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...

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...

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.

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...

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

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.

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

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.

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.

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.

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)

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.

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.

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.

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

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

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

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.

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.

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...

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.

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.

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.

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.

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

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

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.

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.

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.

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%....

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.

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 (...

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

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

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)

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....

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.

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.

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.

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.

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.

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.

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)

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

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.

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

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.

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.

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.

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

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)

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.

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.

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.

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.

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)

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

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

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.

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

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.)

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)

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)

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

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)

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

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)

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.

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...

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

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.)

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

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.

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

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

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...

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.

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.

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

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.

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.

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.

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

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...

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...

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.

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.

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)

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

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

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.

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.

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,

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

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.

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.

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.

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.

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.

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.

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....

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 ...

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

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.

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.

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.

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)

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)

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....

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

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)

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...

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)

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.

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.

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.)

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.

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.

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

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.

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.)

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.

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.

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...

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.

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.

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.

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.

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.

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

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...

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

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.

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.

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.

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.

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.

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.

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

[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.

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....

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

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.

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.

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

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

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

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.

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.

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.

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.

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

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.

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.

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.

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.

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

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

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.

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

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.).

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.

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)

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.

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)

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

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.

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.

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)

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

Applicability of special quasi-random structure models in thermodynamic calculations using semi-empirical Debye–Grüneisen theory

International Nuclear Information System (INIS)

Kim, Jiwoong

2015-01-01

In theoretical calculations, expressing the random distribution of atoms in a certain crystal structure is still challenging. The special quasi-random structure (SQS) model is effective for depicting such random distributions. The SQS model has not been applied to semi-empirical thermodynamic calculations; however, Debye–Grüneisen theory (DGT), a semi-empirical method, was used here for that purpose. The model reliability was obtained by comparing supercell models of various sizes. The results for chemical bonds, pair correlation, and elastic properties demonstrated the reliability of the SQS models. Thermodynamic calculations using density functional perturbation theory (DFPT) and DGT assessed the applicability of the SQS models. DGT and DFPT led to similar variations of the mixing and formation energies. This study provides guidelines for theoretical assessments to obtain the reliable SQS models and to calculate the thermodynamic properties of numerous materials with a random atomic distribution. - Highlights: • Various material properties are used to examine reliability of special quasi-random structures. • SQS models are applied to thermodynamic calculations by semi-empirical methods. • Basic calculation guidelines for materials with random atomic distribution are given.

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.

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

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...

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.

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)

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.

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

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.

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.

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.

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%�

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 ...

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

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.

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.

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

Comparison of reactivity estimation performance between two extended Kalman filtering schemes

International Nuclear Information System (INIS)

Peng, Xingjie; Cai, Yun; Li, Qing; Wang, Kan

2016-01-01

Highlights: • The performances of two EKF schemes using different Jacobian matrices are compared. • Numerical simulations are used for the validation and comparison of these two EKF schemes. • The simulation results show that the EKF scheme adopted by this paper performs better than the one adopted by previous literatures. - Abstract: The extended Kalman filtering (EKF) technique has been utilized in the estimation of reactivity which is a significantly important parameter to indicate the status of the nuclear reactor. In this paper, the performances of two EKF schemes using different Jacobian matrices are compared. Numerical simulations are used for the validation and comparison of these two EKF schemes, and the results show that the Jacobian matrix obtained directly from the discrete-time state model performs better than the one which is the discretization form of the Jacobian matrix obtained from the continuous-time state model.

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.

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.

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

Theoretical model simulations for the global Thermospheric Mapping Study (TMS) periods

Science.gov (United States)

Rees, D.; Fuller-Rowell, T. J.

Theoretical and semiempirical models of the solar UV/EUV and of the geomagnetic driving forces affecting the terrestrial mesosphere and thermosphere have been used to generate a series of representative numerical time-dependent and global models of the thermosphere, for the range of solar and geoamgnetic activity levels which occurred during the three Thermospheric Mapping Study periods. The simulations obtained from these numerical models are compared with observations, and with the results of semiempirical models of the thermosphere. The theoretical models provide a record of the magnitude of the major driving forces which affected the thermosphere during the study periods, and a baseline against which the actual observed structure and dynamics can be compared.

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.

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)

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

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.

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.

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

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.

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.

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.

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.

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

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.

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.

MODELING OF ALKYL SALICYLATE COMPOUNDS AS UV ABSORBER BASED ON ELECTRONIC TRANSITION BY USING SEMIEMPIRICAL QUANTUM MECHANICS ZINDO/s CALCULATION

Directory of Open Access Journals (Sweden)

Iqmal Tahir

2010-06-01

Full Text Available Modeling of several alkyl salicylates based on electronic transition by using semiempriical mechanical quantum ZINDO/s calculation has been done. Object of these research were assumed only alkyl salicylates of C4 (butyl until C8 (octyl homologue with 4-7 example structures of each homologue. All of the computation have been performed using quantum chemistry - package software Hyperchem 6.0. The research covered about drawing each of the structure, geometry optimization using semiempirical AM1 algorithm and followed with single point calculation using semiempirical ZINDO/s technique. ZINDO/s calculations used a defined criteria that is singly excited - Configuration Interaction (CI, gap of HOMO-LUMO energy transition was 2 and degeneracy level was 3. Analysis of the theoretical spectra was focused in the UV-B (290-320 nm and UV-C (200-290 nm area. The result showed that modeling of the compound can be used for predicting the type of UV protection activity depending with the electronic transition in the UV area. Modification of the alkyl homologue relatively did not change the value of wavelength absorbtion to indicate the UV protection activity. Alkyl salicylate compounds were predicted as UV-C sunscreen or relatively the compounds have protection effect for UV-C.   Keywords: alkyl salicylate, sunscreen, semiempirical methods

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.

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)

An Orbit And Dispersion Correction Scheme for the PEP II

International Nuclear Information System (INIS)

Cai, Y.; Donald, M.; Shoaee, H.; White, G.; Yasukawa, L.A.

2011-01-01

To achieve optimum luminosity in a storage ring it is vital to control the residual vertical dispersion. In the original PEP storage ring, a scheme to control the residual dispersion function was implemented using the ring orbit as the controlling element. The 'best' orbit not necessarily giving the lowest vertical dispersion. A similar scheme has been implemented in both the on-line control code and in the simulation code LEGO. The method involves finding the response matrices (sensitivity of orbit/dispersion at each Beam-Position-Monitor (BPM) to each orbit corrector) and solving in a least squares sense for minimum orbit, dispersion function or both. The optimum solution is usually a subset of the full least squares solution. A scheme of simultaneously correcting the orbits and dispersion has been implemented in the simulation code and on-line control system for PEP-II. The scheme is based on the eigenvector decomposition method. An important ingredient of the scheme is to choose the optimum eigenvectors that minimize the orbit, dispersion and corrector strength. Simulations indicate this to be a very effective way to control the vertical residual dispersion.

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.

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

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.

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.

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

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.

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.

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

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)

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....

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.

A more accurate scheme for calculating Earth's skin temperature

Science.gov (United States)

Tsuang, Ben-Jei; Tu, Chia-Ying; Tsai, Jeng-Lin; Dracup, John A.; Arpe, Klaus; Meyers, Tilden

2009-02-01

The theoretical framework of the vertical discretization of a ground column for calculating Earth’s skin temperature is presented. The suggested discretization is derived from the evenly heat-content discretization with the optimal effective thickness for layer-temperature simulation. For the same level number, the suggested discretization is more accurate in skin temperature as well as surface ground heat flux simulations than those used in some state-of-the-art models. A proposed scheme (“op(3,2,0)”) can reduce the normalized root-mean-square error (or RMSE/STD ratio) of the calculated surface ground heat flux of a cropland site significantly to 2% (or 0.9 W m-2), from 11% (or 5 W m-2) by a 5-layer scheme used in ECMWF, from 19% (or 8 W m-2) by a 5-layer scheme used in ECHAM, and from 74% (or 32 W m-2) by a single-layer scheme used in the UCLA GCM. Better accuracy can be achieved by including more layers to the vertical discretization. Similar improvements are expected for other locations with different land types since the numerical error is inherited into the models for all the land types. The proposed scheme can be easily implemented into state-of-the-art climate models for the temperature simulation of snow, ice and soil.

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

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)

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.

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.

Track-structure simulations for charged particles.

Science.gov (United States)

Dingfelder, Michael

2012-11-01

Monte Carlo track-structure simulations provide a detailed and accurate picture of radiation transport of charged particles through condensed matter of biological interest. Liquid water serves as a surrogate for soft tissue and is used in most Monte Carlo track-structure codes. Basic theories of radiation transport and track-structure simulations are discussed and differences compared to condensed history codes highlighted. Interaction cross sections for electrons, protons, alpha particles, and light and heavy ions are required input data for track-structure simulations. Different calculation methods, including the plane-wave Born approximation, the dielectric theory, and semi-empirical approaches are presented using liquid water as a target. Low-energy electron transport and light ion transport are discussed as areas of special interest.

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

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

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

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

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.

Analysis of sensitivity to different parameterization schemes for a subtropical cyclone

Science.gov (United States)

Quitián-Hernández, L.; Fernández-González, S.; González-Alemán, J. J.; Valero, F.; Martín, M. L.

2018-05-01

A sensitivity analysis to diverse WRF model physical parameterization schemes is carried out during the lifecycle of a Subtropical cyclone (STC). STCs are low-pressure systems that share tropical and extratropical characteristics, with hybrid thermal structures. In October 2014, a STC made landfall in the Canary Islands, causing widespread damage from strong winds and precipitation there. The system began to develop on October 18 and its effects lasted until October 21. Accurate simulation of this type of cyclone continues to be a major challenge because of its rapid intensification and unique characteristics. In the present study, several numerical simulations were performed using the WRF model to do a sensitivity analysis of its various parameterization schemes for the development and intensification of the STC. The combination of parameterization schemes that best simulated this type of phenomenon was thereby determined. In particular, the parameterization combinations that included the Tiedtke cumulus schemes had the most positive effects on model results. Moreover, concerning STC track validation, optimal results were attained when the STC was fully formed and all convective processes stabilized. Furthermore, to obtain the parameterization schemes that optimally categorize STC structure, a verification using Cyclone Phase Space is assessed. Consequently, the combination of parameterizations including the Tiedtke cumulus schemes were again the best in categorizing the cyclone's subtropical structure. For strength validation, related atmospheric variables such as wind speed and precipitable water were analyzed. Finally, the effects of using a deterministic or probabilistic approach in simulating intense convective phenomena were evaluated.

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.

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. 

The SS-SCR Scheme for Dynamic Spectrum Access

Directory of Open Access Journals (Sweden)

Vinay Thumar

2012-01-01

Full Text Available We integrate the two models of Cognitive Radio (CR, namely, the conventional Sense-and-Scavenge (SS Model and Symbiotic Cooperative Relaying (SCR. The resultant scheme, called SS-SCR, improves the efficiency of spectrum usage and reliability of the transmission links. SS-SCR is enabled by a suitable cross-layer optimization problem in a multihop multichannel CR network. Its performance is compared for different PU activity patterns with those schemes which consider SS and SCR separately and perform disjoint resource allocation. Simulation results depict the effectiveness of the proposed SS-SCR scheme. We also indicate the usefulness of cloud computing for a practical deployment of the scheme.

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%

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.

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.

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

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.

Incentive schemes in development of socio-economic systems

Science.gov (United States)

Grachev, V. V.; Ivushkin, K. A.; Myshlyaev, L. P.

2018-05-01

The paper is devoted to the study of incentive schemes when developing socio-economic systems. The article analyzes the existing incentive schemes. It is established that the traditional incentive mechanisms do not fully take into account the specifics of the creation of each socio-economic system and, as a rule, are difficult to implement. The incentive schemes based on the full-scale simulation approach, which allow the most complete information from the existing projects of creation of socio-economic systems to be extracted, are proposed. The statement of the problem is given, the method and algorithm of the full-scale simulation study of the efficiency of incentive functions is developed. The results of the study are presented. It is shown that the use of quadratic and piecewise linear functions of incentive allows the time and costs for creating social and economic systems to be reduced by 10%-15%.

Internal Interdecadal Variability in CMIP5 Control Simulations

Science.gov (United States)

Cheung, A. H.; Mann, M. E.; Frankcombe, L. M.; England, M. H.; Steinman, B. A.; Miller, S. K.

2015-12-01

Here we make use of control simulations from the CMIP5 models to quantify the amplitude of the interdecadal internal variability component in Atlantic, Pacific, and Northern Hemisphere mean surface temperature. We compare against estimates derived from observations using a semi-empirical approach wherein the forced component as estimated using CMIP5 historical simulations is removed to yield an estimate of the residual, internal variability. While the observational estimates are largely consistent with those derived from the control simulations for both basins and the Northern Hemisphere, they lie in the upper range of the model distributions, suggesting the possibility of differences between the amplitudes of observed and modeled variability. We comment on some possible reasons for the disparity.

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.

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.

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.

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.

Time Reversal UWB Communication System: A Novel Modulation Scheme with Experimental Validation

Directory of Open Access Journals (Sweden)

Khaleghi A

2010-01-01

Full Text Available A new modulation scheme is proposed for a time reversal (TR ultra wide-band (UWB communication system. The new modulation scheme uses the binary pulse amplitude modulation (BPAM and adds a new level of modulation to increase the data rate of a TR UWB communication system. Multiple data bits can be transmitted simultaneously with a cost of little added interference. Bit error rate (BER performance and the maximum achievable data rate of the new modulation scheme are theoretically analyzed. Two separate measurement campaigns are carried out to analyze the proposed modulation scheme. In the first campaign, the frequency responses of a typical indoor channel are measured and the performance is studied by the simulations using the measured frequency responses. Theoretical and the simulative performances are in strong agreement with each other. Furthermore, the BER performance of the proposed modulation scheme is compared with the performance of existing modulation schemes. It is shown that the proposed modulation scheme outperforms QAM and PAM for in an AWGN channel. In the second campaign, an experimental validation of the proposed modulation scheme is done. It is shown that the performances with the two measurement campaigns are in good agreement.

Epitaxial growth of Cu on Cu(001): Experiments and simulations

International Nuclear Information System (INIS)

Furman, Itay; Biham, Ofer; Zuo, Jiang-Kai; Swan, Anna K.; Wendelken, John

2000-01-01

A quantitative comparison between experimental and Monte Carlo simulation results for the epitaxial growth of Cu/Cu(001) in the submonolayer regime is presented. The simulations take into account a complete set of hopping processes whose activation energies are derived from semiempirical calculations using the embedded-atom method. The island separation is measured as a function of the incoming flux and the temperature. A good quantitative agreement between the experiment and simulation is found for the island separation, the activation energies for the dominant processes, and the exponents that characterize the growth. The simulation results are then analyzed at lower coverages, which are not accessible experimentally, providing good agreement with theoretical predictions as well

SPMHD simulations of structure formation

Science.gov (United States)

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

2018-05-01

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

A Cell-Centered Multiphase ALE Scheme With Structural Coupling

Energy Technology Data Exchange (ETDEWEB)

Dunn, Timothy Alan [Univ. of California, Davis, CA (United States)

2012-04-16

A novel computational scheme has been developed for simulating compressible multiphase flows interacting with solid structures. The multiphase fluid is computed using a Godunov-type finite-volume method. This has been extended to allow computations on moving meshes using a direct arbitrary-Eulerian- Lagrangian (ALE) scheme. The method has been implemented within a Lagrangian hydrocode, which allows modeling the interaction with Lagrangian structural regions. Although the above scheme is general enough for use on many applications, the ultimate goal of the research is the simulation of heterogeneous energetic material, such as explosives or propellants. The method is powerful enough for application to all stages of the problem, including the initial burning of the material, the propagation of blast waves, and interaction with surrounding structures. The method has been tested on a number of canonical multiphase tests as well as fluid-structure interaction problems.

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)

Sensitivity of the weather research and forecasting model to parameterization schemes for regional climate of Nile River Basin

Science.gov (United States)

Tariku, Tebikachew Betru; Gan, Thian Yew

2018-06-01

Regional climate models (RCMs) have been used to simulate rainfall at relatively high spatial and temporal resolutions useful for sustainable water resources planning, design and management. In this study, the sensitivity of the RCM, weather research and forecasting (WRF), in modeling the regional climate of the Nile River Basin (NRB) was investigated using 31 combinations of different physical parameterization schemes which include cumulus (Cu), microphysics (MP), planetary boundary layer (PBL), land-surface model (LSM) and radiation (Ra) schemes. Using the European Centre for Medium-Range Weather Forecast (ECMWF) ERA-Interim reanalysis data as initial and lateral boundary conditions, WRF was configured to model the climate of NRB at a resolution of 36 km with 30 vertical levels. The 1999-2001 simulations using WRF were compared with satellite data combined with ground observation and the NCEP reanalysis data for 2 m surface air temperature (T2), rainfall, short- and longwave downward radiation at the surface (SWRAD, LWRAD). Overall, WRF simulated more accurate T2 and LWRAD (with correlation coefficients >0.8 and low root-mean-square error) than SWRAD and rainfall for the NRB. Further, the simulation of rainfall is more sensitive to PBL, Cu and MP schemes than other schemes of WRF. For example, WRF simulated less biased rainfall with Kain-Fritsch combined with MYJ than with YSU as the PBL scheme. The simulation of T2 is more sensitive to LSM and Ra than to Cu, PBL and MP schemes selected, SWRAD is more sensitive to MP and Ra than to Cu, LSM and PBL schemes, and LWRAD is more sensitive to LSM, Ra and PBL than Cu, and MP schemes. In summary, the following combination of schemes simulated the most representative regional climate of NRB: WSM3 microphysics, KF cumulus, MYJ PBL, RRTM longwave radiation and Dudhia shortwave radiation schemes, and Noah LSM. The above configuration of WRF coupled to the Noah LSM has also been shown to simulate representative regional

Sensitivity of the weather research and forecasting model to parameterization schemes for regional climate of Nile River Basin

Science.gov (United States)

Tariku, Tebikachew Betru; Gan, Thian Yew

2017-08-01

Regional climate models (RCMs) have been used to simulate rainfall at relatively high spatial and temporal resolutions useful for sustainable water resources planning, design and management. In this study, the sensitivity of the RCM, weather research and forecasting (WRF), in modeling the regional climate of the Nile River Basin (NRB) was investigated using 31 combinations of different physical parameterization schemes which include cumulus (Cu), microphysics (MP), planetary boundary layer (PBL), land-surface model (LSM) and radiation (Ra) schemes. Using the European Centre for Medium-Range Weather Forecast (ECMWF) ERA-Interim reanalysis data as initial and lateral boundary conditions, WRF was configured to model the climate of NRB at a resolution of 36 km with 30 vertical levels. The 1999-2001 simulations using WRF were compared with satellite data combined with ground observation and the NCEP reanalysis data for 2 m surface air temperature (T2), rainfall, short- and longwave downward radiation at the surface (SWRAD, LWRAD). Overall, WRF simulated more accurate T2 and LWRAD (with correlation coefficients >0.8 and low root-mean-square error) than SWRAD and rainfall for the NRB. Further, the simulation of rainfall is more sensitive to PBL, Cu and MP schemes than other schemes of WRF. For example, WRF simulated less biased rainfall with Kain-Fritsch combined with MYJ than with YSU as the PBL scheme. The simulation of T2 is more sensitive to LSM and Ra than to Cu, PBL and MP schemes selected, SWRAD is more sensitive to MP and Ra than to Cu, LSM and PBL schemes, and LWRAD is more sensitive to LSM, Ra and PBL than Cu, and MP schemes. In summary, the following combination of schemes simulated the most representative regional climate of NRB: WSM3 microphysics, KF cumulus, MYJ PBL, RRTM longwave radiation and Dudhia shortwave radiation schemes, and Noah LSM. The above configuration of WRF coupled to the Noah LSM has also been shown to simulate representative regional

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

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.

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

Novel Optical Labeling Scheme for Ultra-High Bit Rate Data Packets

DEFF Research Database (Denmark)

Medhin, Ashenafi Kiros; Galili, Michael; Oxenløwe, Leif Katsuo

2013-01-01

We propose and verify by simulations an optical in-band labeling scheme for ultra-fast optical switching. The scheme is able to label more than 60 different 640-Gbit/s OTDM packets with eye opening penalty <1 dB....

Distributed multi-agent scheme for reactive power management with renewable energy

International Nuclear Information System (INIS)

Rahman, M.S.; Mahmud, M.A.; Pota, H.R.; Hossain, M.J.

2014-01-01

Highlights: • A distributed multi-agent scheme is proposed to enhance the dynamic voltage stability. • A control agent is designed where control actions are performed through PI controller. • Proposed scheme is compared with the conventional approach with DSTATCOM. • Proposed scheme adapts the capability of estimation and control under various operating conditions. - Abstract: This paper presents a new distributed multi-agent scheme for reactive power management in smart coordinated distribution networks with renewable energy sources (RESs) to enhance the dynamic voltage stability, which is mainly based on controlling distributed static synchronous compensators (DSTATCOMs). The proposed control scheme is incorporated in a multi-agent framework where the intelligent agents simultaneously coordinate with each other and represent various physical models to provide information and energy flow among different physical processes. The reactive power is estimated from the topology of distribution networks and with this information, necessary control actions are performed through the proposed proportional integral (PI) controller. The performance of the proposed scheme is evaluated on a 8-bus distribution network under various operating conditions. The performance of the proposed scheme is validated through simulation results and these results are compared to that of conventional PI-based DSTATCOM control scheme. From simulation results, it is found that the distributed MAS provides excellence performance for improving voltage profiles by managing reactive power in a smarter way

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

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.

Novel Scheme for Packet Forwarding without Header Modifications in Optical Networks

DEFF Research Database (Denmark)

Wessing, Henrik; Christiansen, Henrik Lehrmann; Fjelde, Tina

2002-01-01

We present a novel scheme for packet forwarding in optical packet-switched networks and we further demonstrate its good scalability through simulations. The scheme requires neither header modification nor any label distribution protocol, thus reducing component cost while simplifying network...

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

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)

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.

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)

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.

On securing wireless sensor network--novel authentication scheme against DOS attacks.

Science.gov (United States)

Raja, K Nirmal; Beno, M Marsaline

2014-10-01

Wireless sensor networks are generally deployed for collecting data from various environments. Several applications specific sensor network cryptography algorithms have been proposed in research. However WSN's has many constrictions, including low computation capability, less memory, limited energy resources, vulnerability to physical capture, which enforce unique security challenges needs to make a lot of improvements. This paper presents a novel security mechanism and algorithm for wireless sensor network security and also an application of this algorithm. The proposed scheme is given to strong authentication against Denial of Service Attacks (DOS). The scheme is simulated using network simulator2 (NS2). Then this scheme is analyzed based on the network packet delivery ratio and found that throughput has improved.

Estimation of Aboveground Biomass in Alpine Forests: A Semi-Empirical Approach Considering Canopy Transparency Derived from Airborne LiDAR Data

Directory of Open Access Journals (Sweden)

Martin Rutzinger

2010-12-01

Full Text Available In this study, a semi-empirical model that was originally developed for stem volume estimation is used for aboveground biomass (AGB estimation of a spruce dominated alpine forest. The reference AGB of the available sample plots is calculated from forest inventory data by means of biomass expansion factors. Furthermore, the semi-empirical model is extended by three different canopy transparency parameters derived from airborne LiDAR data. These parameters have not been considered for stem volume estimation until now and are introduced in order to investigate the behavior of the model concerning AGB estimation. The developed additional input parameters are based on the assumption that transparency of vegetation can be measured by determining the penetration of the laser beams through the canopy. These parameters are calculated for every single point within the 3D point cloud in order to consider the varying properties of the vegetation in an appropriate way. Exploratory Data Analysis (EDA is performed to evaluate the influence of the additional LiDAR derived canopy transparency parameters for AGB estimation. The study is carried out in a 560 km2 alpine area in Austria, where reference forest inventory data and LiDAR data are available. The investigations show that the introduction of the canopy transparency parameters does not change the results significantly according to R2 (R2 = 0.70 to R2 = 0.71 in comparison to the results derived from, the semi-empirical model, which was originally developed for stem volume estimation.

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.

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

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.

An Implicit Scheme of Lattice Boltzmann Method for Sine-Gordon Equation

International Nuclear Information System (INIS)

Hui-Lin, Lai; Chang-Feng, Ma

2008-01-01

We establish an implicit scheme of lattice Boltzmann method for simulating the sine-Gordon equation, which can be transformed into the explicit one, so the computation of the scheme is simple. Moreover, the parameter θ of the implicit scheme is independent of the relaxation time, which makes the model more flexible. The numerical results show that this method is very effective. (fundamental areas of phenomenology (including applications))

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

Accuracy of spectral and finite difference schemes in 2D advection problems

DEFF Research Database (Denmark)

Naulin, V.; Nielsen, A.H.

2003-01-01

In this paper we investigate the accuracy of two numerical procedures commonly used to solve 2D advection problems: spectral and finite difference (FD) schemes. These schemes are widely used, simulating, e.g., neutral and plasma flows. FD schemes have long been considered fast, relatively easy...... that the accuracy of FD schemes can be significantly improved if one is careful in choosing an appropriate FD scheme that reflects conservation properties of the nonlinear terms and in setting up the grid in accordance with the problem....

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.

Space-Time Transformation in Flux-form Semi-Lagrangian Schemes

Directory of Open Access Journals (Sweden)

Peter C. Chu Chenwu Fan

2010-01-01

Full Text Available With a finite volume approach, a flux-form semi-Lagrangian (TFSL scheme with space-time transformation was developed to provide stable and accurate algorithm in solving the advection-diffusion equation. Different from the existing flux-form semi-Lagrangian schemes, the temporal integration of the flux from the present to the next time step is transformed into a spatial integration of the flux at the side of a grid cell (space for the present time step using the characteristic-line concept. The TFSL scheme not only keeps the good features of the semi-Lagrangian schemes (no Courant number limitation, but also has higher accuracy (of a second order in both time and space. The capability of the TFSL scheme is demonstrated by the simulation of the equatorial Rossby-soliton propagation. Computational stability and high accuracy makes this scheme useful in ocean modeling, computational fluid dynamics, and numerical weather prediction.

Program for the calculation of the semiempirical radial wave functions by means of the variable Tomas-Fermi potential and for the determination of the radial integrals of the dipole transitions

International Nuclear Information System (INIS)

Kuzmitskite, L.L.

1980-01-01

The program is meant for the determination of the semiempirical radial wave functions of the positive ions and the calculation of the radial integrals of the dipole transition. The semiempirical wave functions are calculated using Tomas-Fermi potential with the variable parameter, which provides for the coincidence of the energy obtained with the ionization energy of the state under consideration. The program is written in the FORTRAN language for the BESM-6 computer

Interpolation-free scanning and sampling scheme for tomographic reconstructions

International Nuclear Information System (INIS)

Donohue, K.D.; Saniie, J.

1987-01-01

In this paper a sampling scheme is developed for computer tomography (CT) systems that eliminates the need for interpolation. A set of projection angles along with their corresponding sampling rates are derived from the geometry of the Cartesian grid such that no interpolation is required to calculate the final image points for the display grid. A discussion is presented on the choice of an optimal set of projection angles that will maintain a resolution comparable to a sampling scheme of regular measurement geometry, while minimizing the computational load. The interpolation-free scanning and sampling (IFSS) scheme developed here is compared to a typical sampling scheme of regular measurement geometry through a computer simulation

Mono-implicit Runge Kutta schemes for singularly perturbed delay differential equations

Science.gov (United States)

Rihan, Fathalla A.; Al-Salti, Nasser S.

2017-09-01

In this paper, we adapt Mono-Implicit Runge-Kutta schemes for numerical approximations of singularly perturbed delay differential equations. The schemes are developed to reduce the computational cost of the fully implicit method which combine the accuracy of implicit method and efficient implementation. Numerical stability properties of the schemes are investigated. Numerical simulations are provided to show the effectiveness of the method for both stiff and non-stiff initial value problems.

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...

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.

Advanced lattice Boltzmann scheme for high-Reynolds-number magneto-hydrodynamic flows

Science.gov (United States)

De Rosis, Alessandro; Lévêque, Emmanuel; Chahine, Robert

2018-06-01

Is the lattice Boltzmann method suitable to investigate numerically high-Reynolds-number magneto-hydrodynamic (MHD) flows? It is shown that a standard approach based on the Bhatnagar-Gross-Krook (BGK) collision operator rapidly yields unstable simulations as the Reynolds number increases. In order to circumvent this limitation, it is here suggested to address the collision procedure in the space of central moments for the fluid dynamics. Therefore, an hybrid lattice Boltzmann scheme is introduced, which couples a central-moment scheme for the velocity with a BGK scheme for the space-and-time evolution of the magnetic field. This method outperforms the standard approach in terms of stability, allowing us to simulate high-Reynolds-number MHD flows with non-unitary Prandtl number while maintaining accuracy and physical consistency.

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).

Numerical study of read scheme in one-selector one-resistor crossbar array

Science.gov (United States)

Kim, Sungho; Kim, Hee-Dong; Choi, Sung-Jin

2015-12-01

A comprehensive numerical circuit analysis of read schemes of a one selector-one resistance change memory (1S1R) crossbar array is carried out. Three schemes-the ground, V/2, and V/3 schemes-are compared with each other in terms of sensing margin and power consumption. Without the aid of a complex analytical approach or SPICE-based simulation, a simple numerical iteration method is developed to simulate entire current flows and node voltages within a crossbar array. Understanding such phenomena is essential in successfully evaluating the electrical specifications of selectors for suppressing intrinsic drawbacks of crossbar arrays, such as sneaky current paths and series line resistance problems. This method provides a quantitative tool for the accurate analysis of crossbar arrays and provides guidelines for developing an optimal read scheme, array configuration, and selector device specifications.

Semi-empirical and empirical L X-ray production cross sections for elements with 50 ≤ Z ≤ 92 for protons of 0.5-3.0 MeV

International Nuclear Information System (INIS)

Nekab, M.; Kahoul, A.

2006-01-01

We present in this contribution, semi-empirical production cross sections of the main X-ray lines Lα, Lβ and Lγ for elements from Sn to U and for protons with energies varying from 0.5 to 3.0 MeV. The theoretical X-ray production cross sections are firstly calculated from the theoretical ionization cross sections of the Li (i = 1, 2, 3) subshell within the ECPSSR theory. The semi-empirical Lα, Lβ and Lγ cross sections are then deduced by fitting the available experimental data normalized to their corresponding theoretical values and give the better representation of the experimental data in some cases. On the other hand, the experimental data are directly fitted to deduce the empirical L X-ray production cross sections. A comparison is made between the semi-empirical cross sections, the empirical cross sections reported in this work and the empirical ones reported by Reis and Jesus [M.A. Reis, A.P. Jesus, Atom. Data Nucl. Data Tables 63 (1996) 1] and those of Strivay and Weber [Strivay, G. Weber, Nucl. Instr. and Meth. B 190 (2002) 112

A Novel Magnetic Actuation Scheme to Disaggregate Nanoparticles and Enhance Passage across the Blood–Brain Barrier

Directory of Open Access Journals (Sweden)

Ali Kafash Hoshiar

2017-12-01

Full Text Available The blood–brain barrier (BBB hinders drug delivery to the brain. Despite various efforts to develop preprogramed actuation schemes for magnetic drug delivery, the unmodeled aggregation phenomenon limits drug delivery performance. This paper proposes a novel scheme with an aggregation model for a feed-forward magnetic actuation design. A simulation platform for aggregated particle delivery is developed and an actuation scheme is proposed to deliver aggregated magnetic nanoparticles (MNPs using a discontinuous asymmetrical magnetic actuation. The experimental results with a Y-shaped channel indicated the success of the proposed scheme in steering and disaggregation. The delivery performance of the developed scheme was examined using a realistic, three-dimensional (3D vessel simulation. Furthermore, the proposed scheme enhanced the transport and uptake of MNPs across the BBB in mice. The scheme presented here facilitates the passage of particles across the BBB to the brain using an electromagnetic actuation scheme.

High order scheme for the non-local transport in ICF plasmas

Energy Technology Data Exchange (ETDEWEB)

Feugeas, J.L.; Nicolai, Ph.; Schurtz, G. [Bordeaux-1 Univ., Centre Lasers Intenses et Applications (UMR 5107), 33 - Talence (France); Charrier, P.; Ahusborde, E. [Bordeaux-1 Univ., MAB, 33 - Talence (France)

2006-06-15

A high order practical scheme for a model of non-local transport is here proposed to be used in multidimensional radiation hydrodynamic codes. A high order scheme is necessary to solve non-local problems on strongly deformed meshes that are on hot point or ablation front zones. It is shown that the errors made by a classical 5 point scheme on a disturbed grid can be of the same order of magnitude as the non-local effects. The use of a 9 point scheme in a simulation of inertial confinement fusion appears to be essential.

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

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

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.

Semiempirical and DFT computations of the influence of Tb(III) dopant on unit cell dimensions of cerium(III) fluoride.

Science.gov (United States)

Shyichuk, Andrii; Runowski, Marcin; Lis, Stefan; Kaczkowski, Jakub; Jezierski, Andrzej

2015-01-30

Several computational methods, both semiempirical and ab initio, were used to study the influence of the amount of dopant on crystal cell dimensions of CeF3 doped with Tb(3+) ions (CeF3 :Tb(3+) ). AM1, RM1, PM3, PM6, and PM7 semiempirical parameterization models were used, while the Sparkle model was used to represent the lanthanide cations in all cases. Ab initio calculations were performed by means of GGA+U/PBE projector augmented wave density functional theory. The computational results agree well with the experimental data. According to both computation and experiment, the crystal cell parameters undergo a linear decrease with increasing amount of the dopant. The computations performed using Sparkle/PM3 and DFT methods resulted in the best agreement with the experiment with the average deviation of about 1% in both cases. Typical Sparkle/PM3 computation on a 2×2×2 supercell of CeF3:Tb3+ lasted about two orders of magnitude shorter than the DFT computation concerning a unit cell of this material. © 2014 Wiley Periodicals, Inc.

Trajectory errors of different numerical integration schemes diagnosed with the MPTRAC advection module driven by ECMWF operational analyses

Science.gov (United States)

Rößler, Thomas; Stein, Olaf; Heng, Yi; Baumeister, Paul; Hoffmann, Lars

2018-02-01

The accuracy of trajectory calculations performed by Lagrangian particle dispersion models (LPDMs) depends on various factors. The optimization of numerical integration schemes used to solve the trajectory equation helps to maximize the computational efficiency of large-scale LPDM simulations. We analyzed global truncation errors of six explicit integration schemes of the Runge-Kutta family, which we implemented in the Massive-Parallel Trajectory Calculations (MPTRAC) advection module. The simulations were driven by wind fields from operational analysis and forecasts of the European Centre for Medium-Range Weather Forecasts (ECMWF) at T1279L137 spatial resolution and 3 h temporal sampling. We defined separate test cases for 15 distinct regions of the atmosphere, covering the polar regions, the midlatitudes, and the tropics in the free troposphere, in the upper troposphere and lower stratosphere (UT/LS) region, and in the middle stratosphere. In total, more than 5000 different transport simulations were performed, covering the months of January, April, July, and October for the years 2014 and 2015. We quantified the accuracy of the trajectories by calculating transport deviations with respect to reference simulations using a fourth-order Runge-Kutta integration scheme with a sufficiently fine time step. Transport deviations were assessed with respect to error limits based on turbulent diffusion. Independent of the numerical scheme, the global truncation errors vary significantly between the different regions. Horizontal transport deviations in the stratosphere are typically an order of magnitude smaller compared with the free troposphere. We found that the truncation errors of the six numerical schemes fall into three distinct groups, which mostly depend on the numerical order of the scheme. Schemes of the same order differ little in accuracy, but some methods need less computational time, which gives them an advantage in efficiency. The selection of the integration

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.

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)

Boosting flood warning schemes with fast emulator of detailed hydrodynamic models

Science.gov (United States)

Bellos, V.; Carbajal, J. P.; Leitao, J. P.

2017-12-01

Floods are among the most destructive catastrophic events and their frequency has incremented over the last decades. To reduce flood impact and risks, flood warning schemes are installed in flood prone areas. Frequently, these schemes are based on numerical models which quickly provide predictions of water levels and other relevant observables. However, the high complexity of flood wave propagation in the real world and the need of accurate predictions in urban environments or in floodplains hinders the use of detailed simulators. This sets the difficulty, we need fast predictions that meet the accuracy requirements. Most physics based detailed simulators although accurate, will not fulfill the speed demand. Even if High Performance Computing techniques are used (the magnitude of required simulation time is minutes/hours). As a consequence, most flood warning schemes are based in coarse ad-hoc approximations that cannot take advantage a detailed hydrodynamic simulation. In this work, we present a methodology for developing a flood warning scheme using an Gaussian Processes based emulator of a detailed hydrodynamic model. The methodology consists of two main stages: 1) offline stage to build the emulator; 2) online stage using the emulator to predict and generate warnings. The offline stage consists of the following steps: a) definition of the critical sites of the area under study, and the specification of the observables to predict at those sites, e.g. water depth, flow velocity, etc.; b) generation of a detailed simulation dataset to train the emulator; c) calibration of the required parameters (if measurements are available). The online stage is carried on using the emulator to predict the relevant observables quickly, and the detailed simulator is used in parallel to verify key predictions of the emulator. The speed gain given by the emulator allows also to quantify uncertainty in predictions using ensemble methods. The above methodology is applied in real

The effect of a dynamic background albedo scheme on Sahel/Sahara precipitation during the mid-Holocene

Directory of Open Access Journals (Sweden)

F. S. E. Vamborg

2011-02-01

Full Text Available We have implemented a new albedo scheme that takes the dynamic behaviour of the surface below the canopy into account, into the land-surface scheme of the MPI-ESM. The standard (static scheme calculates the seasonal canopy albedo as a function of leaf area index, whereas the background albedo is a gridbox constant derived from satellite measurements. The new (dynamic scheme additionally models the background albedo as a slowly changing function of organic matter in the ground and of litter and standing dead biomass covering the ground. We use the two schemes to investigate the interactions between vegetation, albedo and precipitation in the Sahel/Sahara for two time-slices: pre-industrial and mid-Holocene. The dynamic scheme represents the seasonal cycle of albedo and the correspondence between annual mean albedo and vegetation cover in a more consistent way than the static scheme. It thus gives a better estimate of albedo change between the two time periods. With the introduction of the dynamic scheme, precipitation is increased by 30 mm yr⁻¹ for the pre-industrial simulation and by about 80 mm yr⁻¹ for the mid-Holocene simulation. The present-day dry bias in the Sahel of standard ECHAM5 is thus reduced and the sensitivity of precipitation to mid-Holocene external forcing is increased by around one third. The locations of mid-Holocene lakes, as estimated from reconstructions, lie south of the modelled desert border in both mid-Holocene simulations. The magnitude of simulated rainfall in this area is too low to fully sustain lakes, however it is captured better with the dynamic scheme. The dynamic scheme leads to increased vegetation variability in the remaining desert region, indicating a higher frequency of green spells, thus reaching a better agreement with the vegetation distribution as derived from pollen records.

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.

Cost-based droop scheme with lower generation costs for microgrids

DEFF Research Database (Denmark)

Nutkani, I. U.; Loh, Poh Chiang; Blaabjerg, Frede

2013-01-01

on the DG kVA ratings. Other operating characteristics like generation costs, efficiencies and emission penalties at different loadings have not been considered. This makes existing droop schemes not too well-suited for standalone microgrids without central management system, where different types of DGs...... usually exist. As an alternative, this paper proposes a cost-based droop scheme, whose objective is to reduce a generation cost realized with various DG operating characteristics taken into consideration. The proposed droop scheme therefore retains all advantages of the traditional droop schemes, while...... at the same time keep its generation cost low. These findings have been validated through simulation and scaled down lab experiment....

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.

Implementation of a turbulent orographic form drag scheme in WRF and its application to the Tibetan Plateau

Science.gov (United States)

Zhou, Xu; Yang, Kun; Wang, Yan

2018-04-01

Sub-grid-scale orographic variation (smaller than 5 km) exerts turbulent form drag on atmospheric flows and significantly retards the wind speed. The Weather Research and Forecasting model (WRF) includes a turbulent orographic form drag (TOFD) scheme that adds the drag to the surface layer. In this study, another TOFD scheme has been incorporated in WRF3.7, which exerts an exponentially decaying drag from the surface layer to upper layers. To investigate the effect of the new scheme, WRF with the old scheme and with the new one was used to simulate the climate over the complex terrain of the Tibetan Plateau from May to October 2010. The two schemes were evaluated in terms of the direct impact (on wind fields) and the indirect impact (on air temperature and precipitation). The new TOFD scheme alleviates the mean bias in the surface wind components, and clearly reduces the root mean square error (RMSEs) in seasonal mean wind speed (from 1.10 to 0.76 m s-1), when referring to the station observations. Furthermore, the new TOFD scheme also generally improves the simulation of wind profile, as characterized by smaller biases and RMSEs than the old one when referring to radio sounding data. Meanwhile, the simulated precipitation with the new scheme is improved, with reduced mean bias (from 1.34 to 1.12 mm day-1) and RMSEs, which is due to the weakening of water vapor flux at low-level atmosphere with the new scheme when crossing the Himalayan Mountains. However, the simulation of 2-m air temperature is little improved.

Bursty data traffic via satellite: performance comparison between two TDMA access schemes

OpenAIRE

Celandroni, Nedo; Ferro, Erina; Potort?, Francesco; Maral, Gerard

1997-01-01

This paper reports the simulation results of a performance comparison between two centralised thin route TDrvlA satellite access schemes, in terms of bursty data transmission delay in the context of LAN interconnection traffic. The schemes compared are CFRA' I, and FODA/IBEA'

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.

Research on a New Control Scheme of Photovoltaic Grid Power Generation System

Directory of Open Access Journals (Sweden)

Dong-Hui Li

2014-01-01

Full Text Available A new type of photovoltaic grid power generation system control scheme to solve the problems of the conventional photovoltaic grid power generation systems is presented. To aim at the oscillation and misjudgment of traditional perturbation observation method, an improved perturbation observation method comparing to the next moment power is proposed, combining with BOOST step-up circuit to realize the maximum power tracking. To counter the harmonic pollution problem in photovoltaic grid power generation system, the deadbeat control scheme in fundamental wave synchronous frequency rotating coordinate system of power grid is presented. A parameter optimization scheme based on positive feedback of active frequency shift island detection to solve the problems like the nondetection zone due to the import of disturbance in traditional island detection method is proposed. Finally, the results in simulation environment by MATLAB/Simulink simulation and experiment environment verify the validity and superiority of the proposed scheme.

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.

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.

Uncertainty from the choice of microphysics scheme in convection-permitting models significantly exceeds aerosol effects

Directory of Open Access Journals (Sweden)

B. White

2017-10-01

Full Text Available This study investigates the hydrometeor development and response to cloud droplet number concentration (CDNC perturbations in convection-permitting model configurations. We present results from a real-data simulation of deep convection in the Congo basin, an idealised supercell case, and a warm-rain large-eddy simulation (LES. In each case we compare two frequently used double-moment bulk microphysics schemes and investigate the response to CDNC perturbations. We find that the variability among the two schemes, including the response to aerosol, differs widely between these cases. In all cases, differences in the simulated cloud morphology and precipitation are found to be significantly greater between the microphysics schemes than due to CDNC perturbations within each scheme. Further, we show that the response of the hydrometeors to CDNC perturbations differs strongly not only between microphysics schemes, but the inter-scheme variability also differs between cases of convection. Sensitivity tests show that the representation of autoconversion is the dominant factor that drives differences in rain production between the microphysics schemes in the idealised precipitating shallow cumulus case and in a subregion of the Congo basin simulations dominated by liquid-phase processes. In this region, rain mass is also shown to be relatively insensitive to the radiative effects of an overlying layer of ice-phase cloud. The conversion of cloud ice to snow is the process responsible for differences in cold cloud bias between the schemes in the Congo. In the idealised supercell case, thermodynamic impacts on the storm system using different microphysics parameterisations can equal those due to aerosol effects. These results highlight the large uncertainty in cloud and precipitation responses to aerosol in convection-permitting simulations and have important implications not only for process studies of aerosol–convection interaction, but also for

A High-Accuracy Linear Conservative Difference Scheme for Rosenau-RLW Equation

Directory of Open Access Journals (Sweden)

Jinsong Hu

2013-01-01

Full Text Available We study the initial-boundary value problem for Rosenau-RLW equation. We propose a three-level linear finite difference scheme, which has the theoretical accuracy of Oτ2+h4. The scheme simulates two conservative properties of original problem well. The existence, uniqueness of difference solution, and a priori estimates in infinite norm are obtained. Furthermore, we analyze the convergence and stability of the scheme by energy method. At last, numerical experiments demonstrate the theoretical results.

Towards information-optimal simulation of partial differential equations.

Science.gov (United States)

Leike, Reimar H; Enßlin, Torsten A

2018-03-01

Most simulation schemes for partial differential equations (PDEs) focus on minimizing a simple error norm of a discretized version of a field. This paper takes a fundamentally different approach; the discretized field is interpreted as data providing information about a real physical field that is unknown. This information is sought to be conserved by the scheme as the field evolves in time. Such an information theoretic approach to simulation was pursued before by information field dynamics (IFD). In this paper we work out the theory of IFD for nonlinear PDEs in a noiseless Gaussian approximation. The result is an action that can be minimized to obtain an information-optimal simulation scheme. It can be brought into a closed form using field operators to calculate the appearing Gaussian integrals. The resulting simulation schemes are tested numerically in two instances for the Burgers equation. Their accuracy surpasses finite-difference schemes on the same resolution. The IFD scheme, however, has to be correctly informed on the subgrid correlation structure. In certain limiting cases we recover well-known simulation schemes like spectral Fourier-Galerkin methods. We discuss implications of the approximations made.

Unconditionally energy stable numerical schemes for phase-field vesicle membrane model

Science.gov (United States)

Guillén-González, F.; Tierra, G.

2018-02-01

Numerical schemes to simulate the deformation of vesicles membranes via minimizing the bending energy have been widely studied in recent times due to its connection with many biological motivated problems. In this work we propose a new unconditionally energy stable numerical scheme for a vesicle membrane model that satisfies exactly the conservation of volume constraint and penalizes the surface area constraint. Moreover, we extend these ideas to present an unconditionally energy stable splitting scheme decoupling the interaction of the vesicle with a surrounding fluid. Finally, the well behavior of the proposed schemes are illustrated through several computational experiments.

The Impact of Microphysical Schemes on Hurricane Intensity and Track

Science.gov (United States)

Tao, Wei-Kuo; Shi, Jainn Jong; Chen, Shuyi S.; Lang, Stephen; Lin, Pay-Liam; Hong, Song-You; Peters-Lidard, Christa; Hou, Arthur

2011-01-01

During the past decade, both research and operational numerical weather prediction models [e.g. the Weather Research and Forecasting Model (WRF)] have started using more complex microphysical schemes originally developed for high-resolution cloud resolving models (CRMs) with 1-2 km or less horizontal resolutions. WRF is a next-generation meso-scale forecast model and assimilation system. It incorporates a modern software framework, advanced dynamics, numerics and data assimilation techniques, a multiple moveable nesting capability, and improved physical packages. WRF can be used for a wide range of applications, from idealized research to operational forecasting, with an emphasis on horizontal grid sizes in the range of 1-10 km. The current WRF includes several different microphysics options. At NASA Goddard, four different cloud microphysics options have been implemented into WRF. The performance of these schemes is compared to those of the other microphysics schemes available in WRF for an Atlantic hurricane case (Katrina). In addition, a brief review of previous modeling studies on the impact of microphysics schemes and processes on the intensity and track of hurricanes is presented and compared against the current Katrina study. In general, all of the studies show that microphysics schemes do not have a major impact on track forecasts but do have more of an effect on the simulated intensity. Also, nearly all of the previous studies found that simulated hurricanes had the strongest deepening or intensification when using only warm rain physics. This is because all of the simulated precipitating hydrometeors are large raindrops that quickly fall out near the eye-wall region, which would hydrostatically produce the lowest pressure. In addition, these studies suggested that intensities become unrealistically strong when evaporative cooling from cloud droplets and melting from ice particles are removed as this results in much weaker downdrafts in the simulated

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)

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...

Performance analyses and improvements for the IEEE 802.15.4 CSMA/CA scheme with heterogeneous buffered conditions.

Science.gov (United States)

Zhu, Jianping; Tao, Zhengsu; Lv, Chunfeng

2012-01-01

Studies of the IEEE 802.15.4 Carrier Sense Multiple Access with Collision Avoidance (CSMA/CA) scheme have been received considerable attention recently, with most of these studies focusing on homogeneous or saturated traffic. Two novel transmission schemes-OSTS/BSTS (One Service a Time Scheme/Bulk Service a Time Scheme)-are proposed in this paper to improve the behaviors of time-critical buffered networks with heterogeneous unsaturated traffic. First, we propose a model which contains two modified semi-Markov chains and a macro-Markov chain combined with the theory of M/G/1/K queues to evaluate the characteristics of these two improved CSMA/CA schemes, in which traffic arrivals and accessing packets are bestowed with non-preemptive priority over each other, instead of prioritization. Then, throughput, packet delay and energy consumption of unsaturated, unacknowledged IEEE 802.15.4 beacon-enabled networks are predicted based on the overall point of view which takes the dependent interactions of different types of nodes into account. Moreover, performance comparisons of these two schemes with other non-priority schemes are also proposed. Analysis and simulation results show that delay and fairness of our schemes are superior to those of other schemes, while throughput and energy efficiency are superior to others in more heterogeneous situations. Comprehensive simulations demonstrate that the analysis results of these models match well with the simulation results.

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.

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

Age-of-Air, Tape Recorder, and Vertical Transport Schemes

Science.gov (United States)

Lin, S.-J.; Einaudi, Franco (Technical Monitor)

2000-01-01

A numerical-analytic investigation of the impacts of vertical transport schemes on the model simulated age-of-air and the so-called 'tape recorder' will be presented using an idealized 1-D column transport model as well as a more realistic 3-D dynamical model. By comparing to the 'exact' solutions of 'age-of-air' and the 'tape recorder' obtainable in the 1-D setting, useful insight is gained on the impacts of numerical diffusion and dispersion of numerical schemes used in global models. Advantages and disadvantages of Eulerian, semi-Lagrangian, and Lagrangian transport schemes will be discussed. Vertical resolution requirement for numerical schemes as well as observing systems for capturing the fine details of the 'tape recorder' or any upward propagating wave-like structures can potentially be derived from the 1-D analytic model.

A reappraisal of drug release laws using Monte Carlo simulations: the prevalence of the Weibull function.

Science.gov (United States)

Kosmidis, Kosmas; Argyrakis, Panos; Macheras, Panos

2003-07-01

To verify the Higuchi law and study the drug release from cylindrical and spherical matrices by means of Monte Carlo computer simulation. A one-dimensional matrix, based on the theoretical assumptions of the derivation of the Higuchi law, was simulated and its time evolution was monitored. Cylindrical and spherical three-dimensional lattices were simulated with sites at the boundary of the lattice having been denoted as leak sites. Particles were allowed to move inside it using the random walk model. Excluded volume interactions between the particles was assumed. We have monitored the system time evolution for different lattice sizes and different initial particle concentrations. The Higuchi law was verified using the Monte Carlo technique in a one-dimensional lattice. It was found that Fickian drug release from cylindrical matrices can be approximated nicely with the Weibull function. A simple linear relation between the Weibull function parameters and the specific surface of the system was found. Drug release from a matrix, as a result of a diffusion process assuming excluded volume interactions between the drug molecules, can be described using a Weibull function. This model, although approximate and semiempirical, has the benefit of providing a simple physical connection between the model parameters and the system geometry, which was something missing from other semiempirical models.

Possibilities for marker-assisted selection in aquaculture breeding schemes

International Nuclear Information System (INIS)

Sonesson, A.K.

2007-01-01

FAO estimates that there are around 200 species in aquaculture. However, only a few species have ongoing selective breeding programmes. Marker-assisted selection (MAS) is not used in any aquaculture breeding scheme today. The aim of this chapter, therefore, is to review briefly the current status of aquaculture breeding schemes and to evaluate the possibilities for MAS of aquaculture species. Genetic marker maps have been published for some species in culture. The marker density of these maps is, in general, rather low and the maps are composed of many amplified fragment length polymorphism (AFLP) markers anchored to few microsatellites. Some quantitative trait loci (QTL) have been identified for economically important traits, but they are not yet mapped at a high density. Computer simulations of within-family MAS schemes show a very high increase in genetic gain compared with conventional family-based breeding schemes, mainly due to the large family sizes that are typical for aquaculture breeding schemes. The use of genetic markers to identify individuals and their implications for breeding schemes with control of inbreeding are discussed. (author)

A vertical handoff scheme based on adaptive period

Directory of Open Access Journals (Sweden)

Li Yang

2017-08-01

Full Text Available This paper presents a periodic adaptive vertical handoff scheme.In the phase of handoff initiation,the mobile terminal will adjust the interfaces activating interval to scan the potential new wireless signals according to the Received Signals Strength.In the phase of handoff decision,multiple attribute judgment method are adopted to judge the comprehensive perfomance of each network.The simulation shows that the proposed scheme can discover new wireless networks access the network that has the best comprehensive performance saving consumed power.

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)

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.

A Novel Congestion Detection Scheme in TCP Over OBS Networks

KAUST Repository

Shihada, Basem

2009-02-01

This paper introduces a novel congestion detection scheme for high-bandwidth TCP flows over optical burst switching (OBS) networks, called statistical additive increase multiplicative decrease (SAIMD). SAIMD maintains and analyzes a number of previous round-trip time (RTTs) at the TCP senders in order to identify the confidence with which a packet loss event is due to network congestion. The confidence is derived by positioning short-term RTT in the spectrum of long-term historical RTTs. The derived confidence corresponding to the packet loss is then taken in the developed policy for TCP congestion window adjustment. We will show through extensive simulation that the proposed scheme can effectively solve the false congestion detection problem and significantly outperform the conventional TCP counterparts without losing fairness. The advantages gained in our scheme are at the expense of introducing more overhead in the SAIMD TCP senders. Based on the proposed congestion control algorithm, a throughput model is formulated, and is further verified by simulation results.

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.

On Secure NOMA Systems with Transmit Antenna Selection Schemes

KAUST Repository

Lei, Hongjiang; Zhang, Jianming; Park, Kihong; Xu, Peng; Ansari, Imran Shafique; Pan, Gaofeng; Alomair, Basel; Alouini, Mohamed-Slim

2017-01-01

This paper investigates the secrecy performance of a two-user downlink non-orthogonal multiple access systems. Both single-input and single-output and multiple-input and singleoutput systems with different transmit antenna selection (TAS) strategies are considered. Depending on whether the base station has the global channel state information of both the main and wiretap channels, the exact closed-form expressions for the secrecy outage probability (SOP) with suboptimal antenna selection and optimal antenna selection schemes are obtained and compared with the traditional space-time transmission scheme. To obtain further insights, the asymptotic analysis of the SOP in high average channel power gains regime is presented and it is found that the secrecy diversity order for all the TAS schemes with fixed power allocation is zero. Furthermore, an effective power allocation scheme is proposed to obtain the nonzero diversity order with all the TAS schemes. Monte-Carlo simulations are performed to verify the proposed analytical results.

On Secure NOMA Systems with Transmit Antenna Selection Schemes

KAUST Repository

Lei, Hongjiang

2017-08-09

This paper investigates the secrecy performance of a two-user downlink non-orthogonal multiple access systems. Both single-input and single-output and multiple-input and singleoutput systems with different transmit antenna selection (TAS) strategies are considered. Depending on whether the base station has the global channel state information of both the main and wiretap channels, the exact closed-form expressions for the secrecy outage probability (SOP) with suboptimal antenna selection and optimal antenna selection schemes are obtained and compared with the traditional space-time transmission scheme. To obtain further insights, the asymptotic analysis of the SOP in high average channel power gains regime is presented and it is found that the secrecy diversity order for all the TAS schemes with fixed power allocation is zero. Furthermore, an effective power allocation scheme is proposed to obtain the nonzero diversity order with all the TAS schemes. Monte-Carlo simulations are performed to verify the proposed analytical results.

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)

A Rate Adaptation Scheme According to Channel Conditions in Wireless LANs

Science.gov (United States)

Numoto, Daisuke; Inai, Hiroshi

Rate adaptation in wireless LANs is to select the most suitable transmission rate automatically according to channel condition. If the channel condition is good, a station can choose a higher transmission rate, otherwise, it should choose a lower but noise-resistant transmission rate. Since IEEE 802.11 does not specify any rate adaptation scheme, several schemes have been proposed. However those schemes provide low throughput or unfair transmission opportunities among stations especially when the number of stations increases. In this paper, we propose a rate adaptation scheme under which the transmission rate quickly closes and then stays around an optimum rate even in the presence of a large number of stations. Via simulation, our scheme provides higher throughput than existing ones and almost equal fairness.

A Non-blind Color Image Watermarking Scheme Resistent Against Geometric Attacks

Directory of Open Access Journals (Sweden)

A. Ghafoor

2012-12-01

Full Text Available A non-blind color image watermarking scheme using principle component analysis, discrete wavelet transform and singular value decomposition is proposed. The color components are uncorrelated using principle component analysis. The watermark is embedded into the singular values of discrete wavelet transformed sub-band associated with principle component containing most of the color information. The scheme was tested against various attacks (including histogram equalization, rotation, Gaussian noise, scaling, cropping, Y-shearing, X-shearing, median filtering, affine transformation, translation, salt & pepper, sharpening, to check robustness. The results of proposed scheme are compared with state-of-the-art existing color watermarking schemes using normalized correlation coefficient and peak signal to noise ratio. The simulation results show that proposed scheme is robust and imperceptible.

Optimization bitumen-based upgrading and refining schemes

Energy Technology Data Exchange (ETDEWEB)

Munteanu, M.; Chen, J. [National Centre for Upgrading Technology, Devon, AB (Canada); Natural Resources Canada, Devon, AB (Canada). CanmetENERGY

2009-07-01

This poster highlighted the results of a study in which the entire refining scheme for Canadian bitumen as feedstocks was modelled and simulated under different process configurations, operating conditions and product structures. The aim of the study was to optimize the economic benefits, product quality and energy use under a range of operational scenarios. Optimal refining schemes were proposed along with process conditions for existing refinery configurations and objectives. The goal was to provide guidelines and information for upgrading and refining process design and retrofitting. Critical steps were identified with regards to the upgrading process. It was concluded that the information obtained from this study would lead to significant improvement in process performance and operations, and in reducing the capital cost for building new upgraders and refineries. The simulation results provided valuable information for increasing the marketability of bitumen, reducing greenhouse gas emissions and other environmental impacts associated with bitumen upgrading and refining. tabs., figs.

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

Remote automatic control scheme for plasma arc cutting of contaminated waste

International Nuclear Information System (INIS)

Dudar, A.M.; Ward, C.R.; Kriikku, E.M.

1993-01-01

The Robotics Development Group at the Savannah River Technology Center has developed and implemented a scheme to perform automatic cutting of metallic contaminated waste. The scheme employs a plasma arc cutter in conjunction with a laser ranging sensor attached to a robotic manipulator called the Telerobot. A software algorithm using proportional control is then used to perturb the robot's trajectory in such a way as to regulate the plasma arc standoff and the robot's speed in order to achieve automatic plasma arc cuts. The scheme has been successfully tested on simulated waste materials and the results have been very favorable. This report details the development and testing of the scheme

On Novel Access and Scheduling Schemes for IoT Communications

Directory of Open Access Journals (Sweden)

Zheng Jiang

2016-01-01

Full Text Available The Internet of Things (IoT is expected to foster the development of 5G wireless networks and requires the efficient support for a large number of simultaneous short message communications. To address these challenges, some existing works utilize new waveform and multiuser superposition transmission schemes to improve the capacity of IoT communication. In this paper, we will investigate the spatial degree of freedom of IoT devices based on their distribution, then extend the multiuser shared access (MUSA which is one of the typical MUST schemes to spatial domain, and propose two novel schemes, that is, the preconfigured access scheme and the joint spatial and code domain scheduling scheme, to enhance IoT communication. The results indicate that the proposed schemes can reduce the collision rate dramatically during the IoT random access procedure and improve the performance of IoT communication obviously. Based on the simulation results, it is also shown that the proposed scheduling scheme can achieve the similar performance to the corresponding brute-force scheduling but with lower complexity.

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.

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.

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...

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.

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)

A Coupled Surface Nudging Scheme for use in Retrospective ...

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 modeling. This scheme is known as the flux-adjusting surface data assimilation system (FASDAS) developed by Alapaty et al. (2008). This scheme provides continuous adjustments for soil moisture and temperature (via indirect nudging) and for surface air temperature and water vapor mixing ratio (via direct nudging). The simultaneous application of indirect and direct nudging maintains greater consistency between the soil temperature–moisture and the atmospheric surface layer mass-field variables. The new method, FASDAS, consistently improved the accuracy of the model simulations at weather prediction scales for different horizontal grid resolutions, as well as for high resolution regional climate predictions. This new capability has been released in WRF Version 3.8 as option grid_sfdda = 2. This new capability increased the accuracy of atmospheric inputs for use air quality, hydrology, and ecosystem modeling research to improve the accuracy of respective end-point research outcome. IMPACT: A new method, FASDAS, was implemented into the WRF model to consistently improve the accuracy of the model simulations at weather prediction scales for different horizontal grid resolutions, as wel

Genetic progress in multistage dairy cattle breeding schemes using genetic markers.

Science.gov (United States)

Schrooten, C; Bovenhuis, H; van Arendonk, J A M; Bijma, P

2005-04-01

The aim of this paper was to explore general characteristics of multistage breeding schemes and to evaluate multistage dairy cattle breeding schemes that use information on quantitative trait loci (QTL). Evaluation was either for additional genetic response or for reduction in number of progeny-tested bulls while maintaining the same response. The reduction in response in multistage breeding schemes relative to comparable single-stage breeding schemes (i.e., with the same overall selection intensity and the same amount of information in the final stage of selection) depended on the overall selection intensity, the selection intensity in the various stages of the breeding scheme, and the ratio of the accuracies of selection in the various stages of the breeding scheme. When overall selection intensity was constant, reduction in response increased with increasing selection intensity in the first stage. The decrease in response was highest in schemes with lower overall selection intensity. Reduction in response was limited in schemes with low to average emphasis on first-stage selection, especially if the accuracy of selection in the first stage was relatively high compared with the accuracy in the final stage. Closed nucleus breeding schemes in dairy cattle that use information on QTL were evaluated by deterministic simulation. In the base scheme, the selection index consisted of pedigree information and own performance (dams), or pedigree information and performance of 100 daughters (sires). In alternative breeding schemes, information on a QTL was accounted for by simulating an additional index trait. The fraction of the variance explained by the QTL determined the correlation between the additional index trait and the breeding goal trait. Response in progeny test schemes relative to a base breeding scheme without QTL information ranged from +4.5% (QTL explaining 5% of the additive genetic variance) to +21.2% (QTL explaining 50% of the additive genetic variance). A

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

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.

An Anti-Cheating Visual Cryptography Scheme Based on Chaotic Encryption System

Science.gov (United States)

Han, Yanyan; Xu, Zhuolin; Ge, Xiaonan; He, Wencai

By chaotic encryption system and introducing the trusted third party (TTP), in this paper, an anti-cheating visual cryptography scheme (VCS) is proposed. The scheme solved the problem of dishonest participants and improved the security of chaotic encryption system. Simulation results and analysis show that the recovery image is acceptable, the system can detect the cheating in participants effectively and with high security.

Balanced Central Schemes for the Shallow Water Equations on Unstructured Grids

Science.gov (United States)

Bryson, Steve; Levy, Doron

2004-01-01

We present a two-dimensional, well-balanced, central-upwind scheme for approximating solutions of the shallow water equations in the presence of a stationary bottom topography on triangular meshes. Our starting point is the recent central scheme of Kurganov and Petrova (KP) for approximating solutions of conservation laws on triangular meshes. In order to extend this scheme from systems of conservation laws to systems of balance laws one has to find an appropriate discretization of the source terms. We first show that for general triangulations there is no discretization of the source terms that corresponds to a well-balanced form of the KP scheme. We then derive a new variant of a central scheme that can be balanced on triangular meshes. We note in passing that it is straightforward to extend the KP scheme to general unstructured conformal meshes. This extension allows us to recover our previous well-balanced scheme on Cartesian grids. We conclude with several simulations, verifying the second-order accuracy of our scheme as well as its well-balanced properties.

A discrete-time adaptive control scheme for robot manipulators

Science.gov (United States)

Tarokh, M.

1990-01-01

A discrete-time model reference adaptive control scheme is developed for trajectory tracking of robot manipulators. The scheme utilizes feedback, feedforward, and auxiliary signals, obtained from joint angle measurement through simple expressions. Hyperstability theory is utilized to derive the adaptation laws for the controller gain matrices. It is shown that trajectory tracking is achieved despite gross robot parameter variation and uncertainties. The method offers considerable design flexibility and enables the designer to improve the performance of the control system by adjusting free design parameters. The discrete-time adaptation algorithm is extremely simple and is therefore suitable for real-time implementation. Simulations and experimental results are given to demonstrate the performance of the scheme.

Consistent forcing scheme in the cascaded lattice Boltzmann method.

Science.gov (United States)

Fei, Linlin; Luo, Kai Hong

2017-11-01

In this paper, we give an alternative derivation for the cascaded lattice Boltzmann method (CLBM) within a general multiple-relaxation-time (MRT) framework by introducing a shift matrix. When the shift matrix is a unit matrix, the CLBM degrades into an MRT LBM. Based on this, a consistent forcing scheme is developed for the CLBM. The consistency of the nonslip rule, the second-order convergence rate in space, and the property of isotropy for the consistent forcing scheme is demonstrated through numerical simulations of several canonical problems. Several existing forcing schemes previously used in the CLBM are also examined. The study clarifies the relation between MRT LBM and CLBM under a general framework.

Consistent forcing scheme in the cascaded lattice Boltzmann method

Science.gov (United States)

Fei, Linlin; Luo, Kai Hong

2017-11-01

In this paper, we give an alternative derivation for the cascaded lattice Boltzmann method (CLBM) within a general multiple-relaxation-time (MRT) framework by introducing a shift matrix. When the shift matrix is a unit matrix, the CLBM degrades into an MRT LBM. Based on this, a consistent forcing scheme is developed for the CLBM. The consistency of the nonslip rule, the second-order convergence rate in space, and the property of isotropy for the consistent forcing scheme is demonstrated through numerical simulations of several canonical problems. Several existing forcing schemes previously used in the CLBM are also examined. The study clarifies the relation between MRT LBM and CLBM under a general framework.

On usage of CABARET scheme for tracer transport in INM ocean model

International Nuclear Information System (INIS)

Diansky, Nikolay; Kostrykin, Sergey; Gusev, Anatoly; Salnikov, Nikolay

2010-01-01

The contemporary state of ocean numerical modelling sets some requirements for the numerical advection schemes used in ocean general circulation models (OGCMs). The most important requirements are conservation, monotonicity and numerical efficiency including good parallelization properties. Investigation of some advection schemes shows that one of the best schemes satisfying the criteria is CABARET scheme. 3D-modification of the CABARET scheme was used to develop a new transport module (for temperature and salinity) for the Institute of Numerical Mathematics ocean model (INMOM). Testing of this module on some common benchmarks shows a high accuracy in comparison with the second-order advection scheme used in the INMOM. This new module was incorporated in the INMOM and experiments with the modified model showed a better simulation of oceanic circulation than its previous version.

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

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...

Development of a nonlocal convective mixing scheme with varying upward mixing rates for use in air quality and chemical transport models.

Science.gov (United States)

Mihailović, Dragutin T; Alapaty, Kiran; Sakradzija, Mirjana

2008-06-01

Asymmetrical convective non-local scheme (CON) with varying upward mixing rates is developed for simulation of vertical turbulent mixing in the convective boundary layer in air quality and chemical transport models. The upward mixing rate form the surface layer is parameterized using the sensible heat flux and the friction and convective velocities. Upward mixing rates varying with height are scaled with an amount of turbulent kinetic energy in layer, while the downward mixing rates are derived from mass conservation. This scheme provides a less rapid mass transport out of surface layer into other layers than other asymmetrical convective mixing schemes. In this paper, we studied the performance of a nonlocal convective mixing scheme with varying upward mixing in the atmospheric boundary layer and its impact on the concentration of pollutants calculated with chemical and air-quality models. This scheme was additionally compared versus a local eddy-diffusivity scheme (KSC). Simulated concentrations of NO(2) and the nitrate wet deposition by the CON scheme are closer to the observations when compared to those obtained from using the KSC scheme. Concentrations calculated with the CON scheme are in general higher and closer to the observations than those obtained by the KSC scheme (of the order of 15-20%). Nitrate wet deposition calculated with the CON scheme are in general higher and closer to the observations than those obtained by the KSC scheme. To examine the performance of the scheme, simulated and measured concentrations of a pollutant (NO(2)) and nitrate wet deposition was compared for the year 2002. The comparison was made for the whole domain used in simulations performed by the chemical European Monitoring and Evaluation Programme Unified model (version UNI-ACID, rv2.0) where schemes were incorporated.

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.

Investigation of Turbulence Parametrization Schemes with Reference to the Atmospheric Boundary Layer Over the Aegean Sea During Etesian Winds

Science.gov (United States)

Dandou, A.; Tombrou, M.; Kalogiros, J.; Bossioli, E.; Biskos, G.; Mihalopoulos, N.; Coe, H.

2017-08-01

The spatial structure of the marine atmospheric boundary layer (MABL) over the Aegean Sea is investigated using the Weather Research and Forecasting (WRF) mesoscale model. Two `first-order' non-local and five `1.5-order' local planetary boundary-layer (PBL) parametrization schemes are used. The predictions from the WRF model are evaluated against airborne observations obtained by the UK Facility for Airborne Atmospheric Measurements BAe-14 research aircraft during the Aegean-GAME field campaign. Statistical analysis shows good agreement between measurements and simulations especially at low altitude. Despite the differences between the predicted and measured wind speeds, they reach an agreement index of 0.76. The simulated wind-speed fields close to the surface differ substantially among the schemes (maximum values range from 13 to 18 m s^{-1} at 150-m height), but the differences become marginal at higher levels. In contrast, all schemes show similar spatial variation patterns in potential temperature fields. A warmer (1-2 K) and drier (2-3 g kg^{-1}) layer than is observed, is predicted by almost all schemes under stable conditions (eastern Aegean Sea), whereas a cooler (up to 2 K) and moister (1-2 g kg^{-1}) layer is simulated under near-neutral to nearly unstable conditions (western Aegean Sea). Almost all schemes reproduce the vertical structure of the PBL and the shallow MABL (up to 300 m) well, including the low-level jet in the eastern Aegean Sea, with non-local schemes being closer to observations. The simulated PBL depths diverge (up to 500 m) due to the different criteria applied by the schemes for their calculation. Under stable conditions, the observed MABL depth corresponds to the height above the sea surface where the simulated eddy viscosity reaches a minimum; under neutral to slightly unstable conditions this is close to the top of the simulated entrainment layer. The observed sensible heat fluxes vary from -40 to 25 W m^{-2}, while the simulated

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

Airfoil noise computation use high-order schemes

DEFF Research Database (Denmark)

Zhu, Wei Jun; Shen, Wen Zhong; Sørensen, Jens Nørkær

2007-01-01

High-order finite difference schemes with at least 4th-order spatial accuracy are used to simulate aerodynamically generated noise. The aeroacoustic solver with 4th-order up to 8th-order accuracy is implemented into the in-house flow solver, EllipSys2D/3D. Dispersion-Relation-Preserving (DRP) fin...

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.

DSMC-LBM mapping scheme for rarefied and non-rarefied gas flows

NARCIS (Netherlands)

Di Staso, G.; Clercx, H.J.H.; Succi, S.; Toschi, F.

2016-01-01

We present the formulation of a kinetic mapping scheme between the Direct Simulation Monte Carlo (DSMC) and the Lattice Boltzmann Method (LBM) which is at the basis of the hybrid model used to couple the two methods in view of efficiently and accurately simulate isothermal flows characterized by

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.

MRT Lattice Boltzmann schemes for confined suspension flows

NARCIS (Netherlands)

Sman, van der R.G.M.

2010-01-01

We introduce a novel multiple-relaxation time (modified MRT) Lattice Boltzmann scheme for simulation of confined suspension flow. Via careful tuning of the free eigenvalues of the collision operator we can substantially reduce the error in the so-called hydrodynamic radius. Its performance has been

A method of LED free-form tilted lens rapid modeling based on scheme language

Science.gov (United States)

Dai, Yidan

2017-10-01

According to nonimaging optical principle and traditional LED free-form surface lens, a new kind of LED free-form tilted lens was designed. And a method of rapid modeling based on Scheme language was proposed. The mesh division method was applied to obtain the corresponding surface configuration according to the character of the light source and the desired energy distribution on the illumination plane. Then 3D modeling software and the Scheme language programming are used to generate lens model respectively. With the help of optical simulation software, a light source with the size of 1mm*1mm*1mm in volume is used in experiment, and the lateral migration distance of illumination area is 0.5m, in which total one million rays are computed. We could acquire the simulated results of both models. The simulated output result shows that the Scheme language can prevent the model deformation problems caused by the process of the model transfer, and the degree of illumination uniformity is reached to 82%, and the offset angle is 26°. Also, the efficiency of modeling process is greatly increased by using Scheme language.

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.

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.

A new BIST scheme for low-power and high-resolution DAC testing

Directory of Open Access Journals (Sweden)

H. Li

2003-01-01

Full Text Available A BIST scheme for testing on chip DAC is presented in this paper. We discuss the generation of on chip testing stimuli and the measurement of digital signals with a narrow-band digital filter. We validate the scheme with software simulation and point out the possibility of ADC BIST with verified DACicus-journals.

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

A program code generator for multiphysics biological simulation using markup languages.

Science.gov (United States)

Amano, Akira; Kawabata, Masanari; Yamashita, Yoshiharu; Rusty Punzalan, Florencio; Shimayoshi, Takao; Kuwabara, Hiroaki; Kunieda, Yoshitoshi

2012-01-01

To cope with the complexity of the biological function simulation models, model representation with description language is becoming popular. However, simulation software itself becomes complex in these environment, thus, it is difficult to modify the simulation conditions, target computation resources or calculation methods. In the complex biological function simulation software, there are 1) model equations, 2) boundary conditions and 3) calculation schemes. Use of description model file is useful for first point and partly second point, however, third point is difficult to handle for various calculation schemes which is required for simulation models constructed from two or more elementary models. We introduce a simulation software generation system which use description language based description of coupling calculation scheme together with cell model description file. By using this software, we can easily generate biological simulation code with variety of coupling calculation schemes. To show the efficiency of our system, example of coupling calculation scheme with three elementary models are shown.

Self-Tuning Control Scheme Based on the Robustness σ-Modification Approach

Directory of Open Access Journals (Sweden)

Nabiha Touijer

2017-01-01

Full Text Available This paper deals with the self-tuning control problem of linear systems described by autoregressive exogenous (ARX mathematical models in the presence of unmodelled dynamics. An explicit scheme of control is described, which we use a recursive algorithm on the basis of the robustness σ-modification approach to estimate the parameters of the system, to solve the problem of regulation tracking of the system. This approach was designed with the assumptions that the norm of the vector of the parameters is well-known. A new quadratic criterion is proposed to develop a modified recursive least squares (M-RLS algorithm with σ-modification. The stability condition of the proposed estimation scheme is proved using the concepts of the small gain theorem. The effectiveness and reliability of the proposed M-RLS algorithm are shown by an illustrative simulation example. The effectiveness of the described explicit self-tuning control scheme is demonstrated by simulation results of the cruise control system for a vehicle.

The Impact of Microphysical Schemes on Intensity and Track of Hurricane

Science.gov (United States)

Tao, W. K.; Shi, J. J.; Chen, S. S.; Lang, S.; Lin, P.; Hong, S. Y.; Peters-Lidard, C.; Hou, A.

2010-01-01

During the past decade, both research and operational numerical weather prediction models [e.g. Weather Research and Forecasting Model (WRF)] have started using more complex microphysical schemes originally developed for high-resolution cloud resolving models (CRMs) with a 1-2 km or less horizontal resolutions. The WRF is a next-generation meso-scale forecast model and assimilation system that has incorporated a modern software framework, advanced dynamics, numeric and data assimilation techniques, a multiple moveable nesting capability, and improved physical packages. The WRF model can be used for a wide range of applications, from idealized research to operational forecasting, with an emphasis on horizontal grid sizes in the range of 1-10 km. The current WRF includes several different microphysics options. At Goddard, four different cloud microphysics schemes (warm rain only, two-class of ice, two three-class of ice with either graupel or hail) are implemented into the WRF. The performances of these schemes have been compared to those from other WRF microphysics scheme options for an Atlantic hurricane case. In addition, a brief review and comparison on the previous modeling studies on the impact of microphysics schemes and microphysical processes on intensity and track of hurricane will be presented. Generally, almost all modeling studies found that the microphysics schemes did not have major impacts on track forecast, but did have more effect on the intensity. All modeling studies found that the simulated hurricane has rapid deepening and/or intensification for the warm rain-only case. It is because all hydrometeors were very large raindrops, and they fell out quickly at and near the eye-wall region. This would hydrostatically produce the lowest pressure. In addition, these modeling studies suggested that the simulated hurricane becomes unrealistically strong by removing the evaporative cooling of cloud droplets and melting of ice particles. This is due to the

A Novel Two-Stage Dynamic Spectrum Sharing Scheme in Cognitive Radio Networks

Institute of Scientific and Technical Information of China (English)

Guodong Zhang; Wei Heng; Tian Liang; Chao Meng; Jinming Hu

2016-01-01

In order to enhance the efficiency of spectrum utilization and reduce communication overhead in spectrum sharing process,we propose a two-stage dynamic spectrum sharing scheme in which cooperative and noncooperative modes are analyzed in both stages.In particular,the existence and the uniqueness of Nash Equilibrium (NE) strategies for noncooperative mode are proved.In addition,a distributed iterative algorithm is proposed to obtain the optimal solutions of the scheme.Simulation studies are carried out to show the performance comparison between two modes as well as the system revenue improvement of the proposed scheme compared with a conventional scheme without a virtual price control factor.

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)

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

A Muon Collider scheme based on Frictional Cooling

Energy Technology Data Exchange (ETDEWEB)

Abramowicz, H. [Tel Aviv University, Tel Aviv (Israel); Caldwell, A. [Max-Planck-Institut fuer Physik, Munich (Germany); Galea, R. [Nevis Laboratories, Columbia University, Irvington, NY (United States)]. E-mail: galea@nevis.columbia.edu; Schlenstedt, S. [DESY, Zeuthen (Germany)

2005-07-11

Muon Colliders would usher in a new era of scientific investigation in the field of high-energy particle physics. The cooling of muon beams is proving to be the greatest obstacle in the realization of a Muon Collider. Monte Carlo simulations of a muon cooling scheme based on Frictional Cooling were performed. Critical issues, which require further study, relating to the technical feasibility of such a scheme are identified. Frictional Cooling, as outlined in this paper, provides sufficient six-dimensional emittance to make luminous collisions possible. It holds exciting potential in solving the problem of Muon Cooling.

A Muon Collider scheme based on Frictional Cooling

International Nuclear Information System (INIS)

Abramowicz, H.; Caldwell, A.; Galea, R.; Schlenstedt, S.

2005-01-01

Muon Colliders would usher in a new era of scientific investigation in the field of high-energy particle physics. The cooling of muon beams is proving to be the greatest obstacle in the realization of a Muon Collider. Monte Carlo simulations of a muon cooling scheme based on Frictional Cooling were performed. Critical issues, which require further study, relating to the technical feasibility of such a scheme are identified. Frictional Cooling, as outlined in this paper, provides sufficient six-dimensional emittance to make luminous collisions possible. It holds exciting potential in solving the problem of Muon Cooling

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

High-order asynchrony-tolerant finite difference schemes for partial differential equations

Science.gov (United States)

Aditya, Konduri; Donzis, Diego A.

2017-12-01

Synchronizations of processing elements (PEs) in massively parallel simulations, which arise due to communication or load imbalances between PEs, significantly affect the scalability of scientific applications. We have recently proposed a method based on finite-difference schemes to solve partial differential equations in an asynchronous fashion - synchronization between PEs is relaxed at a mathematical level. While standard schemes can maintain their stability in the presence of asynchrony, their accuracy is drastically affected. In this work, we present a general methodology to derive asynchrony-tolerant (AT) finite difference schemes of arbitrary order of accuracy, which can maintain their accuracy when synchronizations are relaxed. We show that there are several choices available in selecting a stencil to derive these schemes and discuss their effect on numerical and computational performance. We provide a simple classification of schemes based on the stencil and derive schemes that are representative of different classes. Their numerical error is rigorously analyzed within a statistical framework to obtain the overall accuracy of the solution. Results from numerical experiments are used to validate the performance of the schemes.

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.

On applications of chimera grid schemes to store separation

Science.gov (United States)

Cougherty, F. C.; Benek, J. A.; Steger, J. L.

1985-01-01

A finite difference scheme which uses multiple overset meshes to simulate the aerodynamics of aircraft/store interaction and store separation is described. In this chimera, or multiple mesh, scheme, a complex configuration is mapped using a major grid about the main component of the configuration, and minor overset meshes are used to map each additional component such as a store. As a first step in modeling the aerodynamics of store separation, two dimensional inviscid flow calculations were carried out in which one of the minor meshes is allowed to move with respect to the major grid. Solutions of calibrated two dimensional problems indicate that allowing one mesh to move with respect to another does not adversely affect the time accuracy of an unsteady solution. Steady, inviscid three dimensional computations demonstrate the capability to simulate complex configurations, including closely packed multiple bodies.

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

Knowledge-Based Trajectory Error Pattern Method Applied to an Active Force Control Scheme

Directory of Open Access Journals (Sweden)

Endra Pitowarno, Musa Mailah, Hishamuddin Jamaluddin

2012-08-01

Full Text Available The active force control (AFC method is known as a robust control scheme that dramatically enhances the performance of a robot arm particularly in compensating the disturbance effects. The main task of the AFC method is to estimate the inertia matrix in the feedback loop to provide the correct (motor torque required to cancel out these disturbances. Several intelligent control schemes have already been introduced to enhance the estimation methods of acquiring the inertia matrix such as those using neural network, iterative learning and fuzzy logic. In this paper, we propose an alternative scheme called Knowledge-Based Trajectory Error Pattern Method (KBTEPM to suppress the trajectory track error of the AFC scheme. The knowledge is developed from the trajectory track error characteristic based on the previous experimental results of the crude approximation method. It produces a unique, new and desirable error pattern when a trajectory command is forced. An experimental study was performed using simulation work on the AFC scheme with KBTEPM applied to a two-planar manipulator in which a set of rule-based algorithm is derived. A number of previous AFC schemes are also reviewed as benchmark. The simulation results show that the AFC-KBTEPM scheme successfully reduces the trajectory track error significantly even in the presence of the introduced disturbances.Key Words:  Active force control, estimated inertia matrix, robot arm, trajectory error pattern, knowledge-based.

BANDWIDTH AND EFFICIENT ENCODING SCHEME COMBINING TCM-UGM TO STBC

OpenAIRE

ABDELMOUNAIM MOULAY LAKHDAR; MOHAMMED BELADGHAM; ABDESSELAM BASSOU,; MOHAMED BENAISSA

2011-01-01

In this paper, a bandwidth efficient encoding scheme is proposed. It combines the modified version of trellis coded-modulation (called trellis coded-modulation with Ungerboeck-Gray mapping, TCM-UGM) to space-time block code (STBC). The performance of this encoding scheme is investigated over memoryless Rayleigh fading (MRF) channel for throughput 2 bits/s/Hz. The simulation result, using 2/3 rate 16-state TCM-UGM encoder, two transmit antennas and two receive antennas, shows clearly that the ...

PHACK: An Efficient Scheme for Selective Forwarding Attack Detection in WSNs

Directory of Open Access Journals (Sweden)

Anfeng Liu

2015-12-01

Full Text Available In this paper, a Per-Hop Acknowledgement (PHACK-based scheme is proposed for each packet transmission to detect selective forwarding attacks. In our scheme, the sink and each node along the forwarding path generate an acknowledgement (ACK message for each received packet to confirm the normal packet transmission. The scheme, in which each ACK is returned to the source node along a different routing path, can significantly increase the resilience against attacks because it prevents an attacker from compromising nodes in the return routing path, which can otherwise interrupt the return of nodes’ ACK packets. For this case, the PHACK scheme also has better potential to detect abnormal packet loss and identify suspect nodes as well as better resilience against attacks. Another pivotal issue is the network lifetime of the PHACK scheme, as it generates more acknowledgements than previous ACK-based schemes. We demonstrate that the network lifetime of the PHACK scheme is not lower than that of other ACK-based schemes because the scheme just increases the energy consumption in non-hotspot areas and does not increase the energy consumption in hotspot areas. Moreover, the PHACK scheme greatly simplifies the protocol and is easy to implement. Both theoretical and simulation results are given to demonstrate the effectiveness of the proposed scheme in terms of high detection probability and the ability to identify suspect nodes.

Comparing interpolation schemes in dynamic receive ultrasound beamforming

DEFF Research Database (Denmark)

Kortbek, Jacob; Andresen, Henrik; Nikolov, Svetoslav

2005-01-01

In medical ultrasound interpolation schemes are of- ten applied in receive focusing for reconstruction of image points. This paper investigates the performance of various interpolation scheme by means of ultrasound simulations of point scatterers in Field II. The investigation includes conventional...... B-mode imaging and synthetic aperture (SA) imaging using a 192-element, 7 MHz linear array transducer with λ pitch as simulation model. The evaluation consists primarily of calculations of the side lobe to main lobe ratio, SLMLR, and the noise power of the interpolation error. When using...... conventional B-mode imaging and linear interpolation, the difference in mean SLMLR is 6.2 dB. With polynomial interpolation the ratio is in the range 6.2 dB to 0.3 dB using 2nd to 5th order polynomials, and with FIR interpolation the ratio is in the range 5.8 dB to 0.1 dB depending on the filter design...

Asynchronous error-correcting secure communication scheme based on fractional-order shifting chaotic system

Science.gov (United States)

Chao, Luo

2015-11-01

In this paper, a novel digital secure communication scheme is firstly proposed. Different from the usual secure communication schemes based on chaotic synchronization, the proposed scheme employs asynchronous communication which avoids the weakness of synchronous systems and is susceptible to environmental interference. Moreover, as to the transmission errors and data loss in the process of communication, the proposed scheme has the ability to be error-checking and error-correcting in real time. In order to guarantee security, the fractional-order complex chaotic system with the shifting of order is utilized to modulate the transmitted signal, which has high nonlinearity and complexity in both frequency and time domains. The corresponding numerical simulations demonstrate the effectiveness and feasibility of the scheme.

A modified chaos-based communication scheme using Hamiltonian forms and observer

International Nuclear Information System (INIS)

Lopez-Mancilla, D; Cruz-Hernandez, C; Posadas-Castillo, C

2005-01-01

In this work, a modified chaos-based communication scheme is presented. In particular, we use the modified scheme proposed by Lopez-Mancilla and Cruz-Hernandez (2005), that improves the basic scheme for chaotic masking using a single transmission channel proposed by Cuomo and coworkers (1993). It is extended for a special class of Generalized Hamiltonian systems. Substantial differences that significantly affect the reception quality of the sent message, with or without considering noise effect in the transmission channel are given. We use two Hamiltonian Lorenz systems unidirectionally coupled, the first like a master/transmitter system and the other like a slave/receiver system in order to illustrate with numerical simulations the effectiveness of the modified scheme, using chaos synchronization with Hamiltonian forms and observer

A modified chaos-based communication scheme using Hamiltonian forms and observer

Energy Technology Data Exchange (ETDEWEB)

Lopez-Mancilla, D [Engineering Faculty, Baja California Autonomous University (UABC), Km. 103, Carretera Tijuana-Ensenada, 22860, Ensenada, B.C. (Mexico); Cruz-Hernandez, C [Telematics Direction, Scientific Research and Advanced Studies of Ensenada (CICESE), Km. 107 Carretera Tijuana-Ensenada, 22860 Ensenada, B.C. (Mexico); Posadas-Castillo, C [Engineering Faculty, Baja California Autonomous University (UABC), Km. 103, Carretera Tijuana-Ensenada, 22860, Ensenada, B.C. (Mexico); Faculty of Engineering Mechanic and Electrical (FIME), Nuevo Leon Autonomous University (UANL), Pedro de alba s/n Cd. Universitaria San Nicolas de los Garza N.L. (Mexico)

2005-01-01

In this work, a modified chaos-based communication scheme is presented. In particular, we use the modified scheme proposed by Lopez-Mancilla and Cruz-Hernandez (2005), that improves the basic scheme for chaotic masking using a single transmission channel proposed by Cuomo and coworkers (1993). It is extended for a special class of Generalized Hamiltonian systems. Substantial differences that significantly affect the reception quality of the sent message, with or without considering noise effect in the transmission channel are given. We use two Hamiltonian Lorenz systems unidirectionally coupled, the first like a master/transmitter system and the other like a slave/receiver system in order to illustrate with numerical simulations the effectiveness of the modified scheme, using chaos synchronization with Hamiltonian forms and observer.

Charge-conserving FEM-PIC schemes on general grids

International Nuclear Information System (INIS)

Campos Pinto, M.; Jund, S.; Salmon, S.; Sonnendruecker, E.

2014-01-01

Particle-In-Cell (PIC) solvers are a major tool for the understanding of the complex behavior of a plasma or a particle beam in many situations. An important issue for electromagnetic PIC solvers, where the fields are computed using Maxwell's equations, is the problem of discrete charge conservation. In this article, we aim at proposing a general mathematical formulation for charge-conserving finite-element Maxwell solvers coupled with particle schemes. In particular, we identify the finite-element continuity equations that must be satisfied by the discrete current sources for several classes of time-domain Vlasov-Maxwell simulations to preserve the Gauss law at each time step, and propose a generic algorithm for computing such consistent sources. Since our results cover a wide range of schemes (namely curl-conforming finite element methods of arbitrary degree, general meshes in two or three dimensions, several classes of time discretization schemes, particles with arbitrary shape factors and piecewise polynomial trajectories of arbitrary degree), we believe that they provide a useful roadmap in the design of high-order charge-conserving FEM-PIC numerical schemes. (authors)

Butterfly Encryption Scheme for Resource-Constrained Wireless Networks

Directory of Open Access Journals (Sweden)

Raghav V. Sampangi

2015-09-01

Full Text Available Resource-constrained wireless networks are emerging networks such as Radio Frequency Identification (RFID and Wireless Body Area Networks (WBAN that might have restrictions on the available resources and the computations that can be performed. These emerging technologies are increasing in popularity, particularly in defence, anti-counterfeiting, logistics and medical applications, and in consumer applications with growing popularity of the Internet of Things. With communication over wireless channels, it is essential to focus attention on securing data. In this paper, we present an encryption scheme called Butterfly encryption scheme. We first discuss a seed update mechanism for pseudorandom number generators (PRNG, and employ this technique to generate keys and authentication parameters for resource-constrained wireless networks. Our scheme is lightweight, as in it requires less resource when implemented and offers high security through increased unpredictability, owing to continuously changing parameters. Our work focuses on accomplishing high security through simplicity and reuse. We evaluate our encryption scheme using simulation, key similarity assessment, key sequence randomness assessment, protocol analysis and security analysis.

Butterfly Encryption Scheme for Resource-Constrained Wireless Networks.

Science.gov (United States)

Sampangi, Raghav V; Sampalli, Srinivas

2015-09-15

Resource-constrained wireless networks are emerging networks such as Radio Frequency Identification (RFID) and Wireless Body Area Networks (WBAN) that might have restrictions on the available resources and the computations that can be performed. These emerging technologies are increasing in popularity, particularly in defence, anti-counterfeiting, logistics and medical applications, and in consumer applications with growing popularity of the Internet of Things. With communication over wireless channels, it is essential to focus attention on securing data. In this paper, we present an encryption scheme called Butterfly encryption scheme. We first discuss a seed update mechanism for pseudorandom number generators (PRNG), and employ this technique to generate keys and authentication parameters for resource-constrained wireless networks. Our scheme is lightweight, as in it requires less resource when implemented and offers high security through increased unpredictability, owing to continuously changing parameters. Our work focuses on accomplishing high security through simplicity and reuse. We evaluate our encryption scheme using simulation, key similarity assessment, key sequence randomness assessment, protocol analysis and security analysis.

Synchronization and Desynchronizing Control Schemes for Supermarket Refrigeration Systems

DEFF Research Database (Denmark)

Larsen, Lars Finn Sloth; Thybo, Claus Thybo; Izadi-Zamanabadi, Roozbeh

2007-01-01

A supermarket refrigeration system is a hybrid system with switched nonlinear dynamics and discrete-valued input variables such as opening/closing of valves and start/stop of compressors. Practical and simulation studies have shown that the use of distributed hysteresis controllers to operate...... complexity for desynchronizing the valve operations while improving performance. Simulation results indicate the potential increase in efficiency and reduction in wear comparing with traditional control schemes....

Spatial and temporal accuracy of asynchrony-tolerant finite difference schemes for partial differential equations at extreme scales

Science.gov (United States)

Kumari, Komal; Donzis, Diego

2017-11-01

Highly resolved computational simulations on massively parallel machines are critical in understanding the physics of a vast number of complex phenomena in nature governed by partial differential equations. Simulations at extreme levels of parallelism present many challenges with communication between processing elements (PEs) being a major bottleneck. In order to fully exploit the computational power of exascale machines one needs to devise numerical schemes that relax global synchronizations across PEs. This asynchronous computations, however, have a degrading effect on the accuracy of standard numerical schemes.We have developed asynchrony-tolerant (AT) schemes that maintain order of accuracy despite relaxed communications. We show, analytically and numerically, that these schemes retain their numerical properties with multi-step higher order temporal Runge-Kutta schemes. We also show that for a range of optimized parameters,the computation time and error for AT schemes is less than their synchronous counterpart. Stability of the AT schemes which depends upon history and random nature of delays, are also discussed. Support from NSF is gratefully acknowledged.

Effect of synthetic jet modulation schemes on the reduction of a laminar separation bubble

Science.gov (United States)

Seo, J. H.; Cadieux, F.; Mittal, R.; Deem, E.; Cattafesta, L.

2018-03-01

The response of a laminar separation bubble to synthetic jet forcing with various modulation schemes is investigated via direct numerical simulations. A simple sinusoidal waveform is considered as a reference case, and various amplitude modulation schemes, including the square-wave "burst" modulation, are employed in the simulations. The results indicate that burst modulation is less effective at reducing the length of the flow separation than the sinusoidal forcing primarily because burst modulation is associated with a broad spectrum of input frequencies that are higher than the target frequency for the flow control. It is found that such high-frequency forcing delays vortex roll-up and promotes vortex pairing and merging, which have an adverse effect on reducing the separation bubble length. A commonly used amplitude modulation scheme is also found to have reduced effectiveness due to its spectral content. A new amplitude modulation scheme which is tailored to impart more energy at the target frequency is proposed and shown to be more effective than the other modulation schemes. Experimental measurements confirm that modulation schemes can be preserved through the actuator and used to enhance the energy content at the target modulation frequency. The present study therefore suggests that the effectiveness of synthetic jet-based flow control could be improved by carefully designing the spectral content of the modulation scheme.

Simulation of continuous variable quantum games without entanglement

Science.gov (United States)

Li, Shang-Bin

2011-07-01

A simulation scheme of quantum version of Cournot's duopoly is proposed, in which there is a new Nash equilibrium that may also be Pareto optimal without any entanglement involved. The unique property of this simulation scheme is decoherence-free against the symmetric photon loss. Furthermore, we analyze the effects of the asymmetric information on this simulation scheme and investigate the case of asymmetric game caused by asymmetric photon loss. A second-order phase transition-like behavior of the average profits of firms 1 and 2 in a Nash equilibrium can be observed with the change of the degree of asymmetry of the information or the degree of 'virtual cooperation'. It is also found that asymmetric photon loss in this simulation scheme plays a similar role as that with the asymmetric entangled states in the quantum game.

Simulation of continuous variable quantum games without entanglement

International Nuclear Information System (INIS)

Li Shangbin

2011-01-01

A simulation scheme of quantum version of Cournot's duopoly is proposed, in which there is a new Nash equilibrium that may also be Pareto optimal without any entanglement involved. The unique property of this simulation scheme is decoherence-free against the symmetric photon loss. Furthermore, we analyze the effects of the asymmetric information on this simulation scheme and investigate the case of asymmetric game caused by asymmetric photon loss. A second-order phase transition-like behavior of the average profits of firms 1 and 2 in a Nash equilibrium can be observed with the change of the degree of asymmetry of the information or the degree of 'virtual cooperation'. It is also found that asymmetric photon loss in this simulation scheme plays a similar role as that with the asymmetric entangled states in the quantum game.

Simulation of continuous variable quantum games without entanglement

Energy Technology Data Exchange (ETDEWEB)

Li Shangbin, E-mail: stephenli74@yahoo.com.cn [Research and Development Department of Amertron Optoelectronic (Kunshan) Ltd, Jingde Road 28, Kunshan, Suzhou (China)

2011-07-22

A simulation scheme of quantum version of Cournot's duopoly is proposed, in which there is a new Nash equilibrium that may also be Pareto optimal without any entanglement involved. The unique property of this simulation scheme is decoherence-free against the symmetric photon loss. Furthermore, we analyze the effects of the asymmetric information on this simulation scheme and investigate the case of asymmetric game caused by asymmetric photon loss. A second-order phase transition-like behavior of the average profits of firms 1 and 2 in a Nash equilibrium can be observed with the change of the degree of asymmetry of the information or the degree of 'virtual cooperation'. It is also found that asymmetric photon loss in this simulation scheme plays a similar role as that with the asymmetric entangled states in the quantum game.

A hybrid convection scheme for use in non-hydrostatic numerical weather prediction models

Directory of Open Access Journals (Sweden)

Volker Kuell

2008-12-01

Full Text Available The correct representation of convection in numerical weather prediction (NWP models is essential for quantitative precipitation forecasts. Due to its small horizontal scale convection usually has to be parameterized, e.g. by mass flux convection schemes. Classical schemes originally developed for use in coarse grid NWP models assume zero net convective mass flux, because the whole circulation of a convective cell is confined to the local grid column and all convective mass fluxes cancel out. However, in contemporary NWP models with grid sizes of a few kilometers this assumption becomes questionable, because here convection is partially resolved on the grid. To overcome this conceptual problem we propose a hybrid mass flux convection scheme (HYMACS in which only the convective updrafts and downdrafts are parameterized. The generation of the larger scale environmental subsidence, which may cover several grid columns, is transferred to the grid scale equations. This means that the convection scheme now has to generate a net convective mass flux exerting a direct dynamical forcing to the grid scale model via pressure gradient forces. The hybrid convection scheme implemented into the COSMO model of Deutscher Wetterdienst (DWD is tested in an idealized simulation of a sea breeze circulation initiating convection in a realistic manner. The results are compared with analogous simulations with the classical Tiedtke and Kain-Fritsch convection schemes.

An image encryption scheme based on the MLNCML system using DNA sequences

Science.gov (United States)

Zhang, Ying-Qian; Wang, Xing-Yuan; Liu, Jia; Chi, Ze-Lin

2016-07-01

We propose a new image scheme based on the spatiotemporal chaos of the Mixed Linear-Nonlinear Coupled Map Lattices (MLNCML). This spatiotemporal chaotic system has more cryptographic features in dynamics than the system of Coupled Map Lattices (CML). In the proposed scheme, we employ the strategy of DNA computing and one time pad encryption policy, which can enhance the sensitivity to the plaintext and resist differential attack, brute-force attack, statistical attack and plaintext attack. Simulation results and theoretical analysis indicate that the proposed scheme has superior high security.

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.

Multilevel techniques for Reservoir Simulation

DEFF Research Database (Denmark)

Christensen, Max la Cour

The subject of this thesis is the development, application and study of novel multilevel methods for the acceleration and improvement of reservoir simulation techniques. The motivation for addressing this topic is a need for more accurate predictions of porous media flow and the ability to carry...... Full Approximation Scheme) • Variational (Galerkin) upscaling • Linear solvers and preconditioners First, a nonlinear multigrid scheme in the form of the Full Approximation Scheme (FAS) is implemented and studied for a 3D three-phase compressible rock/fluids immiscible reservoir simulator...... is extended to include a hybrid strategy, where FAS is combined with Newton’s method to construct a multilevel nonlinear preconditioner. This method demonstrates high efficiency and robustness. Second, an improved IMPES formulated reservoir simulator is implemented using a novel variational upscaling approach...

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.

Novel UEP LT Coding Scheme with Feedback Based on Different Degree Distributions

Directory of Open Access Journals (Sweden)

Li Ya-Fang

2016-01-01

Full Text Available Traditional unequal error protection (UEP schemes have some limitations and problems, such as the poor UEP performance of high priority data and the seriously sacrifice of low priority data in decoding property. Based on the reasonable applications of different degree distributions in LT codes, this paper puts forward a novel UEP LT coding scheme with a simple feedback to compile these data packets separately. Simulation results show that the proposed scheme can effectively protect high priority data, and improve the transmission efficiency of low priority data from 2.9% to 22.3%. Furthermore, it is fairly suitable to apply this novel scheme to multicast and broadcast environments since only a simple feedback introduced.

Experimental Study on Intelligent Control Scheme for Fan Coil Air-Conditioning System

Directory of Open Access Journals (Sweden)

Yanfeng Li

2013-01-01

Full Text Available An intelligent control scheme for fan coil air-conditioning systems has been put forward in order to overcome the shortcomings of the traditional proportion-integral-derivative (PID control scheme. These shortcomings include the inability of anti-interference and large inertia. An intelligent control test rig of fan coil air-conditioning system has been built, and MATLAB/Simulink dynamics simulation software has been adopted to implement the intelligent control scheme. A software for data exchange has been developed to combine the intelligence control system and the building automation (BA system. Experimental tests have been conducted to investigate the effectiveness of different control schemes including the traditional PID control, fuzzy control, and fuzzy-PID control for fan coil air-conditioning system. The effects of control schemes have been compared and analyzed in robustness, static and dynamic character, and economy. The results have shown that the developed data exchange interface software can induce the intelligent control scheme of the BA system more effectively. Among the proposed control strategies, fuzzy-PID control scheme which has the advantages of both traditional PID and fuzzy schemes is the optimal control scheme for the fan coil air-conditioning system.

Performance Analyses and Improvements for the IEEE 802.15.4 CSMA/CA Scheme with Heterogeneous Buffered Conditions

Directory of Open Access Journals (Sweden)

Chunfeng Lv

2012-04-01

Full Text Available Studies of the IEEE 802.15.4 Carrier Sense Multiple Access with Collision Avoidance (CSMA/CA scheme have been received considerable attention recently, with most of these studies focusing on homogeneous or saturated traffic. Two novel transmission schemes—OSTS/BSTS (One Service a Time Scheme/Bulk Service a Time Scheme—are proposed in this paper to improve the behaviors of time-critical buffered networks with heterogeneous unsaturated traffic. First, we propose a model which contains two modified semi-Markov chains and a macro-Markov chain combined with the theory of M/G/1/K queues to evaluate the characteristics of these two improved CSMA/CA schemes, in which traffic arrivals and accessing packets are bestowed with non-preemptive priority over each other, instead of prioritization. Then, throughput, packet delay and energy consumption of unsaturated, unacknowledged IEEE 802.15.4 beacon-enabled networks are predicted based on the overall point of view which takes the dependent interactions of different types of nodes into account. Moreover, performance comparisons of these two schemes with other non-priority schemes are also proposed. Analysis and simulation results show that delay and fairness of our schemes are superior to those of other schemes, while throughput and energy efficiency are superior to others in more heterogeneous situations. Comprehensive simulations demonstrate that the analysis results of these models match well with the simulation results.

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)

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.

Program scheme using common source lines in channel stacked NAND flash memory with layer selection by multilevel operation

Science.gov (United States)

Kim, Do-Bin; Kwon, Dae Woong; Kim, Seunghyun; Lee, Sang-Ho; Park, Byung-Gook

2018-02-01

To obtain high channel boosting potential and reduce a program disturbance in channel stacked NAND flash memory with layer selection by multilevel (LSM) operation, a new program scheme using boosted common source line (CSL) is proposed. The proposed scheme can be achieved by applying proper bias to each layer through its own CSL. Technology computer-aided design (TCAD) simulations are performed to verify the validity of the new method in LSM. Through TCAD simulation, it is revealed that the program disturbance characteristics is effectively improved by the proposed scheme.

A lightweight target-tracking scheme using wireless sensor network

International Nuclear Information System (INIS)

Kuang, Xing-hong; Shao, Hui-he; Feng, Rui

2008-01-01

This paper describes a lightweight target-tracking scheme using wireless sensor network, where randomly distributed sensor nodes take responsibility for tracking the moving target based on the acoustic sensing signal. At every localization interval, a backoff timer algorithm is performed to elect the leader node and determine the transmission order of the localization nodes. An adaptive active region size algorithm based on the node density is proposed to select the optimal nodes taking part in localization. An improved particle filter algorithm performed by the leader node estimates the target state based on the selected nodes' acoustic energy measurements. Some refinements such as optimal linear combination algorithm, residual resampling algorithm, Markov chain Monte Carlo method are introduced in the scheme to improve the tracking performance. Simulation results validate the efficiency of the proposed tracking scheme

PS-CARA: Context-Aware Resource Allocation Scheme for Mobile Public Safety Networks

Directory of Open Access Journals (Sweden)

Zeeshan Kaleem

2018-05-01

Full Text Available The fifth-generation (5G communications systems are expecting to support users with diverse quality-of-service (QoS requirements. Beside these requirements, the task with utmost importance is to support the emergency communication services during natural or man-made disasters. Most of the conventional base stations are not properly functional during a disaster situation, so deployment of emergency base stations such as mobile personal cell (mPC is crucial. An mPC having moving capability can move in the disaster area to provide emergency communication services. However, mPC deployment causes severe co-channel interference to the users in its vicinity. The problem in the existing resource allocation schemes is its support for static environment, that does not fit well for mPC. So, a resource allocation scheme for mPC users is desired that can dynamically allocate resources based on users’ location and its connection establishment priority. In this paper, we propose a public safety users priority-based context-aware resource allocation (PS-CARA scheme for users sum-rate maximization in disaster environment. Simulations results demonstrate that the proposed PS-CARA scheme can increase the user average and edge rate around 10.3% and 32.8% , respectively because of context information availability and by prioritizing the public safety users. The simulation results ensure that call blocking probability is also reduced considerably under the PS-CARA scheme.

Quality of Recovery Evaluation of the Protection Schemes for Fiber-Wireless Access Networks

Science.gov (United States)

Fu, Minglei; Chai, Zhicheng; Le, Zichun

2016-03-01

With the rapid development of fiber-wireless (FiWi) access network, the protection schemes have got more and more attention due to the risk of huge data loss when failures occur. However, there are few studies on the performance evaluation of the FiWi protection schemes by the unified evaluation criterion. In this paper, quality of recovery (QoR) method was adopted to evaluate the performance of three typical protection schemes (MPMC scheme, OBOF scheme and RPMF scheme) against the segment-level failure in FiWi access network. The QoR models of the three schemes were derived in terms of availability, quality of backup path, recovery time and redundancy. To compare the performance of the three protection schemes comprehensively, five different classes of network services such as emergency service, prioritized elastic service, conversational service, etc. were utilized by means of assigning different QoR weights. Simulation results showed that, for the most service cases, RPMF scheme was proved to be the best solution to enhance the survivability when planning the FiWi access network.

Event-driven simulation of neural population synchronization facilitated by electrical coupling.

Science.gov (United States)

Carrillo, Richard R; Ros, Eduardo; Barbour, Boris; Boucheny, Christian; Coenen, Olivier

2007-02-01

Most neural communication and processing tasks are driven by spikes. This has enabled the application of the event-driven simulation schemes. However the simulation of spiking neural networks based on complex models that cannot be simplified to analytical expressions (requiring numerical calculation) is very time consuming. Here we describe briefly an event-driven simulation scheme that uses pre-calculated table-based neuron characterizations to avoid numerical calculations during a network simulation, allowing the simulation of large-scale neural systems. More concretely we explain how electrical coupling can be simulated efficiently within this computation scheme, reproducing synchronization processes observed in detailed simulations of neural populations.

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.

Sparse grid techniques for particle-in-cell schemes

Science.gov (United States)

Ricketson, L. F.; Cerfon, A. J.

2017-02-01

We propose the use of sparse grids to accelerate particle-in-cell (PIC) schemes. By using the so-called ‘combination technique’ from the sparse grids literature, we are able to dramatically increase the size of the spatial cells in multi-dimensional PIC schemes while paying only a slight penalty in grid-based error. The resulting increase in cell size allows us to reduce the statistical noise in the simulation without increasing total particle number. We present initial proof-of-principle results from test cases in two and three dimensions that demonstrate the new scheme’s efficiency, both in terms of computation time and memory usage.

Escalator: An Autonomous Scheduling Scheme for Convergecast in TSCH.

Science.gov (United States)

Oh, Sukho; Hwang, DongYeop; Kim, Ki-Hyung; Kim, Kangseok

2018-04-16

Time Slotted Channel Hopping (TSCH) is widely used in the industrial wireless sensor networks due to its high reliability and energy efficiency. Various timeslot and channel scheduling schemes have been proposed for achieving high reliability and energy efficiency for TSCH networks. Recently proposed autonomous scheduling schemes provide flexible timeslot scheduling based on the routing topology, but do not take into account the network traffic and packet forwarding delays. In this paper, we propose an autonomous scheduling scheme for convergecast in TSCH networks with RPL as a routing protocol, named Escalator. Escalator generates a consecutive timeslot schedule along the packet forwarding path to minimize the packet transmission delay. The schedule is generated autonomously by utilizing only the local routing topology information without any additional signaling with other nodes. The generated schedule is guaranteed to be conflict-free, in that all nodes in the network could transmit packets to the sink in every slotframe cycle. We implement Escalator and evaluate its performance with existing autonomous scheduling schemes through a testbed and simulation. Experimental results show that the proposed Escalator has lower end-to-end delay and higher packet delivery ratio compared to the existing schemes regardless of the network topology.

A multihop key agreement scheme for wireless ad hoc networks based on channel characteristics.

Science.gov (United States)

Hao, Zhuo; Zhong, Sheng; Yu, Nenghai

2013-01-01

A number of key agreement schemes based on wireless channel characteristics have been proposed recently. However, previous key agreement schemes require that two nodes which need to agree on a key are within the communication range of each other. Hence, they are not suitable for multihop wireless networks, in which nodes do not always have direct connections with each other. In this paper, we first propose a basic multihop key agreement scheme for wireless ad hoc networks. The proposed basic scheme is resistant to external eavesdroppers. Nevertheless, this basic scheme is not secure when there exist internal eavesdroppers or Man-in-the-Middle (MITM) adversaries. In order to cope with these adversaries, we propose an improved multihop key agreement scheme. We show that the improved scheme is secure against internal eavesdroppers and MITM adversaries in a single path. Both performance analysis and simulation results demonstrate that the improved scheme is efficient. Consequently, the improved key agreement scheme is suitable for multihop wireless ad hoc networks.

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

Symanzik Improvement with Dynamical Charm: A 3+1 Scheme for Wilson Quarks arXiv

CERN Document Server

Fritzsch, Patrick; Stollenwerk, Felix; Wolff, Ulli

We discuss the problem of lattice artefacts in QCD simulations enhanced by the introduction of dynamical charmed quarks. In particular, we advocate the use of a massive renormalization scheme with a close to realistic charm mass. To maintain O(a) improvement for Wilson type fermions in this case we define a finite size scheme and carry out a nonperturbative estimation of the clover coefficient $c_\\mathrm{sw}$. It is summarized in a fit formula $c_\\mathrm{sw}(g_0^2)$ that defines an improved action suitable for future dynamical charm simulations.

An Energy-aware Routing Scheme in Delay Tolerant Mobile Sensor Networking

Directory of Open Access Journals (Sweden)

Zhe Chen

2014-08-01

Full Text Available In Delay Tolerant Mobile Sensor Networking (DTMSN, mobile sensor nodes are usually limited to their energy capacity, one important concern in routing design of DTMSN is energy consumption. This paper presents a number of variations of the Epidemic Routing Protocol (ERP to extend the DTMSN lifetime. It introduces the analytical model for ERP, after introducing the concepts behind the Target Delivery Probability and Minimum Delivery Probability, it defines the network lifetime. In this paper, it firstly studies many variations of the Epidemic Routing Protocol to extend the lifetime of the DTMSN. Secondly, based on the Epidemic Routing Protocol, three schemes are introduced. Those schemes rely on the limiting the times of message allowed for propagation (LT scheme, directly controlling the number of the copies (LC scheme, split the copies to the residual energies of the nodes (LE scheme. Finally, with the experiment and the validation of the simulation, the LE scheme can significantly maximize the lifetime of DTMSN, because it minimizes the number of copies and that shifts the generation of the copies to the nodes with larger residual energy.

An Industrial Model Based Disturbance Feedback Control Scheme

DEFF Research Database (Denmark)

Kawai, Fukiko; Nakazawa, Chikashi; Vinther, Kasper

2014-01-01

This paper presents a model based disturbance feedback control scheme. Industrial process systems have been traditionally controlled by using relay and PID controller. However these controllers are affected by disturbances and model errors and these effects degrade control performance. The authors...... propose a new control method that can decrease the negative impact of disturbance and model errors. The control method is motivated by industrial practice by Fuji Electric. Simulation tests are examined with a conventional PID controller and the disturbance feedback control. The simulation results...

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

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

A light weight secure image encryption scheme based on chaos & DNA computing

Directory of Open Access Journals (Sweden)

Bhaskar Mondal

2017-10-01

Full Text Available This paper proposed a new light weight secure cryptographic scheme for secure image communication. In this scheme the plain image is permuted first using a sequence of pseudo random number (PRN and encrypted by DeoxyriboNucleic Acid (DNA computation. Two PRN sequences are generated by a Pseudo Random Number Generator (PRNG based on cross coupled chaotic logistic map using two sets of keys. The first PRN sequence is used for permuting the plain image whereas the second PRN sequence is used for generating random DNA sequence. The number of rounds of permutation and encryption may be variable to increase security. The scheme is proposed for gray label images but the scheme may be extended for color images and text data. Simulation results exhibit that the proposed scheme can defy any kind of attack.

A subgrid parameterization scheme for precipitation

Directory of Open Access Journals (Sweden)

S. Turner

2012-04-01

Full Text Available With increasing computing power, the horizontal resolution of numerical weather prediction (NWP models is improving and today reaches 1 to 5 km. Nevertheless, clouds and precipitation formation are still subgrid scale processes for most cloud types, such as cumulus and stratocumulus. Subgrid scale parameterizations for water vapor condensation have been in use for many years and are based on a prescribed probability density function (PDF of relative humidity spatial variability within the model grid box, thus providing a diagnosis of the cloud fraction. A similar scheme is developed and tested here. It is based on a prescribed PDF of cloud water variability and a threshold value of liquid water content for droplet collection to derive a rain fraction within the model grid. Precipitation of rainwater raises additional concerns relative to the overlap of cloud and rain fractions, however. The scheme is developed following an analysis of data collected during field campaigns in stratocumulus (DYCOMS-II and fair weather cumulus (RICO and tested in a 1-D framework against large eddy simulations of these observed cases. The new parameterization is then implemented in a 3-D NWP model with a horizontal resolution of 2.5 km to simulate real cases of precipitating cloud systems over France.

An integrated urban drainage system model for assessing renovation scheme.

Science.gov (United States)

Dong, X; Zeng, S; Chen, J; Zhao, D

2012-01-01

Due to sustained economic growth in China over the last three decades, urbanization has been on a rapidly expanding track. In recent years, regional industrial relocations were also accelerated across the country from the east coast to the west inland. These changes have led to a large-scale redesign of urban infrastructures, including the drainage system. To help the reconstructed infrastructures towards a better sustainability, a tool is required for assessing the efficiency and environmental performance of different renovation schemes. This paper developed an integrated dynamic modeling tool, which consisted of three models for describing the sewer, the wastewater treatment plant (WWTP) and the receiving water body respectively. Three auxiliary modules were also incorporated to conceptualize the model, calibrate the simulations, and analyze the results. The developed integrated modeling tool was applied to a case study in Shenzhen City, which is one of the most dynamic cities and facing considerable challenges for environmental degradation. The renovation scheme proposed to improve the environmental performance of Shenzhen City's urban drainage system was modeled and evaluated. The simulation results supplied some suggestions for the further improvement of the renovation scheme.

Cluster synchronization for directed community networks via pinning partial schemes

International Nuclear Information System (INIS)

Hu Cheng; Jiang Haijun

2012-01-01

Highlights: ► Cluster synchronization for directed community networks is proposed by pinning partial schemes. ► Each community is considered as a whole. ► Several novel pinning criteria are derived based on the information of communities. ► A numerical example with simulation is provided. - Abstract: In this paper, we focus on driving a class of directed networks to achieve cluster synchronization by pinning schemes. The desired cluster synchronization states are no longer decoupled orbits but a set of un-decoupled trajectories. Each community is considered as a whole and the synchronization criteria are derived based on the information of communities. Several pinning schemes including feedback control and adaptive strategy are proposed to select controlled communities by analyzing the information of each community such as indegrees and outdegrees. In all, this paper answers several challenging problems in pinning control of directed community networks: (1) What communities should be chosen as controlled candidates? (2) How many communities are needed to be controlled? (3) How large should the control gains be used in a given community network to achieve cluster synchronization? Finally, an example with numerical simulations is given to demonstrate the effectiveness of the theoretical results.

Performance of the Goddard multiscale modeling framework with Goddard ice microphysical schemes

Science.gov (United States)

Chern, Jiun-Dar; Tao, Wei-Kuo; Lang, Stephen E.; Matsui, Toshihisa; Li, J.-L. F.; Mohr, Karen I.; Skofronick-Jackson, Gail M.; Peters-Lidard, Christa D.

2016-03-01

The multiscale modeling framework (MMF), which replaces traditional cloud parameterizations with cloud-resolving models (CRMs) within a host atmospheric general circulation model (GCM), has become a new approach for climate modeling. The embedded CRMs make it possible to apply CRM-based cloud microphysics directly within a GCM. However, most such schemes have never been tested in a global environment for long-term climate simulation. The benefits of using an MMF to evaluate rigorously and improve microphysics schemes are here demonstrated. Four one-moment microphysical schemes are implemented into the Goddard MMF and their results validated against three CloudSat/CALIPSO cloud ice products and other satellite data. The new four-class (cloud ice, snow, graupel, and frozen drops/hail) ice scheme produces a better overall spatial distribution of cloud ice amount, total cloud fractions, net radiation, and total cloud radiative forcing than earlier three-class ice schemes, with biases within the observational uncertainties. Sensitivity experiments are conducted to examine the impact of recently upgraded microphysical processes on global hydrometeor distributions. Five processes dominate the global distributions of cloud ice and snow amount in long-term simulations: (1) allowing for ice supersaturation in the saturation adjustment, (2) three additional correction terms in the depositional growth of cloud ice to snow, (3) accounting for cloud ice fall speeds, (4) limiting cloud ice particle size, and (5) new size-mapping schemes for snow and graupel. Despite the cloud microphysics improvements, systematic errors associated with subgrid processes, cyclic lateral boundaries in the embedded CRMs, and momentum transport remain and will require future improvement.

A simple output voltage control scheme for single phase wavelet ...

African Journals Online (AJOL)

DR OKE

of the wavelet modulated (WM) scheme is that a single synthesis function, derived ... a single-phase H-bridge voltage-source (VS) inverter using MATLAB simulations. ... reconstruction process has been suggested to device a new class of ...

Interference mitigation enhancement of switched-based scheme in over-loaded femtocells

KAUST Repository

Gaaloul, Fakhreddine

2012-06-01

This paper proposes adequate methods to improve the interference mitigation capability of a recently investigated switched-based interference reduction scheme in short-range open-access and over-loaded femtocells. It is assumed that the available orthogonal channels for the femtocell network are distributed among operating access points in close vicinity, where each of which knows its allocated channels a priori. For the case when the feedback links are capacity-limited and the available channels can be universally shared and simultaneously used, the paper presents enhanced schemes to identify a channel to serve the desired scheduled user by maintaining the interference power level within a tolerable range. They attempt to either complement the switched-based scheme by minimum interference channel selection or adopt different interference thresholds on available channels, while aiming to reduce the channels examination load. The performance of the proposed schemes is quantified and then compared with those of the single-threshold switched-based scheme via numerical and simulation results. © 2012 IEEE.

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.

Discretization of convection-diffusion equations with finite-difference scheme derived from simplified analytical solutions

International Nuclear Information System (INIS)

Kriventsev, Vladimir

2000-09-01

Most of thermal hydraulic processes in nuclear engineering can be described by general convection-diffusion equations that are often can be simulated numerically with finite-difference method (FDM). An effective scheme for finite-difference discretization of such equations is presented in this report. The derivation of this scheme is based on analytical solutions of a simplified one-dimensional equation written for every control volume of the finite-difference mesh. These analytical solutions are constructed using linearized representations of both diffusion coefficient and source term. As a result, the Efficient Finite-Differencing (EFD) scheme makes it possible to significantly improve the accuracy of numerical method even using mesh systems with fewer grid nodes that, in turn, allows to speed-up numerical simulation. EFD has been carefully verified on the series of sample problems for which either analytical or very precise numerical solutions can be found. EFD has been compared with other popular FDM schemes including novel, accurate (as well as sophisticated) methods. Among the methods compared were well-known central difference scheme, upwind scheme, exponential differencing and hybrid schemes of Spalding. Also, newly developed finite-difference schemes, such as the the quadratic upstream (QUICK) scheme of Leonard, the locally analytic differencing (LOAD) scheme of Wong and Raithby, the flux-spline scheme proposed by Varejago and Patankar as well as the latest LENS discretization of Sakai have been compared. Detailed results of this comparison are given in this report. These tests have shown a high efficiency of the EFD scheme. For most of sample problems considered EFD has demonstrated the numerical error that appeared to be in orders of magnitude lower than that of other discretization methods. Or, in other words, EFD has predicted numerical solution with the same given numerical error but using much fewer grid nodes. In this report, the detailed

Study on Noise Prediction Model and Control Schemes for Substation

Science.gov (United States)

Gao, Yang; Liu, Songtao

2014-01-01

With the government's emphasis on environmental issues of power transmission and transformation project, noise pollution has become a prominent problem now. The noise from the working transformer, reactor, and other electrical equipment in the substation will bring negative effect to the ambient environment. This paper focuses on using acoustic software for the simulation and calculation method to control substation noise. According to the characteristics of the substation noise and the techniques of noise reduction, a substation's acoustic field model was established with the SoundPLAN software to predict the scope of substation noise. On this basis, 4 reasonable noise control schemes were advanced to provide some helpful references for noise control during the new substation's design and construction process. And the feasibility and application effect of these control schemes can be verified by using the method of simulation modeling. The simulation results show that the substation always has the problem of excessive noise at boundary under the conventional measures. The excess noise can be efficiently reduced by taking the corresponding noise reduction methods. PMID:24672356

Further optimization of a parallel double-effect organosilicon distillation scheme through exergy analysis

International Nuclear Information System (INIS)

Sun, Jinsheng; Dai, Leilei; Shi, Ming; Gao, Hong; Cao, Xijia; Liu, Guangxin

2014-01-01

In our previous work, a significant improvement in organosilicon monomer distillation using parallel double-effect heat integration between a heavies removal column and six other columns, as well as heat integration between methyltrichlorosilane and dimethylchlorosilane columns, reduced the total exergy loss of the currently running counterpart by 40.41%. Further research regarding this optimized scheme demonstrated that it was necessary to reduce the higher operating pressure of the methyltrichlorosilane column, which is required for heat integration between the methyltrichlorosilane and dimethylchlorosilane columns. Therefore, in this contribution, a challenger scheme is presented with heat pumps introduced separately from the originally heat-coupled methyltrichlorosilane and dimethylchlorosilane columns in the above-mentioned optimized scheme, which is the prototype for this work. Both schemes are simulated using the same purity requirements used in running industrial units. The thermodynamic properties from the simulation are used to calculate the energy consumption and exergy loss of the two schemes. The results show that the heat pump option further reduces the flowsheet energy consumption and exergy loss by 27.35% and 10.98% relative to the prototype scheme. These results indicate that the heat pumps are superior to heat integration in the context of energy-savings during organosilicon monomer distillation. - Highlights: • Combine the paralleled double-effect and heat pump distillation to organosilicon distillation. • Compare the double-effect with the heat pump in saving energy. • Further cut down the flowsheet energy consumption and exergy loss by 27.35% and 10.98% respectively

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

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)

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

Numerical analysis of boosting scheme for scalable NMR quantum computation

International Nuclear Information System (INIS)

SaiToh, Akira; Kitagawa, Masahiro

2005-01-01

Among initialization schemes for ensemble quantum computation beginning at thermal equilibrium, the scheme proposed by Schulman and Vazirani [in Proceedings of the 31st ACM Symposium on Theory of Computing (STOC'99) (ACM Press, New York, 1999), pp. 322-329] is known for the simple quantum circuit to redistribute the biases (polarizations) of qubits and small time complexity. However, our numerical simulation shows that the number of qubits initialized by the scheme is rather smaller than expected from the von Neumann entropy because of an increase in the sum of the binary entropies of individual qubits, which indicates a growth in the total classical correlation. This result--namely, that there is such a significant growth in the total binary entropy--disagrees with that of their analysis

Identity based Encryption and Biometric Authentication Scheme for Secure Data Access in Cloud Computing

DEFF Research Database (Denmark)

Cheng, Hongbing; Rong, Chunming; Tan, Zheng-Hua

2012-01-01

Cloud computing will be a main information infrastructure in the future; it consists of many large datacenters which are usually geographically distributed and heterogeneous. How to design a secure data access for cloud computing platform is a big challenge. In this paper, we propose a secure data...... access scheme based on identity-based encryption and biometric authentication for cloud computing. Firstly, we describe the security concern of cloud computing and then propose an integrated data access scheme for cloud computing, the procedure of the proposed scheme include parameter setup, key...... distribution, feature template creation, cloud data processing and secure data access control. Finally, we compare the proposed scheme with other schemes through comprehensive analysis and simulation. The results show that the proposed data access scheme is feasible and secure for cloud computing....

Improvement of Modeling Scheme of the Safety Injection Tank with Fluidic Device for Realistic LBLOCA Calculation

International Nuclear Information System (INIS)

Bang, Young Seok; Cheong, Aeju; Woo, Sweng Woong

2014-01-01

Confirmation of the performance of the SIT with FD should be based on thermal-hydraulic analysis of LBLOCA and an adequate and physical model simulating the SIT/FD should be used in the LBLOCA calculation. To develop such a physical model on SIT/FD, simulation of the major phenomena including flow distribution of by standpipe and FD should be justified by full scale experiment and/or plant preoperational testing. Author's previous study indicated that an approximation of SIT/FD phenomena could be obtained by a typical system transient code, MARS-KS, and using 'accumulator' component model, however, that additional improvement on modeling scheme of the FD and standpipe flow paths was needed for a reasonable prediction. One problem was a depressurizing behavior after switchover to low flow injection phase. Also a potential to release of nitrogen gas from the SIT to the downstream pipe and then reactor core through flow paths of FD and standpipe has been concerned. The intrusion of noncondensible gas may have an effect on LBLOCA thermal response. Therefore, a more reliable model on SIT/FD has been requested to get a more accurate prediction and a confidence of the evaluation of LBLOCA. The present paper is to discuss an improvement of modeling scheme from the previous study. Compared to the existing modeling, effect of the present modeling scheme on LBLOCA cladding thermal response is discussed. The present study discussed the modeling scheme of SIT with FD for a realistic simulation of LBLOCA of APR1400. Currently, the SIT blowdown test can be best simulated by the modeling scheme using 'pipe' component with dynamic area reduction. The LBLOCA analysis adopting the modeling scheme showed the PCT increase of 23K when compared to the case of 'accumulator' component model, which was due to the flow rate decrease at transition phase low flow injection and intrusion of nitrogen gas to the core. Accordingly, the effect of SIT/FD modeling

Outage Performance of Flexible OFDM Schemes in Packet-Switched Transmissions