution to the image quality in bit-based data division scheme, which causes UEP combined with this scheme more powerful than that with byte-based scheme. Simulation results demonstrate that image transmission by UEP with bit-based data division scheme presents much higher PSNR values and surprisingly better image quality. Furthermore, by considering the tradeoff of complexity and BER performance, Haar wavelet with the shortest compactly supported filter length is the most suitable one among orthogonal Daubechies wavelet series in our proposed system.

  13. A hybrid pi control scheme for airship hovering

    International Nuclear Information System (INIS)

    Ashraf, Z.; Choudhry, M.A.; Hanif, A.

    2012-01-01

    Airship provides us many attractive applications in aerospace industry including transportation of heavy payloads, tourism, emergency management, communication, hover and vision based applications. Hovering control of airship has many utilizations in different engineering fields. However, it is a difficult problem to sustain the hover condition maintaining controllability. So far, different solutions have been proposed in literature but most of them are difficult in analysis and implementation. In this paper, we have presented a simple and efficient scheme to design a multi input multi output hybrid PI control scheme for airship. It can maintain stability of the plant by rejecting disturbance inputs to ensure robustness. A control scheme based on feedback theory is proposed that uses principles of optimality with integral action for hovering applications. Simulations are carried out in MTALAB for examining the proposed control scheme for hovering in different wind conditions. Comparison of the technique with an existing scheme is performed, describing the effectiveness of control scheme. (author)

  14. A semi-empirical analysis of strong-motion peaks in terms of seismic source, propagation path, and local site conditions

    Science.gov (United States)

    Kamiyama, M.; Orourke, M. J.; Flores-Berrones, R.

    1992-09-01

    A new type of semi-empirical expression for scaling strong-motion peaks in terms of seismic source, propagation path, and local site conditions is derived. Peak acceleration, peak velocity, and peak displacement are analyzed in a similar fashion because they are interrelated. However, emphasis is placed on the peak velocity which is a key ground motion parameter for lifeline earthquake engineering studies. With the help of seismic source theories, the semi-empirical model is derived using strong motions obtained in Japan. In the derivation, statistical considerations are used in the selection of the model itself and the model parameters. Earthquake magnitude M and hypocentral distance r are selected as independent variables and the dummy variables are introduced to identify the amplification factor due to individual local site conditions. The resulting semi-empirical expressions for the peak acceleration, velocity, and displacement are then compared with strong-motion data observed during three earthquakes in the U.S. and Mexico.

  15. Structure, ferroelectric ordering, and semiempirical quantum calculations of lanthanide based metal-organic framework: [Nd(C{sub 4}H{sub 5}O{sub 6})(C{sub 4}H{sub 4}O{sub 6})][3H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Ahmad, Bhat Zahoor; Want, Basharat, E-mail: bawant@kashmiruniversity.ac.in [Solid State Research Laboratory, Department of Physics, University of Kashmir, Srinagar 190006 (India)

    2016-04-14

    We investigate the structure and ferroelectric behavior of a lanthanide based metal-organic framework (MOF), [Nd(C{sub 4}H{sub 5}O{sub 6})(C{sub 4}H{sub 4}O{sub 6})][3H{sub 2}O]. X-ray crystal structure analyses reveal that it crystallizes in the P4{sub 1}2{sub 1}2 space group with Nd centres, coordinated by nine oxygen atoms, forming a distorted capped square antiprismatic geometry. The molecules, bridged by tartrate ligands, form a 2D chiral structure. The 2D sheets are further linked into a 3D porous framework via strong hydrogen-bonding scheme (O-H…O ≈ 2.113 Å). Dielectric studies reveal two anomalies at 295 K and 185 K. The former is a paraelectric-ferroelectric transition, and the later is attributed to the freezing down of the motion of the hydroxyl groups. The phase transition is of second order, and the spontaneous polarization in low temperature phase is attributed to the ordering of protons of hydroxyl groups. The dielectric nonlinearity parameters have been calculated using Landau– Devonshire phenomenological theory. In addition, the most recent semiempirical models, Sparkle/PM7, Sparkle/RM1, and Sparkle/AM1, are tested on the present system to assay the accuracy of semiempirical quantum approaches to predict the geometries of solid MOFs. Our results show that Sparkle/PM7 model is the most accurate to predict the unit cell structure and coordination polyhedron geometry. The semiempirical methods are also used to calculate different ground state molecular properties.

  16. A beacon interval shifting scheme for interference mitigation in body area networks.

    Science.gov (United States)

    Kim, Seungku; Kim, Seokhwan; Kim, Jin-Woo; Eom, Doo-Seop

    2012-01-01

    This paper investigates the issue of interference avoidance in body area networks (BANs). IEEE 802.15 Task Group 6 presented several schemes to reduce such interference, but these schemes are still not proper solutions for BANs. We present a novel distributed TDMA-based beacon interval shifting scheme that reduces interference in the BANs. A design goal of the scheme is to avoid the wakeup period of each BAN coinciding with other networks by employing carrier sensing before a beacon transmission. We analyze the beacon interval shifting scheme and investigate the proper back-off length when the channel is busy. We compare the performance of the proposed scheme with the schemes presented in IEEE 802.15 Task Group 6 using an OMNeT++ simulation. The simulation results show that the proposed scheme has a lower packet loss, energy consumption, and delivery-latency than the schemes of IEEE 802.15 Task Group 6.

  17. ESCAP mobile training scheme.

    Science.gov (United States)

    Yasas, F M

    1977-01-01

    In response to a United Nations resolution, the Mobile Training Scheme (MTS) was set up to provide training to the trainers of national cadres engaged in frontline and supervisory tasks in social welfare and rural development. The training is innovative in its being based on an analysis of field realities. The MTS team consisted of a leader, an expert on teaching methods and materials, and an expert on action research and evaluation. The country's trainers from different departments were sent to villages to work for a short period and to report their problems in fulfilling their roles. From these grass roots experiences, they made an analysis of the job, determining what knowledge, attitude and skills it required. Analysis of daily incidents and problems were used to produce indigenous teaching materials drawn from actual field practice. How to consider the problems encountered through government structures for policy making and decisions was also learned. Tasks of the students were to identify the skills needed for role performance by job analysis, daily diaries and project histories; to analyze the particular community by village profiles; to produce indigenous teaching materials; and to practice the role skills by actual role performance. The MTS scheme was tried in Nepal in 1974-75; 3 training programs trained 25 trainers and 51 frontline workers; indigenous teaching materials were created; technical papers written; and consultations were provided. In Afghanistan the scheme was used in 1975-76; 45 participants completed the training; seminars were held; and an ongoing Council was created. It is hoped that the training program will be expanded to other countries.

  18. Bonus schemes and trading activity

    NARCIS (Netherlands)

    Pikulina, E.S.; Renneboog, L.D.R.; ter Horst, J.R.; Tobler, P.N.

    2014-01-01

    Little is known about how different bonus schemes affect traders' propensity to trade and which bonus schemes improve traders' performance. We study the effects of linear versus threshold bonus schemes on traders' behavior. Traders buy and sell shares in an experimental stock market on the basis of

  19. Succesful labelling schemes

    DEFF Research Database (Denmark)

    Juhl, Hans Jørn; Stacey, Julia

    2001-01-01

    . In the spring of 2001 MAPP carried out an extensive consumer study with special emphasis on the Nordic environmentally friendly label 'the swan'. The purpose was to find out how much consumers actually know and use various labelling schemes. 869 households were contacted and asked to fill in a questionnaire...... it into consideration when I go shopping. The respondent was asked to pick the most suitable answer, which described her use of each label. 29% - also called 'the labelling blind' - responded that they basically only knew the recycling label and the Government controlled organic label 'Ø-mærket'. Another segment of 6...

  20. Scheme of stepmotor control

    International Nuclear Information System (INIS)

    Grashilin, V.A.; Karyshev, Yu.Ya.

    1982-01-01

    A 6-cycle scheme of step motor is described. The block-diagram and the basic circuit of the step motor control are presented. The step motor control comprises a pulse shaper, electronic commutator and power amplifiers. The step motor supply from 6-cycle electronic commutator provides for higher reliability and accuracy than from 3-cycle commutator. The control of step motor work is realised by the program given by the external source of control signals. Time-dependent diagrams for step motor control are presented. The specifications of the step-motor is given

  1. A new chaotic secure communication scheme

    International Nuclear Information System (INIS)

    Hua Changchun; Yang Bo; Ouyang Gaoxiang; Guan Xinping

    2005-01-01

    A new chaotic secure communication scheme is constructed. Unified chaotic system is used to encrypt the emitted signal. Different from the existing chaotic secure communication methods, the useful information is embodied in the parameter of chaotic systems in this Letter. The receiver is designed which can succeed in recovering the former signal. Finally computer simulations are done to verify the proposed methods, and the results show that the obtained theoretic results are feasible and efficient

  2. Optimization of a middle atmosphere diagnostic scheme

    Science.gov (United States)

    Akmaev, Rashid A.

    1997-06-01

    A new assimilative diagnostic scheme based on the use of a spectral model was recently tested on the CIRA-86 empirical model. It reproduced the observed climatology with an annual global rms temperature deviation of 3.2 K in the 15-110 km layer. The most important new component of the scheme is that the zonal forcing necessary to maintain the observed climatology is diagnosed from empirical data and subsequently substituted into the simulation model at the prognostic stage of the calculation in an annual cycle mode. The simulation results are then quantitatively compared with the empirical model, and the above mentioned rms temperature deviation provides an objective measure of the `distance' between the two climatologies. This quantitative criterion makes it possible to apply standard optimization procedures to the whole diagnostic scheme and/or the model itself. The estimates of the zonal drag have been improved in this study by introducing a nudging (Newtonian-cooling) term into the thermodynamic equation at the diagnostic stage. A proper optimal adjustment of the strength of this term makes it possible to further reduce the rms temperature deviation of simulations down to approximately 2.7 K. These results suggest that direct optimization can successfully be applied to atmospheric model parameter identification problems of moderate dimensionality.

  3. Packet reversed packet combining scheme

    International Nuclear Information System (INIS)

    Bhunia, C.T.

    2006-07-01

    The packet combining scheme is a well defined simple error correction scheme with erroneous copies at the receiver. It offers higher throughput combined with ARQ protocols in networks than that of basic ARQ protocols. But packet combining scheme fails to correct errors when the errors occur in the same bit locations of two erroneous copies. In the present work, we propose a scheme that will correct error if the errors occur at the same bit location of the erroneous copies. The proposed scheme when combined with ARQ protocol will offer higher throughput. (author)

  4. A full quantum network scheme

    International Nuclear Information System (INIS)

    Ma Hai-Qiang; Wei Ke-Jin; Yang Jian-Hui; Li Rui-Xue; Zhu Wu

    2014-01-01

    We present a full quantum network scheme using a modified BB84 protocol. Unlike other quantum network schemes, it allows quantum keys to be distributed between two arbitrary users with the help of an intermediary detecting user. Moreover, it has good expansibility and prevents all potential attacks using loopholes in a detector, so it is more practical to apply. Because the fiber birefringence effects are automatically compensated, the scheme is distinctly stable in principle and in experiment. The simple components for every user make our scheme easier for many applications. The experimental results demonstrate the stability and feasibility of this scheme. (general)

  5. Semi-empirical Algorithm for the Retrieval of Ecology-Relevant Water Constituents in Various Aquatic Environments

    Directory of Open Access Journals (Sweden)

    Robert Shuchman

    2009-03-01

    Full Text Available An advanced operational semi-empirical algorithm for processing satellite remote sensing data in the visible region is described. Based on the Levenberg-Marquardt multivariate optimization procedure, the algorithm is developed for retrieving major water colour producing agents: chlorophyll-a, suspended minerals and dissolved organics. Two assurance units incorporated by the algorithm are intended to flag pixels with inaccurate atmospheric correction and specific hydro-optical properties not covered by the applied hydro-optical model. The hydro-optical model is a set of spectral cross-sections of absorption and backscattering of the colour producing agents. The combination of the optimization procedure and a replaceable hydro-optical model makes the developed algorithm not specific to a particular satellite sensor or a water body. The algorithm performance efficiency is amply illustrated for SeaWiFS, MODIS and MERIS images over a variety of water bodies.

  6. New semi-empirical formula for α-decay half-lives of the heavy and superheavy nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Manjunatha, H.C. [Government College for Women, Department of Physics, Kolar, Karnataka (India); Sridhar, K.N. [Government First Grade College, Department of Physics, Kolar, Karnataka (India)

    2017-07-15

    We have succesfully formulated the semi-empirical formula for α-decay half-lives of heavy and superheavy nuclei for different isotopes of the wide atomic-number range 94 < Z < 136. We have considered 2627 isotopes of heavy and superheavy nuclei for the fitting. The value produced by the present formula is compared with that of experiments and other eleven models, i.e. ImSahu, Sahu, Royer10, VS2, UNIV2, SemFIS2, WKB. Sahu16, Densov, VSS and Royer formula. This formula is exclusively for heavy and superheavy nuclei. α-decay is one of the dominant decay mode of superheavy nucleus. By identifying the α-decay mode superheavy nuclei can be detected. This formula helps in predicting the α-decay chains of superheavy nuclei. (orig.)

  7. Semiempirical and ab initio calculations versus dynamic NMR on conformational analysis of cyclohexyl-N,N-dimethylcarbamate

    Directory of Open Access Journals (Sweden)

    Basso Ernani A.

    2001-01-01

    Full Text Available Axial-equatorial conformational proportions for cyclohexyl-N,N-dimethyl carbamate have been measured, for the first time, by the Eliel method, ¹H and 13C dynamic nuclear magnetic resonance (DNMR. The results were compared against those determined by theoretical calculations. By the Eliel method at least five experimentally independent measureables were used in CCl4, CDCl3 and CD3CN. The ¹H and 13C low temperature experiments were performed in CF2Br2/CD2Cl2 . Semiempirical methods MNDO, AM1 and PM3 and ab initio molecular orbital calculations at the HF/STO-3G and HF/6-31G(d,p levels have been performed on the axial and equatorial conformers populations. All applied methods correctly predict the equatorial conformer preference over the axial one. The resulting equatorial preferences determined by NMR data and theoretical calculations are in good agreement.

  8. A semi-empirical concept for the calculation of electron-impact ionization cross sections of neutral and ionized fullerenes

    International Nuclear Information System (INIS)

    Deutsch, H.; Scheier, P.; Maerk, T.D.; Becker, K.

    2002-01-01

    A semi-empirical approach to the calculation of cross section functions (absolute value and energy dependence) for the electron-impact ionization of several neutral and ionized fullerenes C 60 n+ (n =0-3) was developed, for which reliable experimental data have been reported. In particular, it is proposed a modification of the simplistic assumption that the ionization cross section of a cluster/fullerene is given as the product of the monomer ionization cross section and a factor m a , where 'm' is the number of monomers in the ensemble and 'a' is a constant. A comparison between these calculations and the available experimental data reveals good agreement for n = 0,103. In the case of ionization of C 60 2+ (n = 2) the calculation lies significantly below the measured cross section which it was interpret as an indication that additional indirect ionization processes are present for this charge state. (nevyjel)

  9. Semiempirical calculation of van der Waals coefficients for alkali-metal and alkaline-earth-metal atoms

    International Nuclear Information System (INIS)

    Mitroy, J.; Bromley, M.W.J.

    2003-01-01

    The van der Waals coefficients, C 6 , C 8 , and C 10 for the alkali-metal (Li, Na, K, and Rb) and alkaline-earth-metal (Be, Mg, Ca, and Sr) atoms are estimated by a combination of ab initio and semiempirical methods. Polarizabilities and atom-wall coefficients are given as a diagnostic check, and the lowest order nonadiabatic dispersion coefficient, D 8 and the three-body coefficient, C 9 are also presented. The dispersion coefficients are in agreement with the available relativistic many-body perturbation theory calculations. The contribution from the core was included by using constrained sum rules involving the core polarizability and Hartree-Fock expectation values to estimate the f-value distribution

  10. Semiempirical theory of level spacing distribution beyond the Berry-Robnik regime: modeling the localization and the tunneling effects

    International Nuclear Information System (INIS)

    Batistic, Benjamin; Robnik, Marko

    2010-01-01

    In this work we study the level spacing distribution in the classically mixed-type quantum systems (which are generic), exhibiting regular motion on invariant tori for some initial conditions and chaotic motion for the complementary initial conditions. In the asymptotic regime of the sufficiently deep semiclassical limit (sufficiently small effective Planck constant) the Berry and Robnik (1984 J. Phys. A: Math. Gen. 17 2413) picture applies, which is very well established. We present a new quasi-universal semiempirical theory of the level spacing distribution in a regime away from the Berry-Robnik regime (the near semiclassical limit), by describing both the dynamical localization effects of chaotic eigenstates, and the tunneling effects which couple regular and chaotic eigenstates. The theory works extremely well in the 2D mixed-type billiard system introduced by Robnik (1983 J. Phys. A: Math. Gen. 16 3971) and is also tested in other systems (mushroom billiard and Prosen billiard).

  11. Application of the step-wise regression procedure to the semi-empirical formulae of the nuclear binding energy

    International Nuclear Information System (INIS)

    Eissa, E.A.; Ayad, M.; Gashier, F.A.B.

    1984-01-01

    Most of the binding energy semi-empirical terms without the deformation corrections used by P.A. Seeger are arranged in a multiple linear regression form. The stepwise regression procedure with 95% confidence levels for acceptance and rejection of variables is applied for seeking a model for calculating binding energies of even-even (E-E) nuclei through a significance testing of each basic term. Partial F-values are taken as estimates for the significance of each term. The residual standard deviation and the overall F-value are used for selecting the best linear regression model. (E-E) nuclei are taken into sets lying between two successive proton and neutron magic numbers. The present work is in favour of the magic number 126 followed by 164 for the neutrons and indecisive in supporting the recently predicted proton magic number 114 rather than the previous one, 126. (author)

  12. Semiempirical self-consistent polarization description of bulk water, the liquid-vapor interface, and cubic ice.

    Science.gov (United States)

    Murdachaew, Garold; Mundy, Christopher J; Schenter, Gregory K; Laino, Teodoro; Hutter, Jürg

    2011-06-16

    We have applied an efficient electronic structure approach, the semiempirical self-consistent polarization neglect of diatomic differential overlap (SCP-NDDO) method, previously parametrized to reproduce properties of water clusters by Chang, Schenter, and Garrett [ J. Chem. Phys. 2008 , 128 , 164111 ] and now implemented in the CP2K package, to model ambient liquid water at 300 K (both the bulk and the liquid-vapor interface) and cubic ice at 15 and 250 K. The SCP-NDDO potential retains its transferability and good performance across the full range of conditions encountered in the clusters and the bulk phases of water. In particular, we obtain good results for the density, radial distribution functions, enthalpy of vaporization, self-diffusion coefficient, molecular dipole moment distribution, and hydrogen bond populations, in comparison to experimental measurements. © 2011 American Chemical Society

  13. An analytical solution to the shielding of Co 60 teletherapy rooms based on a semiempirical equation of photon attenuation

    International Nuclear Information System (INIS)

    Saez, D.G.; Hernandez, L.; Borroto, M.; Figueredo, M.

    1996-01-01

    A semiempirical equation of polynomial-exponential type is presented to describe the transmission data of Co-60 gamma radiation in finite materials of concrete and lead. This equation and the expression obtained for the relationship of scatter-to-incident exposure made easy the developing in computer of an analytical solution for shielding calculations of Co 60 teletherapy rooms, based on the procedures of the NCRP 49 and Simpkin's method. The standard error in the estimation of parameters is less than 1.7 % except for the attenuation of 150 'o' scattered radiation in concrete that resulted in 6.3 % for one of them. The shielding calculations were compared with the data in NCRP 49 for the same conditions with a correlation better than 99 %

  14. A one-dimensional semi-empirical model considering transition boiling effect for dispersed flow film boiling

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yu-Jou [Institute of Nuclear Engineering and Science, National Tsing Hua University, Hsinchu 30013, Taiwan, ROC (China); Pan, Chin, E-mail: cpan@ess.nthu.edu.tw [Institute of Nuclear Engineering and Science, National Tsing Hua University, Hsinchu 30013, Taiwan, ROC (China); Department of Engineering and System Science, National Tsing Hua University, Hsinchu 30013, Taiwan, ROC (China); Low Carbon Energy Research Center, National Tsing Hua University, Hsinchu 30013, Taiwan, ROC (China)

    2017-05-15

    Highlights: • Seven heat transfer mechanisms are studied numerically by the model. • A semi-empirical method is proposed to account for the transition boiling effect. • The parametric effects on the heat transfer mechanisms are investigated. • The thermal non-equilibrium phenomenon between vapor and droplets is investigated. - Abstract: The objective of this paper is to develop a one-dimensional semi-empirical model for the dispersed flow film boiling considering transition boiling effects. The proposed model consists of conservation equations, i.e., vapor mass, vapor energy, droplet mass and droplet momentum conservation, and a set of closure relations to address the interactions among wall, vapor and droplets. The results show that the transition boiling effect is of vital importance in the dispersed flow film boiling regime, since the flowing situation in the downstream would be influenced by the conditions in the upstream. In addition, the present paper, through evaluating the vapor temperature and the amount of heat transferred to droplets, investigates the thermal non-equilibrium phenomenon under different flowing conditions. Comparison of the wall temperature predictions with the 1394 experimental data in the literature, the present model ranging from system pressure of 30–140 bar, heat flux of 204–1837 kW/m{sup 2} and mass flux of 380–5180 kg/m{sup 2} s, shows very good agreement with RMS of 8.80% and standard deviation of 8.81%. Moreover, the model well depicts the thermal non-equilibrium phenomenon for the dispersed flow film boiling.

  15. A control-oriented real-time semi-empirical model for the prediction of NOx emissions in diesel engines

    International Nuclear Information System (INIS)

    D’Ambrosio, Stefano; Finesso, Roberto; Fu, Lezhong; Mittica, Antonio; Spessa, Ezio

    2014-01-01

    Highlights: • New semi-empirical correlation to predict NOx emissions in diesel engines. • Based on a real-time three-zone diagnostic combustion model. • The model is of fast application, and is therefore suitable for control-oriented applications. - Abstract: The present work describes the development of a fast control-oriented semi-empirical model that is capable of predicting NOx emissions in diesel engines under steady state and transient conditions. The model takes into account the maximum in-cylinder burned gas temperature of the main injection, the ambient gas-to-fuel ratio, the mass of injected fuel, the engine speed and the injection pressure. The evaluation of the temperature of the burned gas is based on a three-zone real-time diagnostic thermodynamic model that has recently been developed by the authors. Two correlations have also been developed in the present study, in order to evaluate the maximum burned gas temperature during the main combustion phase (derived from the three-zone diagnostic model) on the basis of significant engine parameters. The model has been tuned and applied to two diesel engines that feature different injection systems of the indirect acting piezoelectric, direct acting piezoelectric and solenoid type, respectively, over a wide range of steady-state operating conditions. The model has also been validated in transient operation conditions, over the urban and extra-urban phases of an NEDC. It has been shown that the proposed approach is capable of improving the predictive capability of NOx emissions, compared to previous approaches, and is characterized by a very low computational effort, as it is based on a single-equation correlation. It is therefore suitable for real-time applications, and could also be integrated in the engine control unit for closed-loop or feed-forward control tasks

  16. A simple semi-empirical technique for apportioning the impact of roadways on air quality in an urban neighbourhood

    Science.gov (United States)

    Elangasinghe, M. A.; Dirks, K. N.; Singhal, N.; Costello, S. B.; Longley, I.; Salmond, J. A.

    2014-02-01

    Air pollution from the transport sector has a marked effect on human health, so isolating the pollutant contribution from a roadway is important in understanding its impact on the local neighbourhood. This paper proposes a novel technique based on a semi-empirical air pollution model to quantify the impact from a roadway on the air quality of a local neighbourhood using ambient records of a single air pollution monitor. We demonstrate the proposed technique using a case study, in which we quantify the contribution from a major highway with respect to the local background concentration in Auckland, New Zealand. Comparing the diurnal variation of the model-separated background contribution with real measurements from a site upwind of the highway shows that the model estimates are reliable. Amongst all of the pollutants considered, the best estimations of the background were achieved for nitrogen oxides. Although the multi-pronged approach worked well for predominantly vehicle-related pollutants, it could not be used effectively to isolate emissions of PM10 due to the complex and less predictable influence of natural sources (such as marine aerosols). The proposed approach is useful in situations where ambient records from an upwind background station are not available (as required by other techniques) and is potentially transferable to situations such as intersections and arterial roads. Applying this technique to longer time series could help to understand the changes in pollutant concentrations from the road and background sources for different emission scenarios, for different years or seasons. Modelling results also show the potential of such a hybrid semi-empirical models to contribute to our understanding of the physical parameters determining air quality and to validate emissions inventory data.

  17. A novel grain cluster-based homogenization scheme

    International Nuclear Information System (INIS)

    Tjahjanto, D D; Eisenlohr, P; Roters, F

    2010-01-01

    An efficient homogenization scheme, termed the relaxed grain cluster (RGC), for elasto-plastic deformations of polycrystals is presented. The scheme is based on a generalization of the grain cluster concept. A volume element consisting of eight (= 2 × 2 × 2) hexahedral grains is considered. The kinematics of the RGC scheme is formulated within a finite deformation framework, where the relaxation of the local deformation gradient of each individual grain is connected to the overall deformation gradient by the, so-called, interface relaxation vectors. The set of relaxation vectors is determined by the minimization of the constitutive energy (or work) density of the overall cluster. An additional energy density associated with the mismatch at the grain boundaries due to relaxations is incorporated as a penalty term into the energy minimization formulation. Effectively, this penalty term represents the kinematical condition of deformation compatibility at the grain boundaries. Simulations have been performed for a dual-phase grain cluster loaded in uniaxial tension. The results of the simulations are presented and discussed in terms of the effective stress–strain response and the overall deformation anisotropy as functions of the penalty energy parameters. In addition, the prediction of the RGC scheme is compared with predictions using other averaging schemes, as well as to the result of direct finite element (FE) simulation. The comparison indicates that the present RGC scheme is able to approximate FE simulation results of relatively fine discretization at about three orders of magnitude lower computational cost

  18. Update schemes of multi-velocity floor field cellular automaton for pedestrian dynamics

    Science.gov (United States)

    Luo, Lin; Fu, Zhijian; Cheng, Han; Yang, Lizhong

    2018-02-01

    Modeling pedestrian movement is an interesting problem both in statistical physics and in computational physics. Update schemes of cellular automaton (CA) models for pedestrian dynamics govern the schedule of pedestrian movement. Usually, different update schemes make the models behave in different ways, which should be carefully recalibrated. Thus, in this paper, we investigated the influence of four different update schemes, namely parallel/synchronous scheme, random scheme, order-sequential scheme and shuffled scheme, on pedestrian dynamics. The multi-velocity floor field cellular automaton (FFCA) considering the changes of pedestrians' moving properties along walking paths and heterogeneity of pedestrians' walking abilities was used. As for parallel scheme only, the collisions detection and resolution should be considered, resulting in a great difference from any other update schemes. For pedestrian evacuation, the evacuation time is enlarged, and the difference in pedestrians' walking abilities is better reflected, under parallel scheme. In face of a bottleneck, for example a exit, using a parallel scheme leads to a longer congestion period and a more dispersive density distribution. The exit flow and the space-time distribution of density and velocity have significant discrepancies under four different update schemes when we simulate pedestrian flow with high desired velocity. Update schemes may have no influence on pedestrians in simulation to create tendency to follow others, but sequential and shuffled update scheme may enhance the effect of pedestrians' familiarity with environments.

  19. High Order Semi-Lagrangian Advection Scheme

    Science.gov (United States)

    Malaga, Carlos; Mandujano, Francisco; Becerra, Julian

    2014-11-01

    In most fluid phenomena, advection plays an important roll. A numerical scheme capable of making quantitative predictions and simulations must compute correctly the advection terms appearing in the equations governing fluid flow. Here we present a high order forward semi-Lagrangian numerical scheme specifically tailored to compute material derivatives. The scheme relies on the geometrical interpretation of material derivatives to compute the time evolution of fields on grids that deform with the material fluid domain, an interpolating procedure of arbitrary order that preserves the moments of the interpolated distributions, and a nonlinear mapping strategy to perform interpolations between undeformed and deformed grids. Additionally, a discontinuity criterion was implemented to deal with discontinuous fields and shocks. Tests of pure advection, shock formation and nonlinear phenomena are presented to show performance and convergence of the scheme. The high computational cost is considerably reduced when implemented on massively parallel architectures found in graphic cards. The authors acknowledge funding from Fondo Sectorial CONACYT-SENER Grant Number 42536 (DGAJ-SPI-34-170412-217).

  20. Sensitivity experiments of a regional climate model to the different convective schemes over Central Africa

    Science.gov (United States)

    Armand J, K. M.

    2017-12-01

    In this study, version 4 of the regional climate model (RegCM4) is used to perform 6 years simulation including one year for spin-up (from January 2001 to December 2006) over Central Africa using four convective schemes: The Emmanuel scheme (MIT), the Grell scheme with Arakawa-Schulbert closure assumption (GAS), the Grell scheme with Fritsch-Chappell closure assumption (GFC) and the Anthes-Kuo scheme (Kuo). We have investigated the ability of the model to simulate precipitation, surface temperature, wind and aerosols optical depth. Emphasis in the model results were made in December-January-February (DJF) and July-August-September (JAS) periods. Two subregions have been identified for more specific analysis namely: zone 1 which corresponds to the sahel region mainly classified as desert and steppe and zone 2 which is a region spanning the tropical rain forest and is characterised by a bimodal rain regime. We found that regardless of periods or simulated parameters, MIT scheme generally has a tendency to overestimate. The GAS scheme is more suitable in simulating the aforementioned parameters, as well as the diurnal cycle of precipitations everywhere over the study domain irrespective of the season. In JAS, model results are similar in the representation of regional wind circulation. Apart from the MIT scheme, all the convective schemes give the same trends in aerosols optical depth simulations. Additional experiment reveals that the use of BATS instead of Zeng scheme to calculate ocean flux appears to improve the quality of the model simulations.

  1. Modified Aggressive Packet Combining Scheme

    International Nuclear Information System (INIS)

    Bhunia, C.T.

    2010-06-01

    In this letter, a few schemes are presented to improve the performance of aggressive packet combining scheme (APC). To combat error in computer/data communication networks, ARQ (Automatic Repeat Request) techniques are used. Several modifications to improve the performance of ARQ are suggested by recent research and are found in literature. The important modifications are majority packet combining scheme (MjPC proposed by Wicker), packet combining scheme (PC proposed by Chakraborty), modified packet combining scheme (MPC proposed by Bhunia), and packet reversed packet combining (PRPC proposed by Bhunia) scheme. These modifications are appropriate for improving throughput of conventional ARQ protocols. Leung proposed an idea of APC for error control in wireless networks with the basic objective of error control in uplink wireless data network. We suggest a few modifications of APC to improve its performance in terms of higher throughput, lower delay and higher error correction capability. (author)

  2. Transmission usage cost allocation schemes

    International Nuclear Information System (INIS)

    Abou El Ela, A.A.; El-Sehiemy, R.A.

    2009-01-01

    This paper presents different suggested transmission usage cost allocation (TCA) schemes to the system individuals. Different independent system operator (ISO) visions are presented using the proportional rata and flow-based TCA methods. There are two proposed flow-based TCA schemes (FTCA). The first FTCA scheme generalizes the equivalent bilateral exchanges (EBE) concepts for lossy networks through two-stage procedure. The second FTCA scheme is based on the modified sensitivity factors (MSF). These factors are developed from the actual measurements of power flows in transmission lines and the power injections at different buses. The proposed schemes exhibit desirable apportioning properties and are easy to implement and understand. Case studies for different loading conditions are carried out to show the capability of the proposed schemes for solving the TCA problem. (author)

  3. Robust Model Predictive Control Schemes for Tracking Setpoints

    Directory of Open Access Journals (Sweden)

    Vu Trieu Minh

    2010-01-01

    Full Text Available This paper briefly reviews the development of nontracking robust model predictive control (RMPC schemes for uncertain systems using linear matrix inequalities (LMIs subject to input saturated and softened state constraints. Then we develop two new tracking setpoint RMPC schemes with common Lyapunov function and with zero terminal equality subject to input saturated and softened state constraints. The novel tracking setpoint RMPC schemes are able to stabilize uncertain systems once the output setpoints lead to the violation of the state constraints. The state violation can be regulated by changing the value of the weighting factor. A brief comparative simulation study of the two tracking setpoint RMPC schemes is done via simple examples to demonstrate the ability of the softened state constraint schemes. Finally, some features of future research from this study are discussed.

  4. Performance of the IEEE 802.3 EPON registration scheme under high load

    Science.gov (United States)

    Bhatia, Swapnil P.; Bartos, Radim

    2004-09-01

    The proposed standard for the IEEE 802.3 Ethernet Passive Optical Network includes a random delayed transmission scheme for registration of new nodes. Although the scheme performs well on low loads, our simulation demonstrates the degraded and undesirable performance of the scheme at higher loads. We propose a simple modification to the current scheme that increases its range of operation and is compatible with the IEEE draft standard. We demonstrate the improvement in performance gained without any significant increase in registration delay.

  5. Analysis of Intercarrier Interference Cancellation Scheme in OFDM Systems

    Directory of Open Access Journals (Sweden)

    Nasir Salh Almisbah

    2012-06-01

    Full Text Available Abstract: Orthogonal Frequency Division Multiplexing (OFDM is an emerging multi-carrier modulation scheme, which has been adopted for several wireless standards such as IEEE 802.11a and HiperLAN2. In OFDM systems, the performance is very sensitive to subcarrier frequency errors (offset. This paper shows the analysis and derivations of intercarrier interference (ICI complex gain that used in self-cancellation scheme and its dependence on subcarrier frequency offset. Simulation shows that better improvement in performance is achieved for systems that use this cancellation scheme. Moreover, analysis and simulation show that theoretical carrier-to-interference ratio (CIR for OFDM with cancellation scheme is greater than conventional one by more than 14dB.

  6. Semi-empirical approach for calibration of CR-39 detectors in diffusion chambers for radon measurements

    Energy Technology Data Exchange (ETDEWEB)

    Pereyra A, P.; Lopez H, M. E. [Pontificia Universidad Catolica del Peru, Av. Universitaria 1801, San Miguel Lima 32 (Peru); Palacios F, D.; Sajo B, L. [Universidad Simon Bolivar, Laboratorio de Fisica Nuclear, Apartado 89000 Caracas (Venezuela, Bolivarian Republic of); Valdivia, P., E-mail: ppereyr@pucp.edu.pe [Universidad Nacional de Ingenieria, Av. Tupac Amaru s/n, Rimac, Lima 25 (Peru)

    2016-10-15

    Simulated and measured calibration of PADC detectors is given for cylindrical diffusion chambers employed in environmental radon measurements. The method is based on determining the minimum alpha energy (E{sub min}), average critical angle (<Θ{sub c}>), and fraction of {sup 218}Po atoms; the volume of the chamber (f{sub 1}), are compared to commercially available devices. Radon concentration for exposed detectors is obtained from induced track densities and the well-established calibration coefficient for NRPB monitor. Calibration coefficient of a PADC detector in a cylindrical diffusion chamber of any size is determined under the same chemical etching conditions and track analysis methodology. In this study the results of numerical examples and comparison between experimental calibration coefficients and simulation purpose made code. Results show that the developed method is applicable when uncertainties of 10% are acceptable. (Author)

  7. Semi-empirical approach for calibration of CR-39 detectors in diffusion chambers for radon measurements

    International Nuclear Information System (INIS)

    Pereyra A, P.; Lopez H, M. E.; Palacios F, D.; Sajo B, L.; Valdivia, P.

    2016-10-01

    Simulated and measured calibration of PADC detectors is given for cylindrical diffusion chambers employed in environmental radon measurements. The method is based on determining the minimum alpha energy (E min ), average critical angle (<Θ c >), and fraction of 218 Po atoms; the volume of the chamber (f 1 ), are compared to commercially available devices. Radon concentration for exposed detectors is obtained from induced track densities and the well-established calibration coefficient for NRPB monitor. Calibration coefficient of a PADC detector in a cylindrical diffusion chamber of any size is determined under the same chemical etching conditions and track analysis methodology. In this study the results of numerical examples and comparison between experimental calibration coefficients and simulation purpose made code. Results show that the developed method is applicable when uncertainties of 10% are acceptable. (Author)

  8. Towards the ultimate variance-conserving convection scheme

    International Nuclear Information System (INIS)

    Os, J.J.A.M. van; Uittenbogaard, R.E.

    2004-01-01

    In the past various arguments have been used for applying kinetic energy-conserving advection schemes in numerical simulations of incompressible fluid flows. One argument is obeying the programmed dissipation by viscous stresses or by sub-grid stresses in Direct Numerical Simulation and Large Eddy Simulation, see e.g. [Phys. Fluids A 3 (7) (1991) 1766]. Another argument is that, according to e.g. [J. Comput. Phys. 6 (1970) 392; 1 (1966) 119], energy-conserving convection schemes are more stable i.e. by prohibiting a spurious blow-up of volume-integrated energy in a closed volume without external energy sources. In the above-mentioned references it is stated that nonlinear instability is due to spatial truncation rather than to time truncation and therefore these papers are mainly concerned with the spatial integration. In this paper we demonstrate that discretized temporal integration of a spatially variance-conserving convection scheme can induce non-energy conserving solutions. In this paper the conservation of the variance of a scalar property is taken as a simple model for the conservation of kinetic energy. In addition, the derivation and testing of a variance-conserving scheme allows for a clear definition of kinetic energy-conserving advection schemes for solving the Navier-Stokes equations. Consequently, we first derive and test a strictly variance-conserving space-time discretization for the convection term in the convection-diffusion equation. Our starting point is the variance-conserving spatial discretization of the convection operator presented by Piacsek and Williams [J. Comput. Phys. 6 (1970) 392]. In terms of its conservation properties, our variance-conserving scheme is compared to other spatially variance-conserving schemes as well as with the non-variance-conserving schemes applied in our shallow-water solver, see e.g. [Direct and Large-eddy Simulation Workshop IV, ERCOFTAC Series, Kluwer Academic Publishers, 2001, pp. 409-287

  9. Investigation of naproxen drug using mass spectrometry, thermal analyses and semi-empirical molecular orbital calculation

    Directory of Open Access Journals (Sweden)

    M.A. Zayed

    2017-03-01

    Full Text Available Naproxen (C14H14O3 is a non-steroidal anti-inflammatory drug (NSAID. It is important to investigate its structure to know the active groups and weak bonds responsible for medical activity. In the present study, naproxen was investigated by mass spectrometry (MS, thermal analysis (TA measurements (TG/DTG and DTA and confirmed by semi empirical molecular orbital (MO calculation, using PM3 procedure. These calculations included, bond length, bond order, bond strain, partial charge distribution, ionization energy and heat of formation (ΔHf. The mass spectra and thermal analysis fragmentation pathways were proposed and compared to select the most suitable scheme representing the correct fragmentation pathway of the drug in both techniques. The PM3 procedure reveals that the primary cleavage site of the charged molecule is the rupture of the COOH group (lowest bond order and high strain which followed by CH3 loss of the methoxy group. Thermal analysis of the neutral drug reveals a high response to the temperature variation with very fast rate. It decomposed in several sequential steps in the temperature range 80–400 °C. These mass losses appear as two endothermic and one exothermic peaks which required energy values of 255.42, 10.67 and 371.49 J g−1 respectively. The initial thermal ruptures are similar to that obtained by mass spectral fragmentation (COOH rupture. It was followed by the loss of the methyl group and finally by ethylene loss. Therefore, comparison between MS and TA helps in selection of the proper pathway representing its fragmentation. This comparison is successfully confirmed by MO-calculation.

  10. Achieving bifunctional cloak via combination of passive and active schemes

    Science.gov (United States)

    Lan, Chuwen; Bi, Ke; Gao, Zehua; Li, Bo; Zhou, Ji

    2016-11-01

    In this study, a simple and delicate approach to realizing manipulation of multi-physics field simultaneously through combination of passive and active schemes is proposed. In the design, one physical field is manipulated with passive scheme while the other with active scheme. As a proof of this concept, a bifunctional device is designed and fabricated to behave as electric and thermal invisibility cloak simultaneously. It is found that the experimental results are consistent with the simulated ones well, confirming the feasibility of our method. Furthermore, the proposed method could also be extended to other multi-physics fields, which might lead to potential applications in thermal, electric, and acoustic areas.

  11. Dynamic droop scheme considering effect of intermittent renewable energy source

    DEFF Research Database (Denmark)

    Wang, Yanbo; Chen, Zhe; Deng, Fujin

    2016-01-01

    This paper presents a dynamic droop control scheme for islanded microgrids dominated by intermittent renewable energy sources, which is able to perform desirable power sharing in the presence of renewable energy source fluctuation. First, allowable maximum power points of wind generator and PV...... flexibility and effectiveness in the presence of the renewable energy sources fluctuation....... controller of each DG unit is activated through local logic variable inferred by wind speed and solar insolation information. Simulation results are given for validating the droop control scheme. The proposed dynamic droop scheme preserves the advantage of conventional droop control method, and provides...

  12. A novel quantum steganography scheme for color images

    Science.gov (United States)

    Li, Panchi; Liu, Xiande

    In quantum image steganography, embedding capacity and security are two important issues. This paper presents a novel quantum steganography scheme using color images as cover images. First, the secret information is divided into 3-bit segments, and then each 3-bit segment is embedded into the LSB of one color pixel in the cover image according to its own value and using Gray code mapping rules. Extraction is the inverse of embedding. We designed the quantum circuits that implement the embedding and extracting process. The simulation results on a classical computer show that the proposed scheme outperforms several other existing schemes in terms of embedding capacity and security.

  13. Numerical simulation of thermal radiation from smoking flames; Numerische Simulation der Waermestrahlung von russenden Flammen

    Energy Technology Data Exchange (ETDEWEB)

    Koch, T. [Duisburg Univ. (Gesamthochschule) (Germany). Lehrstuhl fuer Technische Chemie; Staus, S. [Duisburg Univ. (Gesamthochschule) (Germany). Lehrstuhl fuer Technische Chemie; Schoenbucher, A. [Duisburg Univ. (Gesamthochschule) (Germany). Lehrstuhl fuer Technische Chemie

    1997-08-01

    After presenting the most common semi-empirical simulation model, the authors describe the newly developed field model and its modules with their mathematical and physical fundamentals. First results are presented for the calculation of a diffusion flame. (orig./GL) [Deutsch] In der vorliegenden Arbeit wird, nach einer Darstellung der gebraeuchlichen halbempirischen Simulationsmodelle, das entwickelte Feldmodell beschrieben und seine einzelnen Module mit ihren mathematischen und physikalischen Grundlagen vorgestellt. Im Anschluss werden erste Ergebnisse fuer die Berechnung einer Diffusionsflamme aufgezeigt. (orig./GL)

  14. Energy transport in ASDEX in relation to theoretical and semi-empirical transport coefficients

    International Nuclear Information System (INIS)

    Gruber, O.; Wunderlich, R.; Lackner, K.; Schneider, W.

    1989-09-01

    A comparison of measurements with theoretically predicted energy transport coefficients has been done for Ohmic and NBI-heated discharges using both analysis and simulation codes. The contribution of strong electrostatic turbulence given by the η i -driven modes to the ion heat conductivity is very successful in explaining the observed response of confinement to density profile changes and is found to be even in good quantitative agreement. Regarding the electron branch, a combination of trapped electron driven turbulence and resistive ballooning modes might be a promising model to explain both the correct power and density dependence of confinement time, and the observed radial dependence of the electron heat conductivity. (orig.)

  15. Coordinated renewable energy support schemes

    DEFF Research Database (Denmark)

    Morthorst, P.E.; Jensen, S.G.

    2006-01-01

    . The first example covers countries with regional power markets that also regionalise their support schemes, the second countries with separate national power markets that regionalise their support schemes. The main findings indicate that the almost ideal situation exists if the region prior to regionalising...

  16. CANONICAL BACKWARD DIFFERENTIATION SCHEMES FOR ...

    African Journals Online (AJOL)

    This paper describes a new nonlinear backward differentiation schemes for the numerical solution of nonlinear initial value problems of first order ordinary differential equations. The schemes are based on rational interpolation obtained from canonical polynomials. They are A-stable. The test problems show that they give ...

  17. A Dynamic Reallocation Based Window Access Scheme for Enhancing QoS of Vehicular Ad-hoc Networks (VANETs

    Directory of Open Access Journals (Sweden)

    Md. Amirul Islam

    2018-01-01

    Full Text Available This article proposes a new MAC scheme for Vehicle-to-Infrastructure (V2I communications that dynamically reallocates unused TDMA slots. By maintaining a balanced waiting time, the proposed TDMA based scheduling scheme allocates TDMA slots in a rational way to minimize merging and one-hop neighboring collision. The proposed scheme ensures dynamic reallocation of unused slots by using “time slot reassignment” mechanism. The scheme has been simulated in VEINS framework of OMNET++ network simulator and its performance has been compared with other conventional protocols. Experimental results show that our scheme performs better than existing schemes in terms of successfully transmitted data packets.

  18. Semi-empirical models for the estimation of clear sky solar global and direct normal irradiances in the tropics

    International Nuclear Information System (INIS)

    Janjai, S.; Sricharoen, K.; Pattarapanitchai, S.

    2011-01-01

    Highlights: → New semi-empirical models for predicting clear sky irradiance were developed. → The proposed models compare favorably with other empirical models. → Performance of proposed models is comparable with that of widely used physical models. → The proposed models have advantage over the physical models in terms of simplicity. -- Abstract: This paper presents semi-empirical models for estimating global and direct normal solar irradiances under clear sky conditions in the tropics. The models are based on a one-year period of clear sky global and direct normal irradiances data collected at three solar radiation monitoring stations in Thailand: Chiang Mai (18.78 o N, 98.98 o E) located in the North of the country, Nakhon Pathom (13.82 o N, 100.04 o E) in the Centre and Songkhla (7.20 o N, 100.60 o E) in the South. The models describe global and direct normal irradiances as functions of the Angstrom turbidity coefficient, the Angstrom wavelength exponent, precipitable water and total column ozone. The data of Angstrom turbidity coefficient, wavelength exponent and precipitable water were obtained from AERONET sunphotometers, and column ozone was retrieved from the OMI/AURA satellite. Model validation was accomplished using data from these three stations for the data periods which were not included in the model formulation. The models were also validated against an independent data set collected at Ubon Ratchathani (15.25 o N, 104.87 o E) in the Northeast. The global and direct normal irradiances calculated from the models and those obtained from measurements are in good agreement, with the root mean square difference (RMSD) of 7.5% for both global and direct normal irradiances. The performance of the models was also compared with that of other models. The performance of the models compared favorably with that of empirical models. Additionally, the accuracy of irradiances predicted from the proposed model are comparable with that obtained from some

  19. Semi-empirical device model for Cu2ZnSn(S,Se)4 solar cells

    Science.gov (United States)

    Gokmen, Tayfun; Gunawan, Oki; Mitzi, David B.

    2014-07-01

    We present a device model for the hydrazine processed kesterite Cu2ZnSn(S,Se)4 (CZTSSe) solar cell with a world record efficiency of ˜12.6%. Detailed comparison of the simulation results, performed using wxAMPS software, to the measured device parameters shows that our model captures the vast majority of experimental observations, including VOC, JSC, FF, and efficiency under normal operating conditions, and temperature vs. VOC, sun intensity vs. VOC, and quantum efficiency. Moreover, our model is consistent with material properties derived from various techniques. Interestingly, this model does not have any interface defects/states, suggesting that all the experimentally observed features can be accounted for by the bulk properties of CZTSSe. An electrical (mobility) gap that is smaller than the optical gap is critical to fit the VOC data. These findings point to the importance of tail states in CZTSSe solar cells.

  20. Semi-empirical device model for Cu2ZnSn(S,Se)4 solar cells

    International Nuclear Information System (INIS)

    Gokmen, Tayfun; Gunawan, Oki; Mitzi, David B.

    2014-01-01

    We present a device model for the hydrazine processed kesterite Cu 2 ZnSn(S,Se) 4 (CZTSSe) solar cell with a world record efficiency of ∼12.6%. Detailed comparison of the simulation results, performed using wxAMPS software, to the measured device parameters shows that our model captures the vast majority of experimental observations, including V OC , J SC , FF, and efficiency under normal operating conditions, and temperature vs. V OC , sun intensity vs. V OC , and quantum efficiency. Moreover, our model is consistent with material properties derived from various techniques. Interestingly, this model does not have any interface defects/states, suggesting that all the experimentally observed features can be accounted for by the bulk properties of CZTSSe. An electrical (mobility) gap that is smaller than the optical gap is critical to fit the V OC data. These findings point to the importance of tail states in CZTSSe solar cells.

  1. Semi-empirical model for optimising future heavy-ion luminosity of the LHC

    CERN Document Server

    Schaumann, M

    2014-01-01

    The wide spectrum of intensities and emittances imprinted on the LHC Pb bunches during the accumulation of bunch trains in the injector chain result in a significant spread in the single bunch luminosities and lifetimes in collision. Based on the data collected in the 2011 Pb-Pb run, an empirical model is derived to predict the single-bunch peak luminosity depending on the bunch’s position within the beam. In combination with this model, simulations of representative bunches are used to estimate the luminosity evolution for the complete ensemble of bunches. Several options are being considered to improve the injector performance and to increase the number of bunches in the LHC, leading to several potential injection scenarios, resulting in different peak and integrated luminosities. The most important options for after the long shutdown (LS) 1 and 2 are evaluated and compared.

  2. Semi-empirical determination of the diffusion coefficient of the Fricke Xylenol Gel dosimeter through finite difference methods; Determinacao semi-empirica do coeficiente de difusao do dosimetro Fricke Xilenol Gel atraves do metodo de diferencas finitas

    Energy Technology Data Exchange (ETDEWEB)

    Nascimento, E.O.; Oliveira, L.N., E-mail: lucas@ifg.edu.br [Instituto Federal de Educacao, Ciencia e Tecnologia de Goias (IFG), Goiania, GO (Brazil)

    2014-11-01

    Partial Differential Equations (PDE) can model natural phenomena, such as related to physics, chemistry and engineering. For these classes of equations, analytical solutions are difficult to be obtained, so a computational approach is indicted. In this context, the Finite Difference Method (FDM) can provide useful tools for the field of Medical Physics. In this study, is described the implementation of a computational mesh, in order to be used in determining the Diffusion Coefficient (DC) of the Fricke Xylenol Gel dosimeter (FXG). The initial and boundary conditions both referred by experimental factors are modelled in FDM, thus making a semi-empirical study in determining the DC. Together, the method of Reflection and Superposition (SRM) and the analysis of experimental data, served as first validation for the simulation. Such methodologies interface generated concordant results for a range of error of 3% in concentration lines for small times when compared to the analytical solution. The result for the DC was 0.43 mm{sup 2} /h. This value is in concordance with measures parameters range found in polymer gels dosimeters: 0.3-2.0 mm{sup 2} /h. Therefore, the application of computer simulation methodology supported by the FDM may be used in determining the diffusion coefficient in FXG dosimeter. (author)

  3. Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.

    Science.gov (United States)

    Shen, Lin; Wu, Jingheng; Yang, Weitao

    2016-10-11

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

  4. Development of a parameterization scheme of mesoscale convective systems

    International Nuclear Information System (INIS)

    Cotton, W.R.

    1994-01-01

    The goal of this research is to develop a parameterization scheme of mesoscale convective systems (MCS) including diabatic heating, moisture and momentum transports, cloud formation, and precipitation. The approach is to: Perform explicit cloud-resolving simulation of MCSs; Perform statistical analyses of simulated MCSs to assist in fabricating a parameterization, calibrating coefficients, etc.; Test the parameterization scheme against independent field data measurements and in numerical weather prediction (NWP) models emulating general circulation model (GCM) grid resolution. Thus far we have formulated, calibrated, implemented and tested a deep convective engine against explicit Florida sea breeze convection and in coarse-grid regional simulations of mid-latitude and tropical MCSs. Several explicit simulations of MCSs have been completed, and several other are in progress. Analysis code is being written and run on the explicitly simulated data

  5. Third Order Reconstruction of the KP Scheme for Model of River Tinnelva

    Directory of Open Access Journals (Sweden)

    Susantha Dissanayake

    2017-01-01

    Full Text Available The Saint-Venant equation/Shallow Water Equation is used to simulate flow of river, flow of liquid in an open channel, tsunami etc. The Kurganov-Petrova (KP scheme which was developed based on the local speed of discontinuity propagation, can be used to solve hyperbolic type partial differential equations (PDEs, hence can be used to solve the Saint-Venant equation. The KP scheme is semi discrete: PDEs are discretized in the spatial domain, resulting in a set of Ordinary Differential Equations (ODEs. In this study, the common 2nd order KP scheme is extended into 3rd order scheme while following the Weighted Essentially Non-Oscillatory (WENO and Central WENO (CWENO reconstruction steps. Both the 2nd order and 3rd order schemes have been used in simulation in order to check the suitability of the KP schemes to solve hyperbolic type PDEs. The simulation results indicated that the 3rd order KP scheme shows some better stability compared to the 2nd order scheme. Computational time for the 3rd order KP scheme for variable step-length ode solvers in MATLAB is less compared to the computational time of the 2nd order KP scheme. In addition, it was confirmed that the order of the time integrators essentially should be lower compared to the order of the spatial discretization. However, for computation of abrupt step changes, the 2nd order KP scheme shows a more accurate solution.

  6. Parallel S/sub n/ iteration schemes

    International Nuclear Information System (INIS)

    Wienke, B.R.; Hiromoto, R.E.

    1986-01-01

    The iterative, multigroup, discrete ordinates (S/sub n/) technique for solving the linear transport equation enjoys widespread usage and appeal. Serial iteration schemes and numerical algorithms developed over the years provide a timely framework for parallel extension. On the Denelcor HEP, the authors investigate three parallel iteration schemes for solving the one-dimensional S/sub n/ transport equation. The multigroup representation and serial iteration methods are also reviewed. This analysis represents a first attempt to extend serial S/sub n/ algorithms to parallel environments and provides good baseline estimates on ease of parallel implementation, relative algorithm efficiency, comparative speedup, and some future directions. The authors examine ordered and chaotic versions of these strategies, with and without concurrent rebalance and diffusion acceleration. Two strategies efficiently support high degrees of parallelization and appear to be robust parallel iteration techniques. The third strategy is a weaker parallel algorithm. Chaotic iteration, difficult to simulate on serial machines, holds promise and converges faster than ordered versions of the schemes. Actual parallel speedup and efficiency are high and payoff appears substantial

  7. Influence of ventilation strategies on indoor radon concentrations based on a semiempirical model for Florida-style houses

    International Nuclear Information System (INIS)

    Hintenlang, D.E.; Al-Ahmady, K.K.

    1994-01-01

    Measurements in a full-scale experimental facility are used to benchmark a semiempirical model for predicting indoor radon concentrations for Florida-style houses built using slab-on-grade construction. The model is developed to provide time-averaged indoor radon concentrations from quantitative relationships between the time-dependent radon entry and elimination mechanisms that have been demonstrated to be important for this style of residential construction. The model successfully predicts indoor radon concentrations in the research structure for several pressure and ventilation conditions. Parametric studies using the model illustrate how different ventilation strategies affect indoor radon concentrations. It is demonstrated that increasing house ventilation rates by increasing the effective leakage area of the house shell does not reduce indoor radon concentrations as effectively as increasing house ventilation rates by controlled duct ventilation associated with the heating, ventilating, and air conditioning system. The latter strategy provides the potential to minimize indoor radon concentrations while providing positive control over the quality of infiltration air. 9 refs., 5 figs

  8. A semi-empirical model for the formation and depletion of the high burnup structure in UO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Pizzocri, D. [European Commission, Joint Research Centre, Directorate for Nuclear Safety and Security, PO Box 2340, 76125, Karlsruhe (Germany); Politecnico di Milano, Department of Energy, Nuclear Engineering Division, Via La Masa 34, 20156, Milan (Italy); Cappia, F. [European Commission, Joint Research Centre, Directorate for Nuclear Safety and Security, PO Box 2340, 76125, Karlsruhe (Germany); Technische Universität München, Boltzmannstraße 15, 85747, Garching bei München (Germany); Luzzi, L., E-mail: lelio.luzzi@polimi.it [Politecnico di Milano, Department of Energy, Nuclear Engineering Division, Via La Masa 34, 20156, Milan (Italy); Pastore, G. [Idaho National Laboratory, Fuel Modeling and Simulation Department, 2525 Fremont Avenue, 83415, Idaho Falls (United States); Rondinella, V.V.; Van Uffelen, P. [European Commission, Joint Research Centre, Directorate for Nuclear Safety and Security, PO Box 2340, 76125, Karlsruhe (Germany)

    2017-04-15

    In the rim zone of UO{sub 2} nuclear fuel pellets, the combination of high burnup and low temperature drives a microstructural change, leading to the formation of the high burnup structure (HBS). In this work, we propose a semi-empirical model to describe the formation of the HBS, which embraces the polygonisation/recrystallization process and the depletion of intra-granular fission gas, describing them as inherently related. For this purpose, we performed grain-size measurements on samples at radial positions in which the restructuring was incomplete. Based on these new experimental data, we infer an exponential reduction of the average grain size with local effective burnup, paired with a simultaneous depletion of intra-granular fission gas driven by diffusion. The comparison with currently used models indicates the applicability of the herein developed model within integral fuel performance codes. - Highlights: •Development of a new model for the formation and depletion of the high burnup structure. •New average grain-size measurements to support model development. •Formation threshold of the high burnup structure based on the concept of effective burnup. •Coupled description of grain recrystallization/polygonisation and depletion of intra-granular fission gas. •Model suitable for application in fuel performance codes.

  9. Evaluation of a Semiempirical, Zero-Dimensional, Multizone Model to Predict Nitric Oxide Emissions in DI Diesel Engines’ Combustion Chamber

    Directory of Open Access Journals (Sweden)

    Nicholas S. Savva

    2016-01-01

    Full Text Available In the present study, a semiempirical, zero-dimensional multizone model, developed by the authors, is implemented on two automotive diesel engines, a heavy-duty truck engine and a light-duty passenger car engine with pilot fuel injection, for various operating conditions including variation of power/speed, EGR rate, fuel injection timing, fuel injection pressure, and boost pressure, to verify its capability for Nitric Oxide (NO emission prediction. The model utilizes cylinder’s basic geometry and engine operating data and measured cylinder pressure to estimate the apparent combustion rate which is then discretized into burning zones according to the calculation step used. The requisite unburnt charge for the combustion in the zones is calculated using the zone equivalence ratio provided from a new empirical formula involving parameters derived from the processing of the measured cylinder pressure and typical engine operating parameters. For the calculation of NO formation, the extended Zeldovich mechanism is used. From this approach, the model is able to provide the evolution of NO formation inside each burned zone and, cumulatively, the cylinder’s NO formation history. As proven from the investigation conducted herein, the proposed model adequately predicts NO emissions and NO trends when the engine settings vary, with low computational cost. These encourage its use for engine control optimization regarding NOx abatement and real-time/model-based NOx control applications.

  10. Estimating the octanol/water partition coefficient for aliphatic organic compounds using semi-empirical electrotopological index.

    Science.gov (United States)

    Souza, Erica Silva; Zaramello, Laize; Kuhnen, Carlos Alberto; Junkes, Berenice da Silva; Yunes, Rosendo Augusto; Heinzen, Vilma Edite Fonseca

    2011-01-01

    A new possibility for estimating the octanol/water coefficient (log P) was investigated using only one descriptor, the semi-empirical electrotopological index (I(SET)). The predictability of four octanol/water partition coefficient (log P) calculation models was compared using a set of 131 aliphatic organic compounds from five different classes. Log P values were calculated employing atomic-contribution methods, as in the Ghose/Crippen approach and its later refinement, AlogP; using fragmental methods through the ClogP method; and employing an approach considering the whole molecule using topological indices with the MlogP method. The efficiency and the applicability of the I(SET) in terms of calculating log P were demonstrated through good statistical quality (r > 0.99; s < 0.18), high internal stability and good predictive ability for an external group of compounds in the same order as the widely used models based on the fragmental method, ClogP, and the atomic contribution method, AlogP, which are among the most used methods of predicting log P.

  11. Computational Fluid Dynamics Modeling of Steam Condensation on Nuclear Containment Wall Surfaces Based on Semiempirical Generalized Correlations

    Directory of Open Access Journals (Sweden)

    Pavan K. Sharma

    2012-01-01

    Full Text Available In water-cooled nuclear power reactors, significant quantities of steam and hydrogen could be produced within the primary containment following the postulated design basis accidents (DBA or beyond design basis accidents (BDBA. For accurate calculation of the temperature/pressure rise and hydrogen transport calculation in nuclear reactor containment due to such scenarios, wall condensation heat transfer coefficient (HTC is used. In the present work, the adaptation of a commercial CFD code with the implementation of models for steam condensation on wall surfaces in presence of noncondensable gases is explained. Steam condensation has been modeled using the empirical average HTC, which was originally developed to be used for “lumped-parameter” (volume-averaged modeling of steam condensation in the presence of noncondensable gases. The present paper suggests a generalized HTC based on curve fitting of most of the reported semiempirical condensation models, which are valid for specific wall conditions. The present methodology has been validated against limited reported experimental data from the COPAIN experimental facility. This is the first step towards the CFD-based generalized analysis procedure for condensation modeling applicable for containment wall surfaces that is being evolved further for specific wall surfaces within the multicompartment containment atmosphere.

  12. A Simple Semi-Empirical Model for the Estimation of Photosynthetically Active Radiation from Satellite Data in the Tropics

    Directory of Open Access Journals (Sweden)

    S. Janjai

    2013-01-01

    Full Text Available This paper presents a simple semi-empirical model for estimating global photosynthetically active radiation (PAR under all sky conditions. The model expresses PAR as a function of cloud index, aerosol optical depth, total ozone column, solar zenith angle, and air mass. The formulation of the model was based on a four-year period (2008–2011 of PAR data obtained from the measurements at four solar monitoring stations in a tropical environment of Thailand. These are Chiang Mai (18.78°N, 98.98°E, Ubon Ratchathani (15.25°N, 104.87°E, Nakhon Pathom (13.82°N, 100.04°E, and Songkhla (7.20°N, 100.60°E. The cloud index was derived from MTSAT-1R satellite, whereas the aerosol optical depth was obtained from MODIS/Terra satellite. For the total ozone column, it was retrieved from OMI/Aura satellite. The model was validated against independent data set from the four stations. It was found that hourly PAR estimated from the proposed model and that obtained from the measurements were in reasonable agreement, with the root mean square difference (RMSD and mean bias difference (MBD of 14.3% and −5.8%, respectively. In addition, for the case of monthly average hourly PAR, RMSD and MBD were reduced to 11.1% and −5.1%, respectively.

  13. Semiempirical quantum model approach for hydrogen adsorption in ZrNi alloys

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Bin-Hao, E-mail: binhao17@gmail.com [Department of Energy Application Engineering, Far East University, No. 49, Zhonghua Rd., Xinshi Dist., Tainan City 74448, Taiwan, ROC (China); Huang, Chien-Chung [Department of Hydrogen Energy and Fuel Cells, Green Energy and Eco-Technology Center, ITRI, No. 49, Zhonghua Rd., Xinshi Dist., Tainan City 74448, Taiwan, ROC (China); Yeh, Yen-Lian; Jang, Ming-Jyi [Department of Automation and Control Engineering, Far East University, No. 49, Zhonghua Rd., Xinshi Dist., Tainan City 74448, Taiwan, ROC (China)

    2013-12-15

    Highlights: •The hydrogen diffusion behavior in solid ZrNi alloy performs clearly by MD. •Shear and Young’s modulus agree with the experiment study very well. •Current model can apply to hydrogen-tech material development. -- Abstract: Hydrogen storage is an important topic because of its relevance to the future energy economy. Hydrogen diffusivity in materials plays an important role in hydrogen technology both for hydrogen separation and hydrogen storage. To clarify the mechanism of the rate-controlling step, diffusion mechanism of hydrogen in metallic materials is studied by molecular dynamics method. This study performs semi-empirical-quantum molecular dynamic simulations in order to clarify hydrogen atom diffusion behavior in ZrNi alloys materials. We investigate the mechanical properties change associated with temperature variation for ZrNi base alloys and also consider the influence of materials micro-structure change of hydrogen diffusion. Finally, current work presents a theoretically prediction of dynamical diffusion coefficient to compare diffusion kinetics of crystalline and amorphous structure.

  14. Time-division-multiplex control scheme for voltage multiplier rectifiers

    Directory of Open Access Journals (Sweden)

    Bin-Han Liu

    2017-03-01

    Full Text Available A voltage multiplier rectifier with a novel time-division-multiplexing (TDM control scheme for high step-up converters is proposed in this study. In the proposed TDM control scheme, two full-wave voltage doubler rectifiers can be combined to realise a voltage quadrupler rectifier. The proposed voltage quadrupler rectifier can reduce transformer turn ratio and transformer size for high step-up converters and also reduce voltage stress for the output capacitors and rectifier diodes. An N-times voltage rectifier can be straightforwardly produced by extending the concepts from the proposed TDM control scheme. A phase-shift full-bridge (PSFB converter is adopted in the primary side of the proposed voltage quadrupler rectifier to construct a PSFB quadrupler converter. Experimental results for the PSFB quadrupler converter demonstrate the performance of the proposed TDM control scheme for voltage quadrupler rectifiers. An 8-times voltage rectifier is simulated to determine the validity of extending the proposed TDM control scheme to realise an N-times voltage rectifier. Experimental and simulation results show that the proposed TDM control scheme has great potential to be used in high step-up converters.

  15. A simple semi-empirical way of accounting for the contribution of pair production process to the efficiency of Ge detectors

    International Nuclear Information System (INIS)

    Sudarshan, M.; Singh, R.

    1991-01-01

    By considering the data for a 38cm 3 Ge(Li) detector from E γ = 319.80 to 2598.80 keV, and for a 68 cm 3 HPGe detector from E γ = 223.430 to 3253.610 keV, it has been demonstrated that the contribution of the pair production process to the full energy peak efficiency (FEPE) of germanium detectors can be quite adequately accounted for in a semi-empirical way. (author)

  16. Internal rotation of 1-Aryl-3,3-dialkyltriazenes. Comparison of semiempirical molecular orbital calculations with far-infrared, Raman, and NMR spectroscopic results

    International Nuclear Information System (INIS)

    Panitz, J.C.; Lippert, T.; Wokaun, A.

    1994-01-01

    PM3 and AM1 semiempirical molecular orbital techniques are used to establish a model for internal rotation about the N 2 -N 3 axis of 1-aryl-3,3-dialkyltriazines. The PM3 method is satisfactory for obtaining agreement between the experimental and calculated results, but the AM1 method has an artifact in the potential energy curve of internal rotation about the N 2 -N 3 axis. 24 refs., 6 figs., 5 tabs

  17. Good governance for pension schemes

    CERN Document Server

    Thornton, Paul

    2011-01-01

    Regulatory and market developments have transformed the way in which UK private sector pension schemes operate. This has increased demands on trustees and advisors and the trusteeship governance model must evolve in order to remain fit for purpose. This volume brings together leading practitioners to provide an overview of what today constitutes good governance for pension schemes, from both a legal and a practical perspective. It provides the reader with an appreciation of the distinctive characteristics of UK occupational pension schemes, how they sit within the capital markets and their social and fiduciary responsibilities. Providing a holistic analysis of pension risk, both from the trustee and the corporate perspective, the essays cover the crucial role of the employer covenant, financing and investment risk, developments in longevity risk hedging and insurance de-risking, and best practice scheme administration.

  18. Optimum RA reactor fuelling scheme

    International Nuclear Information System (INIS)

    Strugar, P.; Nikolic, V.

    1965-10-01

    Ideal reactor refueling scheme can be achieved only by continuous fuel elements movement in the core, which is not possible, and thus approximations are applied. One of the possible approximations is discontinuous movement of fuel elements groups in radial direction. This enables higher burnup especially if axial exchange is possible. Analysis of refueling schemes in the RA reactor core and schemes with mixing the fresh and used fuel elements show that 30% higher burnup can be achieved by applying mixing, and even 40% if reactivity due to decrease in experimental space is taken into account. Up to now, mean burnup of 4400 MWd/t has been achieved, and the proposed fueling scheme with reduction of experimental space could achieve mean burnup of 6300 MWd/t which means about 25 Mwd/t per fuel channel [sr

  19. A Novel Iris Segmentation Scheme

    Directory of Open Access Journals (Sweden)

    Chen-Chung Liu

    2014-01-01

    Full Text Available One of the key steps in the iris recognition system is the accurate iris segmentation from its surrounding noises including pupil, sclera, eyelashes, and eyebrows of a captured eye-image. This paper presents a novel iris segmentation scheme which utilizes the orientation matching transform to outline the outer and inner iris boundaries initially. It then employs Delogne-Kåsa circle fitting (instead of the traditional Hough transform to further eliminate the outlier points to extract a more precise iris area from an eye-image. In the extracted iris region, the proposed scheme further utilizes the differences in the intensity and positional characteristics of the iris, eyelid, and eyelashes to detect and delete these noises. The scheme is then applied on iris image database, UBIRIS.v1. The experimental results show that the presented scheme provides a more effective and efficient iris segmentation than other conventional methods.

  20. A robust anonymous biometric-based remote user authentication scheme using smart cards

    Directory of Open Access Journals (Sweden)

    Ashok Kumar Das

    2015-04-01

    Full Text Available Several biometric-based remote user authentication schemes using smart cards have been proposed in the literature in order to improve the security weaknesses in user authentication system. In 2012, An proposed an enhanced biometric-based remote user authentication scheme using smart cards. It was claimed that the proposed scheme is secure against the user impersonation attack, the server masquerading attack, the password guessing attack, and the insider attack and provides mutual authentication between the user and the server. In this paper, we first analyze the security of An’s scheme and we show that this scheme has three serious security flaws in the design of the scheme: (i flaw in user’s biometric verification during the login phase, (ii flaw in user’s password verification during the login and authentication phases, and (iii flaw in user’s password change locally at any time by the user. Due to these security flaws, An’s scheme cannot support mutual authentication between the user and the server. Further, we show that An’s scheme cannot prevent insider attack. In order to remedy the security weaknesses found in An’s scheme, we propose a new robust and secure anonymous biometric-based remote user authentication scheme using smart cards. Through the informal and formal security analysis, we show that our scheme is secure against all possible known attacks including the attacks found in An’s scheme. The simulation results of our scheme using the widely-accepted AVISPA (Automated Validation of Internet Security Protocols and Applications tool ensure that our scheme is secure against passive and active attacks. In addition, our scheme is also comparable in terms of the communication and computational overheads with An’s scheme and other related existing schemes. As a result, our scheme is more appropriate for practical applications compared to other approaches.