On the spreading and instability of gravity current fronts of arbitrary shape

NASA Astrophysics Data System (ADS)

Zgheib, N.; Bonometti, T.; Balachandar, S.

2012-11-01

Experiments, simulations and theoretical analysis were carried out to study the influence of geometry on the spreading of gravity currents. The horizontal spreading of three different intial planforms of initial release were investigated: an extended ellipse, a cross, and a circle. The experiments used a pulley system for a swift nearly instantaneous release. The case of the axisymmetric cylinder compared favorably with earlier simulations. We ran experiments for multiple aspect ratios for all three configurations. Perhaps the most intriguing of the three cases is the ``ellipse,'' which within a short period of release flipped the major and minor axes. This behavior cannot be captured by current theoretical methods (such as the Box Model). These cases have also been investigated using shallow water and direct numerical simulations. Also, in this study, we investigate the possibility of a Rayleigh-Taylor (RT) instability of the radially moving, but decelerating front. We present a simple theoretical framework based on the inviscid Shallow Water Equations. The theoretical results are supplemented and compared to highly resolved three-dimensional simulations with the Boussinesq approximation. Chateaubriand Fellowship - NSF PIRE grant OISE-0968313.

Chaotic advection at large Péclet number: Electromagnetically driven experiments, numerical simulations, and theoretical predictions

NASA Astrophysics Data System (ADS)

Figueroa, Aldo; Meunier, Patrice; Cuevas, Sergio; Villermaux, Emmanuel; Ramos, Eduardo

2014-01-01

We present a combination of experiment, theory, and modelling on laminar mixing at large Péclet number. The flow is produced by oscillating electromagnetic forces in a thin electrolytic fluid layer, leading to oscillating dipoles, quadrupoles, octopoles, and disordered flows. The numerical simulations are based on the Diffusive Strip Method (DSM) which was recently introduced (P. Meunier and E. Villermaux, "The diffusive strip method for scalar mixing in two-dimensions," J. Fluid Mech. 662, 134-172 (2010)) to solve the advection-diffusion problem by combining Lagrangian techniques and theoretical modelling of the diffusion. Numerical simulations obtained with the DSM are in reasonable agreement with quantitative dye visualization experiments of the scalar fields. A theoretical model based on log-normal Probability Density Functions (PDFs) of stretching factors, characteristic of homogeneous turbulence in the Batchelor regime, allows to predict the PDFs of scalar in agreement with numerical and experimental results. This model also indicates that the PDFs of scalar are asymptotically close to log-normal at late stages, except for the large concentration levels which correspond to low stretching factors.

Compaction Behavior of Granular Materials

NASA Astrophysics Data System (ADS)

Endicott, Mark R.; Kenkre, V. M.; Glass, S. Jill; Hurd, Alan J.

1996-03-01

We report the results of our recent study of compaction of granular materials. A theoretical model is developed for the description of the compaction of granular materials exemplified by granulated ceramic powders. Its predictions are compared to observations of uniaxial compaction tests of ceramic granules of PMN-PT, spray dried alumina and rutile. The theoretical model employs a volume-based statistical mechanics treatment and an activation analogy. Results of a computer simulation of random packing of discs in two dimensions are also reported. The effect of type of particle size distribution and other parameters of that distribution on the calculated quantities are discussed. We examine the implications of the results of the simulation for the theoretical model.

The neural mediators of kindness-based meditation: a theoretical model

PubMed Central

Mascaro, Jennifer S.; Darcher, Alana; Negi, Lobsang T.; Raison, Charles L.

2015-01-01

Although kindness-based contemplative practices are increasingly employed by clinicians and cognitive researchers to enhance prosocial emotions, social cognitive skills, and well-being, and as a tool to understand the basic workings of the social mind, we lack a coherent theoretical model with which to test the mechanisms by which kindness-based meditation may alter the brain and body. Here, we link contemplative accounts of compassion and loving-kindness practices with research from social cognitive neuroscience and social psychology to generate predictions about how diverse practices may alter brain structure and function and related aspects of social cognition. Contingent on the nuances of the practice, kindness-based meditation may enhance the neural systems related to faster and more basic perceptual or motor simulation processes, simulation of another’s affective body state, slower and higher-level perspective-taking, modulatory processes such as emotion regulation and self/other discrimination, and combinations thereof. This theoretical model will be discussed alongside best practices for testing such a model and potential implications and applications of future work. PMID:25729374

Tube Bulge Process : Theoretical Analysis and Finite Element Simulations

NASA Astrophysics Data System (ADS)

Velasco, Raphael; Boudeau, Nathalie

2007-05-01

This paper is focused on the determination of mechanics characteristics for tubular materials, using tube bulge process. A comparative study is made between two different models: theoretical model and finite element analysis. The theoretical model is completely developed, based first on a geometrical analysis of the tube profile during bulging, which is assumed to strain in arc of circles. Strain and stress analysis complete the theoretical model, which allows to evaluate tube thickness and state of stress, at any point of the free bulge region. Free bulging of a 304L stainless steel is simulated using Ls-Dyna 970. To validate FE simulations approach, a comparison between theoretical and finite elements models is led on several parameters such as: thickness variation at the free bulge region pole with bulge height, tube thickness variation with z axial coordinate, and von Mises stress variation with plastic strain. Finally, the influence of geometrical parameters deviations on flow stress curve is observed using analytical model: deviations of the tube outer diameter, its initial thickness and the bulge height measurement are taken into account to obtain a resulting error on plastic strain and von Mises stress.

Distribution and Dynamic Properties of Xenon Dissolved in the Ionic Smectic Phase of [C16mim][NO3]: MD Simulation and Theoretical Model.

PubMed

Frezzato, Diego; Saielli, Giacomo

2016-03-10

We have investigated the structural and dynamic properties of Xe dissolved in the ionic liquid crystal (ILC) phase of 1-hexadecyl-3-methylimidazolium nitrate using classical molecular dynamics (MD) simulations. Xe is found to be preferentially dissolved within the hydrophobic environment of the alkyl chains rather than in the ionic layers of the smectic phase. The structural parameters and the estimated local diffusion coefficients concerning the short-time motion of Xe are used to parametrize a theoretical model based on the Smoluchowski equation for the macroscopic dynamics across the smectic layers, a feature which cannot be directly obtained from the relatively short MD simulations. This protocol represents an efficient combination of computational and theoretical tools to obtain information on slow processes concerning the permeability and diffusivity of the xenon in smectic ILCs.

The Impact of Grading on a Curve: Assessing the Results of Kulick and Wright's Simulation Analysis

ERIC Educational Resources Information Center

Bailey, Gary L.; Steed, Ronald C.

2012-01-01

Kulick and Wright concluded, based on theoretical mathematical simulations of hypothetical student exam scores, that assigning exam grades to students based on the relative position of their exam performance scores within a normal curve may be unfair, given the role that randomness plays in any given student's performance on any given exam.…

Variation and adaptation: learning from success in patient safety-oriented simulation training.

PubMed

Dieckmann, Peter; Patterson, Mary; Lahlou, Saadi; Mesman, Jessica; Nyström, Patrik; Krage, Ralf

2017-01-01

Simulation is traditionally used to reduce errors and their negative consequences. But according to modern safety theories, this focus overlooks the learning potential of the positive performance, which is much more common than errors. Therefore, a supplementary approach to simulation is needed to unfold its full potential. In our commentary, we describe the learning from success (LFS) approach to simulation and debriefing. Drawing on several theoretical frameworks, we suggest supplementing the widespread deficit-oriented, corrective approach to simulation with an approach that focusses on systematically understanding how good performance is produced in frequent (mundane) simulation scenarios. We advocate to investigate and optimize human activity based on the connected layers of any setting: the embodied competences of the healthcare professionals, the social and organizational rules that guide their actions, and the material aspects of the setting. We discuss implications of these theoretical perspectives for the design and conduct of simulation scenarios, post-simulation debriefings, and faculty development programs.

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

PubMed Central

Ding, Zhichao; Yuan, Jie; Long, Xingwu

2018-01-01

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

Theoretical analysis and simulations of strong terahertz radiation from the interaction of ultrashort laser pulses with gases

NASA Astrophysics Data System (ADS)

Chen, Min; Pukhov, Alexander; Peng, Xiao-Yu; Willi, Oswald

2008-10-01

Terahertz (THz) radiation from the interaction of ultrashort laser pulses with gases is studied both by theoretical analysis and particle-in-cell (PIC) simulations. A one-dimensional THz generation model based on the transient ionization electric current mechanism is given, which explains the results of one-dimensional PIC simulations. At the same time the relation between the final THz field and the initial transient ionization current is shown. One- and two-dimensional simulations show that for the THz generation the contribution of the electric current due to ionization is much larger than the one driven by the usual ponderomotive force. Ionization current generated by different laser pulses and gases is also studied numerically. Based on the numerical results we explain the scaling laws for THz emission observed in the recent experiments performed by Xie [Phys. Rev. Lett. 96, 075005 (2006)]. We also study the effective parameter region for the carrier envelop phase measurement by the use of THz generation.

Theoretical analysis and simulations of strong terahertz radiation from the interaction of ultrashort laser pulses with gases.

PubMed

Chen, Min; Pukhov, Alexander; Peng, Xiao-Yu; Willi, Oswald

2008-10-01

Terahertz (THz) radiation from the interaction of ultrashort laser pulses with gases is studied both by theoretical analysis and particle-in-cell (PIC) simulations. A one-dimensional THz generation model based on the transient ionization electric current mechanism is given, which explains the results of one-dimensional PIC simulations. At the same time the relation between the final THz field and the initial transient ionization current is shown. One- and two-dimensional simulations show that for the THz generation the contribution of the electric current due to ionization is much larger than the one driven by the usual ponderomotive force. Ionization current generated by different laser pulses and gases is also studied numerically. Based on the numerical results we explain the scaling laws for THz emission observed in the recent experiments performed by Xie et al. [Phys. Rev. Lett. 96, 075005 (2006)]. We also study the effective parameter region for the carrier envelop phase measurement by the use of THz generation.

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

Kao, Kuo-Hsing; Meyer, Kristin De; Department of Electrical Engineering, KU Leuven, Leuven

Band-to-band tunneling parameters of strained indirect bandgap materials are not well-known, hampering the reliability of performance predictions of tunneling devices based on these materials. The nonlocal band-to-band tunneling model for compressively strained SiGe is calibrated based on a comparison of strained SiGe p-i-n tunneling diode measurements and doping-profile-based diode simulations. Dopant and Ge profiles of the diodes are determined by secondary ion mass spectrometry and capacitance-voltage measurements. Theoretical parameters of the band-to-band tunneling model are calculated based on strain-dependent properties such as bandgap, phonon energy, deformation-potential-based electron-phonon coupling, and hole effective masses of strained SiGe. The latter is determined withmore » a 6-band k·p model. The calibration indicates an underestimation of the theoretical electron-phonon coupling with nearly an order of magnitude. Prospects of compressively strained SiGe tunneling transistors are made by simulations with the calibrated model.« less

Mechanism change in a simulation of peer review: from junk support to elitism.

PubMed

Paolucci, Mario; Grimaldo, Francisco

2014-01-01

Peer review works as the hinge of the scientific process, mediating between research and the awareness/acceptance of its results. While it might seem obvious that science would regulate itself scientifically, the consensus on peer review is eroding; a deeper understanding of its workings and potential alternatives is sorely needed. Employing a theoretical approach supported by agent-based simulation, we examined computational models of peer review, performing what we propose to call redesign , that is, the replication of simulations using different mechanisms . Here, we show that we are able to obtain the high sensitivity to rational cheating that is present in literature. In addition, we also show how this result appears to be fragile against small variations in mechanisms. Therefore, we argue that exploration of the parameter space is not enough if we want to support theoretical statements with simulation, and that exploration at the level of mechanisms is needed. These findings also support prudence in the application of simulation results based on single mechanisms, and endorse the use of complex agent platforms that encourage experimentation of diverse mechanisms.

Mixed quantum-classical simulation of the hydride transfer reaction catalyzed by dihydrofolate reductase based on a mapped system-harmonic bath model

NASA Astrophysics Data System (ADS)

Xu, Yang; Song, Kai; Shi, Qiang

2018-03-01

The hydride transfer reaction catalyzed by dihydrofolate reductase is studied using a recently developed mixed quantum-classical method to investigate the nuclear quantum effects on the reaction. Molecular dynamics simulation is first performed based on a two-state empirical valence bond potential to map the atomistic model to an effective double-well potential coupled to a harmonic bath. In the mixed quantum-classical simulation, the hydride degree of freedom is quantized, and the effective harmonic oscillator modes are treated classically. It is shown that the hydride transfer reaction rate using the mapped effective double-well/harmonic-bath model is dominated by the contribution from the ground vibrational state. Further comparison with the adiabatic reaction rate constant based on the Kramers theory confirms that the reaction is primarily vibrationally adiabatic, which agrees well with the high transmission coefficients found in previous theoretical studies. The calculated kinetic isotope effect is also consistent with the experimental and recent theoretical results.

A theoretical comparison of evolutionary algorithms and simulated annealing

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

Hart, W.E.

1995-08-28

This paper theoretically compares the performance of simulated annealing and evolutionary algorithms. Our main result is that under mild conditions a wide variety of evolutionary algorithms can be shown to have greater performance than simulated annealing after a sufficiently large number of function evaluations. This class of EAs includes variants of evolutionary strategie and evolutionary programming, the canonical genetic algorithm, as well as a variety of genetic algorithms that have been applied to combinatorial optimization problems. The proof of this result is based on a performance analysis of a very general class of stochastic optimization algorithms, which has implications formore » the performance of a variety of other optimization algorithm.« less

VTI Driving Simulator: Mathematical Model of a Four-wheeled Vehicle for Simulation in Real Time. VTI Rapport 267A.

ERIC Educational Resources Information Center

Nordmark, Staffan

1984-01-01

This report contains a theoretical model for describing the motion of a passenger car. The simulation program based on this model is used in conjunction with an advanced driving simulator and run in real time. The mathematical model is complete in the sense that the dynamics of the engine, transmission and steering system is described in some…

Reconstructing in-vivo reflectance spectrum of pigmented skin lesion by Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Wang, Shuang; He, Qingli; Zhao, Jianhua; Lui, Harvey; Zeng, Haishan

2012-03-01

In dermatology applications, diffuse reflectance spectroscopy has been extensively investigated as a promising tool for the noninvasive method to distinguish melanoma from benign pigmented skin lesion (nevus), which is concentrated with the skin chromophores like melanin and hemoglobin. We carried out a theoretical study to examine melanin distribution in human skin tissue and establish a practical optical model for further pigmented skin investigation. The theoretical simulation was using junctional nevus as an example. A multiple layer skin optical model was developed on established anatomy structures of skin, the published optical parameters of different skin layers, blood and melanin. Monte Carlo simulation was used to model the interaction between excitation light and skin tissue and rebuild the diffuse reflectance process from skin tissue. A testified methodology was adopted to determine melanin contents in human skin based on in vivo diffuse reflectance spectra. The rebuild diffuse reflectance spectra were investigated by adding melanin into different layers of the theoretical model. One of in vivo reflectance spectra from Junctional nevi and their surrounding normal skin was studied by compare the ratio between nevus and normal skin tissue in both the experimental and simulated diffuse reflectance spectra. The simulation result showed a good agreement with our clinical measurements, which indicated that our research method, including the spectral ratio method, skin optical model and modifying the melanin content in the model, could be applied in further theoretical simulation of pigmented skin lesions.

Compact SOI optimized slot microring coupled phase-shifted Bragg grating resonator for sensing

NASA Astrophysics Data System (ADS)

Zhao, Chao Ying; Zhang, Lei; Zhang, Cheng Mei

2018-05-01

We propose a novel sensor structure composed of a slot microring and a phase-shifted sidewall Bragg gratings in a slot waveguide. We first present a theoretical analysis of transmission by using the transfer matrix. Then, the mode-field distributions of transmission spectrum obtained from 3D simulations based on FDTD method demonstrates that our sensor exhibit theoretical sensitivity of 297 . 13 nm / RIU, a minimum detection limit of 1 . 1 × 10-4 RIU, the maximum extinction ratio of 20 dB, the quality factor of 2 × 103 and a compact dimension-theoretical structure of 15 μm × 8 . 5 μm. Finally, the sensor's performance is simulated for NaCl solution.

Passive device based on plastic optical fibers to determine the indices of refraction of liquids.

PubMed

Zubia, J; Garitaonaindía, G; Arrúe, J

2000-02-20

We have designed and measured a passive device based on plastic optical fibers (POF's) that one can use to determine the indices of refraction of liquids. A complementary software has also been designed to simulate the behavior of the device. We report on the theoretical model developed for the device, its implementation in a simulation software program, and the results of the simulation. A comparison of the experimental and calculated results is also shown and discussed.

SimPharm: How Pharmacy Students Made Meaning of a Clinical Case Differently in Paper- and Simulation-Based Workshops

ERIC Educational Resources Information Center

Loke, Swee-Kin; Tordoff, June; Winikoff, Michael; McDonald, Jenny; Vlugter, Peter; Duffull, Stephen

2011-01-01

Several scholars contend that learning with computer games and simulations results in students thinking more like professionals. Bearing this goal in mind, we investigated how a group of pharmacy students learnt with an in-house developed computer simulation, SimPharm. Adopting situated cognition as our theoretical lens, we conducted a case study…

Experimental validation of ultrasonic guided modes in electrical cables by optical interferometry.

PubMed

Mateo, Carlos; de Espinosa, Francisco Montero; Gómez-Ullate, Yago; Talavera, Juan A

2008-03-01

In this work, the dispersion curves of elastic waves propagating in electrical cables and in bare copper wires are obtained theoretically and validated experimentally. The theoretical model, based on Gazis equations formulated according to the global matrix methodology, is resolved numerically. Viscoelasticity and attenuation are modeled theoretically using the Kelvin-Voigt model. Experimental tests are carried out using interferometry. There is good agreement between the simulations and the experiments despite the peculiarities of electrical cables.

Chaotic advection at large Péclet number: Electromagnetically driven experiments, numerical simulations, and theoretical predictions

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

Figueroa, Aldo; Meunier, Patrice; Villermaux, Emmanuel

2014-01-15

We present a combination of experiment, theory, and modelling on laminar mixing at large Péclet number. The flow is produced by oscillating electromagnetic forces in a thin electrolytic fluid layer, leading to oscillating dipoles, quadrupoles, octopoles, and disordered flows. The numerical simulations are based on the Diffusive Strip Method (DSM) which was recently introduced (P. Meunier and E. Villermaux, “The diffusive strip method for scalar mixing in two-dimensions,” J. Fluid Mech. 662, 134–172 (2010)) to solve the advection-diffusion problem by combining Lagrangian techniques and theoretical modelling of the diffusion. Numerical simulations obtained with the DSM are in reasonable agreement withmore » quantitative dye visualization experiments of the scalar fields. A theoretical model based on log-normal Probability Density Functions (PDFs) of stretching factors, characteristic of homogeneous turbulence in the Batchelor regime, allows to predict the PDFs of scalar in agreement with numerical and experimental results. This model also indicates that the PDFs of scalar are asymptotically close to log-normal at late stages, except for the large concentration levels which correspond to low stretching factors.« less

Simulation in JFL: Business Writing

ERIC Educational Resources Information Center

Fukushima, Tatsuya

2007-01-01

This article discusses a simulation wherein learners of Japanese as a Foreign Language (JFL) in a business writing course at an American university are assigned tasks to write a series of business letters based on situations that are likely to occur in actual business settings. After an overview of the theoretical background, this article…

School System Simulation: An Effective Model for Educational Leaders.

ERIC Educational Resources Information Center

Nelson, Jorge O.

This study reviews the literature regarding the theoretical rationale for creating a computer-based school system simulation for educational leaders' use in problem solving and decision making. Like all social systems, educational systems are so complex that individuals are hard-pressed to consider all interrelated parts as a totality. A…

Theoretical model of a polarization diffractive elements for the light beams conversion holographic formation in PDLCs

NASA Astrophysics Data System (ADS)

Sharangovich, Sergey N.; Semkin, Artem O.

2017-12-01

In this work a theoretical model of the holographic formation of the polarization diffractive optical elements for the transformation of Gaussian light beams into Bessel-like ones in polymer-dispersed liquid crystals (PDLC) is developed. The model is based on solving the equations of photo-induced Fredericks transition processes for polarization diffractive elements formation by orthogonally polarized light beams with inhomogeneous amplitude and phase profiles. The results of numerical simulation of the material's dielectric tensor changing due to the structure's formation process are presented for various recording beams' polarization states. Based on the results of numerical simulation, the ability to form the diffractive optical elements for light beams transformation by the polarization holography methods is shown.

What neuropsychology tells us about human tool use? The four constraints theory (4CT): mechanics, space, time, and effort.

PubMed

Osiurak, François

2014-06-01

Our understanding of human tool use comes mainly from neuropsychology, particularly from patients with apraxia or action disorganization syndrome. However, there is no integrative, theoretical framework explaining what these neuropsychological syndromes tell us about the cognitive/neural bases of human tool use. The goal of the present article is to fill this gap, by providing a theoretical framework for the study of human tool use: The Four Constraints Theory (4CT). This theory rests on two basic assumptions. First, everyday tool use activities can be formalized as multiple problem situations consisted of four distinct constraints (mechanics, space, time, and effort). Second, each of these constraints can be solved by the means of a specific process (technical reasoning, semantic reasoning, working memory, and simulation-based decision-making, respectively). Besides presenting neuropsychological evidence for 4CT, this article shall address epistemological, theoretical and methodological issues I will attempt to resolve. This article will discuss how 4CT diverges from current cognitive models about several widespread hypotheses (e.g., notion of routine, direct and automatic activation of tool knowledge, simulation-based tool knowledge).

A theoretical and simulation study of the contact discontinuities based on a Vlasov simulation code

NASA Astrophysics Data System (ADS)

Tsai, T. C.; Lyu, L. H.; Chao, J. K.; Chen, M. Q.; Tsai, W. H.

2009-12-01

Contact discontinuity (CD) is the simplest solution that can be obtained from the magnetohydrodynamics (MHD) Rankine-Hugoniot jump conditions. Due to the limitations of the previous kinetic simulation models, the stability of the CD has become a controversial issue in the past 10 years. The stability of the CD is reexamined analytically and numerically. Our theoretical analysis shows that the electron temperature profile and the ion temperature profile must be out of phase across the CD if the CD structure is to be stable in the electron time scale and with zero electron heat flux on either side of the CD. Both a newly developed fourth-order implicit electrostatic Vlasov simulation code and an electromagnetic finite-size particle code are used to examine the stability and the electrostatic nature of the CD structure. Our theoretical prediction is verified by both simulations. Our results of Vlasov simulation also indicate that a simulation with initial electron temperature profile and ion temperature profile varying in phase across the CD will undergo very transient changes in the electron time scale but will relax into a quasi-steady CD structure within a few ion plasma oscillation periods if a real ion-electron mass ratio is used in the simulation and if the boundary conditions allow nonzero heat flux to be presented at the boundaries of the simulation box. The simulation results of this study indicate that the Vlasov simulation is a powerful tool to study nonlinear phenomena with nonperiodic boundary conditions and with nonzero heat flux at the boundaries of the simulation box.

Development of theoretical oxygen saturation calibration curve based on optical density ratio and optical simulation approach

NASA Astrophysics Data System (ADS)

Jumadi, Nur Anida; Beng, Gan Kok; Ali, Mohd Alauddin Mohd; Zahedi, Edmond; Morsin, Marlia

2017-09-01

The implementation of surface-based Monte Carlo simulation technique for oxygen saturation (SaO2) calibration curve estimation is demonstrated in this paper. Generally, the calibration curve is estimated either from the empirical study using animals as the subject of experiment or is derived from mathematical equations. However, the determination of calibration curve using animal is time consuming and requires expertise to conduct the experiment. Alternatively, an optical simulation technique has been used widely in the biomedical optics field due to its capability to exhibit the real tissue behavior. The mathematical relationship between optical density (OD) and optical density ratios (ODR) associated with SaO2 during systole and diastole is used as the basis of obtaining the theoretical calibration curve. The optical properties correspond to systolic and diastolic behaviors were applied to the tissue model to mimic the optical properties of the tissues. Based on the absorbed ray flux at detectors, the OD and ODR were successfully calculated. The simulation results of optical density ratio occurred at every 20 % interval of SaO2 is presented with maximum error of 2.17 % when comparing it with previous numerical simulation technique (MC model). The findings reveal the potential of the proposed method to be used for extended calibration curve study using other wavelength pair.

Dissipative particle dynamics simulations of polymersomes.

PubMed

Ortiz, Vanessa; Nielsen, Steven O; Discher, Dennis E; Klein, Michael L; Lipowsky, Reinhard; Shillcock, Julian

2005-09-22

A DPD model of PEO-based block copolymer vesicles in water is developed by introducing a new density based coarse graining and by using experimental data for interfacial tension. Simulated as a membrane patch, the DPD model is in excellent agreement with experimental data for both the area expansion modulus and the scaling of hydrophobic core thickness with molecular weight. Rupture simulations of polymer vesicles, or "polymersomes", are presented to illustrate the system sizes feasible with DPD. The results should provide guidance for theoretical derivations of scaling laws and also illustrate how spherical polymer vesicles might be studied in simulation.

One-dimensional barcode reading: an information theoretic approach

NASA Astrophysics Data System (ADS)

Houni, Karim; Sawaya, Wadih; Delignon, Yves

2008-03-01

In the convergence context of identification technology and information-data transmission, the barcode found its place as the simplest and the most pervasive solution for new uses, especially within mobile commerce, bringing youth to this long-lived technology. From a communication theory point of view, a barcode is a singular coding based on a graphical representation of the information to be transmitted. We present an information theoretic approach for 1D image-based barcode reading analysis. With a barcode facing the camera, distortions and acquisition are modeled as a communication channel. The performance of the system is evaluated by means of the average mutual information quantity. On the basis of this theoretical criterion for a reliable transmission, we introduce two new measures: the theoretical depth of field and the theoretical resolution. Simulations illustrate the gain of this approach.

One-dimensional barcode reading: an information theoretic approach.

PubMed

Houni, Karim; Sawaya, Wadih; Delignon, Yves

2008-03-10

In the convergence context of identification technology and information-data transmission, the barcode found its place as the simplest and the most pervasive solution for new uses, especially within mobile commerce, bringing youth to this long-lived technology. From a communication theory point of view, a barcode is a singular coding based on a graphical representation of the information to be transmitted. We present an information theoretic approach for 1D image-based barcode reading analysis. With a barcode facing the camera, distortions and acquisition are modeled as a communication channel. The performance of the system is evaluated by means of the average mutual information quantity. On the basis of this theoretical criterion for a reliable transmission, we introduce two new measures: the theoretical depth of field and the theoretical resolution. Simulations illustrate the gain of this approach.

MATLAB Simulation of Gradient-Based Neural Network for Online Matrix Inversion

NASA Astrophysics Data System (ADS)

Zhang, Yunong; Chen, Ke; Ma, Weimu; Li, Xiao-Dong

This paper investigates the simulation of a gradient-based recurrent neural network for online solution of the matrix-inverse problem. Several important techniques are employed as follows to simulate such a neural system. 1) Kronecker product of matrices is introduced to transform a matrix-differential-equation (MDE) to a vector-differential-equation (VDE); i.e., finally, a standard ordinary-differential-equation (ODE) is obtained. 2) MATLAB routine "ode45" is introduced to solve the transformed initial-value ODE problem. 3) In addition to various implementation errors, different kinds of activation functions are simulated to show the characteristics of such a neural network. Simulation results substantiate the theoretical analysis and efficacy of the gradient-based neural network for online constant matrix inversion.

The framework for simulation of bioinspired security mechanisms against network infrastructure attacks.

PubMed

Shorov, Andrey; Kotenko, Igor

2014-01-01

The paper outlines a bioinspired approach named "network nervous system" and methods of simulation of infrastructure attacks and protection mechanisms based on this approach. The protection mechanisms based on this approach consist of distributed procedures of information collection and processing, which coordinate the activities of the main devices of a computer network, identify attacks, and determine necessary countermeasures. Attacks and protection mechanisms are specified as structural models using a set-theoretic approach. An environment for simulation of protection mechanisms based on the biological metaphor is considered; the experiments demonstrating the effectiveness of the protection mechanisms are described.

Neutrons Flux Distributions of the Pu-Be Source and its Simulation by the MCNP-4B Code

NASA Astrophysics Data System (ADS)

Faghihi, F.; Mehdizadeh, S.; Hadad, K.

Neutron Fluence rate of a low intense Pu-Be source is measured by Neutron Activation Analysis (NAA) of 197Au foils. Also, the neutron fluence rate distribution versus energy is calculated using the MCNP-4B code based on ENDF/B-V library. Theoretical simulation as well as our experimental performance are a new experience for Iranians to make reliability with the code for further researches. In our theoretical investigation, an isotropic Pu-Be source with cylindrical volume distribution is simulated and relative neutron fluence rate versus energy is calculated using MCNP-4B code. Variation of the fast and also thermal neutrons fluence rate, which are measured by NAA method and MCNP code, are compared.

Zirconia dental implants degradation by confocal Raman microspectroscopy: analytical simulation and experiments

PubMed Central

Djaker, Nadia; Wulfman, Claudine; Sadoun, Michaël; Lamy de la Chapelle, Marc

2013-01-01

Subsurface hydrothermal degradation of yttria stabilized tetragonal zirconia polycrystals (3Y-TZP) is presented. Evaluation of low temperature degradation (LTD) phase transformation induced by aging in 3Y-TZP is experimentally studied by Raman confocal microspectroscopy. A non-linear distribution of monoclinic volume fraction is determined in depth by using different pinhole sizes. A theoretical simulation is proposed based on the convolution of the excitation intensity profile and the Beer-Lambert law (optical properties of zirconia) to compare between experiment and theory. The calculated theoretical degradation curves matche closely to the experimental ones. Surface transformation (V0) and transformation factor in depth (T) are obtained by comparing simulation and experience for each sample with nondestructive optical sectioning. PMID:23667788

Theoretical, Experimental, and Computational Evaluation of Several Vane-Type Slow-Wave Structures

NASA Technical Reports Server (NTRS)

Wallett, Thomas M.; Qureshi, A. Haq

1994-01-01

Several types of periodic vane slow-wave structures were fabricated. The dispersion characteristics were found by theoretical analysis, experimental testing, and computer simulation using the MAFIA code. Computer-generated characteristics agreed to approximately within 2 percent of the experimental characteristics for all structures. The theoretical characteristics, however, deviated increasingly as the width to height ratio became smaller. Interaction impedances were also computed based on the experimental and computer-generated resonance frequency shifts due to the introduction of a perturbing dielectric rod.

Development and validation of a short-lag spatial coherence theory for photoacoustic imaging

NASA Astrophysics Data System (ADS)

Graham, Michelle T.; Lediju Bell, Muyinatu A.

2018-02-01

We previously derived spatial coherence theory to be implemented for studying theoretical properties of ShortLag Spatial Coherence (SLSC) beamforming applied to photoacoustic images. In this paper, our newly derived theoretical equation is evaluated to generate SLSC images of a point target and a 1.2 mm diameter target and corresponding lateral profiles. We compared SLSC images simulated solely based on our theory to SLSC images created after beamforming acoustic channel data from k-Wave simulations of 1.2 mm-diameter disc target. This process was repeated for a point target and the full width at half the maximum signal amplitudes were measured to estimate the resolution of each imaging system. Resolution as a function of lag was comparable for the first 10% of the receive aperture (i.e., the short-lag region), after which resolution measurements diverged by a maximum of 1 mm between the two types of simulated images. These results indicate the potential for both simulation methods to be utilized as independent resources to study coherence-based photoacoustic beamformers when imaging point-like targets.

A theoretical study on tunneling based biosensor having a redox-active monolayer using physics based simulation

NASA Astrophysics Data System (ADS)

Kim, Kyoung Yeon; Lee, Won Cheol; Yun, Jun Yeon; Lee, Youngeun; Choi, Seoungwook; Jin, Seonghoon; Park, Young June

2018-01-01

We developed a numerical simulator to model the operation of a tunneling based biosensor which has a redox-active monolayer. The simulator takes a realistic device structure as a simulation domain, and it employs the drift-diffusion equation for ion transport, the non-equilibrium Green's function formalism for electron tunneling, and the Ramo-Shockley theorem for accurate calculation of non-faradaic current. We also accounted for the buffer reaction and the immobilized peptide layer. For efficient transient simulation, the implicit time integration scheme is employed where the solution at each time step is obtained from the coupled Newton-Raphson method. As an application, we studied the operation of a recently fabricated reference-electrode free biosensor in various bias conditions and confirmed the effect of buffer reaction and the current flowing mechanism. Using the simulator, we also found a strategy to maximize the sensitivity of the tunneling based sensor.

USING ECO-EVOLUTIONARY INDIVIDUAL-BASED MODELS TO INVESTIGATE SPATIALLY-DEPENDENT PROCESSES IN CONSERVATION GENETICS

EPA Science Inventory

Eco-evolutionary population simulation models are powerful new forecasting tools for exploring management strategies for climate change and other dynamic disturbance regimes. Additionally, eco-evo individual-based models (IBMs) are useful for investigating theoretical feedbacks ...

Optimum Laser Beam Characteristics for Achieving Smoother Ablations in Laser Vision Correction.

PubMed

Verma, Shwetabh; Hesser, Juergen; Arba-Mosquera, Samuel

2017-04-01

Controversial opinions exist regarding optimum laser beam characteristics for achieving smoother ablations in laser-based vision correction. The purpose of the study was to outline a rigorous simulation model for simulating shot-by-shot ablation process. The impact of laser beam characteristics like super Gaussian order, truncation radius, spot geometry, spot overlap, and lattice geometry were tested on ablation smoothness. Given the super Gaussian order, the theoretical beam profile was determined following Lambert-Beer model. The intensity beam profile originating from an excimer laser was measured with a beam profiler camera. For both, the measured and theoretical beam profiles, two spot geometries (round and square spots) were considered, and two types of lattices (reticular and triangular) were simulated with varying spot overlaps and ablated material (cornea or polymethylmethacrylate [PMMA]). The roughness in ablation was determined by the root-mean-square per square root of layer depth. Truncating the beam profile increases the roughness in ablation, Gaussian profiles theoretically result in smoother ablations, round spot geometries produce lower roughness in ablation compared to square geometry, triangular lattices theoretically produce lower roughness in ablation compared to the reticular lattice, theoretically modeled beam profiles show lower roughness in ablation compared to the measured beam profile, and the simulated roughness in ablation on PMMA tends to be lower than on human cornea. For given input parameters, proper optimum parameters for minimizing the roughness have been found. Theoretically, the proposed model can be used for achieving smoothness with laser systems used for ablation processes at relatively low cost. This model may improve the quality of results and could be directly applied for improving postoperative surface quality.

Analysis on flood generation processes by means of a continuous simulation model

NASA Astrophysics Data System (ADS)

Fiorentino, M.; Gioia, A.; Iacobellis, V.; Manfreda, S.

2006-03-01

In the present research, we exploited a continuous hydrological simulation to investigate on key variables responsible of flood peak formation. With this purpose, a distributed hydrological model (DREAM) is used in cascade with a rainfall generator (IRP-Iterated Random Pulse) to simulate a large number of extreme events providing insight into the main controls of flood generation mechanisms. Investigated variables are those used in theoretically derived probability distribution of floods based on the concept of partial contributing area (e.g. Iacobellis and Fiorentino, 2000). The continuous simulation model is used to investigate on the hydrological losses occurring during extreme events, the variability of the source area contributing to the flood peak and its lag-time. Results suggest interesting simplification for the theoretical probability distribution of floods according to the different climatic and geomorfologic environments. The study is applied to two basins located in Southern Italy with different climatic characteristics.

Demonstration of theoretical and experimental simulations in fiber optics course

NASA Astrophysics Data System (ADS)

Yao, Tianfu; Wang, Xiaolin; Shi, Jianhua; Lei, Bing; Liu, Wei; Wang, Wei; Hu, Haojun

2017-08-01

"Fiber optics" course plays a supporting effect in the curriculum frame of optics and photonics at both undergraduate and postgraduate levels. Moreover, the course can be treated as compulsory for students specialized in the fiber-related field, such as fiber communication, fiber sensing and fiber light source. The corresponding content in fiber optics requires the knowledge of geometrical and physical optics as background, including basic optical theory and fiber components in practice. Thus, to help the students comprehend the relatively abundant and complex content, it is necessary to investigate novel teaching method assistant the classic lectures. In this paper, we introduce the multidimensional pattern in fiber-optics teaching involving theoretical and laboratory simulations. First, the theoretical simulations is demonstrated based on the self-developed software named "FB tool" which can be installed in both smart phone with Android operating system and personal computer. FB tool covers the fundamental calculations relating to transverse modes, fiber lasers and nonlinearities and so on. By comparing the calculation results with other commercial software like COMSOL, SFTool shows high accuracy with high speed. Then the laboratory simulations are designed including fiber coupling, Erbium doped fiber amplifiers, fiber components and so on. The simulations not only supports students understand basic knowledge in the course, but also provides opportunities to develop creative projects in fiber optics.

Security Analysis of Smart Grid Cyber Physical Infrastructures Using Modeling and Game Theoretic Simulation

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

Abercrombie, Robert K; Sheldon, Frederick T.

Cyber physical computing infrastructures typically consist of a number of sites are interconnected. Its operation critically depends both on cyber components and physical components. Both types of components are subject to attacks of different kinds and frequencies, which must be accounted for the initial provisioning and subsequent operation of the infrastructure via information security analysis. Information security analysis can be performed using game theory implemented in dynamic Agent Based Game Theoretic (ABGT) simulations. Such simulations can be verified with the results from game theory analysis and further used to explore larger scale, real world scenarios involving multiple attackers, defenders, andmore » information assets. We concentrated our analysis on the electric sector failure scenarios and impact analyses by the NESCOR Working Group Study, From the Section 5 electric sector representative failure scenarios; we extracted the four generic failure scenarios and grouped them into three specific threat categories (confidentiality, integrity, and availability) to the system. These specific failure scenarios serve as a demonstration of our simulation. The analysis using our ABGT simulation demonstrates how to model the electric sector functional domain using a set of rationalized game theoretic rules decomposed from the failure scenarios in terms of how those scenarios might impact the cyber physical infrastructure network with respect to CIA.« less

Complete wetting of graphene by biological lipids

NASA Astrophysics Data System (ADS)

Luan, Binquan; Huynh, Tien; Zhou, Ruhong

2016-03-01

Graphene nanosheets have been demonstrated to extract large amounts of lipid molecules directly out of the cell membrane of bacteria and thus cause serious damage to the cell's integrity. This interesting phenomenon, however, is so far not well understood theoretically. Here through extensive molecular dynamics simulations and theoretical analyses, we show that this phenomenon can be categorized as a complete wetting of graphene by membrane lipids in water. A wetting-based theory was utilized to associate the free energy change during the microscopic extraction of a lipid with the spreading parameter for the macroscopic wetting. With a customized thermodynamic cycle for detailed energetics, we show that the dispersive adhesion between graphene and lipids plays a dominant role during this extraction as manifested by the curved graphene. Our simulation results suggest that biological lipids can completely wet the concave, flat or even convex (with a small curvature) surface of a graphene sheet.Graphene nanosheets have been demonstrated to extract large amounts of lipid molecules directly out of the cell membrane of bacteria and thus cause serious damage to the cell's integrity. This interesting phenomenon, however, is so far not well understood theoretically. Here through extensive molecular dynamics simulations and theoretical analyses, we show that this phenomenon can be categorized as a complete wetting of graphene by membrane lipids in water. A wetting-based theory was utilized to associate the free energy change during the microscopic extraction of a lipid with the spreading parameter for the macroscopic wetting. With a customized thermodynamic cycle for detailed energetics, we show that the dispersive adhesion between graphene and lipids plays a dominant role during this extraction as manifested by the curved graphene. Our simulation results suggest that biological lipids can completely wet the concave, flat or even convex (with a small curvature) surface of a graphene sheet. Electronic supplementary information (ESI) available: The movie showing the simulation trajectory for the extraction of lipids from the membrane. See DOI: 10.1039/C6NR00202A

A Combined Theoretical and Experimental Study for Silver Electroplating

PubMed Central

Liu, Anmin; Ren, Xuefeng; An, Maozhong; Zhang, Jinqiu; Yang, Peixia; Wang, Bo; Zhu, Yongming; Wang, Chong

2014-01-01

A novel method combined theoretical and experimental study for environmental friendly silver electroplating was introduced. Quantum chemical calculations and molecular dynamic (MD) simulations were employed for predicting the behaviour and function of the complexing agents. Electronic properties, orbital information, and single point energies of the 5,5-dimethylhydantoin (DMH), nicotinic acid (NA), as well as their silver(I)-complexes were provided by quantum chemical calculations based on density functional theory (DFT). Adsorption behaviors of the agents on copper and silver surfaces were investigated using MD simulations. Basing on the data of quantum chemical calculations and MD simulations, we believed that DMH and NA could be the promising complexing agents for silver electroplating. The experimental results, including of electrochemical measurement and silver electroplating, further confirmed the above prediction. This efficient and versatile method thus opens a new window to study or design complexing agents for generalized metal electroplating and will vigorously promote the level of this research region. PMID:24452389

Establishment and validation for the theoretical model of the vehicle airbag

NASA Astrophysics Data System (ADS)

Zhang, Junyuan; Jin, Yang; Xie, Lizhe; Chen, Chao

2015-05-01

The current design and optimization of the occupant restraint system (ORS) are based on numerous actual tests and mathematic simulations. These two methods are overly time-consuming and complex for the concept design phase of the ORS, though they're quite effective and accurate. Therefore, a fast and directive method of the design and optimization is needed in the concept design phase of the ORS. Since the airbag system is a crucial part of the ORS, in this paper, a theoretical model for the vehicle airbag is established in order to clarify the interaction between occupants and airbags, and further a fast design and optimization method of airbags in the concept design phase is made based on the proposed theoretical model. First, the theoretical expression of the simplified mechanical relationship between the airbag's design parameters and the occupant response is developed based on classical mechanics, then the momentum theorem and the ideal gas state equation are adopted to illustrate the relationship between airbag's design parameters and occupant response. By using MATLAB software, the iterative algorithm method and discrete variables are applied to the solution of the proposed theoretical model with a random input in a certain scope. And validations by MADYMO software prove the validity and accuracy of this theoretical model in two principal design parameters, the inflated gas mass and vent diameter, within a regular range. This research contributes to a deeper comprehension of the relation between occupants and airbags, further a fast design and optimization method for airbags' principal parameters in the concept design phase, and provides the range of the airbag's initial design parameters for the subsequent CAE simulations and actual tests.

The Framework for Simulation of Bioinspired Security Mechanisms against Network Infrastructure Attacks

PubMed Central

Kotenko, Igor

2014-01-01

The paper outlines a bioinspired approach named “network nervous system" and methods of simulation of infrastructure attacks and protection mechanisms based on this approach. The protection mechanisms based on this approach consist of distributed prosedures of information collection and processing, which coordinate the activities of the main devices of a computer network, identify attacks, and determine nessesary countermeasures. Attacks and protection mechanisms are specified as structural models using a set-theoretic approach. An environment for simulation of protection mechanisms based on the biological metaphor is considered; the experiments demonstrating the effectiveness of the protection mechanisms are described. PMID:25254229

Study of crash energy absorption characteristics of inversion tube on passenger vehicle

NASA Astrophysics Data System (ADS)

Liu, Jiandong; Liu, Tao; Yao, Shengjie; Zhao, Rutao

2017-09-01

This article studied the energy absorption characteristics of the inversion tube and acquired the inversion tube design key dimensions under theoretical conditions by performing formula derivation in the quasi-static and dynamic state based on the working principle of the inversion tube: free inversion. The article further adopted HyperMesh and LS-Dyna to perform simulation and compared the simulation result with the theoretical calculating value for comparison. The design was applied in the full-vehicle model to perform 50km/h front fullwidth crash simulation. The findings showed that the deformation mode of the inversion tube in the full-vehicle crash was consistent with the design mode, and the inversion tube absorbed 33.0% of total energy, thereby conforming to the vehicle safety design requirements.

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

PubMed

Piquemal, Jean-Philip; Jordan, Kenneth D

2017-10-28

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

Preface: Special Topic: From Quantum Mechanics to Force Fields

NASA Astrophysics Data System (ADS)

Piquemal, Jean-Philip; Jordan, Kenneth D.

2017-10-01

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

Application of classical simulations for the computation of vibrational properties of free molecules.

PubMed

Tikhonov, Denis S; Sharapa, Dmitry I; Schwabedissen, Jan; Rybkin, Vladimir V

2016-10-12

In this study, we investigate the ability of classical molecular dynamics (MD) and Monte-Carlo (MC) simulations for modeling the intramolecular vibrational motion. These simulations were used to compute thermally-averaged geometrical structures and infrared vibrational intensities for a benchmark set previously studied by gas electron diffraction (GED): CS 2 , benzene, chloromethylthiocyanate, pyrazinamide and 9,12-I 2 -1,2-closo-C 2 B 10 H 10 . The MD sampling of NVT ensembles was performed using chains of Nose-Hoover thermostats (NH) as well as the generalized Langevin equation thermostat (GLE). The performance of the theoretical models based on the classical MD and MC simulations was compared with the experimental data and also with the alternative computational techniques: a conventional approach based on the Taylor expansion of potential energy surface, path-integral MD and MD with quantum-thermal bath (QTB) based on the generalized Langevin equation (GLE). A straightforward application of the classical simulations resulted, as expected, in poor accuracy of the calculated observables due to the complete neglect of quantum effects. However, the introduction of a posteriori quantum corrections significantly improved the situation. The application of these corrections for MD simulations of the systems with large-amplitude motions was demonstrated for chloromethylthiocyanate. The comparison of the theoretical vibrational spectra has revealed that the GLE thermostat used in this work is not applicable for this purpose. On the other hand, the NH chains yielded reasonably good results.

Hybrid Augmented Reality for Participatory Learning: The Hidden Efficacy of Multi-User Game-Based Simulation

ERIC Educational Resources Information Center

Oh, Seungjae; So, Hyo-Jeong; Gaydos, Matthew

2018-01-01

The goal for this research is to articulate and test a new hybrid Augmented Reality (AR) environment for conceptual understanding. From the theoretical lens of embodied interaction, we have designed a multi-user participatory simulation called ARfract where visitors in a science museum can learn about complex scientific concepts on the refraction…

["Jump in at the deep end" : simulator-based learning in acute care].

PubMed

Breuer, G; Schweizer, K; Schüttler, J; Weiß, M; Vladut, A

2014-01-01

With high-fidelity simulators in a modern blended learning setting, students are able to acquire knowledge and practical skills in acute medicine in realistic scenarios. However, it has not yet been clarified if the sequence of linking between knowledge and simulator-based training of practical skills plays an important role for increasing knowledge, for the self-concept and learning emotions of trainees. In a pilot study the influence of the type of knowledge acquisition under two independent conditions was investigated in which the order of presenting the learning material (firstly theory and then simulation vs. simulation elements before the theory) was reversed. In addition the influence of individual attributes of personality on the construction of situated knowledge was correlated with these conditions in two groups. To investigate the outcome of simulator-based learning 20 students were randomly allocated to one of the two conditions and undertook two scenarios (anaphylactic shock and myocardial infarction), whereby the theoretical lessons were given either before or after the scenarios. Using standardized questionnaires and problem-centered semi-standardized interviews, the following variables of the participants were assessed: personality traits, current positive and negative feelings, professional self-concept, general self-efficacy and coping strategies for stress. Theoretical knowledge and practical skills were assessed using a knowledge test and standardized assessment questionnaires which also focused on performance and patient safety. All together the results showed a slight advantage for the condition of theory before simulation which was not determined by the acquisition of knowledge but by a better performance of trainees as assessed by the trainers. Regarding knowledge acquisition, no statistically significant differences could be shown. Significant differences (p < 0.05) were found for negative feelings (very intense negative emotional state) and for the professional self-concept (perception of own professional skills) in favor of the theory then simulation condition. More extrovert participants showed poorer results which could not be attributed to one of the conditions. However, the participants always assessed the allocated learning condition as the best premise for effective learning outcome. Reaction to stress has been described as "jumping in at the deep end" as well as the lasting effect on learning from errors. In the context of simulation-based teaching, the learning outcome not only depends on knowledge, practical skills and motivational variables but also on the presence of negative feelings, ability self-concepts and various personality traits. There was a trend which showed that simulation in the field of anesthesiology and emergency medicine should be set up with the theoretical basis first in order to avoid negative feelings.

Probative value of absolute and relative judgments in eyewitness identification.

PubMed

Clark, Steven E; Erickson, Michael A; Breneman, Jesse

2011-10-01

It is well-accepted that eyewitness identification decisions based on relative judgments are less accurate than identification decisions based on absolute judgments. However, the theoretical foundation for this view has not been established. In this study relative and absolute judgments were compared through simulations of the WITNESS model (Clark, Appl Cogn Psychol 17:629-654, 2003) to address the question: Do suspect identifications based on absolute judgments have higher probative value than suspect identifications based on relative judgments? Simulations of the WITNESS model showed a consistent advantage for absolute judgments over relative judgments for suspect-matched lineups. However, simulations of same-foils lineups showed a complex interaction based on the accuracy of memory and the similarity relationships among lineup members.

Gain-clamped semiconductor optical amplifiers based on compensating light: Theoretical model and performance analysis

NASA Astrophysics Data System (ADS)

Jia, Xin-Hong; Wu, Zheng-Mao; Xia, Guang-Qiong

2006-12-01

It is well known that the gain-clamped semiconductor optical amplifier (GC-SOA) based on lasing effect is subject to transmission rate restriction because of relaxation oscillation. The GC-SOA based on compensating effect between signal light and amplified spontaneous emission by combined SOA and fiber Bragg grating (FBG) can be used to overcome this problem. In this paper, the theoretical model on GC-SOA based on compensating light has been constructed. The numerical simulations demonstrate that good gain and noise figure characteristics can be realized by selecting reasonably the FBG insertion position, the peak reflectivity of FBG and the biasing current of GC-SOA.

Single-snapshot DOA estimation by using Compressed Sensing

NASA Astrophysics Data System (ADS)

Fortunati, Stefano; Grasso, Raffaele; Gini, Fulvio; Greco, Maria S.; LePage, Kevin

2014-12-01

This paper deals with the problem of estimating the directions of arrival (DOA) of multiple source signals from a single observation vector of an array data. In particular, four estimation algorithms based on the theory of compressed sensing (CS), i.e., the classical ℓ 1 minimization (or Least Absolute Shrinkage and Selection Operator, LASSO), the fast smooth ℓ 0 minimization, and the Sparse Iterative Covariance-Based Estimator, SPICE and the Iterative Adaptive Approach for Amplitude and Phase Estimation, IAA-APES algorithms, are analyzed, and their statistical properties are investigated and compared with the classical Fourier beamformer (FB) in different simulated scenarios. We show that unlike the classical FB, a CS-based beamformer (CSB) has some desirable properties typical of the adaptive algorithms (e.g., Capon and MUSIC) even in the single snapshot case. Particular attention is devoted to the super-resolution property. Theoretical arguments and simulation analysis provide evidence that a CS-based beamformer can achieve resolution beyond the classical Rayleigh limit. Finally, the theoretical findings are validated by processing a real sonar dataset.

Caprylate Salts Based on Amines as Volatile Corrosion Inhibitors for Metallic Zinc: Theoretical and Experimental Studies.

PubMed

Valente, Marco A G; Teixeira, Deiver A; Azevedo, David L; Feliciano, Gustavo T; Benedetti, Assis V; Fugivara, Cecílio S

2017-01-01

The interaction of volatile corrosion inhibitors (VCI), caprylate salt derivatives from amines, with zinc metallic surfaces is assessed by density functional theory (DFT) computer simulations, electrochemical impedance (EIS) measurements and humid chamber tests. The results obtained by the different methods were compared, and linear correlations were obtained between theoretical and experimental data. The correlations between experimental and theoretical results showed that the molecular size is the determining factor in the inhibition efficiency. The models used and experimental results indicated that dicyclohexylamine caprylate is the most efficient inhibitor.

Research on modeling and motion simulation of a spherical space robot with telescopic manipulator based on virtual prototype technology

NASA Astrophysics Data System (ADS)

Shi, Chengkun; Sun, Hanxu; Jia, Qingxuan; Zhao, Kailiang

2009-05-01

For realizing omni-directional movement and operating task of spherical space robot system, this paper describes an innovated prototype and analyzes dynamic characteristics of a spherical rolling robot with telescopic manipulator. Based on the Newton-Euler equations, the kinematics and dynamic equations of the spherical robot's motion are instructed detailedly. Then the motion simulations of the robot in different environments are developed with ADAMS. The simulation results validate the mathematics model of the system. And the dynamic model establishes theoretical basis for the latter job.

Comparative analysis of numerical simulation techniques for incoherent imaging of extended objects through atmospheric turbulence

NASA Astrophysics Data System (ADS)

Lachinova, Svetlana L.; Vorontsov, Mikhail A.; Filimonov, Grigory A.; LeMaster, Daniel A.; Trippel, Matthew E.

2017-07-01

Computational efficiency and accuracy of wave-optics-based Monte-Carlo and brightness function numerical simulation techniques for incoherent imaging of extended objects through atmospheric turbulence are evaluated. Simulation results are compared with theoretical estimates based on known analytical solutions for the modulation transfer function of an imaging system and the long-exposure image of a Gaussian-shaped incoherent light source. It is shown that the accuracy of both techniques is comparable over the wide range of path lengths and atmospheric turbulence conditions, whereas the brightness function technique is advantageous in terms of the computational speed.

Computational Modeling of Tissue Self-Assembly

NASA Astrophysics Data System (ADS)

Neagu, Adrian; Kosztin, Ioan; Jakab, Karoly; Barz, Bogdan; Neagu, Monica; Jamison, Richard; Forgacs, Gabor

As a theoretical framework for understanding the self-assembly of living cells into tissues, Steinberg proposed the differential adhesion hypothesis (DAH) according to which a specific cell type possesses a specific adhesion apparatus that combined with cell motility leads to cell assemblies of various cell types in the lowest adhesive energy state. Experimental and theoretical efforts of four decades turned the DAH into a fundamental principle of developmental biology that has been validated both in vitro and in vivo. Based on computational models of cell sorting, we have developed a DAH-based lattice model for tissues in interaction with their environment and simulated biological self-assembly using the Monte Carlo method. The present brief review highlights results on specific morphogenetic processes with relevance to tissue engineering applications. Our own work is presented on the background of several decades of theoretical efforts aimed to model morphogenesis in living tissues. Simulations of systems involving about 105 cells have been performed on high-end personal computers with CPU times of the order of days. Studied processes include cell sorting, cell sheet formation, and the development of endothelialized tubes from rings made of spheroids of two randomly intermixed cell types, when the medium in the interior of the tube was different from the external one. We conclude by noting that computer simulations based on mathematical models of living tissues yield useful guidelines for laboratory work and can catalyze the emergence of innovative technologies in tissue engineering.

Optimal Tuner Selection for Kalman Filter-Based Aircraft Engine Performance Estimation

NASA Technical Reports Server (NTRS)

Simon, Donald L.; Garg, Sanjay

2010-01-01

A linear point design methodology for minimizing the error in on-line Kalman filter-based aircraft engine performance estimation applications is presented. This technique specifically addresses the underdetermined estimation problem, where there are more unknown parameters than available sensor measurements. A systematic approach is applied to produce a model tuning parameter vector of appropriate dimension to enable estimation by a Kalman filter, while minimizing the estimation error in the parameters of interest. Tuning parameter selection is performed using a multi-variable iterative search routine which seeks to minimize the theoretical mean-squared estimation error. This paper derives theoretical Kalman filter estimation error bias and variance values at steady-state operating conditions, and presents the tuner selection routine applied to minimize these values. Results from the application of the technique to an aircraft engine simulation are presented and compared to the conventional approach of tuner selection. Experimental simulation results are found to be in agreement with theoretical predictions. The new methodology is shown to yield a significant improvement in on-line engine performance estimation accuracy

Zero Forcing Conditions for Nonlinear channel Equalisation using a pre-coding scheme

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

Arfa, Hichem; Belghith, Safya; El Asmi, Sadok

2009-03-05

This paper shows how we can present a zero forcing conditions for a nonlinear channel equalisation. These zero forcing conditions based on the rank of nonlinear system are issued from an algebraic approach based on the module theoretical approach, in which the rank of nonlinear channel is clearly defined. In order to improve the performance of equalisation and reduce the complexity of used nonlinear systems, we will apply a pre-coding scheme. Theoretical results are given and computer simulation is used to corroborate the theory.

Optoelectronic Terminal-Attractor-Based Associative Memory

NASA Technical Reports Server (NTRS)

Liu, Hua-Kuang; Barhen, Jacob; Farhat, Nabil H.

1994-01-01

Report presents theoretical and experimental study of optically and electronically addressable optical implementation of artificial neural network that performs associative recall. Shows by computer simulation that terminal-attractor-based associative memory can have perfect convergence in associative retrieval and increased storage capacity. Spurious states reduced by exploiting terminal attractors.

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

NASA Astrophysics Data System (ADS)

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

2011-12-01

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

Simulations of molecular self-assembled monolayers on surfaces: packing structures, formation processes and functions tuned by intermolecular and interfacial interactions.

PubMed

Wen, Jin; Li, Wei; Chen, Shuang; Ma, Jing

2016-08-17

Surfaces modified with a functional molecular monolayer are essential for the fabrication of nano-scale electronics or machines with novel physical, chemical, and/or biological properties. Theoretical simulation based on advanced quantum chemical and classical models is at present a necessary tool in the development, design, and understanding of the interfacial nanostructure. The nanoscale surface morphology, growth processes, and functions are controlled by not only the electronic structures (molecular energy levels, dipole moments, polarizabilities, and optical properties) of building units but also the subtle balance between intermolecular and interfacial interactions. The switchable surfaces are also constructed by introducing stimuli-responsive units like azobenzene derivatives. To bridge the gap between experiments and theoretical models, opportunities and challenges for future development of modelling of ferroelectricity, entropy, and chemical reactions of surface-supported monolayers are also addressed. Theoretical simulations will allow us to obtain important and detailed information about the structure and dynamics of monolayer modified interfaces, which will guide the rational design and optimization of dynamic interfaces to meet challenges of controlling optical, electrical, and biological functions.

Efficient field-theoretic simulation of polymer solutions

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

Villet, Michael C.; Fredrickson, Glenn H., E-mail: ghf@mrl.ucsb.edu; Department of Materials, University of California, Santa Barbara, California 93106

2014-12-14

We present several developments that facilitate the efficient field-theoretic simulation of polymers by complex Langevin sampling. A regularization scheme using finite Gaussian excluded volume interactions is used to derive a polymer solution model that appears free of ultraviolet divergences and hence is well-suited for lattice-discretized field theoretic simulation. We show that such models can exhibit ultraviolet sensitivity, a numerical pathology that dramatically increases sampling error in the continuum lattice limit, and further show that this pathology can be eliminated by appropriate model reformulation by variable transformation. We present an exponential time differencing algorithm for integrating complex Langevin equations for fieldmore » theoretic simulation, and show that the algorithm exhibits excellent accuracy and stability properties for our regularized polymer model. These developments collectively enable substantially more efficient field-theoretic simulation of polymers, and illustrate the importance of simultaneously addressing analytical and numerical pathologies when implementing such computations.« less

PV Systems Reliability Final Technical Report: Ground Fault Detection

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

Lavrova, Olga; Flicker, Jack David; Johnson, Jay

We have examined ground faults in PhotoVoltaic (PV) arrays and the efficacy of fuse, current detection (RCD), current sense monitoring/relays (CSM), isolation/insulation (Riso) monitoring, and Ground Fault Detection and Isolation (GFID) using simulations based on a Simulation Program with Integrated Circuit Emphasis SPICE ground fault circuit model, experimental ground faults installed on real arrays, and theoretical equations.

Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid

NASA Astrophysics Data System (ADS)

Gunawardana, K. G. S. H.; Song, Xueyu

2018-05-01

The first order curvature correction to the crystal-liquid interfacial free energy is calculated using a theoretical model based on the interfacial excess thermodynamic properties. The correction parameter (δ), which is analogous to the Tolman length at a liquid-vapor interface, is found to be 0.48 ± 0.05 for a Lennard-Jones (LJ) fluid. We show that this curvature correction is crucial in predicting the nucleation barrier when the size of the crystal nucleus is small. The thermodynamic driving force (Δμ) corresponding to available simulated nucleation conditions is also calculated by combining the simulated data with a classical density functional theory. In this paper, we show that the classical nucleation theory is capable of predicting the nucleation barrier with excellent agreement to the simulated results when the curvature correction to the interfacial free energy is accounted for.

Dynamics of social contagions with local trend imitation.

PubMed

Zhu, Xuzhen; Wang, Wei; Cai, Shimin; Stanley, H Eugene

2018-05-09

Research on social contagion dynamics has not yet included a theoretical analysis of the ubiquitous local trend imitation (LTI) characteristic. We propose a social contagion model with a tent-like adoption probability to investigate the effect of this LTI characteristic on behavior spreading. We also propose a generalized edge-based compartmental theory to describe the proposed model. Through extensive numerical simulations and theoretical analyses, we find a crossover in the phase transition: when the LTI capacity is strong, the growth of the final adoption size exhibits a second-order phase transition. When the LTI capacity is weak, we see a first-order phase transition. For a given behavioral information transmission probability, there is an optimal LTI capacity that maximizes the final adoption size. Finally we find that the above phenomena are not qualitatively affected by the heterogeneous degree distribution. Our suggested theoretical predictions agree with the simulation results.

Theoretical Studies of Liquid He-4 Near the Superfluid Transition

NASA Technical Reports Server (NTRS)

Manousakis, Efstratios

2002-01-01

We performed theoretical studies of liquid helium by applying state of the art simulation and finite-size scaling techniques. We calculated universal scaling functions for the specific heat and superfluid density for various confining geometries relevant for experiments such as the confined helium experiment and other ground based studies. We also studied microscopically how the substrate imposes a boundary condition on the superfluid order parameter as the superfluid film grows layer by layer. Using path-integral Monte Carlo, a quantum Monte Carlo simulation method, we investigated the rich phase diagram of helium monolayer, bilayer and multilayer on a substrate such as graphite. We find excellent agreement with the experimental results using no free parameters. Finally, we carried out preliminary calculations of transport coefficients such as the thermal conductivity for bulk or confined helium systems and of their scaling properties. All our studies provide theoretical support for various experimental studies in microgravity.

Topological Defects in Liquid Crystals: Studying the Correlation between Defects and Curvature

NASA Astrophysics Data System (ADS)

Melton, Charles

2015-03-01

Topological defects have recently been the subject of many fascinating studies in soft condensed matter physics. In particular, linking the evolution of topological defects to curvature changes has been a focus, leading possible applications in the areas such as cosmetics, pharmaceuticals, and electronics. In this study, defects in nematic liquid crystal droplets are investigated via laboratory and theoretical techniques. Nematic liquid crystal defects are reproduced via Monte Carlo simulations using a modified 2D XY-Model Hamiltonian. The simulation is performed on a curved surface to replicate a nematic droplet and examine possible defect configurations. To complement this theoretical work, we have trapped nematic droplets inside a dual-beam optical trap. This system allows controllable non-contact droplet deformation on a microscope based platform. Future work will focus on using the trap to stretch nematic droplets, correlating the changing topological defects with theoretical predictions.

Chemical recombination in an expansion tube

NASA Technical Reports Server (NTRS)

Bakos, Robert J.; Morgan, Richard G.

1994-01-01

The note describes the theoretical basis of chemical recombination in an expansion tube which simulates energy, Reynolds number, and stream chemistry at near-orbital velocities. Expansion tubes can satisfy ground-based hypersonic propulsion and aerothermal testing requirements.

Cultural Norms of Clinical Simulation in Undergraduate Nursing Education

PubMed Central

2015-01-01

Simulated practice of clinical skills has occurred in skills laboratories for generations, and there is strong evidence to support high-fidelity clinical simulation as an effective tool for learning performance-based skills. What are less known are the processes within clinical simulation environments that facilitate the learning of socially bound and integrated components of nursing practice. Our purpose in this study was to ethnographically describe the situated learning within a simulation laboratory for baccalaureate nursing students within the western United States. We gathered and analyzed data from observations of simulation sessions as well as interviews with students and faculty to produce a rich contextualization of the relationships, beliefs, practices, environmental factors, and theoretical underpinnings encoded in cultural norms of the students’ situated practice within simulation. Our findings add to the evidence linking learning in simulation to the development of broad practice-based skills and clinical reasoning for undergraduate nursing students. PMID:28462300

The Role of Web-Based Simulations in Technology Education

ERIC Educational Resources Information Center

Page, Tom

2009-01-01

This paper discusses the theoretical underpinning and main aspects of the development and application of the web-orientation agent (WOA) and presents preliminary results concerning its use in university studies. The web-orientation agent (WOA) is a software based tool which produces an interactive learning environment offering support and guidance…

Polymer density functional theory approach based on scaling second-order direct correlation function.

PubMed

Zhou, Shiqi

2006-06-01

A second-order direct correlation function (DCF) from solving the polymer-RISM integral equation is scaled up or down by an equation of state for bulk polymer, the resultant scaling second-order DCF is in better agreement with corresponding simulation results than the un-scaling second-order DCF. When the scaling second-order DCF is imported into a recently proposed LTDFA-based polymer DFT approach, an originally associated adjustable but mathematically meaningless parameter now becomes mathematically meaningful, i.e., the numerical value lies now between 0 and 1. When the adjustable parameter-free version of the LTDFA is used instead of the LTDFA, i.e., the adjustable parameter is fixed at 0.5, the resultant parameter-free version of the scaling LTDFA-based polymer DFT is also in good agreement with the corresponding simulation data for density profiles. The parameter-free version of the scaling LTDFA-based polymer DFT is employed to investigate the density profiles of a freely jointed tangent hard sphere chain near a variable sized central hard sphere, again the predictions reproduce accurately the simulational results. Importance of the present adjustable parameter-free version lies in its combination with a recently proposed universal theoretical way, in the resultant formalism, the contact theorem is still met by the adjustable parameter associated with the theoretical way.

Three-dimensional touch interface for medical education.

PubMed

Panchaphongsaphak, Bundit; Burgkart, Rainer; Riener, Robert

2007-05-01

We present the technical principle and evaluation of a multimodal virtual reality (VR) system for medical education, called a touch simulator. This touch simulator comes with an innovative three-dimensional (3-D) touch sensitive input device. The device comprises a six-axis force-torque sensor connected to a tangible object representing the shape of an anatomical structure. Information related to the point of contact is recorded by the sensor, processed, and audiovisually displayed. The touch simulator provides a high level of user-friendliness and fidelity compared to other purely graphically oriented simulation environments. In this paper, the touch simulator has been realized as an interactive neuroanatomical training simulator. The user can visualize and manipulate graphical information of the brain surface or different cross-sectional slices by a finger-touch on a brain-like shaped tangible object. We evaluated the system by theoretical derivations, experiments, and subjective questionnaires. In the theoretical analysis, we could show that the contact point estimation error mainly depends on the accuracy and the noise of the sensor, the amount and direction of the applied force, and the geometry of the tangible object. The theoretical results could be validated by experiments: applying a normal force of 10 N on a 120 mm x 120 mm x 120 mm cube causes a maximum error of 2.5 +/- 0.7 mm. This error becomes smaller when increasing the contact force. Based on the survey results, the touch simulator may be a useful tool for assisting medical schools in the visualization of brain image data and the study of neuroanatomy.

Theoretical foundations of learning through simulation.

PubMed

Zigmont, Jason J; Kappus, Liana J; Sudikoff, Stephanie N

2011-04-01

Health care simulation is a powerful educational tool to help facilitate learning for clinicians and change their practice to improve patient outcomes and safety. To promote effective life-long learning through simulation, the educator needs to consider individuals, their experiences, and their environments. Effective education of adults through simulation requires a sound understanding of both adult learning theory and experiential learning. This review article provides a framework for developing and facilitating simulation courses, founded upon empiric and theoretic research in adult and experiential learning. Specifically, this article provides a theoretic foundation for using simulation to change practice to improve patient outcomes and safety. Copyright © 2011 Elsevier Inc. All rights reserved.

Theoretical Design Study of a 2-18 GHz Bandwidth Helix TWT (Traveling Wave Tube) Amplifier

DTIC Science & Technology

1987-02-01

Inckode Security Clanification) THEORETICAL DESIGN STUDY OF A 2-18 GHz BANDWIDTH HELIX TWT AMPLIFIER 12. PERSONAL AUTNOR(S) Michael A. Frisoni 13a. TYPE...in a traveling-wave tube ( TWT ) output circuit in A’ order to realize a 2-18 GHz frequency bandwidth. The nondispersive helix circuit provides the...Input Parameters . . . . . . . . . . . 30 V. ULTRA- BROADBAND THEORY BASED ON TWT COMPUTER SIMULATION • . 33 A. Definitions

Experimental and Theoretical Study of 4H-SiC JFET Threshold Voltage Body Bias Effect from 25 C to 500 C

NASA Technical Reports Server (NTRS)

Neudeck, Philip G.; Spry, David J.; Chen, Liangyu

2015-01-01

This work reports a theoretical and experimental study of 4H-SiC JFET threshold voltage as a function of substrate body bias, device position on the wafer, and temperature from 25 C (298K) to 500 C (773K). Based on these results, an alternative approach to SPICE circuit simulation of body effect for SiC JFETs is proposed.

Caprylate Salts Based on Amines as Volatile Corrosion Inhibitors for Metallic Zinc: Theoretical and Experimental Studies

PubMed Central

Valente, Marco A. G.; Teixeira, Deiver A.; Azevedo, David L.; Feliciano, Gustavo T.; Benedetti, Assis V.; Fugivara, Cecílio S.

2017-01-01

The interaction of volatile corrosion inhibitors (VCI), caprylate salt derivatives from amines, with zinc metallic surfaces is assessed by density functional theory (DFT) computer simulations, electrochemical impedance (EIS) measurements and humid chamber tests. The results obtained by the different methods were compared, and linear correlations were obtained between theoretical and experimental data. The correlations between experimental and theoretical results showed that the molecular size is the determining factor in the inhibition efficiency. The models used and experimental results indicated that dicyclohexylamine caprylate is the most efficient inhibitor. PMID:28620602

Thermal Stabilization of Dihydrofolate Reductase Using Monte Carlo Unfolding Simulations and Its Functional Consequences

PubMed Central

Whitney, Anna; Shakhnovich, Eugene I.

2015-01-01

Design of proteins with desired thermal properties is important for scientific and biotechnological applications. Here we developed a theoretical approach to predict the effect of mutations on protein stability from non-equilibrium unfolding simulations. We establish a relative measure based on apparent simulated melting temperatures that is independent of simulation length and, under certain assumptions, proportional to equilibrium stability, and we justify this theoretical development with extensive simulations and experimental data. Using our new method based on all-atom Monte-Carlo unfolding simulations, we carried out a saturating mutagenesis of Dihydrofolate Reductase (DHFR), a key target of antibiotics and chemotherapeutic drugs. The method predicted more than 500 stabilizing mutations, several of which were selected for detailed computational and experimental analysis. We find a highly significant correlation of r = 0.65–0.68 between predicted and experimentally determined melting temperatures and unfolding denaturant concentrations for WT DHFR and 42 mutants. The correlation between energy of the native state and experimental denaturation temperature was much weaker, indicating the important role of entropy in protein stability. The most stabilizing point mutation was D27F, which is located in the active site of the protein, rendering it inactive. However for the rest of mutations outside of the active site we observed a weak yet statistically significant positive correlation between thermal stability and catalytic activity indicating the lack of a stability-activity tradeoff for DHFR. By combining stabilizing mutations predicted by our method, we created a highly stable catalytically active E. coli DHFR mutant with measured denaturation temperature 7.2°C higher than WT. Prediction results for DHFR and several other proteins indicate that computational approaches based on unfolding simulations are useful as a general technique to discover stabilizing mutations. PMID:25905910

Computer Series, 13.

ERIC Educational Resources Information Center

Moore, John W., Ed.

1981-01-01

Provides short descriptions of chemists' applications of computers in instruction: an interactive instructional program for Instrumental-Qualitative Organic Analysis; question-and-answer exercises in organic chemistry; computerized organic nomenclature drills; integration of theoretical and descriptive materials; acid-base titration simulation;…

Study of discrete-particle effects in a one-dimensional plasma simulation with the Krook type collision model

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

Lai, Po-Yen; Chen, Liu; Institute for Fusion Theory and Simulation, Zhejiang University, 310027 Hangzhou

2015-09-15

The thermal relaxation time of a one-dimensional plasma has been demonstrated to scale with N{sub D}{sup 2} due to discrete particle effects by collisionless particle-in-cell (PIC) simulations, where N{sub D} is the particle number in a Debye length. The N{sub D}{sup 2} scaling is consistent with the theoretical analysis based on the Balescu-Lenard-Landau kinetic equation. However, it was found that the thermal relaxation time is anomalously shortened to scale with N{sub D} while externally introducing the Krook type collision model in the one-dimensional electrostatic PIC simulation. In order to understand the discrete particle effects enhanced by the Krook type collisionmore » model, the superposition principle of dressed test particles was applied to derive the modified Balescu-Lenard-Landau kinetic equation. The theoretical results are shown to be in good agreement with the simulation results when the collisional effects dominate the plasma system.« less

Distributed computing for membrane-based modeling of action potential propagation.

PubMed

Porras, D; Rogers, J M; Smith, W M; Pollard, A E

2000-08-01

Action potential propagation simulations with physiologic membrane currents and macroscopic tissue dimensions are computationally expensive. We, therefore, analyzed distributed computing schemes to reduce execution time in workstation clusters by parallelizing solutions with message passing. Four schemes were considered in two-dimensional monodomain simulations with the Beeler-Reuter membrane equations. Parallel speedups measured with each scheme were compared to theoretical speedups, recognizing the relationship between speedup and code portions that executed serially. A data decomposition scheme based on total ionic current provided the best performance. Analysis of communication latencies in that scheme led to a load-balancing algorithm in which measured speedups at 89 +/- 2% and 75 +/- 8% of theoretical speedups were achieved in homogeneous and heterogeneous clusters of workstations. Speedups in this scheme with the Luo-Rudy dynamic membrane equations exceeded 3.0 with eight distributed workstations. Cluster speedups were comparable to those measured during parallel execution on a shared memory machine.

Coherent beam combination of fiber lasers with a strongly confined waveguide: numerical model.

PubMed

Tao, Rumao; Si, Lei; Ma, Yanxing; Zhou, Pu; Liu, Zejin

2012-08-20

Self-imaging properties of fiber lasers in a strongly confined waveguide (SCW) and their application in coherent beam combination (CBC) are studied theoretically. Analytical formulas are derived for the positions, amplitudes, and phases of the N images at the end of an SCW, which is important for quantitative analysis of waveguide CBC. The formulas are verified with experimental results and numerical simulation of a finite difference beam propagation method (BPM). The error of our analytical formulas is less than 6%, which can be reduced to less than 1.5% with Goos-Hahnchen penetration depth considered. Based on the theoretical model and BPM, we studied the combination of two laser beams based on an SCW. The effects of the waveguide refractive index and Gaussian beam waist are studied. We also simulated the CBC of nine and 16 fiber lasers, and a single beam without side lobes was achieved.

Feature extraction of micro-motion frequency and the maximum wobble angle in a small range of missile warhead based on micro-Doppler effect

NASA Astrophysics Data System (ADS)

Li, M.; Jiang, Y. S.

2014-11-01

Micro-Doppler effect is induced by the micro-motion dynamics of the radar target itself or any structure on the target. In this paper, a simplified cone-shaped model for ballistic missile warhead with micro-nutation is established, followed by the theoretical formula of micro-nutation is derived. It is confirmed that the theoretical results are identical to simulation results by using short-time Fourier transform. Then we propose a new method for nutation period extraction via signature maximum energy fitting based on empirical mode decomposition and short-time Fourier transform. The maximum wobble angle is also extracted by distance approximate approach in a small range of wobble angle, which is combined with the maximum likelihood estimation. By the simulation studies, it is shown that these two feature extraction methods are both valid even with low signal-to-noise ratio.

A molecular dynamics study of slow base flipping in DNA using conformational flooding.

PubMed

Bouvier, Benjamin; Grubmüller, Helmut

2007-08-01

Individual DNA bases are known to be able to flip out of the helical stack, providing enzymes with access to the genetic information otherwise hidden inside the helix. Consequently, base flipping is a necessary first step to many more complex biological processes such as DNA transcription or replication. Much remains unknown about this elementary step, despite a wealth of experimental and theoretical studies. From the theoretical point of view, the involved timescale of milliseconds or longer requires the use of enhanced sampling techniques. In contrast to previous theoretical studies employing umbrella sampling along a predefined flipping coordinate, this study attempts to induce flipping without prior knowledge of the pathway, using information from a molecular dynamics simulation of a B-DNA fragment and the conformational flooding method. The relevance to base flipping of the principal components of the simulation is assayed, and a combination of modes optimally related to the flipping of the base through either helical groove is derived for each of the two bases of the central guanine-cytosine basepair. By applying an artificial flooding potential along these collective coordinates, the flipping mechanism is accelerated to within the scope of molecular dynamics simulations. The associated free energy surface is found to feature local minima corresponding to partially flipped states, particularly relevant to flipping in isolated DNA; further transitions from these minima to the fully flipped conformation are accelerated by additional flooding potentials. The associated free energy profiles feature similar barrier heights for both bases and pathways; the flipped state beyond is a broad and rugged attraction basin, only a few kcal/mol higher in energy than the closed conformation. This result diverges from previous works but echoes some aspects of recent experimental findings, justifying the need for novel approaches to this difficult problem: this contribution represents a first step in this direction. Important structural factors involved in flipping, both local (sugar-phosphate backbone dihedral angles) and global (helical axis bend), are also identified.

Optimal visual simulation of the self-tracking combustion of the infrared decoy based on the particle system

NASA Astrophysics Data System (ADS)

Hu, Qi; Duan, Jin; Wang, LiNing; Zhai, Di

2016-09-01

The high-efficiency simulation test of military weapons has a very important effect on the high cost of the actual combat test and the very demanding operational efficiency. Especially among the simulative emulation methods of the explosive smoke, the simulation method based on the particle system has generated much attention. In order to further improve the traditional simulative emulation degree of the movement process of the infrared decoy during the real combustion cycle, this paper, adopting the virtual simulation platform of OpenGL and Vega Prime and according to their own radiation characteristics and the aerodynamic characteristics of the infrared decoy, has simulated the dynamic fuzzy characteristics of the infrared decoy during the real combustion cycle by using particle system based on the double depth peeling algorithm and has solved key issues such as the interface, coordinate conversion and the retention and recovery of the Vega Prime's status. The simulation experiment has basically reached the expected improvement purpose, effectively improved the simulation fidelity and provided theoretical support for improving the performance of the infrared decoy.

A computational model of oxygen delivery by hemoglobin-based oxygen carriers in three-dimensional microvascular networks.

PubMed

Tsoukias, Nikolaos M; Goldman, Daniel; Vadapalli, Arjun; Pittman, Roland N; Popel, Aleksander S

2007-10-21

A detailed computational model is developed to simulate oxygen transport from a three-dimensional (3D) microvascular network to the surrounding tissue in the presence of hemoglobin-based oxygen carriers. The model accounts for nonlinear O(2) consumption, myoglobin-facilitated diffusion and nonlinear oxyhemoglobin dissociation in the RBCs and plasma. It also includes a detailed description of intravascular resistance to O(2) transport and is capable of incorporating realistic 3D microvascular network geometries. Simulations in this study were performed using a computer-generated microvascular architecture that mimics morphometric parameters for the hamster cheek pouch retractor muscle. Theoretical results are presented next to corresponding experimental data. Phosphorescence quenching microscopy provided PO(2) measurements at the arteriolar and venular ends of capillaries in the hamster retractor muscle before and after isovolemic hemodilution with three different hemodilutents: a non-oxygen-carrying plasma expander and two hemoglobin solutions with different oxygen affinities. Sample results in a microvascular network show an enhancement of diffusive shunting between arterioles, venules and capillaries and a decrease in hemoglobin's effectiveness for tissue oxygenation when its affinity for O(2) is decreased. Model simulations suggest that microvascular network anatomy can affect the optimal hemoglobin affinity for reducing tissue hypoxia. O(2) transport simulations in realistic representations of microvascular networks should provide a theoretical framework for choosing optimal parameter values in the development of hemoglobin-based blood substitutes.

Flow Channel Influence of a Collision-Based Piezoelectric Jetting Dispenser on Jet Performance

PubMed Central

Deng, Guiling; Li, Junhui; Duan, Ji’an

2018-01-01

To improve the jet performance of a bi-piezoelectric jet dispenser, mathematical and simulation models were established according to the operating principle. In order to improve the accuracy and reliability of the simulation calculation, a viscosity model of the fluid was fitted to a fifth-order function with shear rate based on rheological test data, and the needle displacement model was fitted to a nine-order function with time based on real-time displacement test data. The results show that jet performance is related to the diameter of the nozzle outlet and the cone angle of the nozzle, and the impacts of the flow channel structure were confirmed. The approach of numerical simulation is confirmed by the testing results of droplet volume. It will provide a reliable simulation platform for mechanical collision-based jet dispensing and a theoretical basis for micro jet valve design and improvement. PMID:29677140

Evidence-based ergonomics. A comparison of Japanese and American office layouts.

PubMed

Noro, Kageyu; Fujimaki, Goroh; Kishi, Shinsuke

2003-01-01

There is a variety of alternatives in office layouts. Yet the theoretical basis and criteria for predicting how well these layouts accommodate employees are poorly understood. The objective of this study was to evaluate criteria for selecting office layouts. Intensive computer workers worked in simulated office layouts in a controlled experimental laboratory. Eye movement measures indicate that knowledge work requires both concentration and interaction. Findings pointed to one layout as providing optimum balance between these 2 requirements. Recommendations for establishing a theoretical basis and design criteria for selecting office layouts based on work style are suggested.

Experimental and theoretical research of the interaction between high-strength supercavitation impactors and monolithic barriers in water

NASA Astrophysics Data System (ADS)

Ishchenko, A. N.; Afanas'eva, S. A.; Burkin, V. V.; Diachkovskii, A. S.; Zykova, A. I.; Khabibullin, M. V.; Chupashev, A. V.; Yugov, N. T.

2017-09-01

The article describes experimental and theoretical research of the interaction between supercavitating impactors and underwater aluminum alloy and steel barriers. Strong alloys are used for making impactors. An experimental research technique based on a high-velocity hydro-ballistic complex was developed. Mathematical simulation of the collision the impactor and barrier is based on the continuum mechanics inclusive of the deformation and destruction of interacting bodies. Calculated and experimental data on the ultimate penetration thickness of barriers made of aluminum alloy D16T and steel for the developed supercavitating impactor are obtained.

A model-based analysis of a display for helicopter landing approach. [control theoretical model of human pilot

NASA Technical Reports Server (NTRS)

Hess, R. A.; Wheat, L. W.

1975-01-01

A control theoretic model of the human pilot was used to analyze a baseline electronic cockpit display in a helicopter landing approach task. The head down display was created on a stroke written cathode ray tube and the vehicle was a UH-1H helicopter. The landing approach task consisted of maintaining prescribed groundspeed and glideslope in the presence of random vertical and horizontal turbulence. The pilot model was also used to generate and evaluate display quickening laws designed to improve pilot vehicle performance. A simple fixed base simulation provided comparative tracking data.

Simulation of the MELiSSA closed loop system as a tool to define its integration strategy

NASA Astrophysics Data System (ADS)

Poughon, Laurent; Farges, Berangere; Dussap, Claude-Gilles; Godia, Francesc; Lasseur, Christophe

Inspired from a terrestrial ecosystem, MELiSSA (Micro Ecological Life Support System Alternative) is a project of closed life support system future long-term manned missions (Moon and Mars bases). Started on ESA in 1989, this 5 compartments concept has evolved following a mechanistic engineering approach for acquiring both theoretical and technical knowledge. In its current state of development the project can now start to demonstrate the MELiSSA loop concept at a pilot scale. Thus an integration strategy for a MELiSSA Pilot Plant (MPP) was defined, describing the different phases for tests and connections between compartments. The integration steps should be started in 2008 and be completed with a complete operational loop in 2015, which final objective is to achieve a closed liquid and gas loop with 100 Although the integration logic could start with the most advanced processes in terms of knowledge and hardware development, this logic needs to be completed by high politic of simulation. Thanks to this simulation exercise, the effective demonstrations of each independent process and its progressive coupling with others will be performed in operational conditions as close as possible to the final configuration. The theoretical approach described in this paper is based on mass balance models of each of the MELiSSA biological compartments which are used to simulate each integration step and the complete MPP loop itself. These simulations will help to identify criticalities of each integration steps and to check the consistencies between objectives, flows, recycling efficiencies and sizing of the pilot reactors. A MPP scenario compatible with the current knowledge of the operation of the pilot reactors was investigated and the theoretical performances of the system compared to the objectives of the MPP. From this scenario the most important milestone steps in the integration are highlighted and their behaviour can be simulated.

Bio-inspired group modeling and analysis for intruder detection in mobile sensor/robotic networks.

PubMed

Fu, Bo; Xiao, Yang; Liang, Xiannuan; Philip Chen, C L

2015-01-01

Although previous bio-inspired models have concentrated on invertebrates (such as ants), mammals such as primates with higher cognitive function are valuable for modeling the increasingly complex problems in engineering. Understanding primates' social and communication systems, and applying what is learned from them to engineering domains is likely to inspire solutions to a number of problems. This paper presents a novel bio-inspired approach to determine group size by researching and simulating primate society. Group size does matter for both primate society and digital entities. It is difficult to determine how to group mobile sensors/robots that patrol in a large area when many factors are considered such as patrol efficiency, wireless interference, coverage, inter/intragroup communications, etc. This paper presents a simulation-based theoretical study on patrolling strategies for robot groups with the comparison of large and small groups through simulations and theoretical results.

Study of helicopterroll control effectiveness criteria

NASA Technical Reports Server (NTRS)

Heffley, Robert K.; Bourne, Simon M.; Curtiss, Howard C., Jr.; Hindson, William S.; Hess, Ronald A.

1986-01-01

A study of helicopter roll control effectiveness based on closed-loop task performance measurement and modeling is presented. Roll control critieria are based on task margin, the excess of vehicle task performance capability over the pilot's task performance demand. Appropriate helicopter roll axis dynamic models are defined for use with analytic models for task performance. Both near-earth and up-and-away large-amplitude maneuvering phases are considered. The results of in-flight and moving-base simulation measurements are presented to support the roll control effectiveness criteria offered. This Volume contains the theoretical analysis, simulation results and criteria development.

Target-based coherent beam combining of an optical phased array fed by a broadband laser source

NASA Astrophysics Data System (ADS)

Hyde, Milo W., IV; McCrae, Jack E.; Tyler, Glenn A.

2017-11-01

The target-based phasing of an optical phased array (OPA) fed by a broadband master oscillator laser source is investigated. The specific scenario examined here considers an OPA phasing through atmospheric turbulence on a rough curved object. An analytical expression for the detected or received intensity is derived. Gleaned from this expression are the conditions under which target-based phasing is possible. A detailed OPA wave optics simulation is performed to validate the theoretical findings. Key aspects of the simulation set-up as well as the results are thoroughly discussed.

Dynamic seismic signatures of saturated porous rocks containing two orthogonal sets of fractures: theory versus numerical simulations

NASA Astrophysics Data System (ADS)

Guo, Junxin; Rubino, J. Germán; Glubokovskikh, Stanislav; Gurevich, Boris

2018-05-01

The dispersion and attenuation of seismic waves are potentially important attributes for the non-invasive detection and characterization of fracture networks. A primary mechanism for these phenomena is wave-induced fluid flow (WIFF), which can take place between fractures and their embedding background (FB-WIFF), as well as within connected fractures (FF-WIFF). In this work, we propose a theoretical approach to quantify seismic dispersion and attenuation related to these two manifestations of WIFF in saturated porous rocks permeated by two orthogonal sets of fractures. The methodology is based on existing theoretical models for rocks with aligned fractures, and we consider three types of fracture geometries, namely, periodic planar fractures, randomly spaced planar fractures and penny-shaped cracks. Synthetic 2-D rock samples with different degrees of fracture intersections are then explored by considering both the proposed theoretical approach and a numerical upscaling procedure that provides the effective seismic properties of generic heterogeneous porous media. The results show that the theoretical predictions are in overall good agreement with the numerical simulations, in terms of both the stiffness coefficients and the anisotropic properties. For the seismic dispersion and attenuation caused by FB-WIFF, the theoretical model for penny-shaped cracks matches the numerical simulations best, whereas for representing the effects due to FF-WIFF the periodic planar fractures model turns out to be the most suitable one. The proposed theoretical approach is easy to apply and is applicable not only to 2-D but also to 3-D fracture systems. Hence, it has the potential to constitute a useful framework for the seismic characterization of fractured reservoirs, especially in the presence of intersecting fractures.

Designing a System for Computer-Assisted Instruction in Road Education: A First Evaluation.

ERIC Educational Resources Information Center

Garcia-Ros, Rafael; Montoro, Luis; Valero, Pedro; Bayarri, Salvador; Martinez, Tomas

1999-01-01

Describes SIVAS, a computer-based system for driver education based on visual simulation that was developed in Spain to support theoretical concepts about driving in driving schools. Explains how teachers can select pre-built scenarios related to driving lessons in order to make up a lecture. (Author/LRW)

Applying the Multisim Technology to Teach the Course of High Frequency Power Amplifier

ERIC Educational Resources Information Center

Lv, Gang; Xue, Yuan-Sheng

2011-01-01

As one important professional base course in the electric information specialty, the course of "high frequency electronic circuit" has strong theoretical characteristic and abstract content. To enhance the teaching quality of this course, the computer simulation technology based on Multisim is introduced into the teaching of "high…

Analysis and iterative equalization of transient and adiabatic chirp effects in DML-based OFDM transmission systems.

PubMed

Wei, Chia-Chien

2012-11-05

This work theoretically studies the transmission performance of a DML-based OFDM system by small-signal approximation, and the model considers both the transient and adiabatic chirps. The dispersion-induced distortion is modeled as subcarrier-to-subcarrier intermixing interference (SSII), and the theoretical SSII agrees with the distortion obtained from large-signal simulation statistically and deterministically. The analysis shows that the presence of the adiabatic chirp will ease power fading or even provide gain, but will increase the SSII to deteriorate OFDM signals after dispersive transmission. Furthermore, this work also proposes a novel iterative equalization to eliminate the SSII. From the simulation, the distortion could be effectively mitigated by the proposed equalization such that the maximum transmission distance of the DML-based OFDM signal is significantly improved. For instance, the transmission distance of a 30-Gbps DML-based OFDM signal can be extended from 10 km to more than 100 km. Besides, since the dispersion-induced distortion could be effectively mitigated by the equalization, negative power penalties are observed at some distances due to chirp-induced power gain.

Calculation on spectrum of direct DNA damage induced by low-energy electrons including dissociative electron attachment.

PubMed

Liu, Wei; Tan, Zhenyu; Zhang, Liming; Champion, Christophe

2017-03-01

In this work, direct DNA damage induced by low-energy electrons (sub-keV) is simulated using a Monte Carlo method. The characteristics of the present simulation are to consider the new mechanism of DNA damage due to dissociative electron attachment (DEA) and to allow determining damage to specific bases (i.e., adenine, thymine, guanine, or cytosine). The electron track structure in liquid water is generated, based on the dielectric response model for describing electron inelastic scattering and on a free-parameter theoretical model and the NIST database for calculating electron elastic scattering. Ionization cross sections of DNA bases are used to generate base radicals, and available DEA cross sections of DNA components are applied for determining DNA-strand breaks and base damage induced by sub-ionization electrons. The electron elastic scattering from DNA components is simulated using cross sections from different theoretical calculations. The resulting yields of various strand breaks and base damage in cellular environment are given. Especially, the contributions of sub-ionization electrons to various strand breaks and base damage are quantitatively presented, and the correlation between complex clustered DNA damage and the corresponding damaged bases is explored. This work shows that the contribution of sub-ionization electrons to strand breaks is substantial, up to about 40-70%, and this contribution is mainly focused on single-strand break. In addition, the base damage induced by sub-ionization electrons contributes to about 20-40% of the total base damage, and there is an evident correlation between single-strand break and damaged base pair A-T.

Connectionist Interaction Information Retrieval.

ERIC Educational Resources Information Center

Dominich, Sandor

2003-01-01

Discussion of connectionist views for adaptive clustering in information retrieval focuses on a connectionist clustering technique and activation spreading-based information retrieval model using the interaction information retrieval method. Presents theoretical as well as simulation results as regards computational complexity and includes…

New algorithms for field-theoretic block copolymer simulations: Progress on using adaptive-mesh refinement and sparse matrix solvers in SCFT calculations

NASA Astrophysics Data System (ADS)

Sides, Scott; Jamroz, Ben; Crockett, Robert; Pletzer, Alexander

2012-02-01

Self-consistent field theory (SCFT) for dense polymer melts has been highly successful in describing complex morphologies in block copolymers. Field-theoretic simulations such as these are able to access large length and time scales that are difficult or impossible for particle-based simulations such as molecular dynamics. The modified diffusion equations that arise as a consequence of the coarse-graining procedure in the SCF theory can be efficiently solved with a pseudo-spectral (PS) method that uses fast-Fourier transforms on uniform Cartesian grids. However, PS methods can be difficult to apply in many block copolymer SCFT simulations (eg. confinement, interface adsorption) in which small spatial regions might require finer resolution than most of the simulation grid. Progress on using new solver algorithms to address these problems will be presented. The Tech-X Chompst project aims at marrying the best of adaptive mesh refinement with linear matrix solver algorithms. The Tech-X code PolySwift++ is an SCFT simulation platform that leverages ongoing development in coupling Chombo, a package for solving PDEs via block-structured AMR calculations and embedded boundaries, with PETSc, a toolkit that includes a large assortment of sparse linear solvers.

Data Base Descriptors for Electro-Optical Sensor Simulation. Final Report, May 1977 through June 1978.

ERIC Educational Resources Information Center

Zimmerlin, Timothy A.; And Others

An effort to construct a model of the thermal properties of materials based on theoretical thermo-electromagnetic models, to construct a data base of the dense cultural hospital scene according to Defense Mapping Agency Aerospace Center (DMAAC) specifications, and to design and implement a program to evaluate the tonal model and generate imagery…

Theoretical and experimental studies of hyperreflective polymer-network cholesteric liquid crystal structures with helicity inversion

NASA Astrophysics Data System (ADS)

Tasolamprou, A. C.; Mitov, M.; Zografopoulos, D. C.; Kriezis, E. E.

2009-03-01

Single-layer cholesteric liquid crystals exhibit a reflection coefficient which is at most 50% for unpolarized incident light. We give theoretical and experimental evidence of single-layer polymer-stabilized cholesteric liquid-crystalline structures that demonstrate hyper-reflective properties. Such original features are derived by the concurrent and randomly interlaced presence of both helicities. The fundamental properties of such structures are revealed by detailed numerical simulations based on a stochastic approach.

Mechanism of unpinning spirals by a series of stimuli

NASA Astrophysics Data System (ADS)

Gao, Xiang; Zhang, Hong

2014-06-01

Antitachycardia pacing (ATP) is widely used to terminate tachycardia before it proceeds to lethal fibrillation. The important prerequisite for successful ATP is unpinning of the spirals anchored to the obstacle by a series of stimuli. Here, to understand the mechanism of unpinning spirals by ATP, we propose a theoretical explanation based on a nonlinear eikonal relation and a kinematical model. The theoretical results are quantitatively consistent with the numerical simulations in both weak and high excitabilities.

Confident but not theoretically grounded - experienced simulation educators' perceptions of their own professional development.

PubMed

Allvin, Renée; Berndtzon, Magnus; Carlzon, Liisa; Edelbring, Samuel; Hult, Håkan; Hultin, Magnus; Karlgren, Klas; Masiello, Italo; Södersved Källestedt, Marie-Louise; Tamás, Éva

2017-01-01

Medical simulation enables the design of learning activities for competency areas (eg, communication and leadership) identified as crucial for future health care professionals. Simulation educators and medical teachers follow different career paths, and their education backgrounds and teaching contexts may be very different in a simulation setting. Although they have a key role in facilitating learning, information on the continuing professional development (pedagogical development) of simulation educators is not available in the literature. To explore changes in experienced simulation educators' perceptions of their own teaching skills, practices, and understanding of teaching over time. A qualitative exploratory study. Fourteen experienced simulation educators participated in individual open-ended interviews focusing on their development as simulation educators. Data were analyzed using an inductive thematic analysis. Marked educator development was discerned over time, expressed mainly in an altered way of thinking and acting. Five themes were identified: shifting focus, from following to utilizing a structure, setting goals, application of technology, and alignment with profession. Being confident in the role as an instructor seemed to constitute a foundation for the instructor's pedagogical development. Experienced simulation educators' pedagogical development was based on self-confidence in the educator role, and not on a deeper theoretical understanding of teaching and learning. This is the first clue to gain increased understanding regarding educational level and possible education needs among simulation educators, and it might generate several lines of research for further studies.

Theoretical and experimental investigations on the cooling capacity distributions at the stages in the thermally-coupled two-stage Stirling-type pulse tube cryocooler without external precooling

NASA Astrophysics Data System (ADS)

Tan, Jun; Dang, Haizheng

2017-03-01

The two-stage Stirling-type pulse tube cryocooler (SPTC) has advantages in simultaneously providing the cooling powers at two different temperatures, and the capacity in distributing these cooling capacities between the stages is significant to its practical applications. In this paper, a theoretical model of the thermally-coupled two-stage SPTC without external precooling is established based on the electric circuit analogy with considering real gas effects, and the simulations of both the cooling performances and PV power distribution between stages are conducted. The results indicate that the PV power is inversely proportional to the acoustic impedance of each stage, and the cooling capacity distribution is determined by the cold finger cooling efficiency and the PV power into each stage together. The design methods of the cold fingers to achieve both the desired PV power and the cooling capacity distribution between the stages are summarized. The two-stage SPTC is developed and tested based on the above theoretical investigations, and the experimental results show that it can simultaneously achieve 0.69 W at 30 K and 3.1 W at 85 K with an electric input power of 330 W and a reject temperature of 300 K. The consistency between the simulated and the experimental results is observed and the theoretical investigations are experimentally verified.

A Theoretical and Empirical Integrated Method to Select the Optimal Combined Signals for Geometry-Free and Geometry-Based Three-Carrier Ambiguity Resolution.

PubMed

Zhao, Dongsheng; Roberts, Gethin Wyn; Lau, Lawrence; Hancock, Craig M; Bai, Ruibin

2016-11-16

Twelve GPS Block IIF satellites, out of the current constellation, can transmit on three-frequency signals (L1, L2, L5). Taking advantages of these signals, Three-Carrier Ambiguity Resolution (TCAR) is expected to bring much benefit for ambiguity resolution. One of the research areas is to find the optimal combined signals for a better ambiguity resolution in geometry-free (GF) and geometry-based (GB) mode. However, the existing researches select the signals through either pure theoretical analysis or testing with simulated data, which might be biased as the real observation condition could be different from theoretical prediction or simulation. In this paper, we propose a theoretical and empirical integrated method, which first selects the possible optimal combined signals in theory and then refines these signals with real triple-frequency GPS data, observed at eleven baselines of different lengths. An interpolation technique is also adopted in order to show changes of the AR performance with the increase in baseline length. The results show that the AR success rate can be improved by 3% in GF mode and 8% in GB mode at certain intervals of the baseline length. Therefore, the TCAR can perform better by adopting the combined signals proposed in this paper when the baseline meets the length condition.

A Theoretical and Empirical Integrated Method to Select the Optimal Combined Signals for Geometry-Free and Geometry-Based Three-Carrier Ambiguity Resolution

PubMed Central

Zhao, Dongsheng; Roberts, Gethin Wyn; Lau, Lawrence; Hancock, Craig M.; Bai, Ruibin

2016-01-01

Twelve GPS Block IIF satellites, out of the current constellation, can transmit on three-frequency signals (L1, L2, L5). Taking advantages of these signals, Three-Carrier Ambiguity Resolution (TCAR) is expected to bring much benefit for ambiguity resolution. One of the research areas is to find the optimal combined signals for a better ambiguity resolution in geometry-free (GF) and geometry-based (GB) mode. However, the existing researches select the signals through either pure theoretical analysis or testing with simulated data, which might be biased as the real observation condition could be different from theoretical prediction or simulation. In this paper, we propose a theoretical and empirical integrated method, which first selects the possible optimal combined signals in theory and then refines these signals with real triple-frequency GPS data, observed at eleven baselines of different lengths. An interpolation technique is also adopted in order to show changes of the AR performance with the increase in baseline length. The results show that the AR success rate can be improved by 3% in GF mode and 8% in GB mode at certain intervals of the baseline length. Therefore, the TCAR can perform better by adopting the combined signals proposed in this paper when the baseline meets the length condition. PMID:27854324

An original traffic additional emission model and numerical simulation on a signalized road

NASA Astrophysics Data System (ADS)

Zhu, Wen-Xing; Zhang, Jing-Yu

2017-02-01

Based on VSP (Vehicle Specific Power) model traffic real emissions were theoretically classified into two parts: basic emission and additional emission. An original additional emission model was presented to calculate the vehicle's emission due to the signal control effects. Car-following model was developed and used to describe the traffic behavior including cruising, accelerating, decelerating and idling at a signalized intersection. Simulations were conducted under two situations: single intersection and two adjacent intersections with their respective control policy. Results are in good agreement with the theoretical analysis. It is also proved that additional emission model may be used to design the signal control policy in our modern traffic system to solve the serious environmental problems.

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

Baalrud, S. D.; Lafleur, T.; Boswell, R. W.

Current-free double layers of the type reported in plasmas in the presence of an expanding magnetic field [C. Charles and R. W. Boswell, Appl. Phys. Lett. 82, 1356 (2003)] are modeled theoretically and with particle-in-cell/Monte Carlo simulations. Emphasis is placed on determining what mechanisms affect the electron velocity distribution function (EVDF) and how the EVDF influences the double layer. A theoretical model is developed based on depletion of electrons in certain velocity intervals due to wall losses and repletion of these intervals due to ionization and elastic electron scattering. This model is used to predict the range of neutral pressuresmore » over which a double layer can form and the electrostatic potential drop of the double layer. These predictions are shown to compare well with simulation results.« less

TheoReTS - An information system for theoretical spectra based on variational predictions from molecular potential energy and dipole moment surfaces

NASA Astrophysics Data System (ADS)

Rey, Michaël; Nikitin, Andrei V.; Babikov, Yurii L.; Tyuterev, Vladimir G.

2016-09-01

Knowledge of intensities of rovibrational transitions of various molecules and theirs isotopic species in wide spectral and temperature ranges is essential for the modeling of optical properties of planetary atmospheres, brown dwarfs and for other astrophysical applications. TheoReTS ("Theoretical Reims-Tomsk Spectral data") is an Internet accessible information system devoted to ab initio based rotationally resolved spectra predictions for some relevant molecular species. All data were generated from potential energy and dipole moment surfaces computed via high-level electronic structure calculations using variational methods for vibration-rotation energy levels and transitions. When available, empirical corrections to band centers were applied, all line intensities remaining purely ab initio. The current TheoReTS implementation contains information on four-to-six atomic molecules, including phosphine, methane, ethylene, silane, methyl-fluoride, and their isotopic species 13CH4 , 12CH3D , 12CH2D2 , 12CD4 , 13C2H4, … . Predicted hot methane line lists up to T = 2000 K are included. The information system provides the associated software for spectra simulation including absorption coefficient, absorption and emission cross-sections, transmittance and radiance. The simulations allow Lorentz, Gauss and Voight line shapes. Rectangular, triangular, Lorentzian, Gaussian, sinc and sinc squared apparatus function can be used with user-defined specifications for broadening parameters and spectral resolution. All information is organized as a relational database with the user-friendly graphical interface according to Model-View-Controller architectural tools. The full-featured web application is written on PHP using Yii framework and C++ software modules. In case of very large high-temperature line lists, a data compression is implemented for fast interactive spectra simulations of a quasi-continual absorption due to big line density. Applications for the TheoReTS may include: education/training in molecular absorption/emission, radiative and non-LTE processes, spectroscopic applications, opacity calculations for planetary and astrophysical applications. The system is freely accessible via internet on the two mirror sites: in Reims, France

Computer simulation of space charge

NASA Astrophysics Data System (ADS)

Yu, K. W.; Chung, W. K.; Mak, S. S.

1991-05-01

Using the particle-mesh (PM) method, a one-dimensional simulation of the well-known Langmuir-Child's law is performed on an INTEL 80386-based personal computer system. The program is coded in turbo basic (trademark of Borland International, Inc.). The numerical results obtained were in excellent agreement with theoretical predictions and the computational time required is quite modest. This simulation exercise demonstrates that some simple computer simulation using particles may be implemented successfully on PC's that are available today, and hopefully this will provide the necessary incentives for newcomers to the field who wish to acquire a flavor of the elementary aspects of the practice.

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

PubMed Central

Zhan, Cheng; Lian, Cheng; Zhang, Yu; Thompson, Matthew W.; Xie, Yu; Wu, Jianzhong; Kent, Paul R. C.; Cummings, Peter T.; Wesolowski, David J.

2017-01-01

Supercapacitors such as electric double‐layer capacitors (EDLCs) and pseudocapacitors are becoming increasingly important in the field of electrical energy storage. Theoretical study of energy storage in EDLCs focuses on solving for the electric double‐layer structure in different electrode geometries and electrolyte components, which can be achieved by molecular simulations such as classical molecular dynamics (MD), classical density functional theory (classical DFT), and Monte‐Carlo (MC) methods. In recent years, combining first‐principles and classical simulations to investigate the carbon‐based EDLCs has shed light on the importance of quantum capacitance in graphene‐like 2D systems. More recently, the development of joint density functional theory (JDFT) enables self‐consistent electronic‐structure calculation for an electrode being solvated by an electrolyte. In contrast with the large amount of theoretical and computational effort on EDLCs, theoretical understanding of pseudocapacitance is very limited. In this review, we first introduce popular modeling methods and then focus on several important aspects of EDLCs including nanoconfinement, quantum capacitance, dielectric screening, and novel 2D electrode design; we also briefly touch upon pseudocapactive mechanism in RuO2. We summarize and conclude with an outlook for the future of materials simulation and design for capacitive energy storage. PMID:28725531

A simple theoretical model for ⁶³Ni betavoltaic battery.

PubMed

Zuo, Guoping; Zhou, Jianliang; Ke, Guotu

2013-12-01

A numerical simulation of the energy deposition distribution in semiconductors is performed for ⁶³Ni beta particles. Results show that the energy deposition distribution exhibits an approximate exponential decay law. A simple theoretical model is developed for ⁶³Ni betavoltaic battery based on the distribution characteristics. The correctness of the model is validated by two literature experiments. Results show that the theoretical short-circuit current agrees well with the experimental results, and the open-circuit voltage deviates from the experimental results in terms of the influence of the PN junction defects and the simplification of the source. The theoretical model can be applied to ⁶³Ni and ¹⁴⁷Pm betavoltaic batteries. Copyright © 2013 Elsevier Ltd. All rights reserved.

Capturing microscopic features of bone remodeling into a macroscopic model based on biological rationales of bone adaptation.

PubMed

Kim, Young Kwan; Kameo, Yoshitaka; Tanaka, Sakae; Adachi, Taiji

2017-10-01

To understand Wolff's law, bone adaptation by remodeling at the cellular and tissue levels has been discussed extensively through experimental and simulation studies. For the clinical application of a bone remodeling simulation, it is significant to establish a macroscopic model that incorporates clarified microscopic mechanisms. In this study, we proposed novel macroscopic models based on the microscopic mechanism of osteocytic mechanosensing, in which the flow of fluid in the lacuno-canalicular porosity generated by fluid pressure gradients plays an important role, and theoretically evaluated the proposed models, taking biological rationales of bone adaptation into account. The proposed models were categorized into two groups according to whether the remodeling equilibrium state was defined globally or locally, i.e., the global or local uniformity models. Each remodeling stimulus in the proposed models was quantitatively evaluated through image-based finite element analyses of a swine cancellous bone, according to two introduced criteria associated with the trabecular volume and orientation at remodeling equilibrium based on biological rationales. The evaluation suggested that nonuniformity of the mean stress gradient in the local uniformity model, one of the proposed stimuli, has high validity. Furthermore, the adaptive potential of each stimulus was discussed based on spatial distribution of a remodeling stimulus on the trabecular surface. The theoretical consideration of a remodeling stimulus based on biological rationales of bone adaptation would contribute to the establishment of a clinically applicable and reliable simulation model of bone remodeling.

Modeling the Population Dynamics of Antibiotic-Resistant Bacteria:. AN Agent-Based Approach

NASA Astrophysics Data System (ADS)

Murphy, James T.; Walshe, Ray; Devocelle, Marc

The response of bacterial populations to antibiotic treatment is often a function of a diverse range of interacting factors. In order to develop strategies to minimize the spread of antibiotic resistance in pathogenic bacteria, a sound theoretical understanding of the systems of interactions taking place within a colony must be developed. The agent-based approach to modeling bacterial populations is a useful tool for relating data obtained at the molecular and cellular level with the overall population dynamics. Here we demonstrate an agent-based model, called Micro-Gen, which has been developed to simulate the growth and development of bacterial colonies in culture. The model also incorporates biochemical rules and parameters describing the kinetic interactions of bacterial cells with antibiotic molecules. Simulations were carried out to replicate the development of methicillin-resistant S. aureus (MRSA) colonies growing in the presence of antibiotics. The model was explored to see how the properties of the system emerge from the interactions of the individual bacterial agents in order to achieve a better mechanistic understanding of the population dynamics taking place. Micro-Gen provides a good theoretical framework for investigating the effects of local environmental conditions and cellular properties on the response of bacterial populations to antibiotic exposure in the context of a simulated environment.

Theoretical magnetograms based on quantitative simulation of a magnetospheric substorm

NASA Technical Reports Server (NTRS)

Chen, C.-K.; Wolf, R. A.; Karty, J. L.; Harel, M.

1982-01-01

Substorm currents derived from the Rice University computer simulation of the September 19, 1976 substorm event are used to compute theoretical magnetograms as a function of universal time for various stations, integrating the Biot-Savart law over a maze of about 2700 wires and bands that carry the ring, Birkeland and horizontal ionospheric currents. A comparison of theoretical results with corresponding observations leads to a claim of general agreement, especially for stations at high and middle magnetic latitudes. Model results suggest that the ground magnetic field perturbations arise from complicated combinations of different kinds of currents, and that magnetic field disturbances due to different but related currents cancel each other out despite the inapplicability of Fukushima's (1973) theorem. It is also found that the dawn-dusk asymmetry in the horizontal magnetic field disturbance component at low latitudes is due to a net downward Birkeland current at noon, a net upward current at midnight, and, generally, antisunward-flowing electrojets.

Design and Development of a Model to Simulate 0-G Treadmill Running Using the European Space Agency's Subject Loading System

NASA Technical Reports Server (NTRS)

Caldwell, E. C.; Cowley, M. S.; Scott-Pandorf, M. M.

2010-01-01

Develop a model that simulates a human running in 0 G using the European Space Agency s (ESA) Subject Loading System (SLS). The model provides ground reaction forces (GRF) based on speed and pull-down forces (PDF). DESIGN The theoretical basis for the Running Model was based on a simple spring-mass model. The dynamic properties of the spring-mass model express theoretical vertical GRF (GRFv) and shear GRF in the posterior-anterior direction (GRFsh) during running gait. ADAMs VIEW software was used to build the model, which has a pelvis, thigh segment, shank segment, and a spring foot (see Figure 1).the model s movement simulates the joint kinematics of a human running at Earth gravity with the aim of generating GRF data. DEVELOPMENT & VERIFICATION ESA provided parabolic flight data of subjects running while using the SLS, for further characterization of the model s GRF. Peak GRF data were fit to a linear regression line dependent on PDF and speed. Interpolation and extrapolation of the regression equation provided a theoretical data matrix, which is used to drive the model s motion equations. Verification of the model was conducted by running the model at 4 different speeds, with each speed accounting for 3 different PDF. The model s GRF data fell within a 1-standard-deviation boundary derived from the empirical ESA data. CONCLUSION The Running Model aids in conducting various simulations (potential scenarios include a fatigued runner or a powerful runner generating high loads at a fast cadence) to determine limitations for the T2 vibration isolation system (VIS) aboard the International Space Station. This model can predict how running with the ESA SLS affects the T2 VIS and may be used for other exercise analyses in the future.

Exponential stability of stochastic complex networks with multi-weights based on graph theory

NASA Astrophysics Data System (ADS)

Zhang, Chunmei; Chen, Tianrui

2018-04-01

In this paper, a novel approach to exponential stability of stochastic complex networks with multi-weights is investigated by means of the graph-theoretical method. New sufficient conditions are provided to ascertain the moment exponential stability and almost surely exponential stability of stochastic complex networks with multiple weights. It is noted that our stability results are closely related with multi-weights and the intensity of stochastic disturbance. Numerical simulations are also presented to substantiate the theoretical results.

War and Peace in International Relations Theory: A Classroom Simulation

ERIC Educational Resources Information Center

Sears, Nathan Alexander

2018-01-01

Simulations are increasingly common pedagogical tools in political science and international relations courses. This article develops a classroom simulation that aims to facilitate students' theoretical understanding of the topic of war and peace in international relations, and accomplishes this by incorporating important theoretical concepts…

"Observing" the Circumnuclear Stars and Gas in Disk Galaxy Simulations

NASA Astrophysics Data System (ADS)

Cook, Angela; Hicks, Erin K. S.

2018-06-01

We present simulations based on theoretical models of common disk processes designed to represent potential inflow observed within the central 500 pc of local Seyfert galaxies. Mock observations of these n-body plus smoothed particle hydrodynamical simulations provide the conceptual framework in which to identify the driving inflow mechanism, for example nuclear bars, and to quantify to the inflow based on observable properties. From these mock observations the azimuthal average of the flux distribution, velocity dispersion, and velocity of both the stars and interstellar medium on scales of 50pc have been measured at a range of inclinations angles. A comparison of the simulated disk galaxies with these observed azimuthal averages in 40 Seyfert galaxies measured as part of the KONA (Keck OSIRIS Nearby AGN) survey will be presented.

Generating Nonnormal Multivariate Data Using Copulas: Applications to SEM.

PubMed

Mair, Patrick; Satorra, Albert; Bentler, Peter M

2012-07-01

This article develops a procedure based on copulas to simulate multivariate nonnormal data that satisfy a prespecified variance-covariance matrix. The covariance matrix used can comply with a specific moment structure form (e.g., a factor analysis or a general structural equation model). Thus, the method is particularly useful for Monte Carlo evaluation of structural equation models within the context of nonnormal data. The new procedure for nonnormal data simulation is theoretically described and also implemented in the widely used R environment. The quality of the method is assessed by Monte Carlo simulations. A 1-sample test on the observed covariance matrix based on the copula methodology is proposed. This new test for evaluating the quality of a simulation is defined through a particular structural model specification and is robust against normality violations.

Theoretical Grounds for the Propagation of Uncertainties in Monte Carlo Particle Transport

NASA Astrophysics Data System (ADS)

Saracco, Paolo; Pia, Maria Grazia; Batic, Matej

2014-04-01

We introduce a theoretical framework for the calculation of uncertainties affecting observables produced by Monte Carlo particle transport, which derive from uncertainties in physical parameters input into simulation. The theoretical developments are complemented by a heuristic application, which illustrates the method of calculation in a streamlined simulation environment.

Theoretical Bound of CRLB for Energy Efficient Technique of RSS-Based Factor Graph Geolocation

NASA Astrophysics Data System (ADS)

Kahar Aziz, Muhammad Reza; Heriansyah; Saputra, EfaMaydhona; Musa, Ardiansyah

2018-03-01

To support the increase of wireless geolocation development as the key of the technology in the future, this paper proposes theoretical bound derivation, i.e., Cramer Rao lower bound (CRLB) for energy efficient of received signal strength (RSS)-based factor graph wireless geolocation technique. The theoretical bound derivation is crucially important to evaluate whether the energy efficient technique of RSS-based factor graph wireless geolocation is effective as well as to open the opportunity to further innovation of the technique. The CRLB is derived in this paper by using the Fisher information matrix (FIM) of the main formula of the RSS-based factor graph geolocation technique, which is lied on the Jacobian matrix. The simulation result shows that the derived CRLB has the highest accuracy as a bound shown by its lowest root mean squared error (RMSE) curve compared to the RMSE curve of the RSS-based factor graph geolocation technique. Hence, the derived CRLB becomes the lower bound for the efficient technique of RSS-based factor graph wireless geolocation.

In Situ Operating Room-Based Simulation: A Review.

PubMed

Owei, Lily; Neylan, Christopher J; Rao, Raghavendra; Caskey, Robert C; Morris, Jon B; Sensenig, Richard; Brooks, Ari D; Dempsey, Daniel T; Williams, Noel N; Atkins, Joshua H; Baranov, Dimitry Y; Dumon, Kristoffel R

To systematically review the literature surrounding operating room-based in situ training in surgery. A systematic review was conducted of MEDLINE. The review was conducted based on the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) methodology, and employed the Population, Intervention, Comparator, Outcome (PICO) structure to define inclusion/exclusion criteria. The Kirkpatrick model was used to further classify the outcome of in situ training when possible. The search returned 308 database hits, and ultimately 19 articles were identified that met the stated PICO inclusion criteria. Operating room-based in situ simulation is used for a variety of purposes and in a variety of settings, and it has the potential to offer unique advantages over other types of simulation. Only one randomized controlled trial was conducted comparing in situ simulation to off-site simulation, which found few significant differences. One large-scale outcome study showed improved perinatal outcomes in obstetrics. Although in situ simulation theoretically offers certain advantages over other types of simulation, especially in addressing system-wide or environmental threats, its efficacy has yet to be clearly demonstrated. Copyright © 2017 Association of Program Directors in Surgery. Published by Elsevier Inc. All rights reserved.

Theoretical and computational foundations of management class simulation

Treesearch

Denie Gerold

1978-01-01

Investigations on complicated, complex, and not well-ordered systems are possible only with the aid of mathematical methods and electronic data processing. Simulation as a method of operations research is particularly suitable for this purpose. Theoretical and computational foundations of management class simulation must be integrated into the planning systems of...

Study on the millimeter-wave scale absorber based on the Salisbury screen

NASA Astrophysics Data System (ADS)

Yuan, Liming; Dai, Fei; Xu, Yonggang; Zhang, Yuan

2018-03-01

In order to solve the problem on the millimeter-wave scale absorber, the Salisbury screen absorber is employed and designed based on the RL. By optimizing parameters including the sheet resistance of the surface resistive layer, the permittivity and the thickness of the grounded dielectric layer, the RL of the Salisbury screen absorber could be identical with that of the theoretical scale absorber. An example is given to verify the effectiveness of the method, where the Salisbury screen absorber is designed by the proposed method and compared with the theoretical scale absorber. Meanwhile, plate models and tri-corner reflector (TCR) models are constructed according to the designed result and their scattering properties are simulated by FEKO. Results reveal that the deviation between the designed Salisbury screen absorber and the theoretical scale absorber falls within the tolerance of radar Cross section (RCS) measurement. The work in this paper has important theoretical and practical significance in electromagnetic measurement of large scale ratio.

Solid-state cocrystal formation between acyclovir and fumaric acid: Terahertz and Raman vibrational spectroscopic studies.

PubMed

Cai, Qiang; Xue, Jiadan; Wang, Qiqi; Du, Yong

2017-11-05

The vibrational spectra of solid-state acyclovir, fumaric acid and their cocrystal have been investigated by using terahertz time-domain spectroscopy (THz-TDS) and Raman spectroscopy at room temperature. In experimental THz spectra, the cocrystal has absorption peaks in 0.65, 0.94 and 1.10THz respectively, while the raw materials are absolutely different in this region. Raman spectra also show similar results about differences between the cocrystal and raw materials. Density functional theory (DFT) was performed to simulate vibrational modes of different theoretical forms between acyclovir and fumaric acid. The calculation of theoretical THz spectra shows that O8C7N1H27 and the carboxyl group COOH establish a dimer theoretical cocrystal form by the hydrogen bonding effect, which makes contributions to the formation of absorption peaks in 0.70, 1.01 and 1.34THz, and agrees well with experimental observations. The theoretical Raman result also indicates that this dimer form matches with experimental results. The characteristic bands of the cocrystal between acyclovir and fumaric acid are also assigned based on the simulation results from the DFT calculation. Copyright © 2017 Elsevier B.V. All rights reserved.

Solid-state cocrystal formation between acyclovir and fumaric acid: Terahertz and Raman vibrational spectroscopic studies

NASA Astrophysics Data System (ADS)

Cai, Qiang; Xue, Jiadan; Wang, Qiqi; Du, Yong

2017-11-01

The vibrational spectra of solid-state acyclovir, fumaric acid and their cocrystal have been investigated by using terahertz time-domain spectroscopy (THz-TDS) and Raman spectroscopy at room temperature. In experimental THz spectra, the cocrystal has absorption peaks in 0.65, 0.94 and 1.10 THz respectively, while the raw materials are absolutely different in this region. Raman spectra also show similar results about differences between the cocrystal and raw materials. Density functional theory (DFT) was performed to simulate vibrational modes of different theoretical forms between acyclovir and fumaric acid. The calculation of theoretical THz spectra shows that O8dbnd C7sbnd N1sbnd H27 and the carboxyl group sbnd COOH establish a dimer theoretical cocrystal form by the hydrogen bonding effect, which makes contributions to the formation of absorption peaks in 0.70, 1.01 and 1.34 THz, and agrees well with experimental observations. The theoretical Raman result also indicates that this dimer form matches with experimental results. The characteristic bands of the cocrystal between acyclovir and fumaric acid are also assigned based on the simulation results from the DFT calculation.

Action simulation: time course and representational mechanisms

PubMed Central

Springer, Anne; Parkinson, Jim; Prinz, Wolfgang

2013-01-01

The notion of action simulation refers to the ability to re-enact foreign actions (i.e., actions observed in other individuals). Simulating others' actions implies a mirroring of their activities, based on one's own sensorimotor competencies. Here, we discuss theoretical and experimental approaches to action simulation and the study of its representational underpinnings. One focus of our discussion is on the timing of internal simulation and its relation to the timing of external action, and a paradigm that requires participants to predict the future course of actions that are temporarily occluded from view. We address transitions between perceptual mechanisms (referring to action representation before and after occlusion) and simulation mechanisms (referring to action representation during occlusion). Findings suggest that action simulation runs in real-time; acting on newly created action representations rather than relying on continuous visual extrapolations. A further focus of our discussion pertains to the functional characteristics of the mechanisms involved in predicting other people's actions. We propose that two processes are engaged, dynamic updating and static matching, which may draw on both semantic and motor information. In a concluding section, we discuss these findings in the context of broader theoretical issues related to action and event representation, arguing that a detailed functional analysis of action simulation in cognitive, neural, and computational terms may help to further advance our understanding of action cognition and motor control. PMID:23847563

A finite element simulation of biological conversion processes in landfills.

PubMed

Robeck, M; Ricken, T; Widmann, R

2011-04-01

Landfills are the most common way of waste disposal worldwide. Biological processes convert the organic material into an environmentally harmful landfill gas, which has an impact on the greenhouse effect. After the depositing of waste has been stopped, current conversion processes continue and emissions last for several decades and even up to 100years and longer. A good prediction of these processes is of high importance for landfill operators as well as for authorities, but suitable models for a realistic description of landfill processes are rather poor. In order to take the strong coupled conversion processes into account, a constitutive three-dimensional model based on the multiphase Theory of Porous Media (TPM) has been developed at the University of Duisburg-Essen. The theoretical formulations are implemented in the finite element code FEAP. With the presented calculation concept we are able to simulate the coupled processes that occur in an actual landfill. The model's theoretical background and the results of the simulations as well as the meantime successfully performed simulation of a real landfill body will be shown in the following. Copyright © 2010 Elsevier Ltd. All rights reserved.

Theoretical Technology Research for the International Solar Terrestrial Physics (ISTP) Program

NASA Technical Reports Server (NTRS)

Ashour-Abdalla, Maha; Curtis, Steve (Technical Monitor)

2002-01-01

During the last four years the UCLA (University of California, Los Angeles) IGPP (Institute of Geophysics and Planetary Physics) Space Plasma Simulation Group has continued its theoretical effort to develop a Mission Oriented Theory (MOT) for the International Solar Terrestrial Physics (ISTP) program. This effort has been based on a combination of approaches: analytical theory, large-scale kinetic (LSK) calculations, global magnetohydrodynamic (MHD) simulations and self-consistent plasma kinetic (SCK) simulations. These models have been used to formulate a global interpretation of local measurements made by the ISTP spacecraft. The regions of applications of the MOT cover most of the magnetosphere: solar wind, low- and high- latitude magnetospheric boundary, near-Earth and distant magnetotail, and auroral region. Most recent investigations include: plasma processes in the electron foreshock, response of the magnetospheric cusp, particle entry in the magnetosphere, sources of observed distribution functions in the magnetotail, transport of oxygen ions, self-consistent evolution of the magnetotail, substorm studies, effects of explosive reconnection, and auroral acceleration simulations. A complete list of the activities completed under the grant follow.

On the appropriateness of applying chi-square distribution based confidence intervals to spectral estimates of helicopter flyover data

NASA Technical Reports Server (NTRS)

Rutledge, Charles K.

1988-01-01

The validity of applying chi-square based confidence intervals to far-field acoustic flyover spectral estimates was investigated. Simulated data, using a Kendall series and experimental acoustic data from the NASA/McDonnell Douglas 500E acoustics test, were analyzed. Statistical significance tests to determine the equality of distributions of the simulated and experimental data relative to theoretical chi-square distributions were performed. Bias and uncertainty errors associated with the spectral estimates were easily identified from the data sets. A model relating the uncertainty and bias errors to the estimates resulted, which aided in determining the appropriateness of the chi-square distribution based confidence intervals. Such confidence intervals were appropriate for nontonally associated frequencies of the experimental data but were inappropriate for tonally associated estimate distributions. The appropriateness at the tonally associated frequencies was indicated by the presence of bias error and noncomformity of the distributions to the theoretical chi-square distribution. A technique for determining appropriate confidence intervals at the tonally associated frequencies was suggested.

Modelling the spread of innovation in wild birds.

PubMed

Shultz, Thomas R; Montrey, Marcel; Aplin, Lucy M

2017-06-01

We apply three plausible algorithms in agent-based computer simulations to recent experiments on social learning in wild birds. Although some of the phenomena are simulated by all three learning algorithms, several manifestations of social conformity bias are simulated by only the approximate majority (AM) algorithm, which has roots in chemistry, molecular biology and theoretical computer science. The simulations generate testable predictions and provide several explanatory insights into the diffusion of innovation through a population. The AM algorithm's success raises the possibility of its usefulness in studying group dynamics more generally, in several different scientific domains. Our differential-equation model matches simulation results and provides mathematical insights into the dynamics of these algorithms. © 2017 The Author(s).

Representing the work of medical protocols for organizational simulation.

PubMed Central

Fridsma, D. B.

1998-01-01

Developing and implementing patient care protocols within a specific organizational setting requires knowledge of the protocol, the organization, and the way in which the organization does its work. Computer-based simulation tools have been used in many industries to provide managers with prospective insight into problems of work process and organization design mismatch. Many of these simulation tools are designed for well-understood routine work processes in which there are few contingent tasks. In this paper, we describe theoretic that make it possible to simulate medical protocols using an information-processing theory framework. These simulations will allow medical administrators to test different protocol and organizational designs before actually using them within a particular clinical setting. PMID:9929231

Evolutionary robotics simulations help explain why reciprocity is rare in nature

PubMed Central

André, Jean-Baptiste; Nolfi, Stefano

2016-01-01

The relative rarity of reciprocity in nature, contrary to theoretical predictions that it should be widespread, is currently one of the major puzzles in social evolution theory. Here we use evolutionary robotics to solve this puzzle. We show that models based on game theory are misleading because they neglect the mechanics of behavior. In a series of experiments with simulated robots controlled by artificial neural networks, we find that reciprocity does not evolve, and show that this results from a general constraint that likely also prevents it from evolving in the wild. Reciprocity can evolve if it requires very few mutations, as is usually assumed in evolutionary game theoretic models, but not if, more realistically, it requires the accumulation of many adaptive mutations. PMID:27616139

Confident but not theoretically grounded – experienced simulation educators’ perceptions of their own professional development

PubMed Central

Allvin, Renée; Berndtzon, Magnus; Carlzon, Liisa; Edelbring, Samuel; Hult, Håkan; Hultin, Magnus; Karlgren, Klas; Masiello, Italo; Södersved Källestedt, Marie-Louise; Tamás, Éva

2017-01-01

Background Medical simulation enables the design of learning activities for competency areas (eg, communication and leadership) identified as crucial for future health care professionals. Simulation educators and medical teachers follow different career paths, and their education backgrounds and teaching contexts may be very different in a simulation setting. Although they have a key role in facilitating learning, information on the continuing professional development (pedagogical development) of simulation educators is not available in the literature. Objectives To explore changes in experienced simulation educators’ perceptions of their own teaching skills, practices, and understanding of teaching over time. Methods A qualitative exploratory study. Fourteen experienced simulation educators participated in individual open-ended interviews focusing on their development as simulation educators. Data were analyzed using an inductive thematic analysis. Results Marked educator development was discerned over time, expressed mainly in an altered way of thinking and acting. Five themes were identified: shifting focus, from following to utilizing a structure, setting goals, application of technology, and alignment with profession. Being confident in the role as an instructor seemed to constitute a foundation for the instructor’s pedagogical development. Conclusion Experienced simulation educators’ pedagogical development was based on self-confidence in the educator role, and not on a deeper theoretical understanding of teaching and learning. This is the first clue to gain increased understanding regarding educational level and possible education needs among simulation educators, and it might generate several lines of research for further studies. PMID:28176931

Modelling and Simulation on Multibody Dynamics for Vehicular Cold Launch Systems Based on Subsystem Synthesis Method

NASA Astrophysics Data System (ADS)

Panyun, YAN; Guozhu, LIANG; Yongzhi, LU; Zhihui, QI; Xingdou, GAO

2017-12-01

The fast simulation of the vehicular cold launch system (VCLS) in the launch process is an essential requirement for practical engineering applications. In particular, a general and fast simulation model of the VCLS will help the designer to obtain the optimum scheme in the initial design phase. For these purposes, a system-level fast simulation model was established for the VCLS based on the subsystem synthesis method. Moreover, a comparison of the load of a seven-axis VCLS on the rigid ground through both theoretical calculations and experiments was carried out. It was found that the error of the load of the rear left outrigger is less than 7.1%, and the error of the total load of all the outriggers is less than 2.8%. Moreover, time taken for completion of the simulation model is only 9.5 min, which is 5% of the time taken by conventional algorithms.

A new theoretical approach to analyze complex processes in cytoskeleton proteins.

PubMed

Li, Xin; Kolomeisky, Anatoly B

2014-03-20

Cytoskeleton proteins are filament structures that support a large number of important biological processes. These dynamic biopolymers exist in nonequilibrium conditions stimulated by hydrolysis chemical reactions in their monomers. Current theoretical methods provide a comprehensive picture of biochemical and biophysical processes in cytoskeleton proteins. However, the description is only qualitative under biologically relevant conditions because utilized theoretical mean-field models neglect correlations. We develop a new theoretical method to describe dynamic processes in cytoskeleton proteins that takes into account spatial correlations in the chemical composition of these biopolymers. Our approach is based on analysis of probabilities of different clusters of subunits. It allows us to obtain exact analytical expressions for a variety of dynamic properties of cytoskeleton filaments. By comparing theoretical predictions with Monte Carlo computer simulations, it is shown that our method provides a fully quantitative description of complex dynamic phenomena in cytoskeleton proteins under all conditions.

GPU-accelerated computing for Lagrangian coherent structures of multi-body gravitational regimes

NASA Astrophysics Data System (ADS)

Lin, Mingpei; Xu, Ming; Fu, Xiaoyu

2017-04-01

Based on a well-established theoretical foundation, Lagrangian Coherent Structures (LCSs) have elicited widespread research on the intrinsic structures of dynamical systems in many fields, including the field of astrodynamics. Although the application of LCSs in dynamical problems seems straightforward theoretically, its associated computational cost is prohibitive. We propose a block decomposition algorithm developed on Compute Unified Device Architecture (CUDA) platform for the computation of the LCSs of multi-body gravitational regimes. In order to take advantage of GPU's outstanding computing properties, such as Shared Memory, Constant Memory, and Zero-Copy, the algorithm utilizes a block decomposition strategy to facilitate computation of finite-time Lyapunov exponent (FTLE) fields of arbitrary size and timespan. Simulation results demonstrate that this GPU-based algorithm can satisfy double-precision accuracy requirements and greatly decrease the time needed to calculate final results, increasing speed by approximately 13 times. Additionally, this algorithm can be generalized to various large-scale computing problems, such as particle filters, constellation design, and Monte-Carlo simulation.

[Brownian dynamics simulations of protein-protein interactions in photosynthetic electron transport chain].

PubMed

Khruschev, S S; Abaturova, A M; Diakonova, A N; Fedorov, V A; Ustinin, D M; Kovalenko, I B; Riznichenko, G Yu; Rubin, A B

2015-01-01

The application of Brownian dynamics for simulation of transient protein-protein interactions is reviewed. The review focuses on theoretical basics of Brownian dynamics method, its particular implementations, advantages and drawbacks of the method. The outlook for future development of Brownian dynamics-based simulation techniques is discussed. Special attention is given to analysis of Brownian dynamics trajectories. The second part of the review is dedicated to the role of Brownian dynamics simulations in studying photosynthetic electron transport. Interactions of mobile electron carriers (plastocyanin, cytochrome c6, and ferredoxin) with their reaction partners (cytochrome b6f complex, photosystem I, ferredoxin:NADP-reductase, and hydrogenase) are considered.

Elastic Cherenkov effects in transversely isotropic soft materials-I: Theoretical analysis, simulations and inverse method

NASA Astrophysics Data System (ADS)

Li, Guo-Yang; Zheng, Yang; Liu, Yanlin; Destrade, Michel; Cao, Yanping

2016-11-01

A body force concentrated at a point and moving at a high speed can induce shear-wave Mach cones in dusty-plasma crystals or soft materials, as observed experimentally and named the elastic Cherenkov effect (ECE). The ECE in soft materials forms the basis of the supersonic shear imaging (SSI) technique, an ultrasound-based dynamic elastography method applied in clinics in recent years. Previous studies on the ECE in soft materials have focused on isotropic material models. In this paper, we investigate the existence and key features of the ECE in anisotropic soft media, by using both theoretical analysis and finite element (FE) simulations, and we apply the results to the non-invasive and non-destructive characterization of biological soft tissues. We also theoretically study the characteristics of the shear waves induced in a deformed hyperelastic anisotropic soft material by a source moving with high speed, considering that contact between the ultrasound probe and the soft tissue may lead to finite deformation. On the basis of our theoretical analysis and numerical simulations, we propose an inverse approach to infer both the anisotropic and hyperelastic parameters of incompressible transversely isotropic (TI) soft materials. Finally, we investigate the properties of the solutions to the inverse problem by deriving the condition numbers in analytical form and performing numerical experiments. In Part II of the paper, both ex vivo and in vivo experiments are conducted to demonstrate the applicability of the inverse method in practical use.

Layover and shadow detection based on distributed spaceborne single-baseline InSAR

NASA Astrophysics Data System (ADS)

Huanxin, Zou; Bin, Cai; Changzhou, Fan; Yun, Ren

2014-03-01

Distributed spaceborne single-baseline InSAR is an effective technique to get high quality Digital Elevation Model. Layover and Shadow are ubiquitous phenomenon in SAR images because of geometric relation of SAR imaging. In the signal processing of single-baseline InSAR, the phase singularity of Layover and Shadow leads to the phase difficult to filtering and unwrapping. This paper analyzed the geometric and signal model of the Layover and Shadow fields. Based on the interferometric signal autocorrelation matrix, the paper proposed the signal number estimation method based on information theoretic criteria, to distinguish Layover and Shadow from normal InSAR fields. The effectiveness and practicability of the method proposed in the paper are validated in the simulation experiments and theoretical analysis.

Imitation dynamics of vaccine decision-making behaviours based on the game theory.

PubMed

Yang, Junyuan; Martcheva, Maia; Chen, Yuming

2016-01-01

Based on game theory, we propose an age-structured model to investigate the imitation dynamics of vaccine uptake. We first obtain the existence and local stability of equilibria. We show that Hopf bifurcation can occur. We also establish the global stability of the boundary equilibria and persistence of the disease. The theoretical results are supported by numerical simulations.

Comparison of real and computer-simulated outcomes of LASIK refractive surgery

NASA Astrophysics Data System (ADS)

Cano, Daniel; Barbero, Sergio; Marcos, Susana

2004-06-01

Computer simulations of alternative LASIK ablation patterns were performed for corneal elevation maps of 13 real myopic corneas (range of myopia, -2.0 to -11.5 D). The computationally simulated ablation patterns were designed with biconic surfaces (standard Munnerlyn pattern, parabolic pattern, and biconic pattern) or with aberrometry measurements (customized pattern). Simulated results were compared with real postoperative outcomes. Standard LASIK refractive surgery for myopia increased corneal asphericity and spherical aberration. Computations with the theoretical Munnerlyn ablation pattern did not increase the corneal asphericity and spherical aberration. The theoretical parabolic pattern induced a slight increase of asphericity and spherical aberration, explaining only 40% of the clinically found increase. The theoretical biconic pattern controlled corneal spherical aberration. Computations showed that the theoretical customized pattern can correct high-order asymmetric aberrations. Simulations of changes in efficiency due to reflection and nonnormal incidence of the laser light showed a further increase in corneal asphericity. Consideration of these effects with a parabolic pattern accounts for 70% of the clinical increase in asphericity.

Versatile photonic microwave waveforms generation using a dual-parallel Mach-Zehnder modulator without other dispersive elements

NASA Astrophysics Data System (ADS)

Bai, Guang-Fu; Hu, Lin; Jiang, Yang; Tian, Jing; Zi, Yue-Jiao; Wu, Ting-Wei; Huang, Feng-Qin

2017-08-01

In this paper, a photonic microwave waveform generator based on a dual-parallel Mach-Zehnder modulator is proposed and experimentally demonstrated. In this reported scheme, only one radio frequency signal is used to drive the dual-parallel Mach-Zehnder modulator. Meanwhile, dispersive elements or filters are not required in the proposed scheme, which make the scheme simpler and more stable. In this way, six variables can be adjusted. Through the different combinations of these variables, basic waveforms with full duty and small duty cycle can be generated. Tunability of the generator can be achieved by adjusting the frequency of the RF signal and the optical carrier. The corresponding theoretical analysis and simulation have been conducted. With guidance of theory and simulation, proof-of-concept experiments are carried out. The basic waveforms, including Gaussian, saw-up, and saw-down waveforms, with full duty and small duty cycle are generated at the repetition rate of 2 GHz. The theoretical and simulation results agree with the experimental results very well.

Structural characterisation of some vanillic Mannich bases: Experimental and theoretical study

NASA Astrophysics Data System (ADS)

Petrović, Vladimir P.; Simijonović, Dušica; Novaković, Sladjana B.; Bogdanović, Goran A.; Marković, Svetlana; Petrović, Zorica D.

2015-10-01

In this paper, synthesis and structural determination of 2-[1-(N-4-fluorophenylamino)-1-(4-hydroxy-3-methoxyphenyl)]methylcyclohexanone (MB-F) is presented. To determine the structure of this new compound, IR and NMR spectral characterisation was performed experimentally and theoretically. Simulation of spectral data was carried out using three functionals: B3LYP, B3LYP-D2, and M06-2X. The results obtained for MB-F were compared to those attained for similar, known compound 2-[1-(N-phenylamino)-1-(4-hydroxy-3-methoxyphenyl)]methylcyclohexanone (MB-H), whose crystal structure is presented here. Taking into account all experimental and theoretical findings, the structure of MB-F was proposed.

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

DOE PAGES

Zhan, Cheng; Lian, Cheng; Zhang, Yu; ...

2017-04-24

Supercapacitors such as electric double-layer capacitors (EDLCs) and pseudocapacitors are becoming increasingly important in the field of electrical energy storage. Theoretical study of energy storage in EDLCs focuses on solving for the electric double-layer structure in different electrode geometries and electrolyte components, which can be achieved by molecular simulations such as classical molecular dynamics (MD), classical density functional theory (classical DFT), and Monte-Carlo (MC) methods. In recent years, combining first-principles and classical simulations to investigate the carbon-based EDLCs has shed light on the importance of quantum capacitance in graphene-like 2D systems. More recently, the development of joint density functional theorymore » (JDFT) enables self-consistent electronic-structure calculation for an electrode being solvated by an electrolyte. In contrast with the large amount of theoretical and computational effort on EDLCs, theoretical understanding of pseudocapacitance is very limited. In this review, we first introduce popular modeling methods and then focus on several important aspects of EDLCs including nanoconfinement, quantum capacitance, dielectric screening, and novel 2D electrode design; we also briefly touch upon pseudocapactive mechanism in RuO 2. We summarize and conclude with an outlook for the future of materials simulation and design for capacitive energy storage.« less

Solution of AntiSeepage for Mengxi River Based on Numerical Simulation of Unsaturated Seepage

PubMed Central

Ji, Youjun; Zhang, Linzhi; Yue, Jiannan

2014-01-01

Lessening the leakage of surface water can reduce the waste of water resources and ground water pollution. To solve the problem that Mengxi River could not store water enduringly, geology investigation, theoretical analysis, experiment research, and numerical simulation analysis were carried out. Firstly, the seepage mathematical model was established based on unsaturated seepage theory; secondly, the experimental equipment for testing hydraulic conductivity of unsaturated soil was developed to obtain the curve of two-phase flow. The numerical simulation of leakage in natural conditions proves the previous inference and leakage mechanism of river. At last, the seepage control capacities of different impervious materials were compared by numerical simulations. According to the engineering actuality, the impervious material was selected. The impervious measure in this paper has been proved to be effectible by hydrogeological research today. PMID:24707199

Basic Simulation Environment for Highly Customized Connected and Autonomous Vehicle Kinematic Scenarios.

PubMed

Chai, Linguo; Cai, Baigen; ShangGuan, Wei; Wang, Jian; Wang, Huashen

2017-08-23

To enhance the reality of Connected and Autonomous Vehicles (CAVs) kinematic simulation scenarios and to guarantee the accuracy and reliability of the verification, a four-layer CAVs kinematic simulation framework, which is composed with road network layer, vehicle operating layer, uncertainties modelling layer and demonstrating layer, is proposed in this paper. Properties of the intersections are defined to describe the road network. A target position based vehicle position updating method is designed to simulate such vehicle behaviors as lane changing and turning. Vehicle kinematic models are implemented to maintain the status of the vehicles when they are moving towards the target position. Priorities for individual vehicle control are authorized for different layers. Operation mechanisms of CAVs uncertainties, which are defined as position error and communication delay in this paper, are implemented in the simulation to enhance the reality of the simulation. A simulation platform is developed based on the proposed methodology. A comparison of simulated and theoretical vehicle delay has been analyzed to prove the validity and the creditability of the platform. The scenario of rear-end collision avoidance is conducted to verify the uncertainties operating mechanisms, and a slot-based intersections (SIs) control strategy is realized and verified in the simulation platform to show the supports of the platform to CAVs kinematic simulation and verification.

Basic Simulation Environment for Highly Customized Connected and Autonomous Vehicle Kinematic Scenarios

PubMed Central

Chai, Linguo; Cai, Baigen; ShangGuan, Wei; Wang, Jian; Wang, Huashen

2017-01-01

To enhance the reality of Connected and Autonomous Vehicles (CAVs) kinematic simulation scenarios and to guarantee the accuracy and reliability of the verification, a four-layer CAVs kinematic simulation framework, which is composed with road network layer, vehicle operating layer, uncertainties modelling layer and demonstrating layer, is proposed in this paper. Properties of the intersections are defined to describe the road network. A target position based vehicle position updating method is designed to simulate such vehicle behaviors as lane changing and turning. Vehicle kinematic models are implemented to maintain the status of the vehicles when they are moving towards the target position. Priorities for individual vehicle control are authorized for different layers. Operation mechanisms of CAVs uncertainties, which are defined as position error and communication delay in this paper, are implemented in the simulation to enhance the reality of the simulation. A simulation platform is developed based on the proposed methodology. A comparison of simulated and theoretical vehicle delay has been analyzed to prove the validity and the creditability of the platform. The scenario of rear-end collision avoidance is conducted to verify the uncertainties operating mechanisms, and a slot-based intersections (SIs) control strategy is realized and verified in the simulation platform to show the supports of the platform to CAVs kinematic simulation and verification. PMID:28832518

Delay-feedback control strategy for reducing CO2 emission of traffic flow system

NASA Astrophysics Data System (ADS)

Zhang, Li-Dong; Zhu, Wen-Xing

2015-06-01

To study the signal control strategy for reducing traffic emission theoretically, we first presented a kind of discrete traffic flow model with relative speed term based on traditional coupled map car-following model. In the model, the relative speed difference between two successive running cars is incorporated into following vehicle's acceleration running equation. Then we analyzed its stability condition with discrete control system stability theory. Third, we designed a delay-feedback controller to suppress traffic jam and decrease traffic emission based on modern controller theory. Last, numerical simulations are made to support our theoretical results, including the comparison of models' stability analysis, the influence of model type and signal control on CO2 emissions. The results show that the temporal behavior of our model is superior to other models, and the traffic signal controller has good effect on traffic jam suppression and traffic CO2 emission, which fully supports the theoretical conclusions.

Recurrence plots of discrete-time Gaussian stochastic processes

NASA Astrophysics Data System (ADS)

Ramdani, Sofiane; Bouchara, Frédéric; Lagarde, Julien; Lesne, Annick

2016-09-01

We investigate the statistical properties of recurrence plots (RPs) of data generated by discrete-time stationary Gaussian random processes. We analytically derive the theoretical values of the probabilities of occurrence of recurrence points and consecutive recurrence points forming diagonals in the RP, with an embedding dimension equal to 1. These results allow us to obtain theoretical values of three measures: (i) the recurrence rate (REC) (ii) the percent determinism (DET) and (iii) RP-based estimation of the ε-entropy κ(ε) in the sense of correlation entropy. We apply these results to two Gaussian processes, namely first order autoregressive processes and fractional Gaussian noise. For these processes, we simulate a number of realizations and compare the RP-based estimations of the three selected measures to their theoretical values. These comparisons provide useful information on the quality of the estimations, such as the minimum required data length and threshold radius used to construct the RP.

Theoretical impact of simulated workplace-based primary prevention of carpal tunnel syndrome in a French region.

PubMed

Roquelaure, Yves; Fouquet, Natacha; Chazelle, Emilie; Descatha, Alexis; Evanoff, Bradley; Bodin, Julie; Petit, Audrey

2018-04-02

Carpal tunnel syndrome (CTS) is the most common nerve entrapment neuropathy in the working-age population. The reduction of CTS incidence in the workforce is a priority for policy makers due to the human, social and economic costs. To assess the theoretical impact of workplace-based primary interventions designed to reduce exposure to personal and/or work-related risk factors for CTS. Surgical CTS were assessed using regional hospital discharge records for persons aged 20-59 in 2009. Using work-related attributable fractions (AFEs), we estimated the number of work-related CTS (WR-CTS) in high-risk jobs. We simulated three theoretical scenarios of workplace-based primary prevention for jobs at risk: a mono-component work-centered intervention reducing the incidence of WR-CTS arbitrarily by 10% (10%-WI), and multicomponent global interventions reducing the incidence of all surgical CTS by 5% and 10% by targeting personal and work risk factors. A limited proportion of CTS were work-related in the region's population. WR-CTS were concentrated in nine jobs at high risk of CTS, amounting to 1603 [1137-2212] CTS, of which 906 [450-1522] were WR-CTS. The 10%-WI, 5%-GI and 10%-GI hypothetically prevented 90 [46-153], 81 [58-111] and 159 [114-223] CTS, respectively. The 10%-GI had the greatest impact regardless of the job. The impact of the 10%-WI interventions was high only in jobs at highest risk and AFEs (e.g. food industry jobs). The 10%-WI and 5%-GI had a similar impact for moderate-risk jobs (e.g. healthcare jobs). The impact of simulated workplace-based interventions suggests that prevention efforts to reduce exposure to work-related risk factors should focus on high-risk jobs. Reducing CTS rates will also require integrated strategies to reduce personal risk factors, particularly in jobs with low levels of work-related risk of CTS.

Performance evaluation of an agent-based occupancy simulation model

DOE PAGES

Luo, Xuan; Lam, Khee Poh; Chen, Yixing; ...

2017-01-17

Occupancy is an important factor driving building performance. Static and homogeneous occupant schedules, commonly used in building performance simulation, contribute to issues such as performance gaps between simulated and measured energy use in buildings. Stochastic occupancy models have been recently developed and applied to better represent spatial and temporal diversity of occupants in buildings. However, there is very limited evaluation of the usability and accuracy of these models. This study used measured occupancy data from a real office building to evaluate the performance of an agent-based occupancy simulation model: the Occupancy Simulator. The occupancy patterns of various occupant types weremore » first derived from the measured occupant schedule data using statistical analysis. Then the performance of the simulation model was evaluated and verified based on (1) whether the distribution of observed occupancy behavior patterns follows the theoretical ones included in the Occupancy Simulator, and (2) whether the simulator can reproduce a variety of occupancy patterns accurately. Results demonstrated the feasibility of applying the Occupancy Simulator to simulate a range of occupancy presence and movement behaviors for regular types of occupants in office buildings, and to generate stochastic occupant schedules at the room and individual occupant levels for building performance simulation. For future work, model validation is recommended, which includes collecting and using detailed interval occupancy data of all spaces in an office building to validate the simulated occupant schedules from the Occupancy Simulator.« less

Performance evaluation of an agent-based occupancy simulation model

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

Luo, Xuan; Lam, Khee Poh; Chen, Yixing

Occupancy is an important factor driving building performance. Static and homogeneous occupant schedules, commonly used in building performance simulation, contribute to issues such as performance gaps between simulated and measured energy use in buildings. Stochastic occupancy models have been recently developed and applied to better represent spatial and temporal diversity of occupants in buildings. However, there is very limited evaluation of the usability and accuracy of these models. This study used measured occupancy data from a real office building to evaluate the performance of an agent-based occupancy simulation model: the Occupancy Simulator. The occupancy patterns of various occupant types weremore » first derived from the measured occupant schedule data using statistical analysis. Then the performance of the simulation model was evaluated and verified based on (1) whether the distribution of observed occupancy behavior patterns follows the theoretical ones included in the Occupancy Simulator, and (2) whether the simulator can reproduce a variety of occupancy patterns accurately. Results demonstrated the feasibility of applying the Occupancy Simulator to simulate a range of occupancy presence and movement behaviors for regular types of occupants in office buildings, and to generate stochastic occupant schedules at the room and individual occupant levels for building performance simulation. For future work, model validation is recommended, which includes collecting and using detailed interval occupancy data of all spaces in an office building to validate the simulated occupant schedules from the Occupancy Simulator.« less

Toll-Like Receptor-9-Mediated Invasion in Breast Cancer

DTIC Science & Technology

2011-07-01

Molecular Dynamics Simulations. Theoretical structural models were obtained from molecular dynamics simulations using explicit solvation by...with AMBER by MARDIGRAS. The solution structure was then derived by coupling the resulting NMR distance restraints with a molecular dynamic ...Overlay of NMR restrained structure (red) with theoretical molecular dynamic simulated annealing structure (blue). Energetic stability of the 9-mer

Comparing Simulated and Theoretical Sampling Distributions of the U3 Person-Fit Statistic.

ERIC Educational Resources Information Center

Emons, Wilco H. M.; Meijer, Rob R.; Sijtsma, Klaas

2002-01-01

Studied whether the theoretical sampling distribution of the U3 person-fit statistic is in agreement with the simulated sampling distribution under different item response theory models and varying item and test characteristics. Simulation results suggest that the use of standard normal deviates for the standardized version of the U3 statistic may…

Theoretical proposal for determining angular momentum compensation in ferrimagnets

NASA Astrophysics Data System (ADS)

Zhu, Zhifeng; Fong, Xuanyao; Liang, Gengchiau

2018-05-01

This work demonstrates that the magnetization and angular momentum compensation temperatures (TMC and TAMC) in ferrimagnets can be unambiguously determined by performing two sets of temperature-dependent current switching, with the symmetry reversals at TMC and TAMC, respectively. A theoretical model based on the modified Landau-Lifshitz-Bloch equation is developed to systematically study the spin torque effect under different temperatures, and numerical simulations are performed to corroborate our proposal. Furthermore, we demonstrate that the recently reported linear relation between TAMC and TMC can be explained using the Curie-Weiss theory.

Reflection spectra of etched FBGs under the influence of axial contraction and stress-induced index change.

PubMed

Yang, Hang-Zhou; Lim, Kok-Sing; Qiao, Xue-Guang; Chong, Wu-Yi; Cheong, Yew-Ken; Lim, Weng-Hong; Lim, Wei-Sin; Ahmad, Harith

2013-06-17

We present a new theoretical model for the broadband reflection spectra of etched FBGs which includes the effects of axial contraction and stress-induced index change. The reflection spectra of the etched FBGs with several different taper profiles are simulated based on the proposed model. In our observation, decaying exponential profile produces a broadband reflection spectrum with good uniformity over the range of 1540-1560 nm. An etched FBG with similar taper profile is fabricated and the experimental result shows good agreement with the theoretical model.

Theoretical, Experimental, and Computational Evaluation of Disk-Loaded Circular Wave Guides

NASA Technical Reports Server (NTRS)

Wallett, Thomas M.; Qureshi, A. Haq

1994-01-01

A disk-loaded circular wave guide structure and test fixture were fabricated. The dispersion characteristics were found by theoretical analysis, experimental testing, and computer simulation using the codes ARGUS and SOS. Interaction impedances were computed based on the corresponding dispersion characteristics. Finally, an equivalent circuit model for one period of the structure was chosen using equivalent circuit models for cylindrical wave guides of different radii. Optimum values for the discrete capacitors and inductors describing discontinuities between cylindrical wave guides were found using the computer code TOUCHSTONE.

An electrical model of vapor-anode, multitube AMTEC cells[Alkali Metal Thermal to Electric Conversion

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

Tournier, J.M.; El-Genk, M.S.

1998-07-01

A two-dimensional electrical model of vapor-anode, multi-tube AMTEC cells was developed, which included four options of current collector configurations. Simulation results of several cells tested at AFRL showed that electrical losses in the current collector networks and the connecting leads were negligible. The polarization/concentration losses in the TiN electrodes were significant, amounting to 25%--50% of the cell theoretical power, while the contact and BASE ionic losses amounted to less than 16% of the cell theoretical power.

Theoretical analysis of transcranial Hall-effect stimulation based on passive cable model

NASA Astrophysics Data System (ADS)

Yuan, Yi; Li, Xiao-Li

2015-12-01

Transcranial Hall-effect stimulation (THS) is a new stimulation method in which an ultrasonic wave in a static magnetic field generates an electric field in an area of interest such as in the brain to modulate neuronal activities. However, the biophysical basis of simulating the neurons remains unknown. To address this problem, we perform a theoretical analysis based on a passive cable model to investigate the THS mechanism of neurons. Nerve tissues are conductive; an ultrasonic wave can move ions embedded in the tissue in a static magnetic field to generate an electric field (due to Lorentz force). In this study, a simulation model for an ultrasonically induced electric field in a static magnetic field is derived. Then, based on the passive cable model, the analytical solution for the voltage distribution in a nerve tissue is determined. The simulation results showthat THS can generate a voltage to stimulate neurons. Because the THS method possesses a higher spatial resolution and a deeper penetration depth, it shows promise as a tool for treating or rehabilitating neuropsychiatric disorders. Project supported by the National Natural Science Foundation of China (Grant Nos. 61273063 and 61503321), the China Postdoctoral Science Foundation (Grant No. 2013M540215), the Natural Science Foundation of Hebei Province, China (Grant No. F2014203161), and the Youth Research Program of Yanshan University, China (Grant No. 02000134).

Improved pulse laser ranging algorithm based on high speed sampling

NASA Astrophysics Data System (ADS)

Gao, Xuan-yi; Qian, Rui-hai; Zhang, Yan-mei; Li, Huan; Guo, Hai-chao; He, Shi-jie; Guo, Xiao-kang

2016-10-01

Narrow pulse laser ranging achieves long-range target detection using laser pulse with low divergent beams. Pulse laser ranging is widely used in military, industrial, civil, engineering and transportation field. In this paper, an improved narrow pulse laser ranging algorithm is studied based on the high speed sampling. Firstly, theoretical simulation models have been built and analyzed including the laser emission and pulse laser ranging algorithm. An improved pulse ranging algorithm is developed. This new algorithm combines the matched filter algorithm and the constant fraction discrimination (CFD) algorithm. After the algorithm simulation, a laser ranging hardware system is set up to implement the improved algorithm. The laser ranging hardware system includes a laser diode, a laser detector and a high sample rate data logging circuit. Subsequently, using Verilog HDL language, the improved algorithm is implemented in the FPGA chip based on fusion of the matched filter algorithm and the CFD algorithm. Finally, the laser ranging experiment is carried out to test the improved algorithm ranging performance comparing to the matched filter algorithm and the CFD algorithm using the laser ranging hardware system. The test analysis result demonstrates that the laser ranging hardware system realized the high speed processing and high speed sampling data transmission. The algorithm analysis result presents that the improved algorithm achieves 0.3m distance ranging precision. The improved algorithm analysis result meets the expected effect, which is consistent with the theoretical simulation.

A game-theoretical pricing mechanism for multiuser rate allocation for video over WiMAX

NASA Astrophysics Data System (ADS)

Chen, Chao-An; Lo, Chi-Wen; Lin, Chia-Wen; Chen, Yung-Chang

2010-07-01

In multiuser rate allocation in a wireless network, strategic users can bias the rate allocation by misrepresenting their bandwidth demands to a base station, leading to an unfair allocation. Game-theoretical approaches have been proposed to address the unfair allocation problems caused by the strategic users. However, existing approaches rely on a timeconsuming iterative negotiation process. Besides, they cannot completely prevent unfair allocations caused by inconsistent strategic behaviors. To address these problems, we propose a Search Based Pricing Mechanism to reduce the communication time and to capture a user's strategic behavior. Our simulation results show that the proposed method significantly reduce the communication time as well as converges stably to an optimal allocation.

Static and dynamic behavior of a Si/Si0.8Ge0.2/Si heterojunction bipolar transistor using Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Galdin, Sylvie; Dollfus, Philippe; Hesto, Patrice

1994-03-01

A theoretical study of a Si/Si1-xGex/Si heterojunction bipolar transistor using Monte Carlo simulations is reported. The geometry and composition of the emitter-base junction are optimized using one-dimensional simulations with a view to improving electron transport in the base. It is proposed to introduce a thin Si-P spacer layer, between the Si-N emitter and the SiGe-P base, which allows launching hot electrons into the base despite the lack of natural conduction-band discontinuity between Si and strain SiGe. The high-frequency behavior of the complete transistor is then studied using 2D modeling. A method of microwave analysis using small signal Monte Carlo simulations that consists of expanding the terminal currents in Fourier series is presented. A cutoff frequency fT of 68 GHz has been extracted. Finally, the occurrence of a parasitic electron barrier at the collector-base junction is responsible for the fT fall-off at high collector current density. This parasitic barrier is lowered through the influence of the collector potential.

Quantitative comparison between full-spectrum and filter-based imaging in hyperspectral fluorescence microscopy

PubMed Central

GAO, L.; HAGEN, N.; TKACZYK, T.S.

2012-01-01

Summary We implement a filterless illumination scheme on a hyperspectral fluorescence microscope to achieve full-range spectral imaging. The microscope employs polarisation filtering, spatial filtering and spectral unmixing filtering to replace the role of traditional filters. Quantitative comparisons between full-spectrum and filter-based microscopy are provided in the context of signal dynamic range and accuracy of measured fluorophores’ emission spectra. To show potential applications, a five-colour cell immunofluorescence imaging experiment is theoretically simulated. Simulation results indicate that the use of proposed full-spectrum imaging technique may result in three times improvement in signal dynamic range compared to that can be achieved in the filter-based imaging. PMID:22356127

Flow through a very porous obstacle in a shallow channel.

PubMed

Creed, M J; Draper, S; Nishino, T; Borthwick, A G L

2017-04-01

A theoretical model, informed by numerical simulations based on the shallow water equations, is developed to predict the flow passing through and around a uniform porous obstacle in a shallow channel, where background friction is important. This problem is relevant to a number of practical situations, including flow through aquatic vegetation, the performance of arrays of turbines in tidal channels and hydrodynamic forces on offshore structures. To demonstrate this relevance, the theoretical model is used to (i) reinterpret core flow velocities in existing laboratory-based data for an array of emergent cylinders in shallow water emulating aquatic vegetation and (ii) reassess the optimum arrangement of tidal turbines to generate power in a tidal channel. Comparison with laboratory-based data indicates a maximum obstacle resistance (or minimum porosity) for which the present theoretical model is valid. When the obstacle resistance is above this threshold the shallow water equations do not provide an adequate representation of the flow, and the theoretical model over-predicts the core flow passing through the obstacle. The second application of the model confirms that natural bed resistance increases the power extraction potential for a partial tidal fence in a shallow channel and alters the optimum arrangement of turbines within the fence.

Toward Theory-Based Instruction in Scientific Problem Solving.

ERIC Educational Resources Information Center

Heller, Joan I.; And Others

Several empirical and theoretical analyses related to scientific problem-solving are reviewed, including: detailed studies of individuals at different levels of expertise, and computer models simulating some aspects of human information processing during problem solving. Analysis of these studies has revealed many facets about the nature of the…

An Educational Laboratory for Digital Control and Rapid Prototyping of Power Electronic Circuits

ERIC Educational Resources Information Center

Choi, Sanghun; Saeedifard, M.

2012-01-01

This paper describes a new educational power electronics laboratory that was developed primarily to reinforce experimentally the fundamental concepts presented in a power electronics course. The developed laboratory combines theoretical design, simulation studies, digital control, fabrication, and verification of power-electronic circuits based on…

A Survey of Model Evaluation Approaches with a Tutorial on Hierarchical Bayesian Methods

ERIC Educational Resources Information Center

Shiffrin, Richard M.; Lee, Michael D.; Kim, Woojae; Wagenmakers, Eric-Jan

2008-01-01

This article reviews current methods for evaluating models in the cognitive sciences, including theoretically based approaches, such as Bayes factors and minimum description length measures; simulation approaches, including model mimicry evaluations; and practical approaches, such as validation and generalization measures. This article argues…

Effectiveness evaluation of simulative workshops for newly licensed drivers.

PubMed

Rosenbloom, Tova; Eldror, Ehud

2014-02-01

The current study set to examine the effects of simulator use in driving instruction on newly licensed drivers, comparing the road safety knowledge and reported intended behavior, as well as the actual driving performance of new drivers. Participants consisted of 280 newly licensed driver, of which 140 whose drivers license training included additional simulator-based lessons, and 140 drivers whose training precluded simulator-based lessons. All drivers answered questionnaires pertaining to their intended safe driving behaviors (according to Ajzen's (2000) theory of planned behavior), and to their traffic safety knowledge. Of the initial sample, 40 drivers received actual driving performance evaluation by an expert driving instructor, as well as by in-vehicle data recorders (IVDRs). We assumed that safer drivers report safer driving intentions, demonstrate greater traffic safety knowledge, evaluated as safer drivers by the driving instructor, and display lower and stable driving parameters on the IVDRs. We hypothesized that theoretical driving studies combined with practical training on simulators will elevate the safety level of novices driving. Hierarchical regression analyses on driving intentions indicated that drivers who did not receive simulator-based lessons demonstrated safer driving intentions compared to drivers who received simulator-based lessons. This pattern possibly indicating the drivers who received simulator-based lessons felt more confident in their driving abilities compared to drivers who did not receive simulated training. No significant difference was found in traffic safety knowledge, or in the evaluation of the expert driving instructor. IDVR data comparisons indicated drivers who received simulator-based lessons braked more often and were less prone to headway events, suggesting a more responsive driving style. These findings do not point to any significant advantage or disadvantage of the current simulator-based driving training over other driving training methods. Copyright © 2013 Elsevier Ltd. All rights reserved.

Heat transfer optimization for air-mist cooling between a stack of parallel plates

NASA Astrophysics Data System (ADS)

Issa, Roy J.

2010-06-01

A theoretical model is developed to predict the upper limit heat transfer between a stack of parallel plates subject to multiphase cooling by air-mist flow. The model predicts the optimal separation distance between the plates based on the development of the boundary layers for small and large separation distances, and for dilute mist conditions. Simulation results show the optimal separation distance to be strongly dependent on the liquid-to-air mass flow rate loading ratio, and reach a limit for a critical loading. For these dilute spray conditions, complete evaporation of the droplets takes place. Simulation results also show the optimal separation distance decreases with the increase in the mist flow rate. The proposed theoretical model shall lead to a better understanding of the design of fins spacing in heat exchangers where multiphase spray cooling is used.

Use of borated polyethylene to improve low energy response of a prompt gamma based neutron dosimeter

NASA Astrophysics Data System (ADS)

Priyada, P.; Ashwini, U.; Sarkar, P. K.

2016-05-01

The feasibility of using a combined sample of borated polyethylene and normal polyethylene to estimate neutron ambient dose equivalent from measured prompt gamma emissions is investigated theoretically to demonstrate improvements in low energy neutron dose response compared to only polyethylene. Monte Carlo simulations have been carried out using the FLUKA code to calculate the response of boron, hydrogen and carbon prompt gamma emissions to mono energetic neutrons. The weighted least square method is employed to arrive at the best linear combination of these responses that approximates the ICRP fluence to dose conversion coefficients well in the energy range of 10-8 MeV to 14 MeV. The configuration of the combined system is optimized through FLUKA simulations. The proposed method is validated theoretically with five different workplace neutron spectra with satisfactory outcome.

Learning theories and tools for the assessment of core nursing competencies in simulation: A theoretical review.

PubMed

Lavoie, Patrick; Michaud, Cécile; Bélisle, Marilou; Boyer, Louise; Gosselin, Émilie; Grondin, Myrian; Larue, Caroline; Lavoie, Stéphan; Pepin, Jacinthe

2018-02-01

To identify the theories used to explain learning in simulation and to examine how these theories guided the assessment of learning outcomes related to core competencies in undergraduate nursing students. Nurse educators face the challenge of making explicit the outcomes of competency-based education, especially when competencies are conceptualized as holistic and context dependent. Theoretical review. Research papers (N = 182) published between 1999-2015 describing simulation in nursing education. Two members of the research team extracted data from the papers, including theories used to explain how simulation could engender learning and tools used to assess simulation outcomes. Contingency tables were created to examine the associations between theories, outcomes and tools. Some papers (N = 79) did not provide an explicit theory. The 103 remaining papers identified one or more learning or teaching theories; the most frequent were the National League for Nursing/Jeffries Simulation Framework, Kolb's theory of experiential learning and Bandura's social cognitive theory and concept of self-efficacy. Students' perceptions of simulation, knowledge and self-confidence were the most frequently assessed, mainly via scales designed for the study where they were used. Core competencies were mostly assessed with an observational approach. This review highlighted the fact that few studies examined the use of simulation in nursing education through learning theories and via assessment of core competencies. It also identified observational tools used to assess competencies in action, as holistic and context-dependent constructs. © 2017 John Wiley & Sons Ltd.

(I Can't Get No) Saturation: A simulation and guidelines for sample sizes in qualitative research.

PubMed

van Rijnsoever, Frank J

2017-01-01

I explore the sample size in qualitative research that is required to reach theoretical saturation. I conceptualize a population as consisting of sub-populations that contain different types of information sources that hold a number of codes. Theoretical saturation is reached after all the codes in the population have been observed once in the sample. I delineate three different scenarios to sample information sources: "random chance," which is based on probability sampling, "minimal information," which yields at least one new code per sampling step, and "maximum information," which yields the largest number of new codes per sampling step. Next, I use simulations to assess the minimum sample size for each scenario for systematically varying hypothetical populations. I show that theoretical saturation is more dependent on the mean probability of observing codes than on the number of codes in a population. Moreover, the minimal and maximal information scenarios are significantly more efficient than random chance, but yield fewer repetitions per code to validate the findings. I formulate guidelines for purposive sampling and recommend that researchers follow a minimum information scenario.

Contrast Gradient-Based Blood Velocimetry With Computed Tomography: Theory, Simulations, and Proof of Principle in a Dynamic Flow Phantom.

PubMed

Korporaal, Johannes G; Benz, Matthias R; Schindera, Sebastian T; Flohr, Thomas G; Schmidt, Bernhard

2016-01-01

The aim of this study was to introduce a new theoretical framework describing the relationship between the blood velocity, computed tomography (CT) acquisition velocity, and iodine contrast enhancement in CT images, and give a proof of principle of contrast gradient-based blood velocimetry with CT. The time-averaged blood velocity (v(blood)) inside an artery along the axis of rotation (z axis) is described as the mathematical division of a temporal (Hounsfield unit/second) and spatial (Hounsfield unit/centimeter) iodine contrast gradient. From this new theoretical framework, multiple strategies for calculating the time-averaged blood velocity from existing clinical CT scan protocols are derived, and contrast gradient-based blood velocimetry was introduced as a new method that can calculate v(blood) directly from contrast agent gradients and the changes therein. Exemplarily, the behavior of this new method was simulated for image acquisition with an adaptive 4-dimensional spiral mode consisting of repeated spiral acquisitions with alternating scan direction. In a dynamic flow phantom with flow velocities between 5.1 and 21.2 cm/s, the same acquisition mode was used to validate the simulations and give a proof of principle of contrast gradient-based blood velocimetry in a straight cylinder of 2.5 cm diameter, representing the aorta. In general, scanning with the direction of blood flow results in decreased and scanning against the flow in increased temporal contrast agent gradients. Velocity quantification becomes better for low blood and high acquisition speeds because the deviation of the measured contrast agent gradient from the temporal gradient will increase. In the dynamic flow phantom, a modulation of the enhancement curve, and thus alternation of the contrast agent gradients, can be observed for the adaptive 4-dimensional spiral mode and is in agreement with the simulations. The measured flow velocities in the downslopes of the enhancement curves were in good agreement with the expected values, although the accuracy and precision worsened with increasing flow velocities. The new theoretical framework increases the understanding of the relationship between the blood velocity, CT acquisition velocity, and iodine contrast enhancement in CT images, and it interconnects existing blood velocimetry methods with research on transluminary attenuation gradients. With these new insights, novel strategies for CT blood velocimetry, such as the contrast gradient-based method presented in this article, may be developed.

Critical current and linewidth reduction in spin-torque nano-oscillators by delayed self-injection

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

Khalsa, Guru, E-mail: guru.khalsa@nist.gov; Stiles, M. D.; Grollier, J.

2015-06-15

Based on theoretical models, the dynamics of spin-torque nano-oscillators can be substantially modified by re-injecting the emitted signal to the input of the oscillator after some delay. Numerical simulations for vortex magnetic tunnel junctions show that with reasonable parameters this approach can decrease critical currents as much as 25% and linewidths by a factor of 4. Analytical calculations, which agree well with simulations, demonstrate that these results can be generalized to any kind of spin-torque oscillator.

Combining the Finite Element Method with Structural Connectome-based Analysis for Modeling Neurotrauma: Connectome Neurotrauma Mechanics

PubMed Central

Kraft, Reuben H.; Mckee, Phillip Justin; Dagro, Amy M.; Grafton, Scott T.

2012-01-01

This article presents the integration of brain injury biomechanics and graph theoretical analysis of neuronal connections, or connectomics, to form a neurocomputational model that captures spatiotemporal characteristics of trauma. We relate localized mechanical brain damage predicted from biofidelic finite element simulations of the human head subjected to impact with degradation in the structural connectome for a single individual. The finite element model incorporates various length scales into the full head simulations by including anisotropic constitutive laws informed by diffusion tensor imaging. Coupling between the finite element analysis and network-based tools is established through experimentally-based cellular injury thresholds for white matter regions. Once edges are degraded, graph theoretical measures are computed on the “damaged” network. For a frontal impact, the simulations predict that the temporal and occipital regions undergo the most axonal strain and strain rate at short times (less than 24 hrs), which leads to cellular death initiation, which results in damage that shows dependence on angle of impact and underlying microstructure of brain tissue. The monotonic cellular death relationships predict a spatiotemporal change of structural damage. Interestingly, at 96 hrs post-impact, computations predict no network nodes were completely disconnected from the network, despite significant damage to network edges. At early times () network measures of global and local efficiency were degraded little; however, as time increased to 96 hrs the network properties were significantly reduced. In the future, this computational framework could help inform functional networks from physics-based structural brain biomechanics to obtain not only a biomechanics-based understanding of injury, but also neurophysiological insight. PMID:22915997

Virtual Simulations: A Creative, Evidence-Based Approach to Develop and Educate Nurses.

PubMed

Leibold, Nancyruth; Schwarz, Laura

2017-02-01

The use of virtual simulations in nursing is an innovative strategy that is increasing in application. There are several terms related to virtual simulation; although some are used interchangeably, the meanings are not the same. This article presents examples of virtual simulation, virtual worlds, and virtual patients in continuing education, staff development, and academic nursing education. Virtual simulations in nursing use technology to provide safe, as realistic as possible clinical practice for nurses and nursing students. Virtual simulations are useful for learning new skills; practicing a skill that puts content, high-order thinking, and psychomotor elements together; skill competency learning; and assessment for low-volume, high-risk skills. The purpose of this article is to describe the related terms, examples, uses, theoretical frameworks, challenges, and evidence related to virtual simulations in nursing.

Simulation of Ground-Water Flow and Effects of Ground-Water Irrigation on Base Flow in the Elkhorn and Loup River Basins, Nebraska

USGS Publications Warehouse

Peterson, Steven M.; Stanton, Jennifer S.; Saunders, Amanda T.; Bradley, Jesse R.

2008-01-01

Irrigated agriculture is vital to the livelihood of communities in the Elkhorn and Loup River Basins in Nebraska, and ground water is used to irrigate most of the cropland. Concerns about the sustainability of ground-water and surface-water resources have prompted State and regional agencies to evaluate the cumulative effects of ground-water irrigation in this area. To facilitate understanding of the effects of ground-water irrigation, a numerical computer model was developed to simulate ground-water flow and assess the effects of ground-water irrigation (including ground-water withdrawals, hereinafter referred to as pumpage, and enhanced recharge) on stream base flow. The study area covers approximately 30,800 square miles, and includes the Elkhorn River Basin upstream from Norfolk, Nebraska, and the Loup River Basin upstream from Columbus, Nebraska. The water-table aquifer consists of Quaternary-age sands and gravels and Tertiary-age silts, sands, and gravels. The simulation was constructed using one layer with 2-mile by 2-mile cell size. Simulations were constructed to represent the ground-water system before 1940 and from 1940 through 2005, and to simulate hypothetical conditions from 2006 through 2045 or 2055. The first simulation represents steady-state conditions of the system before anthropogenic effects, and then simulates the effects of early surface-water development activities and recharge of water leaking from canals during 1895 to 1940. The first simulation ends at 1940 because before that time, very little pumpage for irrigation occurred, but after that time it became increasingly commonplace. The pre-1940 simulation was calibrated against measured water levels and estimated long-term base flow, and the 1940 through 2005 simulation was calibrated against measured water-level changes and estimated long-term base flow. The calibrated 1940 through 2005 simulation was used as the basis for analyzing hypothetical scenarios to evaluate the effects of ground-water irrigation on stream base flow for 1940 through 2005 and for 2006 through 2045. Simulated base flows were compared for scenarios that alternately did or did not include a representation of the effects of ground-water irrigation. The difference between simulated base flows for the two scenarios represents the predicted effects of ground-water irrigation on base flow. Comparison of base flows between simulations with ground-water irrigation and no ground-water irrigation indicated that ground-water irrigation has cumulatively reduced streamflows from 1940 through 2005 by 888,000 acre-feet in the Elkhorn River Basin and by 2,273,000 acre-feet in the Loup River Basin. Generally, predicted cumulative effects of ground-water irrigation on base flow were 5 to 10 times larger from 2006 through 2045 than from 1940 through 2005, and were 7,678,000 acre-feet for the Elkhorn River Basin and 14,784,000 acre-feet for the Loup River Basin. The calibrated simulation also was used to estimate base-flow depletion as a percentage of pumping volumes for a 50-year future time period, because base-flow depletion percentages are used to guide the placement of management boundaries in Nebraska. Mapped results of the base-flow depletion analysis conducted for most of the interior of the study area indicated that pumpage of one additional theoretical well simulated for a future 50-year period generally would result in more than 80 percent depletion when it was located close to the stream, except in areas where depletion was partly offset by reduced ground-water discharge to evapotranspiration in wetland areas. In many areas, depletion for the 50-year future period composed greater than 10 percent of the pumped water volume for theoretical wells placed less than 7 or 8 miles from the stream, though considerable variations existed because of the heterogeneity of the natural system represented in the simulation. For a few streams, predicted future simulated base flows dec

Mode-coupling theoretical analysis of transport and relaxation properties of liquid dimethylimidazolium chloride

NASA Astrophysics Data System (ADS)

Yamaguchi, T.; Koda, S.

2010-03-01

The mode-coupling theory for molecular liquids based on the interaction-site model is applied to a representative molecular ionic liquid, dimethylimidazolium chloride, and dynamic properties such as shear viscosity, self-diffusion coefficients, reorientational relaxation time, electric conductivity, and dielectric relaxation spectrum are analyzed. Molecular dynamics (MD) simulation is also performed on the same system for comparison. The theory captures the characteristics of the dynamics of the ionic liquid qualitatively, although theoretical relaxation times are several times larger than those from the MD simulation. Large relaxations are found in the 100 MHz region in the dispersion of the shear viscosity and the dielectric relaxation, in harmony with various experiments. The relaxations of the self-diffusion coefficients are also found in the same frequency region. The dielectric relaxation spectrum is divided into the contributions of the translational and reorientational modes, and it is demonstrated that the relaxation in the 100 MHz region mainly stems from the translational modes. The zero-frequency electric conductivity is close to the value predicted by the Nernst-Einstein equation in both MD simulation and theoretical calculation. However, the frequency dependence of the electric conductivity is different from those of self-diffusion coefficients in that the former is smaller than the latter in the gigahertz-terahertz region, which is compensated by the smaller dispersion of the former in the 100 MHz region. The analysis of the theoretical calculation shows that the difference in their frequency dependence is due to the different contribution of the short- and long-range liquid structures.

Cross-Milieu Terrorist Collaboration: Using Game Theory to Assess the Risk of a Novel Threat.

PubMed

Ackerman, Gary A; Zhuang, Jun; Weerasuriya, Sitara

2017-02-01

This article uses a game-theoretic approach to analyze the risk of cross-milieu terrorist collaboration-the possibility that, despite marked ideological differences, extremist groups from very different milieus might align to a degree where operational collaboration against Western societies becomes possible. Based upon theoretical insights drawn from a variety of literatures, a bargaining model is constructed that reflects the various benefits and costs for terrorists' collaboration across ideological milieus. Analyzed in both sequential and simultaneous decision-making contexts and through numerical simulations, the model confirms several theoretical arguments. The most important of these is that although likely to be quite rare, successful collaboration across terrorist milieus is indeed feasible in certain circumstances. The model also highlights several structural elements that might play a larger role than previously recognized in the collaboration decision, including that the prospect of nonmaterial gains (amplification of terror and reputational boost) plays at least as important a role in the decision to collaborate as potential increased capabilities does. Numerical simulation further suggests that prospects for successful collaboration over most scenarios (including operational) increase when a large, effective Islamist terrorist organization initiates collaboration with a smaller right-wing group, as compared with the other scenarios considered. Although the small number of historical cases precludes robust statistical validation, the simulation results are supported by existing empirical evidence of collaboration between Islamists and right- or left-wing extremists. The game-theoretic approach, therefore, provides guidance regarding the circumstances under which such an unholy alliance of violent actors is likely to succeed. © 2016 Society for Risk Analysis.

Asthma management simulation for children: translating theory, methods, and strategies to effect behavior change.

PubMed

Shegog, Ross; Bartholomew, L Kay; Gold, Robert S; Pierrel, Elaine; Parcel, Guy S; Sockrider, Marianna M; Czyzewski, Danita I; Fernandez, Maria E; Berlin, Nina J; Abramson, Stuart

2006-01-01

Translating behavioral theories, models, and strategies to guide the development and structure of computer-based health applications is well recognized, although a continued challenge for program developers. A stepped approach to translate behavioral theory in the design of simulations to teach chronic disease management to children is described. This includes the translation steps to: 1) define target behaviors and their determinants, 2) identify theoretical methods to optimize behavioral change, and 3) choose educational strategies to effectively apply these methods and combine these into a cohesive computer-based simulation for health education. Asthma is used to exemplify a chronic health management problem and a computer-based asthma management simulation (Watch, Discover, Think and Act) that has been evaluated and shown to effect asthma self-management in children is used to exemplify the application of theory to practice. Impact and outcome evaluation studies have indicated the effectiveness of these steps in providing increased rigor and accountability, suggesting their utility for educators and developers seeking to apply simulations to enhance self-management behaviors in patients.

Perturbation theory and numerical modelling of weakly and moderately nonlinear incompressible Richtmyer-Meshkov instability

NASA Astrophysics Data System (ADS)

Herrmann, M.; Velikovich, A. L.; Abarzhi, S. I.

2014-10-01

A study of incompressible two-dimensional Richtmyer-Meshkov instability by means of high-order Eulerian perturbation theory and numerical simulations is reported. Nonlinear corrections to Richtmyer's impulsive formula for the bubble and spike growth rates have been calculated analytically for arbitrary Atwood number and an explicit formula has been obtained for it in the Boussinesq limit. Conditions for early-time acceleration and deceleration of the bubble and the spike have been derived. In our simulations we have solved 2D unsteady Navier-Stokes equations for immiscible incompressible fluids using the finite volume fractional step flow solver NGA developed by, coupled to the level set based interface solver LIT,. The impact of small amounts of viscosity and surface tension on the RMI flow dynamics is studied numerically. Simulation results are compared to the theory to demonstrate successful code verification and highlight the influence of the theory's ideal inviscid flow assumption. Theoretical time histories of the interface curvature at the bubble and spike tip and the profiles of vertical and horizontal velocities have been favorably compared to simulation results, which converge to the theoretical predictions as the Reynolds and Weber numbers are increased. Work supported by the US DOE/NNSA.

Explicit symplectic algorithms based on generating functions for relativistic charged particle dynamics in time-dependent electromagnetic field

NASA Astrophysics Data System (ADS)

Zhang, Ruili; Wang, Yulei; He, Yang; Xiao, Jianyuan; Liu, Jian; Qin, Hong; Tang, Yifa

2018-02-01

Relativistic dynamics of a charged particle in time-dependent electromagnetic fields has theoretical significance and a wide range of applications. The numerical simulation of relativistic dynamics is often multi-scale and requires accurate long-term numerical simulations. Therefore, explicit symplectic algorithms are much more preferable than non-symplectic methods and implicit symplectic algorithms. In this paper, we employ the proper time and express the Hamiltonian as the sum of exactly solvable terms and product-separable terms in space-time coordinates. Then, we give the explicit symplectic algorithms based on the generating functions of orders 2 and 3 for relativistic dynamics of a charged particle. The methodology is not new, which has been applied to non-relativistic dynamics of charged particles, but the algorithm for relativistic dynamics has much significance in practical simulations, such as the secular simulation of runaway electrons in tokamaks.

Multiscale stochastic simulations for tensile testing of nanotube-based macroscopic cables.

PubMed

Pugno, Nicola M; Bosia, Federico; Carpinteri, Alberto

2008-08-01

Thousands of multiscale stochastic simulations are carried out in order to perform the first in-silico tensile tests of carbon nanotube (CNT)-based macroscopic cables with varying length. The longest treated cable is the space-elevator megacable but more realistic shorter cables are also considered in this bottom-up investigation. Different sizes, shapes, and concentrations of defects are simulated, resulting in cable macrostrengths not larger than approximately 10 GPa, which is much smaller than the theoretical nanotube strength (approximately 100 GPa). No best-fit parameters are present in the multiscale simulations: the input at level 1 is directly estimated from nanotensile tests of CNTs, whereas its output is considered as the input for the level 2, and so on up to level 5, corresponding to the megacable. Thus, five hierarchical levels are used to span lengths from that of a single nanotube (approximately 100 nm) to that of the space-elevator megacable (approximately 100 Mm).

Characterization of protein-folding pathways by reduced-space modeling.

PubMed

Kmiecik, Sebastian; Kolinski, Andrzej

2007-07-24

Ab initio simulations of the folding pathways are currently limited to very small proteins. For larger proteins, some approximations or simplifications in protein models need to be introduced. Protein folding and unfolding are among the basic processes in the cell and are very difficult to characterize in detail by experiment or simulation. Chymotrypsin inhibitor 2 (CI2) and barnase are probably the best characterized experimentally in this respect. For these model systems, initial folding stages were simulated by using CA-CB-side chain (CABS), a reduced-space protein-modeling tool. CABS employs knowledge-based potentials that proved to be very successful in protein structure prediction. With the use of isothermal Monte Carlo (MC) dynamics, initiation sites with a residual structure and weak tertiary interactions were identified. Such structures are essential for the initiation of the folding process through a sequential reduction of the protein conformational space, overcoming the Levinthal paradox in this manner. Furthermore, nucleation sites that initiate a tertiary interactions network were located. The MC simulations correspond perfectly to the results of experimental and theoretical research and bring insights into CI2 folding mechanism: unambiguous sequence of folding events was reported as well as cooperative substructures compatible with those obtained in recent molecular dynamics unfolding studies. The correspondence between the simulation and experiment shows that knowledge-based potentials are not only useful in protein structure predictions but are also capable of reproducing the folding pathways. Thus, the results of this work significantly extend the applicability range of reduced models in the theoretical study of proteins.

Optical 1's and 2's complement devices using lithium-niobate-based waveguide

NASA Astrophysics Data System (ADS)

Pal, Amrindra; Kumar, Santosh; Sharma, Sandeep

2016-12-01

Optical 1's and 2's complement devices are proposed with the help of lithium-niobate-based Mach-Zehnder interferometers. It has a powerful capability of switching an optical signal from one port to the other port with the help of an electrical control signal. The paper includes the optical conversion scheme using sets of optical switches. 2's complement is common in computer systems and is used in binary subtraction and logical manipulation. The operation of the circuits is studied theoretically and analyzed through numerical simulations. The truth table of these complement methods is verified with the beam propagation method and MATLAB® simulation results.

The characteristics of grating structure in magnetic field measurements based on polarization properties of fiber gratings

NASA Astrophysics Data System (ADS)

Su, Yang; Peng, Hui; Feng, Kui; Li, Yu-quan

2009-11-01

In this paper the characteristics of grating structure in magnetic field measurements based on differential group delay of fiber gratings are analyzed. Theoretical simulations are realized using the coupled-mode theory and transfer matrix method. The effects of grating parameters of uniform Bragg grating on measurement range and sensitivity are analyzed. The impacts of chirped, phase-shifted and apodized gratings on DGD peak values are also monitored. FBG transmitted spectrums and DGD spectrums are recorded by means of an optical vector analyzer (OVA). Both the simulations and experiments demonstrate that the phase-shifted gratings can obviously improve the sensitivity.

Speckle phase near random surfaces

NASA Astrophysics Data System (ADS)

Chen, Xiaoyi; Cheng, Chuanfu; An, Guoqiang; Han, Yujing; Rong, Zhenyu; Zhang, Li; Zhang, Meina

2018-03-01

Based on Kirchhoff approximation theory, the speckle phase near random surfaces with different roughness is numerically simulated. As expected, the properties of the speckle phase near the random surfaces are different from that in far field. In addition, as scattering distances and roughness increase, the average fluctuations of the speckle phase become larger. Unusually, the speckle phase is somewhat similar to the corresponding surface topography. We have performed experiments to verify the theoretical simulation results. Studies in this paper contribute to understanding the evolution of speckle phase near a random surface and provide a possible way to identify a random surface structure based on its speckle phase.

Information Theoretic Evaluation of a Noiseband-Based Cochlear Implant Simulator

PubMed Central

Aguiar, Daniel E.; Taylor, N. Ellen; Li, Jing; Gazanfari, Daniel K.; Talavage, Thomas M.; Laflen, J. Brandon; Neuberger, Heidi; Svirsky, Mario A.

2015-01-01

Noise-band vocoders are often used to simulate the signal processing algorithms used in cochlear implants (CIs), producing acoustic stimuli that may be presented to normal hearing (NH) subjects. Such evaluations may obviate the heterogeneity of CI user populations, achieving greater experimental control than when testing on CI subjects. However, it remains an open question whether advancements in algorithms developed on NH subjects using a simulator will necessarily improve performance in CI users. This study assessed the similarity in vowel identification of CI subjects and NH subjects using an 8-channel noise-band vocoder simulator configured to match input and output frequencies or to mimic output after a basalward shift of input frequencies. Under each stimulus condition, NH subjects performed the task both with and without feedback/training. Similarity of NH subjects to CI users was evaluated using correct identification rates and information theoretic approaches. Feedback/training produced higher rates of correct identification, as expected, but also resulted in error patterns that were closer to those of the CI users. Further evaluation remains necessary to determine how patterns of confusion at the token level are affected by the various parameters in CI simulators, providing insight into how a true CI simulation may be developed to facilitate more rapid prototyping and testing of novel CI signal processing and electrical stimulation strategies. PMID:26409068

Large scale atomistic simulation of single-layer graphene growth on Ni(111) surface: molecular dynamics simulation based on a new generation of carbon-metal potential

NASA Astrophysics Data System (ADS)

Xu, Ziwei; Yan, Tianying; Liu, Guiwu; Qiao, Guanjun; Ding, Feng

2015-12-01

To explore the mechanism of graphene chemical vapor deposition (CVD) growth on a catalyst surface, a molecular dynamics (MD) simulation of carbon atom self-assembly on a Ni(111) surface based on a well-designed empirical reactive bond order potential was performed. We simulated single layer graphene with recorded size (up to 300 atoms per super-cell) and reasonably good quality by MD trajectories up to 15 ns. Detailed processes of graphene CVD growth, such as carbon atom dissolution and precipitation, formation of carbon chains of various lengths, polygons and small graphene domains were observed during the initial process of the MD simulation. The atomistic processes of typical defect healing, such as the transformation from a pentagon into a hexagon and from a pentagon-heptagon pair (5|7) to two adjacent hexagons (6|6), were revealed as well. The study also showed that higher temperature and longer annealing time are essential to form high quality graphene layers, which is in agreement with experimental reports and previous theoretical results.To explore the mechanism of graphene chemical vapor deposition (CVD) growth on a catalyst surface, a molecular dynamics (MD) simulation of carbon atom self-assembly on a Ni(111) surface based on a well-designed empirical reactive bond order potential was performed. We simulated single layer graphene with recorded size (up to 300 atoms per super-cell) and reasonably good quality by MD trajectories up to 15 ns. Detailed processes of graphene CVD growth, such as carbon atom dissolution and precipitation, formation of carbon chains of various lengths, polygons and small graphene domains were observed during the initial process of the MD simulation. The atomistic processes of typical defect healing, such as the transformation from a pentagon into a hexagon and from a pentagon-heptagon pair (5|7) to two adjacent hexagons (6|6), were revealed as well. The study also showed that higher temperature and longer annealing time are essential to form high quality graphene layers, which is in agreement with experimental reports and previous theoretical results. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr06016h

CAE "FOCUS" for modelling and simulating electron optics systems: development and application

NASA Astrophysics Data System (ADS)

Trubitsyn, Andrey; Grachev, Evgeny; Gurov, Victor; Bochkov, Ilya; Bochkov, Victor

2017-02-01

Electron optics is a theoretical base of scientific instrument engineering. Mathematical simulation of occurring processes is a base for contemporary design of complicated devices of the electron optics. Problems of the numerical mathematical simulation are effectively solved by CAE system means. CAE "FOCUS" developed by the authors includes fast and accurate methods: boundary element method (BEM) for the electric field calculation, Runge-Kutta- Fieghlberg method for the charged particle trajectory computation controlling an accuracy of calculations, original methods for search of terms for the angular and time-of-flight focusing. CAE "FOCUS" is organized as a collection of modules each of which solves an independent (sub) task. A range of physical and analytical devices, in particular a microfocus X-ray tube of high power, has been developed using this soft.

Propagation of polarized light through textile material.

PubMed

Peng, Bo; Ding, Tianhuai; Wang, Peng

2012-09-10

In this paper a detailed investigation, based on simulations and experiments of polarized light propagation through textile material, is presented. The fibers in textile material are generally anisotropic with axisymmetric structure. The formalism of anisotropic fiber scattering (AFS) at oblique incidence is first deduced and then, based on this formalism and considered multiscattering, a polarization-dependent Monte Carlo method is employed to simulate the propagation of polarized light in textile material. Taking cotton fiber assemblies as samples, the forward-scattering Mueller matrices are calculated theoretically through the AFS-based simulations and measured experimentally by an improved Mueller matrix polarimeter. Their variations according to sample thickness are discussed primarily. With these matrices polar-decomposed, a further discussion on the optical polarization properties of cotton fiber assemblies (i.e., depolarization Δ, diattenuation D, optical rotation ψ and linear retardance δ) versus the thickness is held. Simultaneously, a meaningful comparison of both the matrices and their polar decomposition, generated from the simulations based on isotropic fiber scattering (IFS), with those simulated based on AFS is made. Results show that the IFS-derived values are strikingly different from those that are AFS-derived due to ignoring the fiber anisotropy. Furthermore, all the AFS-derived results are perfectly consistent with those obtained experimentally, which suggests that the Monte Carlo simulation based on AFS has potential applications for light scattering and propagation in textile material.

Determination of mixed mode (I/II) SIFs of cracked orthotropic materials

NASA Astrophysics Data System (ADS)

Chakraborty, D.; Chakraborty, Debaleena; Murthy, K. S. R. K.

2018-05-01

Strain gage techniques have been successfully but sparsely used for the determination of stress intensity factors (SIFs) of orthotropic materials. For mode I cases, few works have been reported on the strain gage based determination of mode I SIF of orthotropic materials. However, for mixed mode (I/II) cases, neither a theoretical development of a strain gage based technique nor any recommended guidelines for minimum number of strain gages and their locations were reported in the literature for determination of mixed mode SIFs. The authors for the first time came up with a theoretical proposition to successfully use strain gages for determination of mixed mode SIFs of orthotropic materials [1]. Based on these formulations, the present paper discusses a finite element (FE) based numerical simulation of the proposed strain gage technique employing [902/0]10S carbon-epoxy laminates with a slant edge crack. An FE based procedure has also been presented for determination of the optimal radial locations of the strain gages apriori to actual experiments. To substantiate the efficacy of the proposed technique, numerical simulations for strain gage based determination of mixed mode SIFs have been conducted. Results show that it is possible to accurately determine the mixed mode SIFs of orthotropic laminates when the strain gages are placed within the optimal radial locations estimated using the present formulation.

Analysis of mixed model in gear transmission based on ADAMS

NASA Astrophysics Data System (ADS)

Li, Xiufeng; Wang, Yabin

2012-09-01

The traditional method of mechanical gear driving simulation includes gear pair method and solid to solid contact method. The former has higher solving efficiency but lower results accuracy; the latter usually obtains higher precision of results while the calculation process is complex, also it is not easy to converge. Currently, most of the researches are focused on the description of geometric models and the definition of boundary conditions. However, none of them can solve the problems fundamentally. To improve the simulation efficiency while ensure the results with high accuracy, a mixed model method which uses gear tooth profiles to take the place of the solid gear to simulate gear movement is presented under these circumstances. In the process of modeling, build the solid models of the mechanism in the SolidWorks firstly; Then collect the point coordinates of outline curves of the gear using SolidWorks API and create fit curves in Adams based on the point coordinates; Next, adjust the position of those fitting curves according to the position of the contact area; Finally, define the loading conditions, boundary conditions and simulation parameters. The method provides gear shape information by tooth profile curves; simulates the mesh process through tooth profile curve to curve contact and offer mass as well as inertia data via solid gear models. This simulation process combines the two models to complete the gear driving analysis. In order to verify the validity of the method presented, both theoretical derivation and numerical simulation on a runaway escapement are conducted. The results show that the computational efficiency of the mixed model method is 1.4 times over the traditional method which contains solid to solid contact. Meanwhile, the simulation results are more closely to theoretical calculations. Consequently, mixed model method has a high application value regarding to the study of the dynamics of gear mechanism.

Comparison of Coarse-Grained Approaches in Predicting Polymer Nanocomposite Phase Behavior

DOE PAGES

Koski, Jason P.; Ferrier, Robert C.; Krook, Nadia M.; ...

2017-11-02

Because of the considerable parameter space, efficient theoretical and simulation methods are required to predict the morphology and guide experiments in polymer nanocomposites (PNCs). Unfortunately, theoretical and simulation methods are restricted in their ability to accurately map to experiments based on necessary approximations and numerical limitations. In this study, we provide direct comparisons of two recently developed coarse-grained approaches for modeling polymer nanocomposites (PNCs): polymer nanocomposite field theory (PNC-FT) and dynamic mean-field theory (DMFT). These methods are uniquely suited to efficiently capture mesoscale phase behavior of PNCs in comparison to other theoretical and simulation frameworks. We demonstrate the ability ofmore » both methods to capture macrophase separation and describe the thermodynamics of PNCs. We systematically test how the nanoparticle morphology in PNCs is affected by a uniform probability distribution of grafting sites, common in field-based methods, versus random discrete grafting sites on the nanoparticle surface. We also analyze the accuracy of the mean-field approximation in capturing the phase behavior of PNCs. Moreover, the DMFT method introduces the ability to describe nonequilibrium phase behavior while the PNC-FT method is strictly an equilibrium method. With the DMFT method we are able to show the evolution of nonequilibrium states toward their equilibrium state and a qualitative assessment of the dynamics in these systems. These simulations are compared to experiments consisting of polystyrene grafted gold nanorods in a poly(methyl methacrylate) matrix to ensure the model gives results that qualitatively agree with the experiments. This study reveals that nanoparticles in a relatively high matrix molecular weight are trapped in a nonequilibrium state and demonstrates the utility of the DMFT framework in capturing nonequilibrium phase behavior of PNCs. In conclusion, both the PNC-FT and DMFT framework are promising methods to describe the thermodynamic and nonequilibrium phase behavior of PNCs.« less

Comparison of Coarse-Grained Approaches in Predicting Polymer Nanocomposite Phase Behavior

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

Koski, Jason P.; Ferrier, Robert C.; Krook, Nadia M.

Because of the considerable parameter space, efficient theoretical and simulation methods are required to predict the morphology and guide experiments in polymer nanocomposites (PNCs). Unfortunately, theoretical and simulation methods are restricted in their ability to accurately map to experiments based on necessary approximations and numerical limitations. In this study, we provide direct comparisons of two recently developed coarse-grained approaches for modeling polymer nanocomposites (PNCs): polymer nanocomposite field theory (PNC-FT) and dynamic mean-field theory (DMFT). These methods are uniquely suited to efficiently capture mesoscale phase behavior of PNCs in comparison to other theoretical and simulation frameworks. We demonstrate the ability ofmore » both methods to capture macrophase separation and describe the thermodynamics of PNCs. We systematically test how the nanoparticle morphology in PNCs is affected by a uniform probability distribution of grafting sites, common in field-based methods, versus random discrete grafting sites on the nanoparticle surface. We also analyze the accuracy of the mean-field approximation in capturing the phase behavior of PNCs. Moreover, the DMFT method introduces the ability to describe nonequilibrium phase behavior while the PNC-FT method is strictly an equilibrium method. With the DMFT method we are able to show the evolution of nonequilibrium states toward their equilibrium state and a qualitative assessment of the dynamics in these systems. These simulations are compared to experiments consisting of polystyrene grafted gold nanorods in a poly(methyl methacrylate) matrix to ensure the model gives results that qualitatively agree with the experiments. This study reveals that nanoparticles in a relatively high matrix molecular weight are trapped in a nonequilibrium state and demonstrates the utility of the DMFT framework in capturing nonequilibrium phase behavior of PNCs. In conclusion, both the PNC-FT and DMFT framework are promising methods to describe the thermodynamic and nonequilibrium phase behavior of PNCs.« less

The Hugoniot adiabat of crystalline copper based on molecular dynamics simulation and semiempirical equation of state

NASA Astrophysics Data System (ADS)

Gubin, S. A.; Maklashova, I. V.; Mel'nikov, I. N.

2018-01-01

The molecular dynamics (MD) method was used for prediction of properties of copper under shock-wave compression and clarification of the melting region of crystal copper. The embedded atom potential was used for the interatomic interaction. Parameters of Hugonoit adiabats of solid and liquid phases of copper calculated by the semiempirical Grüneisen equation of state are consistent with the results of MD simulations and experimental data. MD simulation allows to visualize the structure of cooper on the atomistic level. The analysis of the radial distribution function and the standard deviation by MD modeling allows to predict the melting area behind the shock wave front. These MD simulation data are required to verify the wide-range equation of state of metals. The melting parameters of copper based on MD simulations and semiempirical equations of state are consistent with experimental and theoretical data, including the region of the melting point of copper.

Air-Parcel Residence Times Within Forest Canopies

NASA Astrophysics Data System (ADS)

Gerken, Tobias; Chamecki, Marcelo; Fuentes, Jose D.

2017-10-01

We present a theoretical model, based on a simple model of turbulent diffusion and first-order chemical kinetics, to determine air-parcel residence times and the out-of-canopy export of reactive gases emitted within forest canopies under neutral conditions. Theoretical predictions of the air-parcel residence time are compared to values derived from large-eddy simulation for a range of canopy architectures and turbulence levels under neutral stratification. Median air-parcel residence times range from a few sec in the upper canopy to approximately 30 min near the ground and the distribution of residence times is skewed towards longer times in the lower canopy. While the predicted probability density functions from the theoretical model and large-eddy simulation are in good agreement with each other, the theoretical model requires only information on canopy height and eddy diffusivities inside the canopy. The eddy-diffusivity model developed additionally requires the friction velocity at canopy top and a parametrized profile of the standard deviation of vertical velocity. The theoretical model of air-parcel residence times is extended to include first-order chemical reactions over a range of of Damköhler numbers ( Da) characteristic of plant-emitted hydrocarbons. The resulting out-of-canopy export fractions range from near 1 for Da =10^{-3} to less than 0.3 at Da = 10. These results highlight the necessity for dense and tall forests to include the impacts of air-parcel residence times when calculating the out-of-canopy export fraction for reactive trace gases.

Knowledge-Based Replanning System.

DTIC Science & Technology

1987-05-01

appeared to be making significant progress. Theoretical linguistics pulled itself together in the late 1970s and early 1980s, and more and more Al...Richard, "Achievingv Several GoalIS SimuL1tan1C0ulvj\\. Artiti:1al 1111CIic~ Center, Technical Note 107, SRI Project 2245, JlyI 19-5. - 77 - ~ k I

Tidal disruption of Periodic Comet Shoemaker-Levy 9 and a constraint on its mean density

NASA Technical Reports Server (NTRS)

Boss, Alan P.

1994-01-01

The apparent tidal disruption of Periodic Comet Shoemaker-Levy 9 (1993e) during a close encounter within approximately 1.62 planetary radii of Jupiter can be used along with theoretical models of tidal disruption to place an upper bound on the density of the predisruption body. Depending on the theoretical model used, these upper bounds range from rho(sub c) less than 0.702 +/- 0.080 g/cu cm for a simple analytical model calibrated by numerical smoothed particle hydrodynamics (SPH) simulations to rho(sub c) less than 1.50 +/- 0.17 g/cu cm for a detailed semianalytical model. The quoted uncertainties stem from an assumed uncertainty in the perijove radius. However, the uncertainty introduced by the different theoretical models is the major source of error; this uncertainty could be eliminated by future SPH simulations specialized to cometary disruptions, including the effects of initially prolate, spinning comets. If the SPH-based upper bound turns out to be most appropriate, it would be consistent with the predisruption body being a comet with a relatively low density and porous structure, as has been asserted previously based on observations of cometary outgassing. Regardless of which upper bound is preferable, the models all agree that the predisruption body could not have been a relatively high-density body, such as an asteroid with rho approximately = 2 g/cu cm.

Monolayer Adsorption of Ar and Kr on Graphite: Theoretical Isotherms and Spreading Pressures

PubMed

Mulero; Cuadros

1997-02-01

The validity of analytical equations for two-dimensional fluids in the prediction of monolayer adsorption isotherms and spreading pressures of rare gases on graphite is analyzed. The statistical mechanical theory of Steele is used to relate the properties of the adsorbed and two-dimensional fluids. In such theory the model of graphite is a perfectly flat surface, which means that only the first order contribution of the fluid-solid interactions are taken into account. Two analytical equations for two-dimensional Lennard-Jones fluids are used: one proposed by Reddy-O'Shea, based in the fit on pressure and potential energy computer simulated results, and other proposed by Cuadros-Mulero, based in the fit of the Helmholtz free energy calculated from computer simulated results of the radial distribution function. The theoretical results are compared with experimental results of Constabaris et al. (J. Chem. Phys. 37, 915 (1962)) for Ar and of Putnam and Fort (J. Phys. Chem. 79, 459 (1975)) for Kr. Good agreement is found using both equations in both cases.

Grand Canonical adaptive resolution simulation for molecules with electrons: A theoretical framework based on physical consistency

NASA Astrophysics Data System (ADS)

Delle Site, Luigi

2018-01-01

A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic properties of the quantum region are calculated at constant electronic chemical potential equal to that of the corresponding (large) bulk system treated at full quantum level. Instead, the exchange of molecules between the quantum region and the classical environment occurs at the chemical potential of the macroscopic thermodynamic conditions. The Grand Canonical Adaptive Resolution Scheme is proposed for the treatment of the classical environment; such an approach can treat the exchange of molecules according to first principles of statistical mechanics and thermodynamic. The overall scheme is build on the basis of physical consistency, with the corresponding definition of numerical criteria of control of the approximations implied by the coupling. Given the wide range of expertise required, this work has the intention of providing guiding principles for the construction of a well founded computational protocol for actual multiscale simulations from the electronic to the mesoscopic scale.

A Rationally Designed, General Strategy for Membrane Orientation of Photoinduced Electron Transfer-Based Voltage-Sensitive Dyes.

PubMed

Kulkarni, Rishikesh U; Yin, Hang; Pourmandi, Narges; James, Feroz; Adil, Maroof M; Schaffer, David V; Wang, Yi; Miller, Evan W

2017-02-17

Voltage imaging with fluorescent dyes offers promise for interrogating the complex roles of membrane potential in coordinating the activity of neurons in the brain. Yet, low sensitivity often limits the broad applicability of optical voltage indicators. In this paper, we use molecular dynamics (MD) simulations to guide the design of new, ultrasensitive fluorescent voltage indicators that use photoinduced electron transfer (PeT) as a voltage-sensing switch. MD simulations predict an approximately 16% increase in voltage sensitivity resulting purely from improved alignment of dye with the membrane. We confirm this theoretical finding by synthesizing 9 new voltage-sensitive (VoltageFluor, or VF) dyes and establishing that all of them display the expected improvement of approximately 19%. This synergistic outworking of theory and experiment enabled computational and theoretical estimation of VF dye orientation in lipid bilayers and has yielded the most sensitive PeT-based VF dye to date. We use this new voltage indicator to monitor voltage spikes in neurons from rat hippocampus and human pluripotent-stem-cell-derived dopaminergic neurons.

Discontinuous Observers Design for Finite-Time Consensus of Multiagent Systems With External Disturbances.

PubMed

Liu, Xiaoyang; Ho, Daniel W C; Cao, Jinde; Xu, Wenying

This brief investigates the problem of finite-time robust consensus (FTRC) for second-order nonlinear multiagent systems with external disturbances. Based on the global finite-time stability theory of discontinuous homogeneous systems, a novel finite-time convergent discontinuous disturbed observer (DDO) is proposed for the leader-following multiagent systems. The states of the designed DDO are then used to design the control inputs to achieve the FTRC of nonlinear multiagent systems in the presence of bounded disturbances. The simulation results are provided to validate the effectiveness of these theoretical results.This brief investigates the problem of finite-time robust consensus (FTRC) for second-order nonlinear multiagent systems with external disturbances. Based on the global finite-time stability theory of discontinuous homogeneous systems, a novel finite-time convergent discontinuous disturbed observer (DDO) is proposed for the leader-following multiagent systems. The states of the designed DDO are then used to design the control inputs to achieve the FTRC of nonlinear multiagent systems in the presence of bounded disturbances. The simulation results are provided to validate the effectiveness of these theoretical results.

Application of Plasma Waveguides to High Energy Accelerators

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

Milchberg, Howard M

2013-03-30

The eventual success of laser-plasma based acceleration schemes for high-energy particle physics will require the focusing and stable guiding of short intense laser pulses in reproducible plasma channels. For this goal to be realized, many scientific issues need to be addressed. These issues include an understanding of the basic physics of, and an exploration of various schemes for, plasma channel formation. In addition, the coupling of intense laser pulses to these channels and the stable propagation of pulses in the channels require study. Finally, new theoretical and computational tools need to be developed to aid in the design and analysismore » of experiments and future accelerators. Here we propose a 3-year renewal of our combined theoretical and experimental program on the applications of plasma waveguides to high-energy accelerators. During the past grant period we have made a number of significant advances in the science of laser-plasma based acceleration. We pioneered the development of clustered gases as a new highly efficient medium for plasma channel formation. Our contributions here include theoretical and experimental studies of the physics of cluster ionization, heating, explosion, and channel formation. We have demonstrated for the first time the generation of and guiding in a corrugated plasma waveguide. The fine structure demonstrated in these guides is only possible with cluster jet heating by lasers. The corrugated guide is a slow wave structure operable at arbitrarily high laser intensities, allowing direct laser acceleration, a process we have explored in detail with simulations. The development of these guides opens the possibility of direct laser acceleration, a true miniature analogue of the SLAC RF-based accelerator. Our theoretical studies during this period have also contributed to the further development of the simulation codes, Wake and QuickPIC, which can be used for both laser driven and beam driven plasma based acceleration schemes. We will continue our development of advanced simulation tools by modifying the QuickPIC algorithm to allow for the simulation of plasma particle pick-up by the wake fields. We have also performed extensive simulations of plasma slow wave structures for efficient THz generation by guided laser beams or accelerated electron beams. We will pursue experimental studies of direct laser acceleration, and THz generation by two methods, ponderomotive-induced THz polarization, and THz radiation by laser accelerated electron beams. We also plan to study both conventional and corrugated plasma channels using our new 30 TW in our new lab facilities. We will investigate production of very long hydrogen plasma waveguides (5 cm). We will study guiding at increasing power levels through the onset of laser-induced cavitation (bubble regime) to assess the role played by the preformed channel. Experiments in direct acceleration will be performed, using laser plasma wakefields as the electron injector. Finally, we will use 2-colour ionization of gases as a high frequency THz source (<60 THz) in order for femtosecond measurements of low plasma densities in waveguides and beams.« less

The Virtual Mouse Brain: A Computational Neuroinformatics Platform to Study Whole Mouse Brain Dynamics.

PubMed

Melozzi, Francesca; Woodman, Marmaduke M; Jirsa, Viktor K; Bernard, Christophe

2017-01-01

Connectome-based modeling of large-scale brain network dynamics enables causal in silico interrogation of the brain's structure-function relationship, necessitating the close integration of diverse neuroinformatics fields. Here we extend the open-source simulation software The Virtual Brain (TVB) to whole mouse brain network modeling based on individual diffusion magnetic resonance imaging (dMRI)-based or tracer-based detailed mouse connectomes. We provide practical examples on how to use The Virtual Mouse Brain (TVMB) to simulate brain activity, such as seizure propagation and the switching behavior of the resting state dynamics in health and disease. TVMB enables theoretically driven experimental planning and ways to test predictions in the numerous strains of mice available to study brain function in normal and pathological conditions.

Theoretical and experimental physical methods of neutron-capture therapy

NASA Astrophysics Data System (ADS)

Borisov, G. I.

2011-09-01

This review is based to a substantial degree on our priority developments and research at the IR-8 reactor of the Russian Research Centre Kurchatov Institute. New theoretical and experimental methods of neutron-capture therapy are developed and applied in practice; these are: A general analytical and semi-empiric theory of neutron-capture therapy (NCT) based on classical neutron physics and its main sections (elementary theories of moderation, diffuse, reflection, and absorption of neutrons) rather than on methods of mathematical simulation. The theory is, first of all, intended for practical application by physicists, engineers, biologists, and physicians. This theory can be mastered by anyone with a higher education of almost any kind and minimal experience in operating a personal computer.

Computer-aided molecular modeling techniques for predicting the stability of drug cyclodextrin inclusion complexes in aqueous solutions

NASA Astrophysics Data System (ADS)

Faucci, Maria Teresa; Melani, Fabrizio; Mura, Paola

2002-06-01

Molecular modeling was used to investigate factors influencing complex formation between cyclodextrins and guest molecules and predict their stability through a theoretical model based on the search for a correlation between experimental stability constants ( Ks) and some theoretical parameters describing complexation (docking energy, host-guest contact surfaces, intermolecular interaction fields) calculated from complex structures at a minimum conformational energy, obtained through stochastic methods based on molecular dynamic simulations. Naproxen, ibuprofen, ketoprofen and ibuproxam were used as model drug molecules. Multiple Regression Analysis allowed identification of the significant factors for the complex stability. A mathematical model ( r=0.897) related log Ks with complex docking energy and lipophilic molecular fields of cyclodextrin and drug.

Deterministic convergence of chaos injection-based gradient method for training feedforward neural networks.

PubMed

Zhang, Huisheng; Zhang, Ying; Xu, Dongpo; Liu, Xiaodong

2015-06-01

It has been shown that, by adding a chaotic sequence to the weight update during the training of neural networks, the chaos injection-based gradient method (CIBGM) is superior to the standard backpropagation algorithm. This paper presents the theoretical convergence analysis of CIBGM for training feedforward neural networks. We consider both the case of batch learning as well as the case of online learning. Under mild conditions, we prove the weak convergence, i.e., the training error tends to a constant and the gradient of the error function tends to zero. Moreover, the strong convergence of CIBGM is also obtained with the help of an extra condition. The theoretical results are substantiated by a simulation example.

Simulation and analysis of a model dinoflagellate predator-prey system

NASA Astrophysics Data System (ADS)

Mazzoleni, M. J.; Antonelli, T.; Coyne, K. J.; Rossi, L. F.

2015-12-01

This paper analyzes the dynamics of a model dinoflagellate predator-prey system and uses simulations to validate theoretical and experimental studies. A simple model for predator-prey interactions is derived by drawing upon analogies from chemical kinetics. This model is then modified to account for inefficiencies in predation. Simulation results are shown to closely match the model predictions. Additional simulations are then run which are based on experimental observations of predatory dinoflagellate behavior, and this study specifically investigates how the predatory dinoflagellate Karlodinium veneficum uses toxins to immobilize its prey and increase its feeding rate. These simulations account for complex dynamics that were not included in the basic models, and the results from these computational simulations closely match the experimentally observed predatory behavior of K. veneficum and reinforce the notion that predatory dinoflagellates utilize toxins to increase their feeding rate.

Meso-beta scale numerical simulation studies of terrain-induced jet streak mass/momentum perturbations

NASA Technical Reports Server (NTRS)

Lin, Yuh-Lang; Kaplan, Michael L.

1993-01-01

The first section is on 3-D numerical modeling of terrain-induced circulations and covers the following: (1) additional insights into gravity wave generation mechanisms based on the control simulation; (2) ongoing nested-grid numerical simulations; (3) work to be completed during the remainder of FY-93; and (4) work objectives for FY-94. The second section is on linear theory and theoretical modeling and covers the following: (1) the free response of a uniform barotropic flow to an initially stationary unbalanced (ageostrophic) zonal wind anomaly; and (2) the free response of a uniform barotropic flow to an initially stationary balanced zonal wind anomaly.

Two-dimensional Lagrangian simulation of suspended sediment

USGS Publications Warehouse

Schoellhamer, David H.

1988-01-01

A two-dimensional laterally averaged model for suspended sediment transport in steady gradually varied flow that is based on the Lagrangian reference frame is presented. The layered Lagrangian transport model (LLTM) for suspended sediment performs laterally averaged concentration. The elevations of nearly horizontal streamlines and the simulation time step are selected to optimize model stability and efficiency. The computational elements are parcels of water that are moved along the streamlines in the Lagrangian sense and are mixed with neighboring parcels. Three applications show that the LLTM can accurately simulate theoretical and empirical nonequilibrium suspended sediment distributions and slug injections of suspended sediment in a laboratory flume.

Optical eye simulator for laser dazzle events.

PubMed

Coelho, João M P; Freitas, José; Williamson, Craig A

2016-03-20

An optical simulator of the human eye and its application to laser dazzle events are presented. The simulator combines optical design software (ZEMAX) with a scientific programming language (MATLAB) and allows the user to implement and analyze a dazzle scenario using practical, real-world parameters. Contrary to conventional analytical glare analysis, this work uses ray tracing and the scattering model and parameters for each optical element of the eye. The theoretical background of each such element is presented in relation to the model. The overall simulator's calibration, validation, and performance analysis are achieved by comparison with a simpler model based uponCIE disability glare data. Results demonstrate that this kind of advanced optical eye simulation can be used to represent laser dazzle and has the potential to extend the range of applicability of analytical models.

Microstructure engineering of Pt-Al alloy thin films through Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Harris, R. A.; Terblans, J. J.; Swart, H. C.

2014-06-01

A kinetic algorithm, based on the regular solution model, was used in conjunction with the Monte Carlo method to simulate the evolution of a micro-scaled thin film system during exposure to a high temperature environment. Pt-Al thin films were prepared via electron beam physical vapor deposition (EB-PVD) with an atomic concentration ratio of Pt63:Al37. These films were heat treated at an annealing temperature of 400 °C for 16 and 49 minutes. Scanning Auger Microscopy (SAM) (PHI 700) was used to obtain elemental maps while sputtering through the thin films. Simulations were run for the same annealing temperatures and thin-film composition. From these simulations theoretical depth profiles and simulated microstructures were obtained. These were compared to the experimentally measured depth profiles and elemental maps.

Rheological properties of simulated debris flows in the laboratory environment

USGS Publications Warehouse

Ling, Chi-Hai; Chen, Cheng-lung; Jan, Chyan-Deng; ,

1990-01-01

Steady debris flows with or without a snout are simulated in a 'conveyor-belt' flume using dry glass spheres of a uniform size, 5 or 14 mm in diameter, and their rheological properties described quantitatively in constants in a generalized viscoplastic fluid (GVF) model. Close agreement of the measured velocity profiles with the theoretical ones obtained from the GVF model strongly supports the validity of a GVF model based on the continuum-mechanics approach. Further comparisons of the measured and theoretical velocity profiles along with empirical relations among the shear stress, the normal stress, and the shear rate developed from the 'ring-shear' apparatus determine the values of the rheological parameters in the GVF model, namely the flow-behavior index, the consistency index, and the cross-consistency index. Critical issues in the evaluation of such rheological parameters using the conveyor-belt flume and the ring-shear apparatus are thus addressed in this study.

MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials

NASA Astrophysics Data System (ADS)

Niu, Yingli; Li, Wenqiang; Peng, Qian; Geng, Hua; Yi, Yuanping; Wang, Linjun; Nan, Guangjun; Wang, Dong; Shuai, Zhigang

2018-04-01

MOlecular MAterials Property Prediction Package (MOMAP) is a software toolkit for molecular materials property prediction. It focuses on luminescent properties and charge mobility properties. This article contains a brief descriptive introduction of key features, theoretical models and algorithms of the software, together with examples that illustrate the performance. First, we present the theoretical models and algorithms for molecular luminescent properties calculation, which includes the excited-state radiative/non-radiative decay rate constant and the optical spectra. Then, a multi-scale simulation approach and its algorithm for the molecular charge mobility are described. This approach is based on hopping model and combines with Kinetic Monte Carlo and molecular dynamics simulations, and it is especially applicable for describing a large category of organic semiconductors, whose inter-molecular electronic coupling is much smaller than intra-molecular charge reorganisation energy.

Relation between L-band soil emittance and soil water content

NASA Technical Reports Server (NTRS)

Stroosnijder, L.; Lascano, R. J.; Van Bavel, C. H. M.; Newton, R. W.

1986-01-01

An experimental relation between soil emittance (E) at L-band and soil surface moisture content (M) is compared with a theoretical one. The latter depends on the soil dielectric constant, which is a function of both soil moisture content and of soil texture. It appears that a difference of 10 percent in the surface clay content causes a change in the estimate of M on the order of 0.02 cu m/cu m. This is based on calculations with a model that simulates the flow of water and energy, in combination with a radiative transfer model. It is concluded that an experimental determination of the E-M relation for each soil type is not required, and that a rough estimate of the soil texture will lead to a sufficiently accurate estimate of soil moisture from a general, theoretical relationship obtained by numerical simulation.

Molecular dynamics modeling of periodic nanostructuring of metals with a short UV laser pulse under spatial confinement by a water layer

NASA Astrophysics Data System (ADS)

Ivanov, D. S.; Blumenstein, A.; Ihlemann, J.; Simon, P.; Garcia, M. E.; Rethfeld, B.

2017-12-01

The possibility of material surfaces restructuring on the nanoscale due to ultrashort laser pulses has recently found a number of practical applications. It was found experimentally that under spatial confinement due to a liquid layer atop the surface, one can achieve even finer and cleaner structures as compared to that in air or in vacuum. The mechanism of the materials restructuring under the liquid confinement, however, is not clear and its experimental study is limited by the extreme conditions realized during the intense and localized laser energy deposition that takes place on nanometer spatial and picosecond time-scales. In this theoretical work, we suggest a molecular dynamics-based approach that is capable of simulating the processes of periodic nanostructuring with ultrashort UV laser pulse on metals. The theoretical results of the simulations are directly compared with the experimental data on the same spatial and temporal scales.

Theoretical Chemistry Comes Alive: Full Partner with Experiment.

ERIC Educational Resources Information Center

Goddard, William A., III

1985-01-01

The expected thrust for theoretical chemistry in the next decade will be to combine knowledge of fundamental chemical steps/interactions with advances in chemical dynamics, irreversible statistical mechanics, and computer technology to produce simulations of chemical systems with reaction site competition. A sample simulation (using the enzyme…

Experimental and theoretical study of the in- fiber twist sensor based on quasi-fan Solc structure filter.

PubMed

Sun, Chunran; Wang, Muguang; Jian, Shuisheng

2017-08-21

In this paper, a novel quasi-fan Solc structure filter based on elliptical-core spun fiber for twist sensing has been experimentally investigated and theoretically analyzed. The discrete model of spun fiber has been built to analyze the transmission characteristics of proposed sensor. Both experimental and simulated results indicate that the extinction ratio of the comb spectrum based on quasi-fan Solc birefringent fiber filter varies with twist angle and agrees well with each other. Based on the intensity modulation, the proposed twist sensor exhibits a high sensitivity of 0.02219 dB/(°/m). Moreover, thanks to the invariability of the fiber birefringence and the state of polarization of the input light, the proposed twist sensor has a very low temperature and strain sensitivity, which can avoid the cross-sensitivity problem existing in most twist sensors.

Access point selection game with mobile users using correlated equilibrium.

PubMed

Sohn, Insoo

2015-01-01

One of the most important issues in wireless local area network (WLAN) systems with multiple access points (APs) is the AP selection problem. Game theory is a mathematical tool used to analyze the interactions in multiplayer systems and has been applied to various problems in wireless networks. Correlated equilibrium (CE) is one of the powerful game theory solution concepts, which is more general than the Nash equilibrium for analyzing the interactions in multiplayer mixed strategy games. A game-theoretic formulation of the AP selection problem with mobile users is presented using a novel scheme based on a regret-based learning procedure. Through convergence analysis, we show that the joint actions based on the proposed algorithm achieve CE. Simulation results illustrate that the proposed algorithm is effective in a realistic WLAN environment with user mobility and achieves maximum system throughput based on the game-theoretic formulation.

Access Point Selection Game with Mobile Users Using Correlated Equilibrium

PubMed Central

Sohn, Insoo

2015-01-01

One of the most important issues in wireless local area network (WLAN) systems with multiple access points (APs) is the AP selection problem. Game theory is a mathematical tool used to analyze the interactions in multiplayer systems and has been applied to various problems in wireless networks. Correlated equilibrium (CE) is one of the powerful game theory solution concepts, which is more general than the Nash equilibrium for analyzing the interactions in multiplayer mixed strategy games. A game-theoretic formulation of the AP selection problem with mobile users is presented using a novel scheme based on a regret-based learning procedure. Through convergence analysis, we show that the joint actions based on the proposed algorithm achieve CE. Simulation results illustrate that the proposed algorithm is effective in a realistic WLAN environment with user mobility and achieves maximum system throughput based on the game-theoretic formulation. PMID:25785726

Computer simulation of position and maximum of linear polarization of asteroids

NASA Astrophysics Data System (ADS)

Petrov, Dmitry; Kiselev, Nikolai

2018-01-01

The ground-based observations of near-Earth asteroids at large phase angles have shown some feature: the linear polarization maximum position of the high-albedo E-type asteroids shifted markedly towards smaller phase angles (αmax ≈ 70°) with respect to that for the moderate-albedo S-type asteroids (αmax ≈ 110°), weakly depending on the wavelength. To study this phenomenon, the theoretical approach and the modified T-matrix method (the so-called Sh-matrices method) were used. Theoretical approach was devoted to finding the values of αmax, corresponding to maximal values of positive polarization Pmax. Computer simulations were performed for an ensemble of random Gaussian particles, whose scattering properties were averaged over with different particle orientations and size parameters in the range X = 2.0 ... 21.0, with the power law distribution X - k, where k = 3.6. The real parts of the refractive index mr were 1.5, 1.6 and 1.7. Imaginary part of refractive index varied from mi = 0.0 to mi = 0.5. Both theoretical approach and computer simulation showed that the value of αmax strongly depends on the refractive index. The increase of mi leads to increased αmax and Pmax. In addition, computer simulation shows that the increase of the real part of the refractive index reduces Pmax. Whereas E-type high-albedo asteroids have smaller values of mi, than S -type asteroids, we can conclude, that value of αmax of E-type asteroids should be smaller than for S -type ones. This is in qualitative agreement with the observed effect in asteroids.

Theoretical evidence for a first-order liquid-liquid phase transition in gallium.

PubMed

Carvajal Jara, Diego Alejandro; Fontana Michelon, Mateus; Antonelli, Alex; de Koning, Maurice

2009-06-14

We report on theoretical results that lend support to recent experimental observations suggesting the existence of a first-order liquid-liquid phase transformation (LLPT) in gallium. Using molecular dynamics simulation based on a modified embedded-atom model, we observe a transition from a high-density to a low-density liquid in the supercooled regime. The first-order character of the transition is established through the detection of the release of latent heat and our findings suggest that the LLPT terminates in a critical point that is located in the tensile-strained domain of the metastable phase diagram.

Theoretical analysis of two nonpolarizing beam splitters in asymmetrical glass cubes.

PubMed

Shi, Jin Hui; Wang, Zheng Ping

2008-05-01

The design principle for a nonpolarizing beam splitter based on the Brewster condition in a cube is introduced. Nonpolarizing beam splitters in an asymmetrical glass cube are proposed and theoretically investigated, and applied examples are given. To realize 50% reflectance and 50% transmittance at specified wavelengths for both polarization components with an error of less than 2%, two measurements are taken by adjusting the refractive index of the substrate material and optimizing the thicknesses of each film in the design procedures. The simulated results show that the targets are achieved using the method reported here.

Theory and Simulations of Solar System Plasmas

NASA Technical Reports Server (NTRS)

Goldstein, Melvyn L.

2011-01-01

"Theory and simulations of solar system plasmas" aims to highlight results from microscopic to global scales, achieved by theoretical investigations and numerical simulations of the plasma dynamics in the solar system. The theoretical approach must allow evidencing the universality of the phenomena being considered, whatever the region is where their role is studied; at the Sun, in the solar corona, in the interplanetary space or in planetary magnetospheres. All possible theoretical issues concerning plasma dynamics are welcome, especially those using numerical models and simulations, since these tools are mandatory whenever analytical treatments fail, in particular when complex nonlinear phenomena are at work. Comparative studies for ongoing missions like Cassini, Cluster, Demeter, Stereo, Wind, SDO, Hinode, as well as those preparing future missions and proposals, like, e.g., MMS and Solar Orbiter, are especially encouraged.

The Theoretical Astrophysical Observatory: Cloud-based Mock Galaxy Catalogs

NASA Astrophysics Data System (ADS)

Bernyk, Maksym; Croton, Darren J.; Tonini, Chiara; Hodkinson, Luke; Hassan, Amr H.; Garel, Thibault; Duffy, Alan R.; Mutch, Simon J.; Poole, Gregory B.; Hegarty, Sarah

2016-03-01

We introduce the Theoretical Astrophysical Observatory (TAO), an online virtual laboratory that houses mock observations of galaxy survey data. Such mocks have become an integral part of the modern analysis pipeline. However, building them requires expert knowledge of galaxy modeling and simulation techniques, significant investment in software development, and access to high performance computing. These requirements make it difficult for a small research team or individual to quickly build a mock catalog suited to their needs. To address this TAO offers access to multiple cosmological simulations and semi-analytic galaxy formation models from an intuitive and clean web interface. Results can be funnelled through science modules and sent to a dedicated supercomputer for further processing and manipulation. These modules include the ability to (1) construct custom observer light cones from the simulation data cubes; (2) generate the stellar emission from star formation histories, apply dust extinction, and compute absolute and/or apparent magnitudes; and (3) produce mock images of the sky. All of TAO’s features can be accessed without any programming requirements. The modular nature of TAO opens it up for further expansion in the future.

Design and test of a simulation system for autonomous optic-navigated planetary landing

NASA Astrophysics Data System (ADS)

Cai, Sheng; Yin, Yanhe; Liu, Yanjun; He, Fengyun

2018-02-01

In this paper, a simulation system based on commercial projector is proposed to test the optical navigation algorithms for autonomous planetary landing in laboratorial scenarios. The design work of optics, mechanics and synchronization control are carried out. Furthermore, the whole simulation system is set up and tested. Through the calibration of the system, two main problems, synchronization between the projector and CCD and pixel-level shifting caused by the low repeatability of DMD used in the projector, are settled. The experimental result shows that the RMS errors of pitch, yaw and roll angles are 0.78', 0.48', and 2.95' compared with the theoretical calculation, which can fulfill the requirement of experimental simulation for planetary landing in laboratory.

A Study on the Security Levels of Spread-Spectrum Embedding Schemes in the WOA Framework.

PubMed

Wang, Yuan-Gen; Zhu, Guopu; Kwong, Sam; Shi, Yun-Qing

2017-08-23

Security analysis is a very important issue for digital watermarking. Several years ago, according to Kerckhoffs' principle, the famous four security levels, namely insecurity, key security, subspace security, and stego-security, were defined for spread-spectrum (SS) embedding schemes in the framework of watermarked-only attack. However, up to now there has been little application of the definition of these security levels to the theoretical analysis of the security of SS embedding schemes, due to the difficulty of the theoretical analysis. In this paper, based on the security definition, we present a theoretical analysis to evaluate the security levels of five typical SS embedding schemes, which are the classical SS, the improved SS (ISS), the circular extension of ISS, the nonrobust and robust natural watermarking, respectively. The theoretical analysis of these typical SS schemes are successfully performed by taking advantage of the convolution of probability distributions to derive the probabilistic models of watermarked signals. Moreover, simulations are conducted to illustrate and validate our theoretical analysis. We believe that the theoretical and practical analysis presented in this paper can bridge the gap between the definition of the four security levels and its application to the theoretical analysis of SS embedding schemes.

Flow through a very porous obstacle in a shallow channel

PubMed Central

Draper, S.; Nishino, T.; Borthwick, A. G. L.

2017-01-01

A theoretical model, informed by numerical simulations based on the shallow water equations, is developed to predict the flow passing through and around a uniform porous obstacle in a shallow channel, where background friction is important. This problem is relevant to a number of practical situations, including flow through aquatic vegetation, the performance of arrays of turbines in tidal channels and hydrodynamic forces on offshore structures. To demonstrate this relevance, the theoretical model is used to (i) reinterpret core flow velocities in existing laboratory-based data for an array of emergent cylinders in shallow water emulating aquatic vegetation and (ii) reassess the optimum arrangement of tidal turbines to generate power in a tidal channel. Comparison with laboratory-based data indicates a maximum obstacle resistance (or minimum porosity) for which the present theoretical model is valid. When the obstacle resistance is above this threshold the shallow water equations do not provide an adequate representation of the flow, and the theoretical model over-predicts the core flow passing through the obstacle. The second application of the model confirms that natural bed resistance increases the power extraction potential for a partial tidal fence in a shallow channel and alters the optimum arrangement of turbines within the fence. PMID:28484321

Subscription merging in filter-based publish/subscribe systems

NASA Astrophysics Data System (ADS)

Zhang, Shengdong; Shen, Rui

2013-03-01

Filter-based publish/subscribe systems suffer from high subscription maintenance cost for each broker in the system stores a large number of subscriptions. Advertisement and covering are not sufficient to conquer such problem. Thus, subscription merging is proposed. However, current researches lack of an efficient and practical merging mechanism. In this paper, we propose a novel subscription merging mechanism. The mechanism is both time and space efficient, and can flexibly control the merging granularity. The merging mechanism has been verified through both theoretical and simulation-based evaluation.

Dynamics and Control of Newtonian and Viscoelastic Fluids

NASA Astrophysics Data System (ADS)

Lieu, Binh K.

Transition to turbulence represents one of the most intriguing natural phenomena. Flows that are smooth and ordered may become complex and disordered as the flow strength increases. This process is known as transition to turbulence. In this dissertation, we develop theoretical and computational tools for analysis and control of transition and turbulence in shear flows of Newtonian, such as air and water, and complex viscoelastic fluids, such as polymers and molten plastics. Part I of the dissertation is devoted to the design and verification of sensor-free and feedback-based strategies for controlling the onset of turbulence in channel flows of Newtonian fluids. We use high fidelity simulations of the nonlinear flow dynamics to demonstrate the effectiveness of our model-based approach to flow control design. In Part II, we utilize systems theoretic tools to study transition and turbulence in channel flows of viscoelastic fluids. For flows with strong elastic forces, we demonstrate that flow fluctuations can experience significant amplification even in the absence of inertia. We use our theoretical developments to uncover the underlying physical mechanism that leads to this high amplification. For turbulent flows with polymer additives, we develop a model-based method for analyzing the influence of polymers on drag reduction. We demonstrate that our approach predicts drag reducing trends observed in full-scale numerical simulations. In Part III, we develop mathematical framework and computational tools for calculating frequency responses of spatially distributed systems. Using state-of-the-art automatic spectral collocation techniques and new integral formulation, we show that our approach yields more reliable and accurate solutions than currently available methods.

Theoretical study of a dual harmonic system and its application to the CSNS/RCS

NASA Astrophysics Data System (ADS)

Yuan, Yao-Shuo; Wang, Na; Xu, Shou-Yan; Yuan, Yue; Wang, Sheng

2015-12-01

Dual harmonic systems have been widely used in high intensity proton synchrotrons to suppress the space charge effect, as well as reduce the beam loss. To investigate the longitudinal beam dynamics in a dual rf system, the potential well, the sub-buckets in the bunch and the multi-solutions of the phase equation are studied theoretically in this paper. Based on these theoretical studies, optimization of bunching factor and rf voltage waveform are made for the dual harmonic rf system in the upgrade phase of the China Spallation Neutron Source Rapid Cycling Synchrotron (CSNS/RCS). In the optimization process, the simulation with space charge effect is done using a newly developed code, C-SCSIM. Supported by National Natural Science Foundation of China (11175193)

The returns and risks of investment portfolio in a financial market

NASA Astrophysics Data System (ADS)

Li, Jiang-Cheng; Mei, Dong-Cheng

2014-07-01

The returns and risks of investment portfolio in a financial system was investigated by constructing a theoretical model based on the Heston model. After the theoretical model and analysis of portfolio were calculated and analyzed, we find the following: (i) The statistical properties (i.e., the probability distribution, the variance and loss rate of equity portfolio return) between simulation results of the theoretical model and the real financial data obtained from Dow Jones Industrial Average are in good agreement; (ii) The maximum dispersion of the investment portfolio is associated with the maximum stability of the equity portfolio return and minimal investment risks; (iii) An increase of the investment period and a worst investment period are associated with a decrease of stability of the equity portfolio return and a maximum investment risk, respectively.

Theoretical study on removal rate and surface roughness in grinding a RB-SiC mirror with a fixed abrasive.

PubMed

Wang, Xu; Zhang, Xuejun

2009-02-10

This paper is based on a microinteraction principle of fabricating a RB-SiC material with a fixed abrasive. The influence of the depth formed on a RB-SiC workpiece by a diamond abrasive on the material removal rate and the surface roughness of an optical component are quantitatively discussed. A mathematical model of the material removal rate and the simulation results of the surface roughness are achieved. In spite of some small difference between the experimental results and the theoretical anticipation, which is predictable, the actual removal rate matches the theoretical prediction very well. The fixed abrasive technology's characteristic of easy prediction is of great significance in the optical fabrication industry, so this brand-new fixed abrasive technology has wide application possibilities.

Atomic oxygen effects on spacecraft materials: The state of the art of our knowledge

NASA Technical Reports Server (NTRS)

Koontz, Steven L.

1989-01-01

In the flight materials exposure data base extensive quantitative data is available from limited exposures in a narrow range of orbital environments. More data is needed in a wider range of environments as well as longer exposure times. Synergistic effects with other environmental factors; polar orbit and higher altitude environments; and real time materials degradation data is needed to understand degradation kinetics and mechanism. Almost no laboratory data exists from high fidelity simulations of the LEO environment. Simulation and test system are under development, and the data base is scanty. Theoretical understanding of hyperthermal atom surface reactions in the LEO environment is not good enough to support development of reliable accelerated test methods. The laser sustained discharge, atom beam sources are the most promising high fidelity simulation-test systems at this time.

Low noise SQUIDs

NASA Astrophysics Data System (ADS)

de Waal, V. J.

1983-02-01

The present investigation deals with the design, fabrication, and limitations of very sensitive SQUID (Superconducting Quantum Interference Device) magnetometers. The SQUID magnetometer is based on a utilization of the Josephson effect. A description of the theoretical background is provided, and high performance DC SQUIDs with submicron niobium Josephson junctions are discussed, taking into account design considerations, fabrication, junction characterization, the performance of the SQUID and input coil, and the gradiometer performance. The simulation and optimization of a DC SQUID with finite capacitance is considered, giving attention to the implementation of a simulation procedure on a hybrid computer.

Theoretical study of piezo-phototronic nano-LEDs.

PubMed

Liu, Ying; Niu, Simiao; Yang, Qing; Klein, Benjamin D B; Zhou, Yu Sheng; Wang, Zhong Lin

2014-11-12

Two-dimensional finite-element simulation of the piezo-phototronic effect in p-n-junction-based devices is carried out for the first time. A charge channel can be induced at the p-n junction interface when strain is applied, given the n-side is a piezoelectric semiconductor and the p-type side is non-piezoelectric semiconductor. This provides the first simulated evidence supporting the previously suggested mechanism responsible for the experimentally observed gigantic change of light-emission efficiency in piezo-phototronic light-emitting devices. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Comment on "Heterodyne Lidar Returns in the Turbulent Atmosphere: Performance Evaluation of Simulated Systems"

NASA Technical Reports Server (NTRS)

Frehlich, Rod; Kavaya, Michael J.

2000-01-01

The explanation for the difference between simulation and the zero-order theory for heterodyne lidar returns in a turbulent atmosphere proposed by Belmonte and Rye is incorrect. The theoretical expansion is not developed under a square- law-structure function approximation (random wedge atmosphere). Agreement between the simulations and the zero-order term of the theoretical expansion is produced for the limit of statistically independent paths (bi-static operation with large transmitter-receiver separation) when the simulations correctly include the large-scale gradients of the turbulent atmosphere.

Finite Element Analysis of Walking Beam of a New Compound Adjustment Balance Pumping Unit

NASA Astrophysics Data System (ADS)

Wu, Jufei; Wang, Qian; Han, Yunfei

2017-12-01

In this paper, taking the designer of the new compound balance pumping unit beam as our research target, the three-dimensional model is established by Solid Works, the load and the constraint are determined. ANSYS Workbench is used to analyze the tail and the whole of the beam, the stress and deformation are obtained to meet the strength requirements. The finite element simulation and theoretical calculation of the moment of the center axis beam are carried out. The finite element simulation results are compared with the calculated results of the theoretical mechanics model to verify the correctness of the theoretical calculation. Finally, the finite element analysis is consistent with the theoretical calculation results. The theoretical calculation results are preferable, and the bending moment value provides the theoretical reference for the follow-up optimization and research design.

Modeling and simulation of continuous wave velocity radar based on third-order DPLL

NASA Astrophysics Data System (ADS)

Di, Yan; Zhu, Chen; Hong, Ma

2015-02-01

Second-order digital phase-locked-loop (DPLL) is widely used in traditional Continuous wave (CW) velocity radar with poor performance in high dynamic conditions. Using the third-order DPLL can improve the performance. Firstly, the echo signal model of CW radar is given. Secondly, theoretical derivations of the tracking performance in different velocity conditions are given. Finally, simulation model of CW radar is established based on Simulink tool. Tracking performance of the two kinds of DPLL in different acceleration and jerk conditions is studied by this model. The results show that third-order PLL has better performance in high dynamic conditions. This model provides a platform for further research of CW radar.

Simple Process-Based Simulators for Generating Spatial Patterns of Habitat Loss and Fragmentation: A Review and Introduction to the G-RaFFe Model

PubMed Central

Pe'er, Guy; Zurita, Gustavo A.; Schober, Lucia; Bellocq, Maria I.; Strer, Maximilian; Müller, Michael; Pütz, Sandro

2013-01-01

Landscape simulators are widely applied in landscape ecology for generating landscape patterns. These models can be divided into two categories: pattern-based models that generate spatial patterns irrespective of the processes that shape them, and process-based models that attempt to generate patterns based on the processes that shape them. The latter often tend toward complexity in an attempt to obtain high predictive precision, but are rarely used for generic or theoretical purposes. Here we show that a simple process-based simulator can generate a variety of spatial patterns including realistic ones, typifying landscapes fragmented by anthropogenic activities. The model “G-RaFFe” generates roads and fields to reproduce the processes in which forests are converted into arable lands. For a selected level of habitat cover, three factors dominate its outcomes: the number of roads (accessibility), maximum field size (accounting for land ownership patterns), and maximum field disconnection (which enables field to be detached from roads). We compared the performance of G-RaFFe to three other models: Simmap (neutral model), Qrule (fractal-based) and Dinamica EGO (with 4 model versions differing in complexity). A PCA-based analysis indicated G-RaFFe and Dinamica version 4 (most complex) to perform best in matching realistic spatial patterns, but an alternative analysis which considers model variability identified G-RaFFe and Qrule as performing best. We also found model performance to be affected by habitat cover and the actual land-uses, the latter reflecting on land ownership patterns. We suggest that simple process-based generators such as G-RaFFe can be used to generate spatial patterns as templates for theoretical analyses, as well as for gaining better understanding of the relation between spatial processes and patterns. We suggest caution in applying neutral or fractal-based approaches, since spatial patterns that typify anthropogenic landscapes are often non-fractal in nature. PMID:23724108

Simple process-based simulators for generating spatial patterns of habitat loss and fragmentation: a review and introduction to the G-RaFFe model.

PubMed

Pe'er, Guy; Zurita, Gustavo A; Schober, Lucia; Bellocq, Maria I; Strer, Maximilian; Müller, Michael; Pütz, Sandro

2013-01-01

Landscape simulators are widely applied in landscape ecology for generating landscape patterns. These models can be divided into two categories: pattern-based models that generate spatial patterns irrespective of the processes that shape them, and process-based models that attempt to generate patterns based on the processes that shape them. The latter often tend toward complexity in an attempt to obtain high predictive precision, but are rarely used for generic or theoretical purposes. Here we show that a simple process-based simulator can generate a variety of spatial patterns including realistic ones, typifying landscapes fragmented by anthropogenic activities. The model "G-RaFFe" generates roads and fields to reproduce the processes in which forests are converted into arable lands. For a selected level of habitat cover, three factors dominate its outcomes: the number of roads (accessibility), maximum field size (accounting for land ownership patterns), and maximum field disconnection (which enables field to be detached from roads). We compared the performance of G-RaFFe to three other models: Simmap (neutral model), Qrule (fractal-based) and Dinamica EGO (with 4 model versions differing in complexity). A PCA-based analysis indicated G-RaFFe and Dinamica version 4 (most complex) to perform best in matching realistic spatial patterns, but an alternative analysis which considers model variability identified G-RaFFe and Qrule as performing best. We also found model performance to be affected by habitat cover and the actual land-uses, the latter reflecting on land ownership patterns. We suggest that simple process-based generators such as G-RaFFe can be used to generate spatial patterns as templates for theoretical analyses, as well as for gaining better understanding of the relation between spatial processes and patterns. We suggest caution in applying neutral or fractal-based approaches, since spatial patterns that typify anthropogenic landscapes are often non-fractal in nature.

An analytical method to simulate the H I 21-cm visibility signal for intensity mapping experiments

NASA Astrophysics Data System (ADS)

Sarkar, Anjan Kumar; Bharadwaj, Somnath; Marthi, Visweshwar Ram

2018-01-01

Simulations play a vital role in testing and validating H I 21-cm power spectrum estimation techniques. Conventional methods use techniques like N-body simulations to simulate the sky signal which is then passed through a model of the instrument. This makes it necessary to simulate the H I distribution in a large cosmological volume, and incorporate both the light-cone effect and the telescope's chromatic response. The computational requirements may be particularly large if one wishes to simulate many realizations of the signal. In this paper, we present an analytical method to simulate the H I visibility signal. This is particularly efficient if one wishes to simulate a large number of realizations of the signal. Our method is based on theoretical predictions of the visibility correlation which incorporate both the light-cone effect and the telescope's chromatic response. We have demonstrated this method by applying it to simulate the H I visibility signal for the upcoming Ooty Wide Field Array Phase I.

Theoretical Analysis of Penalized Maximum-Likelihood Patlak Parametric Image Reconstruction in Dynamic PET for Lesion Detection.

PubMed

Yang, Li; Wang, Guobao; Qi, Jinyi

2016-04-01

Detecting cancerous lesions is a major clinical application of emission tomography. In a previous work, we studied penalized maximum-likelihood (PML) image reconstruction for lesion detection in static PET. Here we extend our theoretical analysis of static PET reconstruction to dynamic PET. We study both the conventional indirect reconstruction and direct reconstruction for Patlak parametric image estimation. In indirect reconstruction, Patlak parametric images are generated by first reconstructing a sequence of dynamic PET images, and then performing Patlak analysis on the time activity curves (TACs) pixel-by-pixel. In direct reconstruction, Patlak parametric images are estimated directly from raw sinogram data by incorporating the Patlak model into the image reconstruction procedure. PML reconstruction is used in both the indirect and direct reconstruction methods. We use a channelized Hotelling observer (CHO) to assess lesion detectability in Patlak parametric images. Simplified expressions for evaluating the lesion detectability have been derived and applied to the selection of the regularization parameter value to maximize detection performance. The proposed method is validated using computer-based Monte Carlo simulations. Good agreements between the theoretical predictions and the Monte Carlo results are observed. Both theoretical predictions and Monte Carlo simulation results show the benefit of the indirect and direct methods under optimized regularization parameters in dynamic PET reconstruction for lesion detection, when compared with the conventional static PET reconstruction.

Static tool influence function for fabrication simulation of hexagonal mirror segments for extremely large telescopes.

PubMed

Kim, Dae Wook; Kim, Sug-Whan

2005-02-07

We present a novel simulation technique that offers efficient mass fabrication strategies for 2m class hexagonal mirror segments of extremely large telescopes. As the first of two studies in series, we establish the theoretical basis of the tool influence function (TIF) for precessing tool polishing simulation for non-rotating workpieces. These theoretical TIFs were then used to confirm the reproducibility of the material removal foot-prints (measured TIFs) of the bulged precessing tooling reported elsewhere. This is followed by the reverse-computation technique that traces, employing the simplex search method, the real polishing pressure from the empirical TIF. The technical details, together with the results and implications described here, provide the theoretical tool for material removal essential to the successful polishing simulation which will be reported in the second study.

U(1) Wilson lattice gauge theories in digital quantum simulators

NASA Astrophysics Data System (ADS)

Muschik, Christine; Heyl, Markus; Martinez, Esteban; Monz, Thomas; Schindler, Philipp; Vogell, Berit; Dalmonte, Marcello; Hauke, Philipp; Blatt, Rainer; Zoller, Peter

2017-10-01

Lattice gauge theories describe fundamental phenomena in nature, but calculating their real-time dynamics on classical computers is notoriously difficult. In a recent publication (Martinez et al 2016 Nature 534 516), we proposed and experimentally demonstrated a digital quantum simulation of the paradigmatic Schwinger model, a U(1)-Wilson lattice gauge theory describing the interplay between fermionic matter and gauge bosons. Here, we provide a detailed theoretical analysis of the performance and the potential of this protocol. Our strategy is based on analytically integrating out the gauge bosons, which preserves exact gauge invariance but results in complicated long-range interactions between the matter fields. Trapped-ion platforms are naturally suited to implementing these interactions, allowing for an efficient quantum simulation of the model, with a number of gate operations that scales polynomially with system size. Employing numerical simulations, we illustrate that relevant phenomena can be observed in larger experimental systems, using as an example the production of particle-antiparticle pairs after a quantum quench. We investigate theoretically the robustness of the scheme towards generic error sources, and show that near-future experiments can reach regimes where finite-size effects are insignificant. We also discuss the challenges in quantum simulating the continuum limit of the theory. Using our scheme, fundamental phenomena of lattice gauge theories can be probed using a broad set of experimentally accessible observables, including the entanglement entropy and the vacuum persistence amplitude.

Coupling MD Simulations and X-ray Absorption Spectroscopy to Study Ions in Solution

NASA Astrophysics Data System (ADS)

Marcos, E. Sánchez; Beret, E. C.; Martínez, J. M.; Pappalardo, R. R.; Ayala, R.; Muñoz-Páez, A.

2007-12-01

The structure of ionic solutions is a key-point in understanding physicochemical properties of electrolyte solutions. Among the reduced number of experimental techniques which can supply direct information on the ion environment, X-ray Absorption techniques (XAS) have gained importance during the last decades although they are not free of difficulties associated to the data analysis leading to provide reliable structures. Computer simulations of ions in solution is a theoretical alternative to provide information on the solvation structure. Thus, the use of computational chemistry can increase the understanding of these systems although an accurate description of ionic solvation phenomena represents nowadays a significant challenge to theoretical chemistry. We present: (a) the assignment of features in the XANES spectrum to well defined structural motif in the ion environment, (b) MD-based evaluation of EXAFS parameters used in the fitting procedure to make easier the structural resolution, and (c) the use of the agreement between experimental and simulated XANES spectra to help in the choice of a given intermolecular potential for Computer Simulations. Chemical problems examined are: (a) the identification of the second hydration shell in dilute aqueous solutions of highly-charged cations, such as Cr3+, Rh3+, Ir3+, (b) the invisibility by XAS of certain structures characterized by Computer Simulations but exhibiting high dynamical behavior and (c) the solvation of Br- in acetonitrile.

Coupling MD Simulations and X-ray Absorption Spectroscopy to Study Ions in Solution

NASA Astrophysics Data System (ADS)

Marcos, E. Sánchez; Beret, E. C.; Martínez, J. M.; Pappalardo, R. R.; Ayala, R.; Muñoz-Páez, A.

2007-11-01

The structure of ionic solutions is a key-point in understanding physicochemical properties of electrolyte solutions. Among the reduced number of experimental techniques which can supply direct information on the ion environment, X-ray Absorption techniques (XAS) have gained importance during the last decades although they are not free of difficulties associated to the data analysis leading to provide reliable structures. Computer simulations of ions in solution is a theoretical alternative to provide information on the solvation structure. Thus, the use of computational chemistry can increase the understanding of these systems although an accurate description of ionic solvation phenomena represents nowadays a significant challenge to theoretical chemistry. We present: (a) the assignment of features in the XANES spectrum to well defined structural motif in the ion environment, (b) MD-based evaluation of EXAFS parameters used in the fitting procedure to make easier the structural resolution, and (c) the use of the agreement between experimental and simulated XANES spectra to help in the choice of a given intermolecular potential for Computer Simulations. Chemical problems examined are: (a) the identification of the second hydration shell in dilute aqueous solutions of highly-charged cations, such as Cr3+, Rh3+, Ir3+, (b) the invisibility by XAS of certain structures characterized by Computer Simulations but exhibiting high dynamical behavior and (c) the solvation of Br- in acetonitrile.

Theoretical analysis of AlGaN/GaN resonant tunnelling diodes with step heterojunctions spacer and sub-quantum well

NASA Astrophysics Data System (ADS)

Liu, Y.; Gao, B.; Gong, M.

2017-06-01

In this paper, we proposed to use step heterojunctions emitter spacer (SHES) and InGaN sub-quantum well in AlGaN/GaN/AlGaN double barrier resonant tunnelling diodes (RTDs). Theoretical analysis of RTD with SHES and InGaN sub-quantum well was presented, which indicated that the negative differential resistance (NDR) characteristic was improved. And the simulation results, peak current density JP=82.67 mA/μm2, the peak-to-valley current ratio PVCR=3.38, and intrinsic negative differential resistance RN=-0.147Ω at room temperature, verified the improvement of NDR characteristic brought about by SHES and InGaN sub-quantum well. Both the theoretical analysis and simulation results showed that the device performance, especially the average oscillator output power presented great improvement and reached 2.77mW/μm2 magnitude. And the resistive cut-off frequency would benefit a lot from the relatively small RN as well. Our works provide an important alternative to the current approaches in designing new structure GaN based RTD for practical high frequency and high power applications.

(I Can’t Get No) Saturation: A simulation and guidelines for sample sizes in qualitative research

PubMed Central

2017-01-01

I explore the sample size in qualitative research that is required to reach theoretical saturation. I conceptualize a population as consisting of sub-populations that contain different types of information sources that hold a number of codes. Theoretical saturation is reached after all the codes in the population have been observed once in the sample. I delineate three different scenarios to sample information sources: “random chance,” which is based on probability sampling, “minimal information,” which yields at least one new code per sampling step, and “maximum information,” which yields the largest number of new codes per sampling step. Next, I use simulations to assess the minimum sample size for each scenario for systematically varying hypothetical populations. I show that theoretical saturation is more dependent on the mean probability of observing codes than on the number of codes in a population. Moreover, the minimal and maximal information scenarios are significantly more efficient than random chance, but yield fewer repetitions per code to validate the findings. I formulate guidelines for purposive sampling and recommend that researchers follow a minimum information scenario. PMID:28746358

Performance evaluations of hybrid modulation with different optical labels over PDQ in high bit-rate OLS network systems.

PubMed

Xu, M; Li, Y; Kang, T Z; Zhang, T S; Ji, J H; Yang, S W

2016-11-14

Two orthogonal modulation optical label switching(OLS) schemes, which are based on payload of polarization multiplexing-differential quadrature phase shift keying(POLMUX-DQPSK or PDQ) modulated with identifications of duobinary (DB) label and pulse position modulation(PPM) label, are researched in high bit-rate OLS network. The BER performance of hybrid modulation with payload and label signals are discussed and evaluated in theory and simulation. The theoretical BER expressions of PDQ, PDQ-DB and PDQ-PPM are given with analysis method of hybrid modulation encoding in different the bit-rate ratios of payload and label. Theoretical derivation results are shown that the payload of hybrid modulation has a certain gain of receiver sensitivity than payload without label. The sizes of payload BER gain obtained from hybrid modulation are related to the different types of label. The simulation results are consistent with that of theoretical conclusions. The extinction ratio (ER) conflicting between hybrid encoding of intensity and phase types can be compromised and optimized in OLS system of hybrid modulation. The BER analysis method of hybrid modulation encoding in OLS system can be applied to other n-ary hybrid modulation or combination modulation systems.

Three-Dimensional Model of Holographic Formation of Inhomogeneous PPLC Diffraction Structures

NASA Astrophysics Data System (ADS)

Semkin, A. O.; Sharangovich, S. N.

2018-05-01

A three-dimensional theoretical model of holographic formation of inhomogeneous diffraction structures in composite photopolymer - liquid crystal materials is presented considering both the nonlinearity of recording and the amplitude-phase inhomogeneity of the recording light field. Based on the results of numerical simulation, the kinematics of formations of such structures and their spatial profile are investigated.

Hydraulic actuation technology for full- and semi-active railway suspensions

NASA Astrophysics Data System (ADS)

Goodall, Roger; Freudenthaler, Gerhard; Dixon, Roger

2014-12-01

The paper describes a simulation study that provides a comprehensive comparison between full-active and semi-active suspensions for improving the vertical ride quality of railway vehicles. It includes an assessment of the ride quality benefits that can theoretically be achieved with idealised devices, and also examines the impact of real devices based upon hydraulic actuation technology.

Two-agent cooperative search using game models with endurance-time constraints

NASA Astrophysics Data System (ADS)

Sujit, P. B.; Ghose, Debasish

2010-07-01

In this article, the problem of two Unmanned Aerial Vehicles (UAVs) cooperatively searching an unknown region is addressed. The search region is discretized into hexagonal cells and each cell is assumed to possess an uncertainty value. The UAVs have to cooperatively search these cells taking limited endurance, sensor and communication range constraints into account. Due to limited endurance, the UAVs need to return to the base station for refuelling and also need to select a base station when multiple base stations are present. This article proposes a route planning algorithm that takes endurance time constraints into account and uses game theoretical strategies to reduce the uncertainty. The route planning algorithm selects only those cells that ensure the agent will return to any one of the available bases. A set of paths are formed using these cells which the game theoretical strategies use to select a path that yields maximum uncertainty reduction. We explore non-cooperative Nash, cooperative and security strategies from game theory to enhance the search effectiveness. Monte-Carlo simulations are carried out which show the superiority of the game theoretical strategies over greedy strategy for different look ahead step length paths. Within the game theoretical strategies, non-cooperative Nash and cooperative strategy perform similarly in an ideal case, but Nash strategy performs better than the cooperative strategy when the perceived information is different. We also propose a heuristic based on partitioning of the search space into sectors to reduce computational overhead without performance degradation.

Towards developing a compact model for magnetization switching in straintronics magnetic random access memory devices

NASA Astrophysics Data System (ADS)

Barangi, Mahmood; Erementchouk, Mikhail; Mazumder, Pinaki

2016-08-01

Strain-mediated magnetization switching in a magnetic tunneling junction (MTJ) by exploiting a combination of piezoelectricity and magnetostriction has been proposed as an energy efficient alternative to spin transfer torque (STT) and field induced magnetization switching methods in MTJ-based magnetic random access memories (MRAM). Theoretical studies have shown the inherent advantages of strain-assisted switching, and the dynamic response of the magnetization has been modeled using the Landau-Lifshitz-Gilbert (LLG) equation. However, an attempt to use LLG for simulating dynamics of individual elements in large-scale simulations of multi-megabyte straintronics MRAM leads to extremely time-consuming calculations. Hence, a compact analytical solution, predicting the flipping delay of the magnetization vector in the nanomagnet under stress, combined with a liberal approximation of the LLG dynamics in the straintronics MTJ, can lead to a simplified model of the device suited for fast large-scale simulations of multi-megabyte straintronics MRAMs. In this work, a tensor-based approach is developed to study the dynamic behavior of the stressed nanomagnet. First, using the developed method, the effect of stress on the switching behavior of the magnetization is investigated to realize the margins between the underdamped and overdamped regimes. The latter helps the designer realize the oscillatory behavior of the magnetization when settling along the minor axis, and the dependency of oscillations on the stress level and the damping factor. Next, a theoretical model to predict the flipping delay of the magnetization vector is developed and tested against LLG-based numerical simulations to confirm the accuracy of findings. Lastly, the obtained delay is incorporated into the approximate solutions of the LLG dynamics, in order to create a compact model to liberally and quickly simulate the magnetization dynamics of the MTJ under stress. Using the developed delay equation, the efficiency of the straintronics switching over the STT method is highlighted by analytically investigating the energy-delay trade-off of both methodologies.

Towards developing a compact model for magnetization switching in straintronics magnetic random access memory devices

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

Barangi, Mahmood, E-mail: barangi@umich.edu; Erementchouk, Mikhail; Mazumder, Pinaki

Strain-mediated magnetization switching in a magnetic tunneling junction (MTJ) by exploiting a combination of piezoelectricity and magnetostriction has been proposed as an energy efficient alternative to spin transfer torque (STT) and field induced magnetization switching methods in MTJ-based magnetic random access memories (MRAM). Theoretical studies have shown the inherent advantages of strain-assisted switching, and the dynamic response of the magnetization has been modeled using the Landau-Lifshitz-Gilbert (LLG) equation. However, an attempt to use LLG for simulating dynamics of individual elements in large-scale simulations of multi-megabyte straintronics MRAM leads to extremely time-consuming calculations. Hence, a compact analytical solution, predicting the flippingmore » delay of the magnetization vector in the nanomagnet under stress, combined with a liberal approximation of the LLG dynamics in the straintronics MTJ, can lead to a simplified model of the device suited for fast large-scale simulations of multi-megabyte straintronics MRAMs. In this work, a tensor-based approach is developed to study the dynamic behavior of the stressed nanomagnet. First, using the developed method, the effect of stress on the switching behavior of the magnetization is investigated to realize the margins between the underdamped and overdamped regimes. The latter helps the designer realize the oscillatory behavior of the magnetization when settling along the minor axis, and the dependency of oscillations on the stress level and the damping factor. Next, a theoretical model to predict the flipping delay of the magnetization vector is developed and tested against LLG-based numerical simulations to confirm the accuracy of findings. Lastly, the obtained delay is incorporated into the approximate solutions of the LLG dynamics, in order to create a compact model to liberally and quickly simulate the magnetization dynamics of the MTJ under stress. Using the developed delay equation, the efficiency of the straintronics switching over the STT method is highlighted by analytically investigating the energy-delay trade-off of both methodologies.« less

Longitudinal train dynamics model for a rail transit simulation system

DOE PAGES

Wang, Jinghui; Rakha, Hesham A.

2018-01-01

The paper develops a longitudinal train dynamics model in support of microscopic railway transportation simulation. The model can be calibrated without any mechanical data making it ideal for implementation in transportation simulators. The calibration and validation work is based on data collected from the Portland light rail train fleet. The calibration procedure is mathematically formulated as a constrained non-linear optimization problem. The validity of the model is assessed by comparing instantaneous model predictions against field observations, and also evaluated in the domains of acceleration/deceleration versus speed and acceleration/deceleration versus distance. A test is conducted to investigate the adequacy of themore » model in simulation implementation. The results demonstrate that the proposed model can adequately capture instantaneous train dynamics, and provides good performance in the simulation test. Thus, the model provides a simple theoretical foundation for microscopic simulators and will significantly support the planning, management and control of railway transportation systems.« less

Visualizing the phenomena of wave interference, phase-shifting and polarization by interactive computer simulations

NASA Astrophysics Data System (ADS)

Rivera-Ortega, Uriel; Dirckx, Joris

2015-09-01

In this manuscript a computer based simulation is proposed for teaching concepts of interference of light (under the scheme of a Michelson interferometer), phase-shifting and polarization states. The user can change some parameters of the interfering waves, such as their amplitude and phase difference in order to graphically represent the polarization state of a simulated travelling wave. Regarding to the interference simulation, the user is able to change the wavelength and type of the interfering waves by selecting combinations between planar and Gaussian profiles, as well as the optical path difference by translating or tilting one of the two mirrors in the interferometer setup, all of this via a graphical user interface (GUI) designed in MATLAB. A theoretical introduction and simulation results for each phenomenon will be shown. Due to the simulation characteristics, this GUI can be a very good non-formal learning resource.

Longitudinal train dynamics model for a rail transit simulation system

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

Wang, Jinghui; Rakha, Hesham A.

The paper develops a longitudinal train dynamics model in support of microscopic railway transportation simulation. The model can be calibrated without any mechanical data making it ideal for implementation in transportation simulators. The calibration and validation work is based on data collected from the Portland light rail train fleet. The calibration procedure is mathematically formulated as a constrained non-linear optimization problem. The validity of the model is assessed by comparing instantaneous model predictions against field observations, and also evaluated in the domains of acceleration/deceleration versus speed and acceleration/deceleration versus distance. A test is conducted to investigate the adequacy of themore » model in simulation implementation. The results demonstrate that the proposed model can adequately capture instantaneous train dynamics, and provides good performance in the simulation test. Thus, the model provides a simple theoretical foundation for microscopic simulators and will significantly support the planning, management and control of railway transportation systems.« less

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species.

PubMed

Klippenstein, Stephen J; Harding, Lawrence B; Ruscic, Branko

2017-09-07

The fidelity of combustion simulations is strongly dependent on the accuracy of the underlying thermochemical properties for the core combustion species that arise as intermediates and products in the chemical conversion of most fuels. High level theoretical evaluations are coupled with a wide-ranging implementation of the Active Thermochemical Tables (ATcT) approach to obtain well-validated high fidelity predictions for the 0 K heat of formation for a large set of core combustion species. In particular, high level ab initio electronic structure based predictions are obtained for a set of 348 C, N, O, and H containing species, which corresponds to essentially all core combustion species with 34 or fewer electrons. The theoretical analyses incorporate various high level corrections to base CCSD(T)/cc-pVnZ analyses (n = T or Q) using H 2 , CH 4 , H 2 O, and NH 3 as references. Corrections for the complete-basis-set limit, higher-order excitations, anharmonic zero-point energy, core-valence, relativistic, and diagonal Born-Oppenheimer effects are ordered in decreasing importance. Independent ATcT values are presented for a subset of 150 species. The accuracy of the theoretical predictions is explored through (i) examination of the magnitude of the various corrections, (ii) comparisons with other high level calculations, and (iii) through comparison with the ATcT values. The estimated 2σ uncertainties of the three methods devised here, ANL0, ANL0-F12, and ANL1, are in the range of ±1.0-1.5 kJ/mol for single-reference and moderately multireference species, for which the calculated higher order excitations are 5 kJ/mol or less. In addition to providing valuable references for combustion simulations, the subsequent inclusion of the current theoretical results into the ATcT thermochemical network is expected to significantly improve the thermochemical knowledge base for less-well studied species.

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species

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

Klippenstein, Stephen J.; Harding, Lawrence B.; Ruscic, Branko

Here, the fidelity of combustion simulations is strongly dependent on the accuracy of the underlying thermochemical properties for the core combustion species that arise as intermediates and products in the chemical conversion of most fuels. High level theoretical evaluations are coupled with a wide-ranging implementation of the Active Thermochemical Tables (ATcT) approach to obtain well-validated high fidelity predictions for the 0 K heat of formation for a large set of core combustion species. In particular, high level ab initio electronic structure based predictions are obtained for a set of 348 C, N, O, and H containing species, which corresponds tomore » essentially all core combustion species with 34 or fewer electrons. The theoretical analyses incorporate various high level corrections to base CCSD(T)/cc-pVnZ analyses (n = T or Q) using H 2, CH 4, H 2O, and NH 3 as references. Corrections for the complete-basis-set limit, higher-order excitations, anharmonic zeropoint energy, core–valence, relativistic, and diagonal Born–Oppenheimer effects are ordered in decreasing importance. Independent ATcT values are presented for a subset of 150 species. The accuracy of the theoretical predictions is explored through (i) examination of the magnitude of the various corrections, (ii) comparisons with other high level calculations, and (iii) through comparison with the ATcT values. The estimated 2σ uncertainties of the three methods devised here, ANL0, ANL0-F12, and ANL1, are in the range of ±1.0–1.5 kJ/mol for single-reference and moderately multireference species, for which the calculated higher order excitations are 5 kJ/mol or less. In addition to providing valuable references for combustion simulations, the subsequent inclusion of the current theoretical results into the ATcT thermochemical network is expected to significantly improve the thermochemical knowledge base for less-well studied species.« less

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species

DOE PAGES

Klippenstein, Stephen J.; Harding, Lawrence B.; Ruscic, Branko

2017-07-31

Here, the fidelity of combustion simulations is strongly dependent on the accuracy of the underlying thermochemical properties for the core combustion species that arise as intermediates and products in the chemical conversion of most fuels. High level theoretical evaluations are coupled with a wide-ranging implementation of the Active Thermochemical Tables (ATcT) approach to obtain well-validated high fidelity predictions for the 0 K heat of formation for a large set of core combustion species. In particular, high level ab initio electronic structure based predictions are obtained for a set of 348 C, N, O, and H containing species, which corresponds tomore » essentially all core combustion species with 34 or fewer electrons. The theoretical analyses incorporate various high level corrections to base CCSD(T)/cc-pVnZ analyses (n = T or Q) using H 2, CH 4, H 2O, and NH 3 as references. Corrections for the complete-basis-set limit, higher-order excitations, anharmonic zeropoint energy, core–valence, relativistic, and diagonal Born–Oppenheimer effects are ordered in decreasing importance. Independent ATcT values are presented for a subset of 150 species. The accuracy of the theoretical predictions is explored through (i) examination of the magnitude of the various corrections, (ii) comparisons with other high level calculations, and (iii) through comparison with the ATcT values. The estimated 2σ uncertainties of the three methods devised here, ANL0, ANL0-F12, and ANL1, are in the range of ±1.0–1.5 kJ/mol for single-reference and moderately multireference species, for which the calculated higher order excitations are 5 kJ/mol or less. In addition to providing valuable references for combustion simulations, the subsequent inclusion of the current theoretical results into the ATcT thermochemical network is expected to significantly improve the thermochemical knowledge base for less-well studied species.« less

Simulation-based local anaesthesia teaching enhances learning outcomes.

PubMed

Marei, H F; Al-Jandan, B A

2013-02-01

The aim of this study was to evaluate the efficacy of simulation-based local anaesthesia teaching strategies compared to the traditional classroom lecture format on the acquisition of knowledge by students. Two groups of 10 students each were included in our study. Each of the dental students was enrolled in their third year of the programme. None of the students had ever received instructions in local anaesthesia. Group I received a 45-min instructional module that was delivered in the classroom in the traditional PowerPoint lecture format. Group II received a 45-min instructional module in the simulation laboratory as a short tutorial that was followed by an integrated practical demonstration and a hands-on practice session using local anaesthesia simulation phantoms. An identical 15-question multiple-choice test was used to test student knowledge acquisition at the end of the given session. There was a statistically significant difference between the two groups, as the participants in group II had higher score results than those of group I. In contrast to the traditional classroom lecture format, simulation-based local anaesthesia teaching is an effective tool to enhance the acquisition of theoretical knowledge by students. © 2012 John Wiley & Sons A/S.

Multi-dimensional simulation package for ultrashort pulse laser-matter interactions

NASA Astrophysics Data System (ADS)

Suslova, Anastassiya; Hassanein, Ahmed

2017-10-01

Advanced simulation models recently became a popular tool of investigation of ultrashort pulse lasers (USPLs) to enhance understanding of the physics and allow minimizing the experimental costs for optimization of laser and target parameters for various applications. Our research interest is focused on developing multi-dimensional simulation package FEMTO-2D to investigate the USPL-matter interactions and laser induced effects. The package is based on solution of two heat conduction equations for electron and lattice sub-systems - enhanced two temperature model (TTM). We have implemented theoretical approach based on the collision theory to define the thermal dependence of target material optical properties and thermodynamic parameters. Our approach allowed elimination of fitted parameters commonly used in TTM based simulations. FEMTO-2D is used to simulated the light absorption and interactions for several metallic targets as a function of wavelength and pulse duration for wide range of laser intensity. The package has capability to consider different angles of incidence and polarization. It has also been used to investigate the damage threshold of the gold coated optical components with the focus on the role of the film thickness and substrate heat sink effect. This work was supported by the NSF, PIRE project.

Application of Psychological Theories in Agent-Based Modeling: The Case of the Theory of Planned Behavior.

PubMed

Scalco, Andrea; Ceschi, Andrea; Sartori, Riccardo

2018-01-01

It is likely that computer simulations will assume a greater role in the next future to investigate and understand reality (Rand & Rust, 2011). Particularly, agent-based models (ABMs) represent a method of investigation of social phenomena that blend the knowledge of social sciences with the advantages of virtual simulations. Within this context, the development of algorithms able to recreate the reasoning engine of autonomous virtual agents represents one of the most fragile aspects and it is indeed crucial to establish such models on well-supported psychological theoretical frameworks. For this reason, the present work discusses the application case of the theory of planned behavior (TPB; Ajzen, 1991) in the context of agent-based modeling: It is argued that this framework might be helpful more than others to develop a valid representation of human behavior in computer simulations. Accordingly, the current contribution considers issues related with the application of the model proposed by the TPB inside computer simulations and suggests potential solutions with the hope to contribute to shorten the distance between the fields of psychology and computer science.

[Research on Time-frequency Characteristics of Magneto-acoustic Signal of Different Thickness Medium Based on Wave Summing Method].

PubMed

Zhang, Shunqi; Yin, Tao; Ma, Ren; Liu, Zhipeng

2015-08-01

Functional imaging method of biological electrical characteristics based on magneto-acoustic effect gives valuable information of tissue in early tumor diagnosis, therein time and frequency characteristics analysis of magneto-acoustic signal is important in image reconstruction. This paper proposes wave summing method based on Green function solution for acoustic source of magneto-acoustic effect. Simulations and analysis under quasi 1D transmission condition are carried out to time and frequency characteristics of magneto-acoustic signal of models with different thickness. Simulation results of magneto-acoustic signal were verified through experiments. Results of the simulation with different thickness showed that time-frequency characteristics of magneto-acoustic signal reflected thickness of sample. Thin sample, which is less than one wavelength of pulse, and thick sample, which is larger than one wavelength, showed different summed waveform and frequency characteristics, due to difference of summing thickness. Experimental results verified theoretical analysis and simulation results. This research has laid a foundation for acoustic source and conductivity reconstruction to the medium with different thickness in magneto-acoustic imaging.

Dispersion and alignment of nanorods in cylindrical block copolymer thin films.

PubMed

Rasin, Boris; Chao, Huikuan; Jiang, Guoqian; Wang, Dongliang; Riggleman, Robert A; Composto, Russell J

2016-02-21

Although significant progress has been made in controlling the dispersion of spherical nanoparticles in block copolymer thin films, our ability to disperse and control the assembly of anisotropic nanoparticles into well-defined structures is lacking in comparison. Here we use a combination of experiments and field theoretic simulations to examine the assembly of gold nanorods (AuNRs) in a block copolymer. Experimentally, poly(2-vinylpyridine)-grafted AuNRs (P2VP-AuNRs) are incorporated into poly(styrene)-b-poly(2-vinylpyridine) (PS-b-P2VP) thin films with a vertical cylinder morphology. At sufficiently low concentrations, the AuNRs disperse in the block copolymer thin film. For these dispersed AuNR systems, atomic force microscopy combined with sequential ultraviolet ozone etching indicates that the P2VP-AuNRs segregate to the base of the P2VP cylinders. Furthermore, top-down transmission electron microscopy imaging shows that the P2VP-AuNRs mainly lie parallel to the substrate. Our field theoretic simulations indicate that the NRs are strongly attracted to the cylinder base where they can relieve the local stretching of the minority block of the copolymer. These simulations also indicate conditions that will drive AuNRs to adopt a vertical orientation, namely by increasing nanorod length and/or reducing the wetting of the short block towards the substrate.

Lattice-Boltzmann simulations of microswimmer-tracer interactions

NASA Astrophysics Data System (ADS)

de Graaf, Joost; Stenhammar, Joakim

2017-02-01

Hydrodynamic interactions in systems composed of self-propelled particles, such as swimming microorganisms and passive tracers, have a significant impact on the tracer dynamics compared to the equivalent "dry" sample. However, such interactions are often difficult to take into account in simulations due to their computational cost. Here, we perform a systematic investigation of swimmer-tracer interaction using an efficient force-counterforce-based lattice-Boltzmann (LB) algorithm [De Graaf et al., J. Chem. Phys. 144, 134106 (2016), 10.1063/1.4944962] in order to validate its ability to capture the relevant low-Reynolds-number physics. We show that the LB algorithm reproduces far-field theoretical results well, both in a system with periodic boundary conditions and in a spherical cavity with no-slip walls, for which we derive expressions here. The force-lattice coupling of the LB algorithm leads to a "smearing out" of the flow field, which strongly perturbs the tracer trajectories at close swimmer-tracer separations, and we analyze how this effect can be accurately captured using a simple renormalized hydrodynamic theory. Finally, we show that care must be taken when using LB algorithms to simulate systems of self-propelled particles, since its finite momentum transport time can lead to significant deviations from theoretical predictions based on Stokes flow. These insights should prove relevant to the future study of large-scale microswimmer suspensions using these methods.

Economic communication model set

NASA Astrophysics Data System (ADS)

Zvereva, Olga M.; Berg, Dmitry B.

2017-06-01

This paper details findings from the research work targeted at economic communications investigation with agent-based models usage. The agent-based model set was engineered to simulate economic communications. Money in the form of internal and external currencies was introduced into the models to support exchanges in communications. Every model, being based on the general concept, has its own peculiarities in algorithm and input data set since it was engineered to solve the specific problem. Several and different origin data sets were used in experiments: theoretic sets were estimated on the basis of static Leontief's equilibrium equation and the real set was constructed on the basis of statistical data. While simulation experiments, communication process was observed in dynamics, and system macroparameters were estimated. This research approved that combination of an agent-based and mathematical model can cause a synergetic effect.

Tunable nano-scale graphene-based devices in mid-infrared wavelengths composed of cylindrical resonators

NASA Astrophysics Data System (ADS)

Asgari, Somayyeh; Ghattan Kashani, Zahra; Granpayeh, Nosrat

2018-04-01

The performances of three optical devices including a refractive index sensor, a power splitter, and a 4-channel multi/demultiplexer based on graphene cylindrical resonators are proposed, analyzed, and simulated numerically by using the finite-difference time-domain method. The proposed sensor operates on the principle of the shift in resonance wavelength with a change in the refractive index of dielectric materials. The sensor sensitivity has been numerically derived. In addition, the performances of the power splitter and the multi/demultiplexer based on the variation of the resonance wavelengths of cylindrical resonator have been thoroughly investigated. The simulation results are in good agreement with the theoretical ones. Our studies demonstrate that the graphene based ultra-compact, nano-scale devices can be improved to be used as photonic integrated devices, optical switching, and logic gates.

Photonic microwave waveforms generation based on pulse carving and superposition in time-domain

NASA Astrophysics Data System (ADS)

Xia, Yi; Jiang, Yang; Zi, Yuejiao; He, Yutong; Tian, Jing; Zhang, Xiaoyu; Luo, Hao; Dong, Ruyang

2018-05-01

A novel photonic approach for various microwave waveforms generation based on time-domain synthesis is theoretically analyzed and experimentally investigated. In this scheme, two single-drive Mach-Zehnder modulators are used for pulses shaping. After shifting the phase and implementing envelopes superposition of the pulses, desired waveforms can be achieved in time-domain. The theoretic analysis and simulations are presented. In the experimental demonstrations, a triangular waveform, square waveform, and half duty cycle sawtooth (or reversed-sawtooth) waveform are generated successfully. By utilizing time multiplexing technique, a frequency-doubled sawtooth (or reversed-sawtooth) waveform with 100% duty cycle can be obtained. In addition, a fundamental frequency sawtooth (or reversed-sawtooth) waveform with 100% duty cycle can also be achieved by the superposition of square waveform and frequency-doubled sawtooth waveform.

Carbon isotope composition of ambient CO2 and recycling: a matrix simulation model

USGS Publications Warehouse

da Silveira Lobo Sternberg, Leonel; DeAngelis, Donald L.

2002-01-01

The relationship between isotopic composition and concentration of ambient CO2 in a canopy and its associated convective boundary layer was modeled. The model divides the canopy and convective boundary layer into several layers. Photosynthesis, respiration, and exchange between each layer can be simulated by matrix equations. This simulation can be used to calculate recycling; defined here as the amount of respired CO2 re-fixed by photosynthesis relative to the total amount of respired CO2. At steady state the matrix equations can be solved for the canopy and convective boundary layer CO2 concentration and isotopic profile, which can be used to calculate a theoretical recycling index according to a previously developed equation. There is complete agreement between simulated and theoretical recycling indices for different exchange scenarios. Recycling indices from a simulation of gas exchange between a heterogeneous vegetation canopy and the troposphere also agreed with a more generalized form of the theoretical recycling equation developed here.

A Component-Based FPGA Design Framework for Neuronal Ion Channel Dynamics Simulations

PubMed Central

Mak, Terrence S. T.; Rachmuth, Guy; Lam, Kai-Pui; Poon, Chi-Sang

2008-01-01

Neuron-machine interfaces such as dynamic clamp and brain-implantable neuroprosthetic devices require real-time simulations of neuronal ion channel dynamics. Field Programmable Gate Array (FPGA) has emerged as a high-speed digital platform ideal for such application-specific computations. We propose an efficient and flexible component-based FPGA design framework for neuronal ion channel dynamics simulations, which overcomes certain limitations of the recently proposed memory-based approach. A parallel processing strategy is used to minimize computational delay, and a hardware-efficient factoring approach for calculating exponential and division functions in neuronal ion channel models is used to conserve resource consumption. Performances of the various FPGA design approaches are compared theoretically and experimentally in corresponding implementations of the AMPA and NMDA synaptic ion channel models. Our results suggest that the component-based design framework provides a more memory economic solution as well as more efficient logic utilization for large word lengths, whereas the memory-based approach may be suitable for time-critical applications where a higher throughput rate is desired. PMID:17190033

Partial Variance of Increments Method in Solar Wind Observations and Plasma Simulations

NASA Astrophysics Data System (ADS)

Greco, A.; Matthaeus, W. H.; Perri, S.; Osman, K. T.; Servidio, S.; Wan, M.; Dmitruk, P.

2018-02-01

The method called "PVI" (Partial Variance of Increments) has been increasingly used in analysis of spacecraft and numerical simulation data since its inception in 2008. The purpose of the method is to study the kinematics and formation of coherent structures in space plasmas, a topic that has gained considerable attention, leading the development of identification methods, observations, and associated theoretical research based on numerical simulations. This review paper will summarize key features of the method and provide a synopsis of the main results obtained by various groups using the method. This will enable new users or those considering methods of this type to find details and background collected in one place.

IRFK2D: a computer program for simulating intrinsic random functions of order k

NASA Astrophysics Data System (ADS)

Pardo-Igúzquiza, Eulogio; Dowd, Peter A.

2003-07-01

IRFK2D is an ANSI Fortran-77 program that generates realizations of an intrinsic function of order k (with k equal to 0, 1 or 2) with a permissible polynomial generalized covariance model. The realizations may be non-conditional or conditioned to the experimental data. The turning bands method is used to generate realizations in 2D and 3D from simulations of an intrinsic random function of order k along lines that span the 2D or 3D space. The program generates two output files, the first containing the simulated values and the second containing the theoretical generalized variogram for different directions together with the theoretical model. The experimental variogram is calculated from the simulated values while the theoretical variogram is the specified generalized covariance model. The generalized variogram is used to assess the quality of the simulation as measured by the extent to which the generalized covariance is reproduced by the simulation. The examples given in this paper indicate that IRFK2D is an efficient implementation of the methodology.

Coherent and incoherent ultrasound backscatter from cell aggregates.

PubMed

de Monchy, Romain; Destrempes, François; Saha, Ratan K; Cloutier, Guy; Franceschini, Emilie

2016-09-01

The effective medium theory (EMT) was recently developed to model the ultrasound backscatter from aggregating red blood cells [Franceschini, Metzger, and Cloutier, IEEE Trans. Ultrason. Ferroelectr. Freq. Control 58, 2668-2679 (2011)]. The EMT assumes that aggregates can be treated as homogeneous effective scatterers, which have effective properties determined by the aggregate compactness and the acoustical characteristics of the cells and the surrounding medium. In this study, the EMT is further developed to decompose the differential backscattering cross section of a single cell aggregate into coherent and incoherent components. The coherent component corresponds to the squared norm of the average scattering amplitude from the effective scatterer, and the incoherent component considers the variance of the scattering amplitude (i.e., the mean squared norm of the fluctuation of the scattering amplitude around its mean) within the effective scatterer. A theoretical expression for the incoherent component based on the structure factor is proposed and compared with another formulation based on the Gaussian direct correlation function. This theoretical improvement is assessed using computer simulations of ultrasound backscatter from aggregating cells. The consideration of the incoherent component based on the structure factor allows us to approximate the simulations satisfactorily for a product of the wavenumber times the aggregate radius kr ag around 2.

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

DOE PAGES

Sornborger, Andrew Tyler; Stancil, Phillip; Geller, Michael R.

2018-03-22

Here, one of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputedmore » potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born–Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3–8 channels and circuit depths < 1000.« less

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

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

Sornborger, Andrew Tyler; Stancil, Phillip; Geller, Michael R.

Here, one of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputedmore » potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born–Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3–8 channels and circuit depths < 1000.« less

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

NASA Astrophysics Data System (ADS)

Sornborger, Andrew T.; Stancil, Phillip; Geller, Michael R.

2018-05-01

One of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputed potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born-Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈ 10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3-8 channels and circuit depths < 1000.

Theoretical Analysis of Novel Quasi-3D Microscopy of Cell Deformation

PubMed Central

Qiu, Jun; Baik, Andrew D.; Lu, X. Lucas; Hillman, Elizabeth M. C.; Zhuang, Zhuo; Guo, X. Edward

2012-01-01

A novel quasi-three-dimensional (quasi-3D) microscopy technique has been developed to enable visualization of a cell under dynamic loading in two orthogonal planes simultaneously. The three-dimensional (3D) dynamics of the mechanical behavior of a cell under fluid flow can be examined at a high temporal resolution. In this study, a numerical model of a fluorescently dyed cell was created in 3D space, and the cell was subjected to uniaxial deformation or unidirectional fluid shear flow via finite element analysis (FEA). Therefore, the intracellular deformation in the simulated cells was exactly prescribed. Two-dimensional fluorescent images simulating the quasi-3D technique were created from the cell and its deformed states in 3D space using a point-spread function (PSF) and a convolution operation. These simulated original and deformed images were processed by a digital image correlation technique to calculate quasi-3D-based intracellular strains. The calculated strains were compared to the prescribed strains, thus providing a theoretical basis for the measurement of the accuracy of quasi-3D and wide-field microscopy-based intracellular strain measurements against the true 3D strains. The signal-to-noise ratio (SNR) of the simulated quasi-3D images was also modulated using additive Gaussian noise, and a minimum SNR of 12 was needed to recover the prescribed strains using digital image correlation. Our computational study demonstrated that quasi-3D strain measurements closely recovered the true 3D strains in uniform and fluid flow cellular strain states to within 5% strain error. PMID:22707985

Software platform for simulation of a prototype proton CT scanner.

PubMed

Giacometti, Valentina; Bashkirov, Vladimir A; Piersimoni, Pierluigi; Guatelli, Susanna; Plautz, Tia E; Sadrozinski, Hartmut F-W; Johnson, Robert P; Zatserklyaniy, Andriy; Tessonnier, Thomas; Parodi, Katia; Rosenfeld, Anatoly B; Schulte, Reinhard W

2017-03-01

Proton computed tomography (pCT) is a promising imaging technique to substitute or at least complement x-ray CT for more accurate proton therapy treatment planning as it allows calculating directly proton relative stopping power from proton energy loss measurements. A proton CT scanner with a silicon-based particle tracking system and a five-stage scintillating energy detector has been completed. In parallel a modular software platform was developed to characterize the performance of the proposed pCT. The modular pCT software platform consists of (1) a Geant4-based simulation modeling the Loma Linda proton therapy beam line and the prototype proton CT scanner, (2) water equivalent path length (WEPL) calibration of the scintillating energy detector, and (3) image reconstruction algorithm for the reconstruction of the relative stopping power (RSP) of the scanned object. In this work, each component of the modular pCT software platform is described and validated with respect to experimental data and benchmarked against theoretical predictions. In particular, the RSP reconstruction was validated with both experimental scans, water column measurements, and theoretical calculations. The results show that the pCT software platform accurately reproduces the performance of the existing prototype pCT scanner with a RSP agreement between experimental and simulated values to better than 1.5%. The validated platform is a versatile tool for clinical proton CT performance and application studies in a virtual setting. The platform is flexible and can be modified to simulate not yet existing versions of pCT scanners and higher proton energies than those currently clinically available. © 2017 American Association of Physicists in Medicine.

Game Theoretic Modeling of Water Resources Allocation Under Hydro-Climatic Uncertainty

NASA Astrophysics Data System (ADS)

Brown, C.; Lall, U.; Siegfried, T.

2005-12-01

Typical hydrologic and economic modeling approaches rely on assumptions of climate stationarity and economic conditions of ideal markets and rational decision-makers. In this study, we incorporate hydroclimatic variability with a game theoretic approach to simulate and evaluate common water allocation paradigms. Game Theory may be particularly appropriate for modeling water allocation decisions. First, a game theoretic approach allows economic analysis in situations where price theory doesn't apply, which is typically the case in water resources where markets are thin, players are few, and rules of exchange are highly constrained by legal or cultural traditions. Previous studies confirm that game theory is applicable to water resources decision problems, yet applications and modeling based on these principles is only rarely observed in the literature. Second, there are numerous existing theoretical and empirical studies of specific games and human behavior that may be applied in the development of predictive water allocation models. With this framework, one can evaluate alternative orderings and rules regarding the fraction of available water that one is allowed to appropriate. Specific attributes of the players involved in water resources management complicate the determination of solutions to game theory models. While an analytical approach will be useful for providing general insights, the variety of preference structures of individual players in a realistic water scenario will likely require a simulation approach. We propose a simulation approach incorporating the rationality, self-interest and equilibrium concepts of game theory with an agent-based modeling framework that allows the distinct properties of each player to be expressed and allows the performance of the system to manifest the integrative effect of these factors. Underlying this framework, we apply a realistic representation of spatio-temporal hydrologic variability and incorporate the impact of decision-making a priori to hydrologic realizations and those made a posteriori on alternative allocation mechanisms. Outcomes are evaluated in terms of water productivity, net social benefit and equity. The performance of hydro-climate prediction modeling in each allocation mechanism will be assessed. Finally, year-to-year system performance and feedback pathways are explored. In this way, the system can be adaptively managed toward equitable and efficient water use.

Estimation of state and material properties during heat-curing molding of composite materials using data assimilation: A numerical study.

PubMed

Matsuzaki, Ryosuke; Tachikawa, Takeshi; Ishizuka, Junya

2018-03-01

Accurate simulations of carbon fiber-reinforced plastic (CFRP) molding are vital for the development of high-quality products. However, such simulations are challenging and previous attempts to improve the accuracy of simulations by incorporating the data acquired from mold monitoring have not been completely successful. Therefore, in the present study, we developed a method to accurately predict various CFRP thermoset molding characteristics based on data assimilation, a process that combines theoretical and experimental values. The degree of cure as well as temperature and thermal conductivity distributions during the molding process were estimated using both temperature data and numerical simulations. An initial numerical experiment demonstrated that the internal mold state could be determined solely from the surface temperature values. A subsequent numerical experiment to validate this method showed that estimations based on surface temperatures were highly accurate in the case of degree of cure and internal temperature, although predictions of thermal conductivity were more difficult.

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

PubMed Central

Zhou, Yu-Ping; Jiang, Jin-Wu

2017-01-01

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

A new frequency matching technique for FRF-based model updating

NASA Astrophysics Data System (ADS)

Yang, Xiuming; Guo, Xinglin; Ouyang, Huajiang; Li, Dongsheng

2017-05-01

Frequency Response Function (FRF) residues have been widely used to update Finite Element models. They are a kind of original measurement information and have the advantages of rich data and no extraction errors, etc. However, like other sensitivity-based methods, an FRF-based identification method also needs to face the ill-conditioning problem which is even more serious since the sensitivity of the FRF in the vicinity of a resonance is much greater than elsewhere. Furthermore, for a given frequency measurement, directly using a theoretical FRF at a frequency may lead to a huge difference between the theoretical FRF and the corresponding experimental FRF which finally results in larger effects of measurement errors and damping. Hence in the solution process, correct selection of the appropriate frequency to get the theoretical FRF in every iteration in the sensitivity-based approach is an effective way to improve the robustness of an FRF-based algorithm. A primary tool for right frequency selection based on the correlation of FRFs is the Frequency Domain Assurance Criterion. This paper presents a new frequency selection method which directly finds the frequency that minimizes the difference of the order of magnitude between the theoretical and experimental FRFs. A simulated truss structure is used to compare the performance of different frequency selection methods. For the sake of reality, it is assumed that not all the degrees of freedom (DoFs) are available for measurement. The minimum number of DoFs required in each approach to correctly update the analytical model is regarded as the right identification standard.

Theoretical and simulation research of hydrodynamic instabilities in inertial-confinement fusion implosions

NASA Astrophysics Data System (ADS)

Wang, LiFeng; Ye, WenHua; He, XianTu; Wu, JunFeng; Fan, ZhengFeng; Xue, Chuang; Guo, HongYu; Miao, WenYong; Yuan, YongTeng; Dong, JiaQin; Jia, Guo; Zhang, Jing; Li, YingJun; Liu, Jie; Wang, Min; Ding, YongKun; Zhang, WeiYan

2017-05-01

Inertial fusion energy (IFE) has been considered a promising, nearly inexhaustible source of sustainable carbon-free power for the world's energy future. It has long been recognized that the control of hydrodynamic instabilities is of critical importance for ignition and high-gain in the inertial-confinement fusion (ICF) hot-spot ignition scheme. In this mini-review, we summarize the progress of theoretical and simulation research of hydrodynamic instabilities in the ICF central hot-spot implosion in our group over the past decade. In order to obtain sufficient understanding of the growth of hydrodynamic instabilities in ICF, we first decompose the problem into different stages according to the implosion physics processes. The decomposed essential physics pro- cesses that are associated with ICF implosions, such as Rayleigh-Taylor instability (RTI), Richtmyer-Meshkov instability (RMI), Kelvin-Helmholtz instability (KHI), convergent geometry effects, as well as perturbation feed-through are reviewed. Analyti- cal models in planar, cylindrical, and spherical geometries have been established to study different physical aspects, including density-gradient, interface-coupling, geometry, and convergent effects. The influence of ablation in the presence of preheating on the RTI has been extensively studied by numerical simulations. The KHI considering the ablation effect has been discussed in detail for the first time. A series of single-mode ablative RTI experiments has been performed on the Shenguang-II laser facility. The theoretical and simulation research provides us the physical insights of linear and weakly nonlinear growths, and nonlinear evolutions of the hydrodynamic instabilities in ICF implosions, which has directly supported the research of ICF ignition target design. The ICF hot-spot ignition implosion design that uses several controlling features, based on our current understanding of hydrodynamic instabilities, to address shell implosion stability, has been briefly described, several of which are novel.

Geometric characterization and simulation of planar layered elastomeric fibrous biomaterials

PubMed Central

Carleton, James B.; D'Amore, Antonio; Feaver, Kristen R.; Rodin, Gregory J.; Sacks, Michael S.

2014-01-01

Many important biomaterials are composed of multiple layers of networked fibers. While there is a growing interest in modeling and simulation of the mechanical response of these biomaterials, a theoretical foundation for such simulations has yet to be firmly established. Moreover, correctly identifying and matching key geometric features is a critically important first step for performing reliable mechanical simulations. The present work addresses these issues in two ways. First, using methods of geometric probability we develop theoretical estimates for the mean linear and areal fiber intersection densities for two-dimensional fibrous networks. These densities are expressed in terms of the fiber density and the orientation distribution function, both of which are relatively easy-to-measure properties. Secondly, we develop a random walk algorithm for geometric simulation of two-dimensional fibrous networks which can accurately reproduce the prescribed fiber density and orientation distribution function. Furthermore, the linear and areal fiber intersection densities obtained with the algorithm are in agreement with the theoretical estimates. Both theoretical and computational results are compared with those obtained by post-processing of SEM images of actual scaffolds. These comparisons reveal difficulties inherent to resolving fine details of multilayered fibrous networks. The methods provided herein can provide a rational means to define and generate key geometric features from experimentally measured or prescribed scaffold structural data. PMID:25311685

Temperature-dependent spectral linewidths of terahertz Bloch oscillations in biased semiconductor superlattices

NASA Astrophysics Data System (ADS)

Unuma, Takeya; Matsuda, Aleph

2018-04-01

We investigate temperature-dependent spectral linewidths of Bloch oscillations in biased semiconductor superlattices experimentally and theoretically. The spectral linewidth in a GaAs-based superlattice determined by terahertz emission spectroscopy becomes larger gradually as temperature increases from 80 to 320 K. This behavior can be quantitatively reproduced by a microscopic theory of the spectral linewidth that has been extended to treat the phonon scattering and interface roughness scattering of electrons on a Wannier-Stark ladder. A detailed comparison between the terahertz measurements and theoretical simulations reveals that the LO phonon absorption process governs the increase in the spectral linewidth with increasing temperature.

Large scale surface flow generation in driven suspensions of magnetic microparticles: Experiment, theoretical model and simulations

NASA Astrophysics Data System (ADS)

Belkin, Maxim; Snezhko, Alexey; Aranson, Igor

2007-03-01

Nontrivially ordered dynamic self-assembled snake-like structures are formed in an ensemble of magnetic microparticles suspended over a fluid surface and energized by an external alternating magnetic field. Formation and existence of such structures is always accompanied by flows which form vortices. These large-scale vortices can be very fast and are crucial for snake formation/destruction. We introduce theoretical model based on Ginzburg-Landau equation for parametrically excited surface waves coupled to conservation law for particle density and Navier-Stokes equation for water flows. The developed model successfully describes snake generation, accounts for flows and reproduces most experimental results observed.

All-optical clocked delay flip-flop using a single terahertz optical asymmetric demultiplexer-based switch: a theoretical study.

PubMed

Chattopadhyay, Tanay

2010-10-01

A flip-flop (FF) is a kind of latch and the simplest form of memory device, which stores various values either temporarily or permanently. Optical FF memories form a fundamental building block for all-optical packet switches in next-generation communication networks. An all-optical clocked delay FF using a single terahertz optical asymmetric demultiplexer-based interferometric switch is proposed and described. Numerical simulation results are also reported.

A biomechanical model for fibril recruitment: Evaluation in tendons and arteries.

PubMed

Bevan, Tim; Merabet, Nadege; Hornsby, Jack; Watton, Paul N; Thompson, Mark S

2018-06-06

Simulations of soft tissue mechanobiological behaviour are increasingly important for clinical prediction of aneurysm, tendinopathy and other disorders. Mechanical behaviour at low stretches is governed by fibril straightening, transitioning into load-bearing at recruitment stretch, resulting in a tissue stiffening effect. Previous investigations have suggested theoretical relationships between stress-stretch measurements and recruitment probability density function (PDF) but not derived these rigorously nor evaluated these experimentally. Other work has proposed image-based methods for measurement of recruitment but made use of arbitrary fibril critical straightness parameters. The aim of this work was to provide a sound theoretical basis for estimating recruitment PDF from stress-stretch measurements and to evaluate this relationship using image-based methods, clearly motivating the choice of fibril critical straightness parameter in rat tail tendon and porcine artery. Rigorous derivation showed that the recruitment PDF may be estimated from the second stretch derivative of the first Piola-Kirchoff tissue stress. Image-based fibril recruitment identified the fibril straightness parameter that maximised Pearson correlation coefficients (PCC) with estimated PDFs. Using these critical straightness parameters the new method for estimating recruitment PDF showed a PCC with image-based measures of 0.915 and 0.933 for tendons and arteries respectively. This method may be used for accurate estimation of fibril recruitment PDF in mechanobiological simulation where fibril-level mechanical parameters are important for predicting cell behaviour. Copyright © 2018 Elsevier Ltd. All rights reserved.

Simulation teaching method in Engineering Optics

NASA Astrophysics Data System (ADS)

Lu, Qieni; Wang, Yi; Li, Hongbin

2017-08-01

We here introduce a pedagogical method of theoretical simulation as one major means of the teaching process of "Engineering Optics" in course quality improvement action plan (Qc) in our school. Students, in groups of three to five, complete simulations of interference, diffraction, electromagnetism and polarization of light; each student is evaluated and scored in light of his performance in the interviews between the teacher and the student, and each student can opt to be interviewed many times until he is satisfied with his score and learning. After three years of Qc practice, the remarkable teaching and learning effect is obatined. Such theoretical simulation experiment is a very valuable teaching method worthwhile for physical optics which is highly theoretical and abstruse. This teaching methodology works well in training students as to how to ask questions and how to solve problems, which can also stimulate their interest in research learning and their initiative to develop their self-confidence and sense of innovation.

Simulation Study on the Deflection Response of the 921A Steel thin plate under Explosive Impact Load

NASA Astrophysics Data System (ADS)

Zhang, Yu-Xiang; Chen, Fang; Han, Yan

2018-03-01

The Ship cabin would be subject to high-intensity shock wave load when it is attacked by anti-ship weapons, causing its side board damaged. The time course of the deflection of the thin plate made of 921A steel in different initial conditions under the impact load is researched by theoretical analysis and numerical simulation. According to the theory of elastic-plastic deformation of the thin plate, the dynamic response equation of the thin plate under the explosion impact load is established with the method of energy, and the theoretical calculation value is compared with the result from the simulation method. It proved that the theoretical calculation method has better reliability and accuracy in different boundary size.

Molecular Dynamic Simulations of Interaction of an AFM Probe with the Surface of an SCN Sample

NASA Technical Reports Server (NTRS)

Bune, Adris; Kaukler, William; Rose, M. Franklin (Technical Monitor)

2001-01-01

Molecular dynamic (MD) simulations is conducted in order to estimate forces of probe-substrate interaction in the Atomic Force Microscope (AFM). First a review of available molecular dynamic techniques is given. Implementation of MD simulation is based on an object-oriented code developed at the University of Delft. Modeling of the sample material - succinonitrile (SCN) - is based on the Lennard-Jones potentials. For the polystyrene probe an atomic interaction potential is used. Due to object-oriented structure of the code modification of an atomic interaction potential is straight forward. Calculation of melting temperature is used for validation of the code and of the interaction potentials. Various fitting parameters of the probe-substrate interaction potentials are considered, as potentials fitted to certain properties and temperature ranges may not be reliable for the others. This research provides theoretical foundation for an interpretation of actual measurements of an interaction forces using AFM.

The research of hourglass worm dynamic balancing simulation based on SolidWorks motion

NASA Astrophysics Data System (ADS)

Wang, Zhuangzhuang; Yang, Jie; Liu, Pingyi; Zhao, Junpeng

2018-02-01

Hourglass worm is extensively used in industry due to its characteristic of heavy-load and a large reduction ratio. Varying sizes of unbalanced mass distribution appeared in the design of a single head worm. With machines developing towards higher speed and precision, the vibration and shock caused by the unbalanced mass distribution of rotating parts must be considered. Therefore, the balance grade of these parts must meet higher requirements. A method based on theoretical analysis and SolidWorks motion software simulation is presented in this paper; the virtual dynamic balance simulation test of the hourglass worm was carried out during the design of the product, so as to ensure that the hourglass worm meet the requirements of dynamic balance in the design process. This can effectively support the structural design of the hourglass worm and provide a way of thinking and designing the same type of products.

Molecular dynamics simulation of premelting and melting phase transitions in stoichiometric uranium dioxide

NASA Astrophysics Data System (ADS)

Yakub, Eugene; Ronchi, Claudio; Staicu, Dragos

2007-09-01

Results of molecular dynamics (MD) simulation of UO2 in a wide temperature range are presented and discussed. A new approach to the calibration of a partly ionic Busing-Ida-type model is proposed. A potential parameter set is obtained reproducing the experimental density of solid UO2 in a wide range of temperatures. A conventional simulation of the high-temperature stoichiometric UO2 on large MD cells, based on a novel fast method of computation of Coulomb forces, reveals characteristic features of a premelting λ transition at a temperature near to that experimentally observed (Tλ=2670K ). A strong deviation from the Arrhenius behavior of the oxygen self-diffusion coefficient was found in the vicinity of the transition point. Predictions for liquid UO2, based on the same potential parameter set, are in good agreement with existing experimental data and theoretical calculations.

Theoretical and experimental investigations on high peak power Q-switched Nd:YAG laser at 1112 nm

NASA Astrophysics Data System (ADS)

He, Miao; Yang, Feng; Wang, Zhi-Chao; Gao, Hong-Wei; Yuan, Lei; Li, Chen-Long; Zong, Nan; Shen, Yu; Bo, Yong; Peng, Qin-Jun; Cui, Da-Fu; Xu, Zu-Yan

2018-07-01

We report on the experimental measurement and theoretical analysis on a Q-switched high peak power laser diode (LD) side-pumped 1112 nm Nd:YAG laser by means of special mirrors coating design in cavity. In theory, a numerical model, based on four-wavelength rate equations, is performed to analyze the competition process of different gain lines and the output characteristics of the Q-switched Nd:YAG laser. In the experiment, a maximum output power of 25.2 W with beam quality factor M2 of 1.46 is obtained at the pulse repetition rate of 2 kHz and 210 ns of pulse width, corresponding to a pulse energy and peak power of 12.6 mJ and 60 kW, respectively. The experimental data agree well with the theoretical simulation results.

Does the U.S. exercise contagion on Italy? A theoretical model and empirical evidence

NASA Astrophysics Data System (ADS)

Cerqueti, Roy; Fenga, Livio; Ventura, Marco

2018-06-01

This paper deals with the theme of contagion in financial markets. At this aim, we develop a model based on Mixed Poisson Processes to describe the abnormal returns of financial markets of two considered countries. In so doing, the article defines the theoretical conditions to be satisfied in order to state that one of them - the so-called leader - exercises contagion on the others - the followers. Specifically, we employ an invariant probabilistic result stating that a suitable transformation of a Mixed Poisson Process is still a Mixed Poisson Process. The theoretical claim is validated by implementing an extensive simulation analysis grounded on empirical data. The countries considered are the U.S. (as the leader) and Italy (as the follower) and the period under scrutiny is very large, ranging from 1970 to 2014.

A High Performance Computing Framework for Physics-based Modeling and Simulation of Military Ground Vehicles

DTIC Science & Technology

2011-03-25

number one and Nebulae at number three. Both systems rely on GPU co-processing and use Intel Xeon processors cards and NVIDIA Tesla C2050 GPUs. In...spite of a theoretical peak capability of almost 3 Petaflop/s, Nebulae clocked at 1.271 PFlop/s when running the Linpack benchmark, which puts it

A Point Rainfall Generator With Internal Storm Structure

NASA Astrophysics Data System (ADS)

Marien, J. L.; Vandewiele, G. L.

1986-04-01

A point rainfall generator is a probabilistic model for the time series of rainfall as observed in one geographical point. The main purpose of such a model is to generate long synthetic sequences of rainfall for simulation studies. The present generator is a continuous time model based on 13.5 years of 10-min point rainfalls observed in Belgium and digitized with a resolution of 0.1 mm. The present generator attempts to model all features of the rainfall time series which are important for flood studies as accurately as possible. The original aspects of the model are on the one hand the way in which storms are defined and on the other hand the theoretical model for the internal storm characteristics. The storm definition has the advantage that the important characteristics of successive storms are fully independent and very precisely modelled, even on time bases as small as 10 min. The model of the internal storm characteristics has a strong theoretical structure. This fact justifies better the extrapolation of this model to severe storms for which the data are very sparse. This can be important when using the model to simulate severe flood events.

Structural investigation of the cocrystal formed between 5-fluorocytosine and fumaric acid based on vibrational spectroscopic technique

NASA Astrophysics Data System (ADS)

Du, Yong; Cai, Qiang; Xue, Jiadan; Zhang, Qi; Qin, Dan

2017-05-01

The vibrational spectra of 5-fluorocytosine, fumaric acid and their cocrystal were measured using terahertz time-domain spectroscopy (THz-TDS) and Raman spectroscopy at room temperature. Experimental THz results show that the cocrystal has distinct fingerprint spectra in terahertz region. The absorption peaks observed in the terahertz spectra of the cocrystal were at 0.61 and 0.91 THz. These are quite different from corresponding raw starting materials. Raman spectra also show similar results about differences between the cocrystal and corresponding raw starting materials. Density functional theory (DFT) was used to simulate the structure of the possible salt form and the cocrystal form between 5-fluorocytosine and fumaric acid. The theoretical terahertz result shows that the cocrystal form has absorption at 0.62 and 0.87 THz, which is in agreement with the experimental result. The theoretical Raman result also indicates that the cocrystal form has more possibilities than the salt form. So, it is more reasonable that the structure between 5-fluorocytosine and fumaric acid could be the corresponding cocrystal form. The characteristic bands of the cocrystal between 5-fluorocytosine and fumaric acid are also assigned based on the simulation results from the DFT calculation.

Far-from-equilibrium bidirectional transport system with constrained entrances competing for pool of limited resources

NASA Astrophysics Data System (ADS)

Verma, Atul Kumar; Sharma, Natasha; Gupta, Arvind Kumar

2018-02-01

Motivated by the wide occurrence of limited resources in many real-life systems, we investigate two-lane totally asymmetric simple exclusion process with constrained entrances under finite supply of particles. We analyze the system within the framework of mean-field theory and examine various complex phenomena, including phase separation, phase transition, and symmetry breaking. Based on the theoretical analysis, we analytically derive the phase boundaries for various symmetric as well as asymmetric phases. It has been observed that the symmetry-breaking phenomenon initiates even for very small number of particles in the system. The phases with broken symmetry originates as shock-low density phase under limited resources, which is in contrast to the scenario with infinite number of particles. As expected, the symmetry breaking continues to persist even for higher values of system particles. Seven stationary phases are observed, with three of them exhibiting symmetry-breaking phenomena. The critical values of a total number of system particles, beyond which various symmetrical and asymmetrical phases appear and disappear are identified. Theoretical outcomes are supported by extensive Monte Carlo simulations. Finally, the size-scaling effect and symmetry-breaking phenomenon on the simulation results have also been examined based on particle density histograms.

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

Herraiz, Joaquin Lopez

Experimental coincidence cross section and transverse-longitudinal asymmetry ATL have been obtained for the quasielastic (e,e'p) reaction in 16O, 12C, and {sup 208}Pb in constant q-ω kinematics in the missing momentum range -350 < p miss < 350 MeV/c. In these experiments, performed in experimental Hall A of the Thomas Jefferson National Accelerator Facility (JLAB), the beam energy and the momentum and angle of the scattered electrons were kept fixed, while the angle between the proton momentum and the momentum transfer q was varied in order to map out the missing momentum distribution. The experimental cross section and A TL asymmetrymore » have been compared with Monte Carlo simulations based on Distorted Wave Impulse Approximation (DWIA) calculations with both relativistic and non-relativistic spinor structure. The spectroscopic factors obtained for both models are in agreement with previous experimental values, while A TL measurements favor the relativistic DWIA calculation. This thesis describes the details of the experimental setup, the calibration of the spectrometers, the techniques used in the data analysis to derive the final cross sections and the A TL, the ingredients of the theoretical calculations employed and the comparison of the results with the simulations based on these theoretical models.« less

Simulations of NLC formation using a microphysical model driven by three-dimensional dynamics

NASA Astrophysics Data System (ADS)

Kirsch, Annekatrin; Becker, Erich; Rapp, Markus; Megner, Linda; Wilms, Henrike

2014-05-01

Noctilucent clouds (NLCs) represent an optical phenomenon occurring in the polar summer mesopause region. These clouds have been known since the late 19th century. Current physical understanding of NLCs is based on numerous observational and theoretical studies, in recent years especially observations from satellites and by lidars from ground. Theoretical studies based on numerical models that simulate NLCs with the underlying microphysical processes are uncommon. Up to date no three-dimensional numerical simulations of NLCs exist that take all relevant dynamical scales into account, i.e., from the planetary scale down to gravity waves and turbulence. Rather, modeling is usually restricted to certain flow regimes. In this study we make a more rigorous attempt and simulate NLC formation in the environment of the general circulation of the mesopause region by explicitly including gravity waves motions. For this purpose we couple the Community Aerosol and Radiation Model for Atmosphere (CARMA) to gravity-wave resolving dynamical fields simulated beforehand with the Kuehlungsborn Mechanistic Circulation Model (KMCM). In our case, the KMCM is run with a horizontal resolution of T120 which corresponds to a minimum horizontal wavelength of 350 km. This restriction causes the resolved gravity waves to be somewhat biased to larger scales. The simulated general circulation is dynamically controlled by these waves in a self-consitent fashion and provides realistic temperatures and wind-fields for July conditions. Assuming a water vapor mixing ratio profile in agreement with current observations results in reasonable supersaturations of up to 100. In a first step, CARMA is applied to a horizontal section covering the Northern hemisphere. The vertical resolution is 120 levels ranging from 72 to 101 km. In this paper we will present initial results of this coupled dynamical microphysical model focussing on the interaction of waves and turbulent diffusion with NLC-microphysics.

Reform and practice for photoelectric specialty experimental teaching based on virtual simulation experiment platform

NASA Astrophysics Data System (ADS)

Ye, Yan; Lv, Qingsong; Wu, Maocheng; Xu, Yishen; Gu, Jihua

2017-08-01

In view of some problems about the traditional photoelectric specialty experimental teaching process, such as separation of theoretical teaching and practical teaching, immobilization of experimental teaching contents, low quality of experiments and no obvious effect, we explored and practiced a new experimental teaching model of "theoretical teaching, virtual simulation and physical experiment", which combined the characteristics of photoelectric information science and engineering major and the essential requirements of engineering innovation talents cultivation. The virtual simulation experiment platform has many advantages, such as high performance-to-price ratio, easy operation and open experimental process, which makes virtual simulation combine physical experiment, complete each other with virtual for practical. After the users log into the virtual simulation experimental platform, they will first study the contents of the experiment, clarify the purpose and requirements of the experiment, master the method of using the instrument and the relevant notes, and then use the experimental instruments provided by the platform to build the corresponding experimental system. Once the experimenter's optical path is set incorrectly or the instrument parameters are set incorrectly, the error or warning message will be automatically triggered, and the reference information will be given instructing the student to complete the correct experimental operation. The results of our practice in recent years show that the teaching reform of the photoelectric specialty experiments has not only brought great convenience to the experimental teaching management, broadened the students' thinking and vision, enhanced the students' experimental skills and comprehensive qualities, but also made the students participate in the experiment with their enthusiasm. During the construction of experiment programs, the students' engineering practical ability and independent innovation awareness has been improved greatly. In the next time, based on the development trend of optoelectronic discipline and our own major characteristics, we will further perfect and enrich the construction of virtual simulation experimental platform and continuously improve the quality of experimental teaching.

Evaluation of Simulation Models that Estimate the Effect of Dietary Strategies on Nutritional Intake: A Systematic Review.

PubMed

Grieger, Jessica A; Johnson, Brittany J; Wycherley, Thomas P; Golley, Rebecca K

2017-05-01

Background: Dietary simulation modeling can predict dietary strategies that may improve nutritional or health outcomes. Objectives: The study aims were to undertake a systematic review of simulation studies that model dietary strategies aiming to improve nutritional intake, body weight, and related chronic disease, and to assess the methodologic and reporting quality of these models. Methods: The Preferred Reporting Items for Systematic Reviews and Meta-Analyses guided the search strategy with studies located through electronic searches [Cochrane Library, Ovid (MEDLINE and Embase), EBSCOhost (CINAHL), and Scopus]. Study findings were described and dietary modeling methodology and reporting quality were critiqued by using a set of quality criteria adapted for dietary modeling from general modeling guidelines. Results: Forty-five studies were included and categorized as modeling moderation, substitution, reformulation, or promotion dietary strategies. Moderation and reformulation strategies targeted individual nutrients or foods to theoretically improve one particular nutrient or health outcome, estimating small to modest improvements. Substituting unhealthy foods with healthier choices was estimated to be effective across a range of nutrients, including an estimated reduction in intake of saturated fatty acids, sodium, and added sugar. Promotion of fruits and vegetables predicted marginal changes in intake. Overall, the quality of the studies was moderate to high, with certain features of the quality criteria consistently reported. Conclusions: Based on the results of reviewed simulation dietary modeling studies, targeting a variety of foods rather than individual foods or nutrients theoretically appears most effective in estimating improvements in nutritional intake, particularly reducing intake of nutrients commonly consumed in excess. A combination of strategies could theoretically be used to deliver the best improvement in outcomes. Study quality was moderate to high. However, given the lack of dietary simulation reporting guidelines, future work could refine the quality tool to harmonize consistency in the reporting of subsequent dietary modeling studies. © 2017 American Society for Nutrition.

Statistical thermodynamics of protein folding: Comparison of a mean-field theory with Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Hao, Ming-Hong; Scheraga, Harold A.

1995-01-01

A comparative study of protein folding with an analytical theory and computer simulations, respectively, is reported. The theory is based on an improved mean-field formalism which, in addition to the usual mean-field approximations, takes into account the distributions of energies in the subsets of conformational states. Sequence-specific properties of proteins are parametrized in the theory by two sets of variables, one for the energetics of mean-field interactions and one for the distribution of energies. Simulations are carried out on model polypeptides with different sequences, with different chain lengths, and with different interaction potentials, ranging from strong biases towards certain local chain states (bond angles and torsional angles) to complete absence of local conformational preferences. Theoretical analysis of the simulation results for the model polypeptides reveals three different types of behavior in the folding transition from the statistical coiled state to the compact globular state; these include a cooperative two-state transition, a continuous folding, and a glasslike transition. It is found that, with the fitted theoretical parameters which are specific for each polypeptide under a different potential, the mean-field theory can describe the thermodynamic properties and folding behavior of the different polypeptides accurately. By comparing the theoretical descriptions with simulation results, we verify the basic assumptions of the theory and, thereby, obtain new insights about the folding transitions of proteins. It is found that the cooperativity of the first-order folding transition of the model polypeptides is determined mainly by long-range interactions, in particular the dipolar orientation; the local interactions (e.g., bond-angle and torsion-angle potentials) have only marginal effect on the cooperative characteristic of the folding, but have a large impact on the difference in energy between the folded lowest-energy structure and the unfolded conformations of a protein.

Neuromorphic Implementation of Attractor Dynamics in a Two-Variable Winner-Take-All Circuit with NMDARs: A Simulation Study

PubMed Central

You, Hongzhi; Wang, Da-Hui

2017-01-01

Neural networks configured with winner-take-all (WTA) competition and N-methyl-D-aspartate receptor (NMDAR)-mediated synaptic dynamics are endowed with various dynamic characteristics of attractors underlying many cognitive functions. This paper presents a novel method for neuromorphic implementation of a two-variable WTA circuit with NMDARs aimed at implementing decision-making, working memory and hysteresis in visual perceptions. The method proposed is a dynamical system approach of circuit synthesis based on a biophysically plausible WTA model. Notably, slow and non-linear temporal dynamics of NMDAR-mediated synapses was generated. Circuit simulations in Cadence reproduced ramping neural activities observed in electrophysiological recordings in experiments of decision-making, the sustained activities observed in the prefrontal cortex during working memory, and classical hysteresis behavior during visual discrimination tasks. Furthermore, theoretical analysis of the dynamical system approach illuminated the underlying mechanisms of decision-making, memory capacity and hysteresis loops. The consistence between the circuit simulations and theoretical analysis demonstrated that the WTA circuit with NMDARs was able to capture the attractor dynamics underlying these cognitive functions. Their physical implementations as elementary modules are promising for assembly into integrated neuromorphic cognitive systems. PMID:28223913

Neuromorphic Implementation of Attractor Dynamics in a Two-Variable Winner-Take-All Circuit with NMDARs: A Simulation Study.

PubMed

You, Hongzhi; Wang, Da-Hui

2017-01-01

Neural networks configured with winner-take-all (WTA) competition and N-methyl-D-aspartate receptor (NMDAR)-mediated synaptic dynamics are endowed with various dynamic characteristics of attractors underlying many cognitive functions. This paper presents a novel method for neuromorphic implementation of a two-variable WTA circuit with NMDARs aimed at implementing decision-making, working memory and hysteresis in visual perceptions. The method proposed is a dynamical system approach of circuit synthesis based on a biophysically plausible WTA model. Notably, slow and non-linear temporal dynamics of NMDAR-mediated synapses was generated. Circuit simulations in Cadence reproduced ramping neural activities observed in electrophysiological recordings in experiments of decision-making, the sustained activities observed in the prefrontal cortex during working memory, and classical hysteresis behavior during visual discrimination tasks. Furthermore, theoretical analysis of the dynamical system approach illuminated the underlying mechanisms of decision-making, memory capacity and hysteresis loops. The consistence between the circuit simulations and theoretical analysis demonstrated that the WTA circuit with NMDARs was able to capture the attractor dynamics underlying these cognitive functions. Their physical implementations as elementary modules are promising for assembly into integrated neuromorphic cognitive systems.

Migration of nanoparticles from plastic packaging materials containing carbon black into foodstuffs

PubMed Central

Bott, Johannes; Störmer, Angela; Franz, Roland

2014-01-01

Carbon black was investigated to assess and quantify the possibility that nanoparticles might migrate out of plastic materials used in the food packaging industry. Two types of carbon black were incorporated in low-density polyethylene (LDPE) and polystyrene (PS) at 2.5% and 5.0% loading (w/w), and then subjected to migration studies. The samples were exposed to different food simulants according to European Union Plastics Regulation 10/2011, simulating long-term storage with aqueous and fatty foodstuffs. Asymmetric flow field-flow fractionation (AF4) coupled to a multi-angle laser light-scattering (MALLS) detector was used to separate, characterise and quantify the potential release of nanoparticles. The AF4 method was successful in differentiating carbon black from other matrix components, such as extracted polymer chains, in the migration solution. At a detection limit of 12 µg kg−1, carbon black did not migrate from the packaging material into food simulants. The experimental findings are in agreement with theoretical considerations based on migration modelling. From both the experimental findings and theoretical considerations, it can be concluded that carbon black does not migrate into food once it is incorporated into a plastics food contact material. PMID:25105506

Migration of nanoparticles from plastic packaging materials containing carbon black into foodstuffs.

PubMed

Bott, Johannes; Störmer, Angela; Franz, Roland

2014-01-01

Carbon black was investigated to assess and quantify the possibility that nanoparticles might migrate out of plastic materials used in the food packaging industry. Two types of carbon black were incorporated in low-density polyethylene (LDPE) and polystyrene (PS) at 2.5% and 5.0% loading (w/w), and then subjected to migration studies. The samples were exposed to different food simulants according to European Union Plastics Regulation 10/2011, simulating long-term storage with aqueous and fatty foodstuffs. Asymmetric flow field-flow fractionation (AF4) coupled to a multi-angle laser light-scattering (MALLS) detector was used to separate, characterise and quantify the potential release of nanoparticles. The AF4 method was successful in differentiating carbon black from other matrix components, such as extracted polymer chains, in the migration solution. At a detection limit of 12 µg kg⁻¹, carbon black did not migrate from the packaging material into food simulants. The experimental findings are in agreement with theoretical considerations based on migration modelling. From both the experimental findings and theoretical considerations, it can be concluded that carbon black does not migrate into food once it is incorporated into a plastics food contact material.

Exploiting magnetic properties of Fe doping in zirconia. From first-principles simulations to the experimental growth and characterization of thin films

NASA Astrophysics Data System (ADS)

Sangalli, Davide; Cianci, Elena; Lamperti, Alessio; Ciprian, Roberta; Albertini, Franca; Casoli, Francesca; Lupo, Pierpaolo; Nasi, Lucia; Campanini, Marco; Debernardi, Alberto

2013-05-01

In this study we explore, both from theoretical and experimental side, the effect of Fe doping in ZrO2 (ZrO2:Fe). By means of first principles simulation, we study the magnetization density and the magnetic interaction between Fe atoms. We also consider how this is affected by the presence of oxygen vacancies and compare our findings with models based on impurity band [J.M.D. Coey, M. Venkatesan, C.B. Fitzgerald, Nat. Mater. 4, 173 (2005)] and carrier mediated magnetic interaction [T. Dietl, H. Ohno, F. Matsukura, J. Cibert, D. Ferrand, Science 287, 1019 (2000)]. Experimentally, thin films (≈20 nm) of ZrO2:Fe at high doping concentration are grown by atomic layer deposition. We provide experimental evidence that Fe is uniformly distributed in the ZrO2 by transmission electron microscopy and energy dispersive X-ray mapping, while X-ray diffraction evidences the presence of the fluorite crystal structure. Alternating gradient force magnetometer measurements show magnetic signal at room temperature, however, with low magnetic moment per atom. Results from experimental measures and theoretical simulations are compared.

Evaluation of effectiveness of Er,Cr:YSGG laser for root canal disinfection: theoretical simulation of temperature elevations in root dentin.

PubMed

Zhu, L; Tolba, M; Arola, D; Salloum, M; Meza, F

2009-07-01

Erbium, chromium: yttrium, scandium, gallium, garnet (Er,Cr:YSGG) lasers are currently being investigated for disinfecting the root canal system. Prior to using laser therapy, it is important to understand the temperature distribution and to assess thermal damage to the surrounding tissue. In this study, a theoretical simulation using the Pennes bioheat equation is conducted to evaluate how heat spreads from the canal surface using an Er,Cr:YSGG laser. Results of the investigation show that some of the proposed treatment protocols for killing bacteria in the deep dentin are ineffective, even for long heating durations. Based on the simulation, an alternative treatment protocol is identified that has improved effectiveness and is less likely to introduce collateral damage to the surrounding tissue. The alternative protocol uses 350 mW laser power with repeating laser tip movement to achieve bacterial disinfection in the deep dentin (800 microm lateral from the canal surface), while avoiding thermal damage to the surrounding tissue (T<47 degrees C). The alternative treatment protocol has the potential to not only achieve bacterial disinfection of deep dentin but also shorten the treatment time, thereby minimizing potential patient discomfort during laser procedures.

Medical undergraduates’ use of behaviour change talk: the example of facilitating weight management

PubMed Central

2013-01-01

Background Obesity, an increasing problem worldwide, is a leading cause of morbidity and mortality. Management principally requires lifestyle (i.e. behavioural) changes. An evidence-base exists of behaviour change techniques for weight loss; however, in routine practice doctors are often unsure about effective treatments and commonly use theoretically-unfounded communication strategies (e.g. information-giving). It is not known if communication skills teaching during undergraduate training adequately prepares future doctors to engage in effective behaviour change talk with patients. The aim of the study was to examine which behaviour change techniques medical undergraduates use to facilitate lifestyle adjustments in obese patients. Methods Forty-eight medical trainees in their clinical years of a UK medical school conducted two simulated consultations each. Both consultations involved an obese patient scenario where weight loss was indicated. Use of simulated patients (SPs) ensured standardisation of key variables (e.g. barriers to behaviour change). Presentation of scenario order was counterbalanced. Following each consultation, students assessed the techniques they perceived themselves to have used. SPs rated the extent to which they intended to make behavioural changes and why. Anonymised transcripts of the audiotaped consultations were coded by independent assessors, blind to student and SP ratings, using a validated behaviour change taxonomy. Results Students reported using a wide range of evidence-based techniques. In contrast, codings of observed communication behaviours were limited. SPs behavioural intention varied and a range of helpful elements of student’s communication were revealed. Conclusions Current skills-based communication programmes do not adequately prepare future doctors for the growing task of facilitating weight management. Students are able to generalise some communication skills to these encounters, but are over confident and have limited ability to use evidence-based theoretically informed techniques. They recognise this as a learning need. Educators will need to tackle the challenges of integrating theoretically informed and evidence based behaviour change talk within medical training. PMID:23347344

Linear Transforms for Fourier Data on the Sphere: Application to High Angular Resolution Diffusion MRI of the Brain

PubMed Central

Haldar, Justin P.; Leahy, Richard M.

2013-01-01

This paper presents a novel family of linear transforms that can be applied to data collected from the surface of a 2-sphere in three-dimensional Fourier space. This family of transforms generalizes the previously-proposed Funk-Radon Transform (FRT), which was originally developed for estimating the orientations of white matter fibers in the central nervous system from diffusion magnetic resonance imaging data. The new family of transforms is characterized theoretically, and efficient numerical implementations of the transforms are presented for the case when the measured data is represented in a basis of spherical harmonics. After these general discussions, attention is focused on a particular new transform from this family that we name the Funk-Radon and Cosine Transform (FRACT). Based on theoretical arguments, it is expected that FRACT-based analysis should yield significantly better orientation information (e.g., improved accuracy and higher angular resolution) than FRT-based analysis, while maintaining the strong characterizability and computational efficiency of the FRT. Simulations are used to confirm these theoretical characteristics, and the practical significance of the proposed approach is illustrated with real diffusion weighted MRI brain data. These experiments demonstrate that, in addition to having strong theoretical characteristics, the proposed approach can outperform existing state-of-the-art orientation estimation methods with respect to measures such as angular resolution and robustness to noise and modeling errors. PMID:23353603

From Simulation to Real Robots with Predictable Results: Methods and Examples

NASA Astrophysics Data System (ADS)

Balakirsky, S.; Carpin, S.; Dimitoglou, G.; Balaguer, B.

From a theoretical perspective, one may easily argue (as we will in this chapter) that simulation accelerates the algorithm development cycle. However, in practice many in the robotics development community share the sentiment that “Simulation is doomed to succeed” (Brooks, R., Matarić, M., Robot Learning, Kluwer Academic Press, Hingham, MA, 1993, p. 209). This comes in large part from the fact that many simulation systems are brittle; they do a fair-to-good job of simulating the expected, and fail to simulate the unexpected. It is the authors' belief that a simulation system is only as good as its models, and that deficiencies in these models lead to the majority of these failures. This chapter will attempt to address these deficiencies by presenting a systematic methodology with examples for the development of both simulated mobility models and sensor models for use with one of today's leading simulation engines. Techniques for using simulation for algorithm development leading to real-robot implementation will be presented, as well as opportunities for involvement in international robotics competitions based on these techniques.

Theoretical analysis and concept demonstration of a novel MOEMS accelerometer based on Raman—Nath diffraction

NASA Astrophysics Data System (ADS)

Zuwei, Zhang; Zhiyu, Wen; Jing, Hu

2012-04-01

The design and simulation of a novel microoptoelectromechanical system (MOEMS) accelerometer based on Raman—Nath diffraction are presented. The device is planned to be fabricated by microelectromechanical system technology and has a different sensing principle than the other reported MOEMS accelerometers. The fundamental theories and principles of the device are discussed in detail, a 3D finite element simulation of the flexural plate wave delay line oscillator is provided, and the operation frequency around 40 MHz is calculated. Finally, a lecture experiment is performed to demonstrate the feasibility of the device. This novel accelerometer is proposed to have the advantages of high sensitivity and anti-radiation, and has great potential for various applications.

Tunable plasmonic dual wavelength multi/demultiplexer based on graphene sheets and cylindrical resonator

NASA Astrophysics Data System (ADS)

Asgari, Somayyeh; Granpayeh, Nosrat

2017-06-01

Two parallel graphene sheet waveguides and a graphene cylindrical resonator between them is proposed, analyzed, and simulated numerically by using the finite-difference time-domain method. One end of each graphene waveguide is the input and output port. The resonance and the prominent mid-infrared band-pass filtering effect are achieved. The transmittance spectrum is tuned by varying the radius of the graphene cylindrical resonator, the dielectric inside it, and also the chemical potential of graphene utilizing gate voltage. Simulation results are in good agreement with theoretical calculations. As an application, a multi/demultiplexer is proposed and analyzed. Our studies demonstrate that graphene based ultra-compact, nano-scale devices can be designed for optical processing and photonic integrated devices.

Time-Domain Simulation of Along-Track Interferometric SAR for Moving Ocean Surfaces.

PubMed

Yoshida, Takero; Rheem, Chang-Kyu

2015-06-10

A time-domain simulation of along-track interferometric synthetic aperture radar (AT-InSAR) has been developed to support ocean observations. The simulation is in the time domain and based on Bragg scattering to be applicable for moving ocean surfaces. The time-domain simulation is suitable for examining velocities of moving objects. The simulation obtains the time series of microwave backscattering as raw signals for movements of ocean surfaces. In terms of realizing Bragg scattering, the computational grid elements for generating the numerical ocean surface are set to be smaller than the wavelength of the Bragg resonant wave. In this paper, the simulation was conducted for a Bragg resonant wave and irregular waves with currents. As a result, the phases of the received signals from two antennas differ due to the movement of the numerical ocean surfaces. The phase differences shifted by currents were in good agreement with the theoretical values. Therefore, the adaptability of the simulation to observe velocities of ocean surfaces with AT-InSAR was confirmed.

Time-Domain Simulation of Along-Track Interferometric SAR for Moving Ocean Surfaces

PubMed Central

Yoshida, Takero; Rheem, Chang-Kyu

2015-01-01

A time-domain simulation of along-track interferometric synthetic aperture radar (AT-InSAR) has been developed to support ocean observations. The simulation is in the time domain and based on Bragg scattering to be applicable for moving ocean surfaces. The time-domain simulation is suitable for examining velocities of moving objects. The simulation obtains the time series of microwave backscattering as raw signals for movements of ocean surfaces. In terms of realizing Bragg scattering, the computational grid elements for generating the numerical ocean surface are set to be smaller than the wavelength of the Bragg resonant wave. In this paper, the simulation was conducted for a Bragg resonant wave and irregular waves with currents. As a result, the phases of the received signals from two antennas differ due to the movement of the numerical ocean surfaces. The phase differences shifted by currents were in good agreement with the theoretical values. Therefore, the adaptability of the simulation to observe velocities of ocean surfaces with AT-InSAR was confirmed. PMID:26067197

Using adaptive-mesh refinement in SCFT simulations of surfactant adsorption

NASA Astrophysics Data System (ADS)

Sides, Scott; Kumar, Rajeev; Jamroz, Ben; Crockett, Robert; Pletzer, Alex

2013-03-01

Adsorption of surfactants at interfaces is relevant to many applications such as detergents, adhesives, emulsions and ferrofluids. Atomistic simulations of interface adsorption are challenging due to the difficulty of modeling the wide range of length scales in these problems: the thin interface region in equilibrium with a large bulk region that serves as a reservoir for the adsorbed species. Self-consistent field theory (SCFT) has been extremely useful for studying the morphologies of dense block copolymer melts. Field-theoretic simulations such as these are able to access large length and time scales that are difficult or impossible for particle-based simulations such as molecular dynamics. However, even SCFT methods can be difficult to apply to systems in which small spatial regions might require finer resolution than most of the simulation grid (eg. interface adsorption and confinement). We will present results on interface adsorption simulations using PolySwift++, an object-oriented, polymer SCFT simulation code aided by the Tech-X Chompst library that enables via block-structured AMR calculations with PETSc.

Role of 6-Mercaptopurine in the potential therapeutic targets DNA base pairs and G-quadruplex DNA: insights from quantum chemical and molecular dynamics simulations.

PubMed

Radhika, R; Shankar, R; Vijayakumar, S; Kolandaivel, P

2018-05-01

The theoretical studies on DNA with the anticancer drug 6-Mercaptopurine (6-MP) are investigated using theoretical methods to shed light on drug designing. Among the DNA base pairs considered, 6-MP is stacked with GC with the highest interaction energy of -46.19 kcal/mol. Structural parameters revealed that structure of the DNA base pairs is deviated from the planarity of the equilibrium position due to the formation of hydrogen bonds and stacking interactions with 6-MP. These deviations are verified through the systematic comparison between X-H bond contraction and elongation and the associated blue shift and red shift values by both NBO analysis and vibrational analysis. Bent's rule is verified for the C-H bond contraction in the 6-MP interacted base pairs. The AIM results disclose that the higher values of electron density (ρ) and Laplacian of electron density (∇ 2 ρ) indicate the increased overlap between the orbitals that represent the strong interaction and positive values of the total electron density show the closed-shell interaction. The relative sensitivity of the chemical shift values for the DNA base pairs with 6-MP is investigated to confirm the hydrogen bond strength. Molecular dynamics simulation studies of G-quadruplex DNA d(TGGGGT) 4 with 6-MP revealed that the incorporation of 6-MP appears to cause local distortions and destabilize the G-quadruplex DNA.

Results from Binary Black Hole Simulations in Astrophysics Applications

NASA Technical Reports Server (NTRS)

Baker, John G.

2007-01-01

Present and planned gravitational wave observatories are opening a new astronomical window to the sky. A key source of gravitational waves is the merger of two black holes. The Laser Interferometer Space Antenna (LISA), in particular, is expected to observe these events with signal-to-noise ratio's in the thousands. To fully reap the scientific benefits of these observations requires a detailed understanding, based on numerical simulations, of the predictions of General Relativity for the waveform signals. New techniques for simulating binary black hole mergers, introduced two years ago, have led to dramatic advances in applied numerical simulation work. Over the last two years, numerical relativity researchers have made tremendous strides in understanding the late stages of binary black hole mergers. Simulations have been applied to test much of the basic physics of binary black hole interactions, showing robust results for merger waveform predictions, and illuminating such phenomena as spin-precession. Calculations have shown that merging systems can be kicked at up to 2500 km/s by the thrust from asymmetric emission. Recently, long lasting simulations of ten or more orbits allow tests of post-Newtonian (PN) approximation results for radiation from the last orbits of the binary's inspiral. Already, analytic waveform models based PN techniques with incorporated information from numerical simulations may be adequate for observations with current ground based observatories. As new advances in simulations continue to rapidly improve our theoretical understanding of the systems, it seems certain that high-precision predictions will be available in time for LISA and other advanced ground-based instruments. Future gravitational wave observatories are expected to make precision.

On the Green's function of the partially diffusion-controlled reversible ABCD reaction for radiation chemistry codes

NASA Astrophysics Data System (ADS)

Plante, Ianik; Devroye, Luc

2015-09-01

Several computer codes simulating chemical reactions in particles systems are based on the Green's functions of the diffusion equation (GFDE). Indeed, many types of chemical systems have been simulated using the exact GFDE, which has also become the gold standard for validating other theoretical models. In this work, a simulation algorithm is presented to sample the interparticle distance for partially diffusion-controlled reversible ABCD reaction. This algorithm is considered exact for 2-particles systems, is faster than conventional look-up tables and uses only a few kilobytes of memory. The simulation results obtained with this method are compared with those obtained with the independent reaction times (IRT) method. This work is part of our effort in developing models to understand the role of chemical reactions in the radiation effects on cells and tissues and may eventually be included in event-based models of space radiation risks. However, as many reactions are of this type in biological systems, this algorithm might play a pivotal role in future simulation programs not only in radiation chemistry, but also in the simulation of biochemical networks in time and space as well.

Simulation of unsteady flows by the DSMC macroscopic chemistry method

NASA Astrophysics Data System (ADS)

Goldsworthy, Mark; Macrossan, Michael; Abdel-jawad, Madhat

2009-03-01

In the Direct Simulation Monte-Carlo (DSMC) method, a combination of statistical and deterministic procedures applied to a finite number of 'simulator' particles are used to model rarefied gas-kinetic processes. In the macroscopic chemistry method (MCM) for DSMC, chemical reactions are decoupled from the specific particle pairs selected for collisions. Information from all of the particles within a cell, not just those selected for collisions, is used to determine a reaction rate coefficient for that cell. Unlike collision-based methods, MCM can be used with any viscosity or non-reacting collision models and any non-reacting energy exchange models. It can be used to implement any reaction rate formulations, whether these be from experimental or theoretical studies. MCM has been previously validated for steady flow DSMC simulations. Here we show how MCM can be used to model chemical kinetics in DSMC simulations of unsteady flow. Results are compared with a collision-based chemistry procedure for two binary reactions in a 1-D unsteady shock-expansion tube simulation. Close agreement is demonstrated between the two methods for instantaneous, ensemble-averaged profiles of temperature, density and species mole fractions, as well as for the accumulated number of net reactions per cell.

Toward Automatic Verification of Goal-Oriented Flow Simulations

NASA Technical Reports Server (NTRS)

Nemec, Marian; Aftosmis, Michael J.

2014-01-01

We demonstrate the power of adaptive mesh refinement with adjoint-based error estimates in verification of simulations governed by the steady Euler equations. The flow equations are discretized using a finite volume scheme on a Cartesian mesh with cut cells at the wall boundaries. The discretization error in selected simulation outputs is estimated using the method of adjoint-weighted residuals. Practical aspects of the implementation are emphasized, particularly in the formulation of the refinement criterion and the mesh adaptation strategy. Following a thorough code verification example, we demonstrate simulation verification of two- and three-dimensional problems. These involve an airfoil performance database, a pressure signature of a body in supersonic flow and a launch abort with strong jet interactions. The results show reliable estimates and automatic control of discretization error in all simulations at an affordable computational cost. Moreover, the approach remains effective even when theoretical assumptions, e.g., steady-state and solution smoothness, are relaxed.

UCLA IGPP Space Plasma Simulation Group

NASA Technical Reports Server (NTRS)

1998-01-01

During the past 10 years the UCLA IGPP Space Plasma Simulation Group has pursued its theoretical effort to develop a Mission Oriented Theory (MOT) for the International Solar Terrestrial Physics (ISTP) program. This effort has been based on a combination of approaches: analytical theory, large scale kinetic (LSK) calculations, global magnetohydrodynamic (MHD) simulations and self-consistent plasma kinetic (SCK) simulations. These models have been used to formulate a global interpretation of local measurements made by the ISTP spacecraft. The regions of applications of the MOT cover most of the magnetosphere: the solar wind, the low- and high-latitude magnetospheric boundary, the near-Earth and distant magnetotail, and the auroral region. Most recent investigations include: plasma processes in the electron foreshock, response of the magnetospheric cusp, particle entry in the magnetosphere, sources of observed distribution functions in the magnetotail, transport of oxygen ions, self-consistent evolution of the magnetotail, substorm studies, effects of explosive reconnection, and auroral acceleration simulations.

Status report on the development of a tubular electron beam ion source

NASA Astrophysics Data System (ADS)

Donets, E. D.; Donets, E. E.; Becker, R.; Liljeby, L.; Rensfelt, K.-G.; Beebe, E. N.; Pikin, A. I.

2004-05-01

The theoretical estimations and numerical simulations of tubular electron beams in both beam and reflex mode of source operation as well as the off-axis ion extraction from a tubular electron beam ion source (TEBIS) are presented. Numerical simulations have been done with the use of the IGUN and OPERA-3D codes. Numerical simulations with IGUN code show that the effective electron current can reach more than 100 A with a beam current density of about 300-400 A/cm2 and the electron energy in the region of several KeV with a corresponding increase of the ion output. Off-axis ion extraction from the TEBIS, being the nonaxially symmetric problem, was simulated with OPERA-3D (SCALA) code. The conceptual design and main parameters of new tubular sources which are under consideration at JINR, MSL, and BNL are based on these simulations.

Clinical simulation: a sine qua non of nurse education or a white elephant?

PubMed

Stayt, Louise C

2012-07-01

An emphasis has been placed on clinical skill development in nurse education curricula due to the expressed concern about nursing students' clinical competence at the point of registration. Hence, the use of clinical simulation as an educational tool has become increasingly popular. The aim of this article is to examine the learning theory that underpins clinical simulation by utilising Carper's patterns of knowing (1978) as a theoretical framework. It is revealed that there is a philosophical conflict between the different learning approaches required to meet all the expected learning outcomes. It would also appear that due to a paucity of the current evidence base that the cost benefits of clinical simulation are largely unknown. The implications of these limitations may in part be overcome by future research endeavours, judicious curriculum development and a pluralistic approach to the facilitation of clinical simulation. Copyright © 2011 Elsevier Ltd. All rights reserved.

Rapid communication: Computational simulation and analysis of a candidate for the design of a novel silk-based biopolymer.

PubMed

Golas, Ewa I; Czaplewski, Cezary

2014-09-01

This work theoretically investigates the mechanical properties of a novel silk-derived biopolymer as polymerized in silico from sericin and elastin-like monomers. Molecular Dynamics simulations and Steered Molecular Dynamics were the principal computational methods used, the latter of which applies an external force onto the system and thereby enables an observation of its response to stress. The models explored herein are single-molecule approximations, and primarily serve as tools in a rational design process for the preliminary assessment of properties in a new material candidate. © 2014 Wiley Periodicals, Inc.

Numerical simulation of the distribution of individual gas bubbles in shaped sapphire crystals

NASA Astrophysics Data System (ADS)

Borodin, A. V.; Borodin, V. A.

2017-11-01

The simulation of the effective density of individual gas bubbles in a two-phase melt, consisting of a liquid and gas bubbles, is performed using the virtual model of the thermal unit. Based on the studies, for the first time the theoretically and experimentally grounded mechanism of individual gas bubbles formation in shaped sapphire is proposed. It is shown that the change of the melt flow pattern in crucible affects greatly the bubble density at the crystallization front, and in the crystal. The obtained results allowed reducing the number of individual gas bubbles in sapphire sheets.

Research on grid connection control technology of double fed wind generator

NASA Astrophysics Data System (ADS)

Ling, Li

2017-01-01

The composition and working principle of variable speed constant frequency doubly fed wind power generation system is discussed in this thesis. On the basis of theoretical analysis and control on the modeling, the doubly fed wind power generation simulation control system is designed based on a TMS320F2407 digital signal processor (DSP), and has done a large amount of experimental research, which mainly include, variable speed constant frequency, constant pressure, Grid connected control experiment. The running results show that the design of simulation control system is reasonable and can meet the need of experimental research.

Entropy-based separation of yeast cells using a microfluidic system of conjoined spheres

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

Huang, Kai-Jian; Qin, S.-J., E-mail: shuijie.qin@gmail.com; Bai, Zhong-Chen

2013-11-21

A physical model is derived to create a biological cell separator that is based on controlling the entropy in a microfluidic system having conjoined spherical structures. A one-dimensional simplified model of this three-dimensional problem in terms of the corresponding effects of entropy on the Brownian motion of particles is presented. This dynamic mechanism is based on the Langevin equation from statistical thermodynamics and takes advantage of the characteristics of the Fokker-Planck equation. This mechanism can be applied to manipulate biological particles inside a microfluidic system with identical, conjoined, spherical compartments. This theoretical analysis is verified by performing a rapid andmore » a simple technique for separating yeast cells in these conjoined, spherical microfluidic structures. The experimental results basically match with our theoretical model and we further analyze the parameters which can be used to control this separation mechanism. Both numerical simulations and experimental results show that the motion of the particles depends on the geometrical boundary conditions of the microfluidic system and the initial concentration of the diffusing material. This theoretical model can be implemented in future biophysics devices for the optimized design of passive cell sorters.« less

Using Software Simulators to Enhance the Learning of Digital Logic Design for the Information Technology Students

ERIC Educational Resources Information Center

Alsadoon, Abeer; Prasad, P. W. C.; Beg, Azam

2017-01-01

Making the students understand the theoretical concepts of digital logic design concepts is one of the major issues faced by the academics, therefore the teachers have tried different techniques to link the theoretical information to the practical knowledge. Use of software simulations is a technique for learning and practice that can be applied…

Design and simulation of GaN based Schottky betavoltaic nuclear micro-battery.

PubMed

San, Haisheng; Yao, Shulin; Wang, Xiang; Cheng, Zaijun; Chen, Xuyuan

2013-10-01

The current paper presents a theoretical analysis of Ni-63 nuclear micro-battery based on a wide-band gap semiconductor GaN thin-film covered with thin Ni/Au films to form Schottky barrier for carrier separation. The total energy deposition in GaN was calculated using Monte Carlo methods by taking into account the full beta spectral energy, which provided an optimal design on Schottky barrier width. The calculated results show that an 8 μm thick Schottky barrier can collect about 95% of the incident beta particle energy. Considering the actual limitations of current GaN growth technique, a Fe-doped compensation technique by MOCVD method can be used to realize the n-type GaN with a carrier concentration of 1×10(15) cm(-3), by which a GaN based Schottky betavoltaic micro-battery can achieve an energy conversion efficiency of 2.25% based on the theoretical calculations of semiconductor device physics. Copyright © 2013 Elsevier Ltd. All rights reserved.

Game theoretic sensor management for target tracking

NASA Astrophysics Data System (ADS)

Shen, Dan; Chen, Genshe; Blasch, Erik; Pham, Khanh; Douville, Philip; Yang, Chun; Kadar, Ivan

2010-04-01

This paper develops and evaluates a game-theoretic approach to distributed sensor-network management for target tracking via sensor-based negotiation. We present a distributed sensor-based negotiation game model for sensor management for multi-sensor multi-target tacking situations. In our negotiation framework, each negotiation agent represents a sensor and each sensor maximizes their utility using a game approach. The greediness of each sensor is limited by the fact that the sensor-to-target assignment efficiency will decrease if too many sensor resources are assigned to a same target. It is similar to the market concept in real world, such as agreements between buyers and sellers in an auction market. Sensors are willing to switch targets so that they can obtain their highest utility and the most efficient way of applying their resources. Our sub-game perfect equilibrium-based negotiation strategies dynamically and distributedly assign sensors to targets. Numerical simulations are performed to demonstrate our sensor-based negotiation approach for distributed sensor management.

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

Zhang Yu; Liu Jinliang; Fan Xuliang

In this paper, the electromagnetic dispersion theory and the classic telegraph equations were combined to calculate the important parameters of the helical Blumlein pulse forming line (BPFL) of accelerator based on tape helix. In the work band of the BPFL at several hundred ns range, electromagnetic dispersion characteristics were almost determined by the zeroth harmonic. In order to testify the dispersion theory of BPFL in this paper, filling dielectrics, such as de-ionized water, transformer oil, and air were employed in the helical BPFL, respectively. Parameters such as capacitance, inductance, characteristic impedance, and pulse duration of the BPFL were calculated. Effectsmore » of dispersion on these parameters were analyzed. Circuit simulation and electromagnetic simulation were carried out to prove these parameters of BPFL filled with these three kinds of dielectrics, respectively. The accelerator system was set up, and experimental results also corresponded to the theoretical calculations. The average theoretical errors of impedances and pulse durations were 3.5% and 3.4%, respectively, which proved the electromagnetic dispersion analyses in this paper.« less

See your GP, see the world - An activating course concept for fostering students' competence in performing vaccine and travel consultations.

PubMed

Beltermann, Esther; Krane, Sibylla; Kiesewetter, Jan; Fischer, Martin R; Schelling, Jörg

2015-01-01

Performing vaccine and travel consultations is a crucial aspect of the daily routine in general medicine. However, medical education does not provide adequately and structured training for this future task of medical students. While existing courses mainly focus on theoretical aspects, we developed a course aiming to foster practical experience in performing vaccine and travel consultations. Project report: The course was implemented in the simulation clinic at the University of Munich in the summer 2011 semester using role-plays in a simulation-based learning environment. The course represents different disciplines involved in vaccine and travel medicine. Students' learning is supported through active engagement in planning and conducting consultations of patients. The course was implemented successfully and students' acceptance was high. However, there is a need for structured teaching of theoretical basics in vaccine and travel medicine earlier in medical curriculum. The insights gained through our course are used for the development of the structured longitudinal curriculum "vaccine medicine".

Magnitude of parallel pseudo potential in a magnetosonic shock wave

NASA Astrophysics Data System (ADS)

Ohsawa, Yukiharu

2018-05-01

The parallel pseudo potential F, which is the integral of the parallel electric field along the magnetic field, in a large-amplitude magnetosonic pulse (shock wave) is theoretically studied. Particle simulations revealed in the late 1990's that the product of the elementary charge and F can be much larger than the electron temperature in shock waves, i.e., the parallel electric field can be quite strong. However, no theory was presented for this unexpected result. This paper first revisits the small-amplitude theory for F and then investigates the parallel pseudo potential F in large-amplitude pulses based on the two-fluid model with finite thermal pressures. It is found that the magnitude of F in a shock wave is determined by the wave amplitude, the electron temperature, and the kinetic energy of an ion moving with the Alfvén speed. This theoretically obtained expression for F is nearly identical to the empirical relation for F discovered in the previous simulation work.

A percolation approach to study the high electric field effect on electrical conductivity of insulating polymer

NASA Astrophysics Data System (ADS)

Benallou, Amina; Hadri, Baghdad; Martinez-Vega, Juan; El Islam Boukortt, Nour

2018-04-01

The effect of percolation threshold on the behaviour of electrical conductivity at high electric field of insulating polymers has been briefly investigated in literature. Sometimes the dead ends links are not taken into account in the study of the electric field effect on the electrical properties. In this work, we present a theoretical framework and Monte Carlo simulation of the behaviour of the electric conductivity at high electric field based on the percolation theory using the traps energies levels which are distributed according to distribution law (uniform, Gaussian, and power-law). When a solid insulating material is subjected to a high electric field, and during trapping mechanism the dead ends of traps affect with decreasing the electric conductivity according to the traps energies levels, the correlation length of the clusters, the length of the dead ends, and the concentration of the accessible positions for the electrons. A reasonably good agreement is obtained between simulation results and the theoretical framework.

Multiscale Shannon's Entropy Modeling of Orientation and Distance in Steel Fiber Micro-Tomography Data.

PubMed

Chiverton, John P; Ige, Olubisi; Barnett, Stephanie J; Parry, Tony

2017-11-01

This paper is concerned with the modeling and analysis of the orientation and distance between steel fibers in X-ray micro-tomography data. The advantage of combining both orientation and separation in a model is that it helps provide a detailed understanding of how the steel fibers are arranged, which is easy to compare. The developed models are designed to summarize the randomness of the orientation distribution of the steel fibers both locally and across an entire volume based on multiscale entropy. Theoretical modeling, simulation, and application to real imaging data are shown here. The theoretical modeling of multiscale entropy for orientation includes a proof showing the final form of the multiscale taken over a linear range of scales. A series of image processing operations are also included to overcome interslice connectivity issues to help derive the statistical descriptions of the orientation distributions of the steel fibers. The results demonstrate that multiscale entropy provides unique insights into both simulated and real imaging data of steel fiber reinforced concrete.

The game as strategy for approach to sexuality with adolescents: theoretical-methodological reflections.

PubMed

Souza, Vânia de; Gazzinelli, Maria Flávia; Soares, Amanda Nathale; Fernandes, Marconi Moura; Oliveira, Rebeca Nunes Guedes de; Fonseca, Rosa Maria Godoy Serpa da

2017-04-01

To describe the Papo Reto [Straight Talk] game and reflect on its theoretical-methodological basis. Analytical study on the process of elaboration of the Papo Reto online game, destined to adolescents aged 15-18 years, with access to the Game between 2014 and 2015. the interactions of 60 adolescents from Belo Horizonte and São Paulo constituted examples of the potentialities of the Game to favor the approach to sexuality with adolescents through simulation of reality, invention and interaction. Based on those potentialities, four thinking categories were discussed: the game as pedagogic device; the game as simulation of realities; the game as device for inventive learning; and the game empowering the interaction. By permitting that the adolescents take risks on new ways, the Game allows them to become creative and active in the production of senses, in the creation of their discourses and in the ways of thinking, feeling and acting in the sexuality field.

Influence of dispatching rules on average production lead time for multi-stage production systems.

PubMed

Hübl, Alexander; Jodlbauer, Herbert; Altendorfer, Klaus

2013-08-01

In this paper the influence of different dispatching rules on the average production lead time is investigated. Two theorems based on covariance between processing time and production lead time are formulated and proved theoretically. Theorem 1 links the average production lead time to the "processing time weighted production lead time" for the multi-stage production systems analytically. The influence of different dispatching rules on average lead time, which is well known from simulation and empirical studies, can be proved theoretically in Theorem 2 for a single stage production system. A simulation study is conducted to gain more insight into the influence of dispatching rules on average production lead time in a multi-stage production system. We find that the "processing time weighted average production lead time" for a multi-stage production system is not invariant of the applied dispatching rule and can be used as a dispatching rule independent indicator for single-stage production systems.

An improved theoretical electrochemical-thermal modelling of lithium-ion battery packs in electric vehicles

NASA Astrophysics Data System (ADS)

Amiribavandpour, Parisa; Shen, Weixiang; Mu, Daobin; Kapoor, Ajay

2015-06-01

A theoretical electrochemical thermal model combined with a thermal resistive network is proposed to investigate thermal behaviours of a battery pack. The combined model is used to study heat generation and heat dissipation as well as their influences on the temperatures of the battery pack with and without a fan under constant current discharge and variable current discharge based on electric vehicle (EV) driving cycles. The comparison results indicate that the proposed model improves the accuracy in the temperature predication of the battery pack by 2.6 times. Furthermore, a large battery pack with four of the investigated battery packs in series is simulated in the presence of different ambient temperatures. The simulation results show that the temperature of the large battery pack at the end of EV driving cycles can reach to 50 °C or 60 °C in high ambient temperatures. Therefore, thermal management system in EVs is required to maintain the battery pack within the safe temperature range.

Pulse Front Tilt and Laser Plasma Acceleration

NASA Astrophysics Data System (ADS)

Mittelberger, Daniel; Thévenet, Maxence; Nakamura, Kei; Lehe, Remi; Gonsalves, Anthony; Benedetti, Carlo; Leemans, Wim

2017-10-01

Pulse front tilt (PFT) is potentially present in any CPA laser system, but its effects may be overlooked because spatiotemporal pulse characterization is considerably more involved than measuring only spatial or temporal profile. PFT is particularly important for laser plasma accelerators (LPA) because it influences electron beam injection and steering. In this work, experimental results from the BELLA Center will be presented that demonstrate the effect of optical grating misalignment and optical compression, resulting in PFT, on accelerator performance. Theoretical models of laser and electron beam steering will be introduced based on particle-in-cell simulations showing distortion of the plasma wake. Theoretical predictions will be compared with experiments and complimentary simulations, and tolerances on PFT and optical compressor alignment will be developed as a function of LPA performance requirements. This work was supported by the Office of High Energy Physics, Office of Science, US Department of Energy under Contract DE-AC02-05CH11231 and the National Science Foundation under Grant PHY-1415596.

Model and Dynamic Behavior of Malware Propagation over Wireless Sensor Networks

NASA Astrophysics Data System (ADS)

Song, Yurong; Jiang, Guo-Ping

Based on the inherent characteristics of wireless sensor networks (WSN), the dynamic behavior of malware propagation in flat WSN is analyzed and investigated. A new model is proposed using 2-D cellular automata (CA), which extends the traditional definition of CA and establishes whole transition rules for malware propagation in WSN. Meanwhile, the validations of the model are proved through theoretical analysis and simulations. The theoretical analysis yields closed-form expressions which show good agreement with the simulation results of the proposed model. It is shown that the malware propaga-tion in WSN unfolds neighborhood saturation, which dominates the effects of increasing infectivity and limits the spread of the malware. MAC mechanism of wireless sensor networks greatly slows down the speed of malware propagation and reduces the risk of large-scale malware prevalence in these networks. The proposed model can describe accurately the dynamic behavior of malware propagation over WSN, which can be applied in developing robust and efficient defense system on WSN.

Theoretical characterisation of point defects on a MoS2 monolayer by scanning tunnelling microscopy.

PubMed

González, C; Biel, B; Dappe, Y J

2016-03-11

Different S and Mo vacancies as well as their corresponding antisite defects in a free-standing MoS2 monolayer are analysed by means of scanning tunnelling microscopy (STM) simulations. Our theoretical methodology, based on the Keldysh nonequilibrium Green function formalism within the density functional theory (DFT) approach, is applied to simulate STM images for different voltages and tip heights. Combining the geometrical and electronic effects, all features of the different STM images can be explained, providing a valuable guide for future experiments. Our results confirm previous reports on S atom imaging, but also reveal a strong dependence on the applied bias for vacancies and antisite defects that include extra S atoms. By contrast, when additional Mo atoms cover the S vacancies, the MoS2 gap vanishes and a bias-independent bright protrusion is obtained in the STM image. Finally, we show that the inclusion of these point defects promotes the emergence of reactive dangling bonds that may act as efficient adsorption sites for external adsorbates.

3D morphology-based clustering and simulation of human pyramidal cell dendritic spines.

PubMed

Luengo-Sanchez, Sergio; Fernaud-Espinosa, Isabel; Bielza, Concha; Benavides-Piccione, Ruth; Larrañaga, Pedro; DeFelipe, Javier

2018-06-13

The dendritic spines of pyramidal neurons are the targets of most excitatory synapses in the cerebral cortex. They have a wide variety of morphologies, and their morphology appears to be critical from the functional point of view. To further characterize dendritic spine geometry, we used in this paper over 7,000 individually 3D reconstructed dendritic spines from human cortical pyramidal neurons to group dendritic spines using model-based clustering. This approach uncovered six separate groups of human dendritic spines. To better understand the differences between these groups, the discriminative characteristics of each group were identified as a set of rules. Model-based clustering was also useful for simulating accurate 3D virtual representations of spines that matched the morphological definitions of each cluster. This mathematical approach could provide a useful tool for theoretical predictions on the functional features of human pyramidal neurons based on the morphology of dendritic spines.

A New Family of Multilevel Grid Connected Inverters Based on Packed U Cell Topology.

PubMed

Pakdel, Majid; Jalilzadeh, Saeid

2017-09-29

In this paper a novel packed U cell (PUC) based multilevel grid connected inverter is proposed. Unlike the U cell arrangement which consists of two power switches and one capacitor, in the proposed converter topology a lower DC power supply from renewable energy resources such as photovoltaic arrays (PV) is used as a base power source. The proposed topology offers higher efficiency and lower cost using a small number of power switches and a lower DC power source which is supplied from renewable energy resources. Other capacitor voltages are extracted from the base lower DC power source using isolated DC-DC power converters. The operation principle of proposed transformerless multilevel grid connected inverter is analyzed theoretically. Operation of the proposed multilevel grid connected inverter is verified through simulation studies. An experimental prototype using STM32F407 discovery controller board is performed to verify the simulation results.

A vessel length-based method to compute coronary fractional flow reserve from optical coherence tomography images.

PubMed

Lee, Kyung Eun; Lee, Seo Ho; Shin, Eun-Seok; Shim, Eun Bo

2017-06-26

Hemodynamic simulation for quantifying fractional flow reserve (FFR) is often performed in a patient-specific geometry of coronary arteries reconstructed from the images from various imaging modalities. Because optical coherence tomography (OCT) images can provide more precise vascular lumen geometry, regardless of stenotic severity, hemodynamic simulation based on OCT images may be effective. The aim of this study is to perform OCT-FFR simulations by coupling a 3D CFD model from geometrically correct OCT images with a LPM based on vessel lengths extracted from CAG data with clinical validations for the present method. To simulate coronary hemodynamics, we developed a fast and accurate method that combined a computational fluid dynamics (CFD) model of an OCT-based region of interest (ROI) with a lumped parameter model (LPM) of the coronary microvasculature and veins. Here, the LPM was based on vessel lengths extracted from coronary X-ray angiography (CAG) images. Based on a vessel length-based approach, we describe a theoretical formulation for the total resistance of the LPM from a three-dimensional (3D) CFD model of the ROI. To show the utility of this method, we present calculated examples of FFR from OCT images. To validate the OCT-based FFR calculation (OCT-FFR) clinically, we compared the computed OCT-FFR values for 17 vessels of 13 patients with clinically measured FFR (M-FFR) values. A novel formulation for the total resistance of LPM is introduced to accurately simulate a 3D CFD model of the ROI. The simulated FFR values compared well with clinically measured ones, showing the accuracy of the method. Moreover, the present method is fast in terms of computational time, enabling clinicians to provide solutions handled within the hospital.

Strain gauge using Si-based optical microring resonator.

PubMed

Lei, Longhai; Tang, Jun; Zhang, Tianen; Guo, Hao; Li, Yanna; Xie, Chengfeng; Shang, Chenglong; Bi, Yu; Zhang, Wendong; Xue, Chenyang; Liu, Jun

2014-12-20

This paper presents a strain gauge using the mechanical-optical coupling method. The Si-based optical microring resonator was employed as the sensing element, which was embedded on the microcantilevers. The experimental results show that applying external strain triggers a clear redshift of the output resonant spectrum of the structure. The sensitivity of 93.72  pm/MPa was achieved, which also was verified using theoretical simulations. This paper provides what we believe is a new method to develop micro-opto-electromechanical system (MOEMS) sensors.

Combustion in an acceleration field: A survey of Soviet literature

NASA Technical Reports Server (NTRS)

Radloff, S. J.; Osborn, J. R.

1980-01-01

The effect of an acceleration field on the burning rate of a solid propellant was measured from -900g's to +1000g's using both double base and ammonium perchlorate based propellants. The acceleration fields were simulated using a centrifuge device and the burning rate was recorded. Both metalized and non-metalized variations of each propellant were tested and it was found that acceleration fields affect the burning rate. For the most part the theoretical predictions and the experimental results agreed.

Design of a Novel Electro-hydraulic Drive Downhole Tractor

NASA Astrophysics Data System (ADS)

Fang, Delei; Shang, Jianzhong; Yang, Junhong; Wang, Zhuo; Wu, Wei

2018-02-01

In order to improve the traction ability and the work efficiency of downhole tractor in oil field, a novel electro-hydraulic drive downhole tractor was designed. The tractor’s supporting mechanism and moving mechanism were analyzed based on the tractor mechanical structure. Through the introduction of hydraulic system, the hydraulic drive mechanism and the implementation process were researched. Based on software, analysis of tractor hydraulic drive characteristic and movement performance were simulated, which provide theoretical basis for the development of tractor prototype.

[Modeling and analysis of volume conduction based on field-circuit coupling].

PubMed

Tang, Zhide; Liu, Hailong; Xie, Xiaohui; Chen, Xiufa; Hou, Deming

2012-08-01

Numerical simulations of volume conduction can be used to analyze the process of energy transfer and explore the effects of some physical factors on energy transfer efficiency. We analyzed the 3D quasi-static electric field by the finite element method, and developed A 3D coupled field-circuit model of volume conduction basing on the coupling between the circuit and the electric field. The model includes a circuit simulation of the volume conduction to provide direct theoretical guidance for energy transfer optimization design. A field-circuit coupling model with circular cylinder electrodes was established on the platform of the software FEM3.5. Based on this, the effects of electrode cross section area, electrode distance and circuit parameters on the performance of volume conduction system were obtained, which provided a basis for optimized design of energy transfer efficiency.

Prediction of energy balance and utilization for solar electric cars

NASA Astrophysics Data System (ADS)

Cheng, K.; Guo, L. M.; Wang, Y. K.; Zafar, M. T.

2017-11-01

Solar irradiation and ambient temperature are characterized by region, season and time-domain, which directly affects the performance of solar energy based car system. In this paper, the model of solar electric cars used was based in Xi’an. Firstly, the meteorological data are modelled to simulate the change of solar irradiation and ambient temperature, and then the temperature change of solar cell is calculated using the thermal equilibrium relation. The above work is based on the driving resistance and solar cell power generation model, which is simulated under the varying radiation conditions in a day. The daily power generation and solar electric car cruise mileage can be predicted by calculating solar cell efficiency and power. The above theoretical approach and research results can be used in the future for solar electric car program design and optimization for the future developments.

The Equivalence of Information-Theoretic and Likelihood-Based Methods for Neural Dimensionality Reduction

PubMed Central

Williamson, Ross S.; Sahani, Maneesh; Pillow, Jonathan W.

2015-01-01

Stimulus dimensionality-reduction methods in neuroscience seek to identify a low-dimensional space of stimulus features that affect a neuron’s probability of spiking. One popular method, known as maximally informative dimensions (MID), uses an information-theoretic quantity known as “single-spike information” to identify this space. Here we examine MID from a model-based perspective. We show that MID is a maximum-likelihood estimator for the parameters of a linear-nonlinear-Poisson (LNP) model, and that the empirical single-spike information corresponds to the normalized log-likelihood under a Poisson model. This equivalence implies that MID does not necessarily find maximally informative stimulus dimensions when spiking is not well described as Poisson. We provide several examples to illustrate this shortcoming, and derive a lower bound on the information lost when spiking is Bernoulli in discrete time bins. To overcome this limitation, we introduce model-based dimensionality reduction methods for neurons with non-Poisson firing statistics, and show that they can be framed equivalently in likelihood-based or information-theoretic terms. Finally, we show how to overcome practical limitations on the number of stimulus dimensions that MID can estimate by constraining the form of the non-parametric nonlinearity in an LNP model. We illustrate these methods with simulations and data from primate visual cortex. PMID:25831448

New robust statistical procedures for the polytomous logistic regression models.

PubMed

Castilla, Elena; Ghosh, Abhik; Martin, Nirian; Pardo, Leandro

2018-05-17

This article derives a new family of estimators, namely the minimum density power divergence estimators, as a robust generalization of the maximum likelihood estimator for the polytomous logistic regression model. Based on these estimators, a family of Wald-type test statistics for linear hypotheses is introduced. Robustness properties of both the proposed estimators and the test statistics are theoretically studied through the classical influence function analysis. Appropriate real life examples are presented to justify the requirement of suitable robust statistical procedures in place of the likelihood based inference for the polytomous logistic regression model. The validity of the theoretical results established in the article are further confirmed empirically through suitable simulation studies. Finally, an approach for the data-driven selection of the robustness tuning parameter is proposed with empirical justifications. © 2018, The International Biometric Society.

Line tension of a two dimensional gas-liquid interface.

PubMed

Santra, Mantu; Bagchi, Biman

2009-08-28

In two dimensional (2D) gas-liquid systems, the reported simulation values of line tension are known to disagree with the existing theoretical estimates. We find that while the simulation erred in truncating the range of the interaction potential, and as a result grossly underestimated the actual value, the earlier theoretical calculation was also limited by several approximations. When both the simulation and the theory are improved, we find that the estimate of line tension is in better agreement with each other. The small value of surface tension suggests increased influence of noncircular clusters in 2D gas-liquid nucleation, as indeed observed in a recent simulation.

Modeling of optical mirror and electromechanical behavior

NASA Astrophysics Data System (ADS)

Wang, Fang; Lu, Chao; Liu, Zishun; Liu, Ai Q.; Zhang, Xu M.

2001-10-01

This paper presents finite element (FE) simulation and theoretical analysis of novel MEMS fiber-optical switches actuated by electrostatic attraction. FE simulation for the switches under static and dynamic loading are first carried out to reveal the mechanical characteristics of the minimum or critical switching voltages, the natural frequencies, mode shapes and response under different levels of electrostatic attraction load. To validate the FE simulation results, a theoretical (or analytical) model is then developed for one specific switch, i.e., Plate_40_104. Good agreement is found between the FE simulation and the analytical results. From both FE simulation and theoretical analysis, the critical switching voltage for Plate_40_104 is derived to be 238 V for the switching angel of 12 degree(s). The critical switching on and off times are 431 microsecond(s) and 67 microsecond(s) , respectively. The present study not only develops good FE and analytical models, but also demonstrates step by step a method to simplify a real optical switch structure with reference to the FE simulation results for analytical purpose. With the FE and analytical models, it is easy to obtain any information about the mechanical behaviors of the optical switches, which are helpful in yielding optimized design.

Improved Safety and Cost Savings from Reductions in Cast-Saw Burns After Simulation-Based Education for Orthopaedic Surgery Residents.

PubMed

Bae, Donald S; Lynch, Hayley; Jamieson, Katherine; Yu-Moe, C Winnie; Roussin, Christopher

2017-09-06

The purpose of this investigation was to characterize the clinical efficacy and cost-effectiveness of simulation training aimed at reducing cast-saw injuries. Third-year orthopaedic residents underwent simulation-based instruction on distal radial fracture reduction, casting, and cast removal using an oscillating saw. The analysis compared incidences of cast-saw injuries and associated costs before and after the implementation of the simulation curriculum. Actual and potential costs associated with cast-saw injuries included wound care, extra clinical visits, and potential total payment (indemnity and expense payments). Curriculum costs were calculated through time-derived, activity-based accounting methods. The researchers compared the costs of cast-saw injuries and the simulation curriculum to determine overall savings and return on investment. In the 2.5 years prior to simulation, cast-saw injuries occurred in approximately 4.3 per 100 casts cut by orthopaedic residents. For the 2.5-year period post-simulation, the injury rate decreased significantly to approximately 0.7 per 100 casts cut (p = 0.002). The total cost to implement the casting simulation was $2,465.31 per 6-month resident rotation. On the basis of historical data related to cast-saw burns (n = 6), total payments ranged from $2,995 to $25,000 per claim. The anticipated savings from averted cast-saw injuries and associated medicolegal payments in the 2.5 years post-simulation was $27,131, representing an 11-to-1 return on investment. Simulation-based training for orthopaedic surgical residents was effective in reducing cast-saw injuries and had a high theoretical return on investment. These results support further investment in simulation-based training as cost-effective means of improving patient safety and clinical outcomes. Therapeutic Level III. See Instructions for Authors for a complete description of levels of evidence.

Structural relaxation in supercooled orthoterphenyl.

PubMed

Chong, S-H; Sciortino, F

2004-05-01

We report molecular-dynamics simulation results performed for a model of molecular liquid orthoterphenyl in supercooled states, which we then compare with both experimental data and mode-coupling-theory (MCT) predictions, aiming at a better understanding of structural relaxation in orthoterphenyl. We pay special attention to the wave number dependence of the collective dynamics. It is shown that the simulation results for the model share many features with experimental data for real system, and that MCT captures the simulation results at the semiquantitative level except for intermediate wave numbers connected to the overall size of the molecule. Theoretical results at the intermediate wave number region are found to be improved by taking into account the spatial correlation of the molecule's geometrical center. This supports the idea that unusual dynamical properties at the intermediate wave numbers, reported previously in simulation studies for the model and discernible in coherent neutron-scattering experimental data, are basically due to the coupling of the rotational motion to the geometrical-center dynamics. However, there still remain qualitative as well as quantitative discrepancies between theoretical prediction and corresponding simulation results at the intermediate wave numbers, which call for further theoretical investigation.

Design and simulation of a ~390 GHz seventh harmonic gyrotron using a large orbit electron beam

NASA Astrophysics Data System (ADS)

Li, Fengping; He, Wenlong; Cross, Adrian W.; Donaldson, Craig R.; Zhang, Liang; Phelps, Alan D. R.; Ronald, Kevin

2010-04-01

A ~390 GHz harmonic gyrotron based on a cusp electron gun has been designed and numerically modelled. The gyrotron operates at the seventh harmonic of the electron cyclotron frequency with the beam interacting with a TE71 waveguide mode. Theoretical as well as numerical simulation results using the 3D particle-in-cell code MAGIC are presented. The cusp gun generated an axis-encircling, annular shaped electron beam of energy 40 keV, current 1.5 A with a velocity ratio α of 3. Smooth cylindrical waveguides have been studied as the interaction cavities and their cavity Q optimized for 390 GHz operation. In the simulations ~600 W of output power at the design frequency has been demonstrated.

Collisional-radiative simulations of a supersonic and radiatively cooled aluminum plasma jet

NASA Astrophysics Data System (ADS)

Espinosa, G.; Gil, J. M.; Rodriguez, R.; Rubiano, J. G.; Mendoza, M. A.; Martel, P.; Minguez, E.; Suzuki-Vidal, F.; Lebedev, S. V.; Swadling, G. F.; Burdiak, G.; Pickworth, L. A.; Skidmore, J.

2015-12-01

A computational investigation based on collisional-radiative simulations of a supersonic and radiatively cooled aluminum plasma jet is presented. The jet, both in vacuum and in argon ambient gas, was produced on the MAGPIE (Mega Ampere Generator for Plasma Implosion Experiments) generator and is formed by ablation of an aluminum foil driven by a 1.4 MA, 250 ns current pulse in a radial foil Z-pinch configuration. In this work, population kinetics and radiative properties simulations of the jet in different theoretical approximations were performed. In particular, local thermodynamic equilibrium (LTE), non-LTE steady state (SS) and non-LTE time dependent (TD) models have been considered. This study allows us to make a convenient microscopic characterization of the aluminum plasma jet.

Electron-ion coupling in semiconductors beyond Fermi's Golden Rule [On the electron-ion coupling in semiconductors beyond Fermi's Golden Rule

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

Medvedev, Nikita; Li, Zheng; Tkachenko, Victor

2017-01-31

In the present study, a theoretical study of electron-phonon (electron-ion) coupling rates in semiconductors driven out of equilibrium is performed. Transient change of optical coefficients reflects the band gap shrinkage in covalently bonded materials, and thus, the heating of atomic lattice. Utilizing this dependence, we test various models of electron-ion coupling. The simulation technique is based on tight-binding molecular dynamics. Our simulations with the dedicated hybrid approach (XTANT) indicate that the widely used Fermi's golden rule can break down describing material excitation on femtosecond time scales. In contrast, dynamical coupling proposed in this work yields a reasonably good agreement ofmore » simulation results with available experimental data.« less

Angle-of-arrival variance of waves and rays in strong atmospheric scattering: split-step simulation results

NASA Astrophysics Data System (ADS)

Voelz, David; Wijerathna, Erandi; Xiao, Xifeng; Muschinski, Andreas

2017-09-01

The analysis of optical propagation through both deterministic and stochastic refractive-index fields may be substantially simplified if diffraction effects can be neglected. With regard to simplification, it is known that certain geometricaloptics predictions often agree well with field observations but it is not always clear why this is so. Here, a new investigation of this issue is presented involving wave optics and geometrical (ray) optics computer simulations of a beam of visible light propagating through fully turbulent, homogeneous and isotropic refractive-index fields. We compare the computationally simulated, aperture-averaged angle-of-arrival variances (for aperture diameters ranging from 0.5 to 13 Fresnel lengths) with theoretical predictions based on the Rytov theory.

Geometric characterization and simulation of planar layered elastomeric fibrous biomaterials

DOE PAGES

Carleton, James B.; D’Amore, Antonio; Feaver, Kristen R.; ...

2014-10-13

Many important biomaterials are composed of multiple layers of networked fibers. While there is a growing interest in modeling and simulation of the mechanical response of these biomaterials, a theoretical foundation for such simulations has yet to be firmly established. Moreover, correctly identifying and matching key geometric features is a critically important first step for performing reliable mechanical simulations. This paper addresses these issues in two ways. First, using methods of geometric probability, we develop theoretical estimates for the mean linear and areal fiber intersection densities for 2-D fibrous networks. These densities are expressed in terms of the fiber densitymore » and the orientation distribution function, both of which are relatively easy-to-measure properties. Secondly, we develop a random walk algorithm for geometric simulation of 2-D fibrous networks which can accurately reproduce the prescribed fiber density and orientation distribution function. Furthermore, the linear and areal fiber intersection densities obtained with the algorithm are in agreement with the theoretical estimates. Both theoretical and computational results are compared with those obtained by post-processing of scanning electron microscope images of actual scaffolds. These comparisons reveal difficulties inherent to resolving fine details of multilayered fibrous networks. Finally, the methods provided herein can provide a rational means to define and generate key geometric features from experimentally measured or prescribed scaffold structural data.« less

A new probability distribution model of turbulent irradiance based on Born perturbation theory

NASA Astrophysics Data System (ADS)

Wang, Hongxing; Liu, Min; Hu, Hao; Wang, Qian; Liu, Xiguo

2010-10-01

The subject of the PDF (Probability Density Function) of the irradiance fluctuations in a turbulent atmosphere is still unsettled. Theory reliably describes the behavior in the weak turbulence regime, but theoretical description in the strong and whole turbulence regimes are still controversial. Based on Born perturbation theory, the physical manifestations and correlations of three typical PDF models (Rice-Nakagami, exponential-Bessel and negative-exponential distribution) were theoretically analyzed. It is shown that these models can be derived by separately making circular-Gaussian, strong-turbulence and strong-turbulence-circular-Gaussian approximations in Born perturbation theory, which denies the viewpoint that the Rice-Nakagami model is only applicable in the extremely weak turbulence regime and provides theoretical arguments for choosing rational models in practical applications. In addition, a common shortcoming of the three models is that they are all approximations. A new model, called the Maclaurin-spread distribution, is proposed without any approximation except for assuming the correlation coefficient to be zero. So, it is considered that the new model can exactly reflect the Born perturbation theory. Simulated results prove the accuracy of this new model.

Contact Line Dynamics

NASA Astrophysics Data System (ADS)

Kreiss, Gunilla; Holmgren, Hanna; Kronbichler, Martin; Ge, Anthony; Brant, Luca

2017-11-01

The conventional no-slip boundary condition leads to a non-integrable stress singularity at a moving contact line. This makes numerical simulations of two-phase flow challenging, especially when capillarity of the contact point is essential for the dynamics of the flow. We will describe a modeling methodology, which is suitable for numerical simulations, and present results from numerical computations. The methodology is based on combining a relation between the apparent contact angle and the contact line velocity, with the similarity solution for Stokes flow at a planar interface. The relation between angle and velocity can be determined by theoretical arguments, or from simulations using a more detailed model. In our approach we have used results from phase field simulations in a small domain, but using a molecular dynamics model should also be possible. In both cases more physics is included and the stress singularity is removed.

Theoretical and Experimental Investigations of Coincidences in Poisson Distributed Pulse Trains and Spectral Distortion Caused by Pulse Pileup.

NASA Astrophysics Data System (ADS)

Bristow, Quentin

1990-01-01

Part one of this two-part study is concerned with the multiple coincidences in pulse trains from X-ray and gamma radiation detectors which are the cause of pulse pileup. A sequence of pulses with inter-arrival times less than tau, the resolving time of the pulse-height analysis system used to acquire spectra, is called a multiple pulse string. Such strings can be classified on the basis of the number of pulses they contain, or the number of resolving times they cover. The occurrence rates of such strings are derived from theoretical considerations. Logic circuits were devised to make experimental measurements of multiple pulse string occurrence rates in the output from a NaI(Tl) scintillation detector over a wide range of count rates. Markov process theory was used to predict state transition rates in the logic circuits, enabling the experimental data to be checked rigorously for conformity with those predicted for a Poisson distribution. No fundamental discrepancies were observed. Part two of the study is concerned with a theoretical analysis of pulse pileup and the development of a discrete correction algorithm, based on the use of a function to simulate the coincidence spectrum produced by partial sums of pulses. Monte Carlo simulations, incorporating criteria for pulse pileup inherent in the operation of modern ADC's, were used to generate pileup spectra due to coincidences between two pulses, (1st order pileup) and three pulses (2nd order pileup), for different semi-Gaussian pulse shapes. Coincidences between pulses in a single channel produced a basic probability density function spectrum which can be regarded as an impulse response for a particular pulse shape. The use of a flat spectrum (identical count rates in all channels) in the simulations, and in a parallel theoretical analysis, showed the 1st order pileup distorted the spectrum to a linear ramp with a pileup tail. The correction algorithm was successfully applied to correct entire spectra for 1st and 2nd order pileup; both those generated by Monte Carlo simulations and in addition some real spectra acquired with a laboratory multichannel analysis system.

Charge carrier mobility and electronic properties of Al(Op)3: impact of excimer formation

PubMed Central

Friederich, Pascal; Schäfer, Bernhard; Fattori, Valeria; Sun, Xiangnan; Strunk, Timo; Meded, Velimir; Hueso, Luis E; Wenzel, Wolfgang; Ruben, Mario

2015-01-01

Summary We have studied the electronic properties and the charge carrier mobility of the organic semiconductor tris(1-oxo-1H-phenalen-9-olate)aluminium(III) (Al(Op)3) both experimentally and theoretically. We experimentally estimated the HOMO and LUMO energy levels to be −5.93 and −3.26 eV, respectively, which were close to the corresponding calculated values. Al(Op)3 was successfully evaporated onto quartz substrates and was clearly identified in the absorption spectra of both the solution and the thin film. A structured steady state fluorescence emission was detected in solution, whereas a broad, red-shifted emission was observed in the thin film. This indicates the formation of excimers in the solid state, which is crucial for the transport properties. The incorporation of Al(Op)3 into organic thin film transistors (TFTs) was performed in order to measure the charge carrier mobility. The experimental setup detected no electron mobility, while a hole mobility between 0.6 × 10−6 and 2.1 × 10−6 cm2·V−1·s−1 was measured. Theoretical simulations, on the other hand, predicted an electron mobility of 9.5 × 10−6 cm2·V−1·s−1 and a hole mobility of 1.4 × 10−4 cm2·V−1·s−1. The theoretical simulation for the hole mobility predicted an approximately one order of magnitude higher hole mobility than was observed in the experiment, which is considered to be in good agreement. The result for the electron mobility was, on the other hand, unexpected, as both the calculated electron mobility and chemical common sense (based on the capability of extended aromatic structures to efficiently accept and delocalize additional electrons) suggest more robust electron charge transport properties. This discrepancy is explained by the excimer formation, whose inclusion in the multiscale simulation workflow is expected to bring the theoretical simulation and experiment into agreement. PMID:26171287

Modelling giant radio halos. Doctoral Thesis Award Lecture 2012

NASA Astrophysics Data System (ADS)

Donnert, J. M. F.

2013-06-01

We review models for giant radio halos in clusters of galaxies, with a focus on numerical and theoretical work. After summarising the most important observations of these objects, we present an introduction to the theoretical aspects of hadronic models. We compare these models with observations using simulations and find severe problems for hadronic models. We give a short introduction to reacceleration models and show results from the first simulation of CRe reacceleration in cluster mergers. We find that in-line with previous theoretical work, reacceleration models are able to elegantly explain main observables of giant radio halos.

Improving Simulated Annealing by Recasting it as a Non-Cooperative Game

NASA Technical Reports Server (NTRS)

Wolpert, David; Bandari, Esfandiar; Tumer, Kagan

2001-01-01

The game-theoretic field of COllective INtelligence (COIN) concerns the design of computer-based players engaged in a non-cooperative game so that as those players pursue their self-interests, a pre-specified global goal for the collective computational system is achieved "as a side-effect". Previous implementations of COIN algorithms have outperformed conventional techniques by up to several orders of magnitude, on domains ranging from telecommunications control to optimization in congestion problems. Recent mathematical developments have revealed that these previously developed game-theory-motivated algorithms were based on only two of the three factors determining performance. Consideration of only the third factor would instead lead to conventional optimization techniques like simulated annealing that have little to do with non-cooperative games. In this paper we present an algorithm based on all three terms at once. This algorithm can be viewed as a way to modify simulated annealing by recasting it as a non-cooperative game, with each variable replaced by a player. This recasting allows us to leverage the intelligent behavior of the individual players to substantially improve the exploration step of the simulated annealing. Experiments are presented demonstrating that this recasting improves simulated annealing by several orders of magnitude for spin glass relaxation and bin-packing.

Laboratory Evaluation and Application of Microwave Absorption Properties Under Simulated Conditions for Planetary Atmospheres

NASA Technical Reports Server (NTRS)

Steffes, Paul G.

1997-01-01

Radio absorptivity data for planetary atmospheres obtained from spacecraft radio occultation experiments and earth-based radio astronomical observations can be used to infer abundances of microwave absorbing constituents in those atmospheres, as long as reliable information regarding the microwave absorbing properties of potential constituents is available. The use of theoretically-derived microwave absorption properties for such atmospheric constituents, or using laboratory measurements of such properties under environmental conditions which are significantly different than those of the planetary atmosphere being studied, often leads to significant misinterpretation of available opacity data. Laboratory measurements completed under this grant (NAGW-533), have shown that the opacity from, SO2 under simulated Venus conditions is best described by a different lineshape than was previously used in theoretical predictions. The recognition of the need to make such laboratory measurements of simulated planetary atmospheres over a range of temperatures and pressures which correspond to the altitudes probed by both radio occultation experiments and radio astronomical observations, and over a range of frequencies which correspond to those used in both radio occultation experiments and radio astronomical observations, has led to the development of a facility at Georgia Tech which is capable of making such measurements. It has been the goal of this investigation to conduct such measurements and to apply the results to a wide range of planetary observations, both spacecraft and earth-based, in order to determine the identity and abundance profiles of constituents in those planetary atmospheres.

Improving the analysis of near-spectroscopy data with multivariate classification of hemodynamic patterns: a theoretical formulation and validation.

PubMed

Gemignani, Jessica; Middell, Eike; Barbour, Randall L; Graber, Harry L; Blankertz, Benjamin

2018-04-04

The statistical analysis of functional near infrared spectroscopy (fNIRS) data based on the general linear model (GLM) is often made difficult by serial correlations, high inter-subject variability of the hemodynamic response, and the presence of motion artifacts. In this work we propose to extract information on the pattern of hemodynamic activations without using any a priori model for the data, by classifying the channels as 'active' or 'not active' with a multivariate classifier based on linear discriminant analysis (LDA). This work is developed in two steps. First we compared the performance of the two analyses, using a synthetic approach in which simulated hemodynamic activations were combined with either simulated or real resting-state fNIRS data. This procedure allowed for exact quantification of the classification accuracies of GLM and LDA. In the case of real resting-state data, the correlations between classification accuracy and demographic characteristics were investigated by means of a Linear Mixed Model. In the second step, to further characterize the reliability of the newly proposed analysis method, we conducted an experiment in which participants had to perform a simple motor task and data were analyzed with the LDA-based classifier as well as with the standard GLM analysis. The results of the simulation study show that the LDA-based method achieves higher classification accuracies than the GLM analysis, and that the LDA results are more uniform across different subjects and, in contrast to the accuracies achieved by the GLM analysis, have no significant correlations with any of the demographic characteristics. Findings from the real-data experiment are consistent with the results of the real-plus-simulation study, in that the GLM-analysis results show greater inter-subject variability than do the corresponding LDA results. The results obtained suggest that the outcome of GLM analysis is highly vulnerable to violations of theoretical assumptions, and that therefore a data-driven approach such as that provided by the proposed LDA-based method is to be favored.

Trimming algorithm of frequency modulation for CIAE-230 MeV proton superconducting synchrocyclotron model cavity

NASA Astrophysics Data System (ADS)

Li, Pengzhan; Zhang, Tianjue; Ji, Bin; Hou, Shigang; Guo, Juanjuan; Yin, Meng; Xing, Jiansheng; Lv, Yinlong; Guan, Fengping; Lin, Jun

2017-01-01

A new project, the 230 MeV proton superconducting synchrocyclotron for cancer therapy, was proposed at CIAE in 2013. A model cavity is designed to verify the frequency modulation trimming algorithm featuring a half-wave structure and eight sets of rotating blades for 1 kHz frequency modulation. Based on the electromagnetic (EM) field distribution analysis of the model cavity, the variable capacitor works as a function of time and the frequency can be written in Maclaurin series. Curve fitting is applied for theoretical frequency and original simulation frequency. The second-order fitting excels at the approximation given its minimum variance. Constant equivalent inductance is considered as an important condition in the calculation. The equivalent parameters of theoretical frequency can be achieved through this conversion. Then the trimming formula for rotor blade outer radius is found by discretization in time domain. Simulation verification has been performed and the results show that the calculation radius with minus 0.012 m yields an acceptable result. The trimming amendment in the time range of 0.328-0.4 ms helps to reduce the frequency error to 0.69% in Simulation C with an increment of 0.075 mm/0.001 ms, which is half of the error in Simulation A (constant radius in 0.328-0.4 ms). The verification confirms the feasibility of the trimming algorithm for synchrocyclotron frequency modulation.

Performance of a hydrogen burner to simulate air entering scramjet combustors. [simulation of total temperature, total pressure, and volume fraction of oxygen of air at flight conditions

NASA Technical Reports Server (NTRS)

Russin, W. R.

1974-01-01

Tests were conducted to determine the performance of a hydrogen burner used to produce a test gas that simulates air entering a scramjet combustor at various flight conditions. The test gas simulates air in that it duplicates the total temperature, total pressure, and the volume fraction of oxygen of air at flight conditions. The main objective of the tests was to determine the performance of the burner as a function of the effective exhaust port area. The conclusions were: (1) pressure oscillations of the chugging type were reduced in amplitude to plus or minus 2 percent of the mean pressure level by proper sizing of hydrogen, oxygen, and air injector flow areas; (2) combustion efficiency remained essentially constant as the exhaust port area was increased by a factor of 3.4; (3) the mean total temperature determined from integrating the exit radial gas property profiles was within plus or minus 5 percent of the theoretical bulk total temperature; (4) the measured exit total temperature profile had a local peak temperature more than 30 percent greater than the theoretical bulk total temperature; and (5) measured heat transfer to the burner liner was 75 percent of that predicted by theory based on a flat radial temperature profile.

Statistical properties of several models of fractional random point processes

NASA Astrophysics Data System (ADS)

Bendjaballah, C.

2011-08-01

Statistical properties of several models of fractional random point processes have been analyzed from the counting and time interval statistics points of view. Based on the criterion of the reduced variance, it is seen that such processes exhibit nonclassical properties. The conditions for these processes to be treated as conditional Poisson processes are examined. Numerical simulations illustrate part of the theoretical calculations.

Examinations of electron temperature calculation methods in Thomson scattering diagnostics.

PubMed

Oh, Seungtae; Lee, Jong Ha; Wi, Hanmin

2012-10-01

Electron temperature from Thomson scattering diagnostic is derived through indirect calculation based on theoretical model. χ-square test is commonly used in the calculation, and the reliability of the calculation method highly depends on the noise level of input signals. In the simulations, noise effects of the χ-square test are examined and scale factor test is proposed as an alternative method.

High Capacity Garnet-Based All-Solid-State Lithium Batteries: Fabrication and 3D-Microstructure Resolved Modeling.

PubMed

Finsterbusch, Martin; Danner, Timo; Tsai, Chih-Long; Uhlenbruck, Sven; Latz, Arnulf; Guillon, Olivier

2018-06-21

The development of high-capacity, high-performance all-solid-state batteries requires the specific design and optimization of its components, especially on the positive electrode side. For the first time, we were able to produce a completely inorganic mixed positive electrode consisting only of LiCoO 2 and Ta-substituted Li 7 La 3 Zr 2 O 12 (LLZ:Ta) without the use of additional sintering aids or conducting additives, which has a high theoretical capacity density of 1 mAh/cm 2 . A true all-solid-state cell composed of a Li metal negative electrode, a LLZ:Ta garnet electrolyte, and a 25 μm thick LLZ:Ta + LiCoO 2 mixed positive electrode was manufactured and characterized. The cell shows 81% utilization of theoretical capacity upon discharging at elevated temperatures and rather high discharge rates of 0.1 mA (0.1 C). However, even though the room temperature performance is also among the highest reported so far for similar cells, it still falls far short of the theoretical values. Therefore, a 3D reconstruction of the manufactured mixed positive electrode was used for the first time as input for microstructure-resolved continuum simulations. The simulations are able to reproduce the electrochemical behavior at elevated temperature favorably, however fail completely to predict the performance loss at room temperature. Extensive parameter studies were performed to identify the limiting processes, and as a result, interface phenomena occurring at the cathode active material/solid-electrolyte interface were found to be the most probable cause for the low performance at room temperature. Furthermore, the simulations are used for a sound estimation of the optimization potential that can be realized with this type of cell, which provides important guidelines for future oxide based all-solid-state battery research and fabrication.

Fast solver for large scale eddy current non-destructive evaluation problems

NASA Astrophysics Data System (ADS)

Lei, Naiguang

Eddy current testing plays a very important role in non-destructive evaluations of conducting test samples. Based on Faraday's law, an alternating magnetic field source generates induced currents, called eddy currents, in an electrically conducting test specimen. The eddy currents generate induced magnetic fields that oppose the direction of the inducing magnetic field in accordance with Lenz's law. In the presence of discontinuities in material property or defects in the test specimen, the induced eddy current paths are perturbed and the associated magnetic fields can be detected by coils or magnetic field sensors, such as Hall elements or magneto-resistance sensors. Due to the complexity of the test specimen and the inspection environments, the availability of theoretical simulation models is extremely valuable for studying the basic field/flaw interactions in order to obtain a fuller understanding of non-destructive testing phenomena. Theoretical models of the forward problem are also useful for training and validation of automated defect detection systems. Theoretical models generate defect signatures that are expensive to replicate experimentally. In general, modelling methods can be classified into two categories: analytical and numerical. Although analytical approaches offer closed form solution, it is generally not possible to obtain largely due to the complex sample and defect geometries, especially in three-dimensional space. Numerical modelling has become popular with advances in computer technology and computational methods. However, due to the huge time consumption in the case of large scale problems, accelerations/fast solvers are needed to enhance numerical models. This dissertation describes a numerical simulation model for eddy current problems using finite element analysis. Validation of the accuracy of this model is demonstrated via comparison with experimental measurements of steam generator tube wall defects. These simulations generating two-dimension raster scan data typically takes one to two days on a dedicated eight-core PC. A novel direct integral solver for eddy current problems and GPU-based implementation is also investigated in this research to reduce the computational time.

State-resolved Thermal/Hyperthermal Dynamics of Atmospheric Species

DTIC Science & Technology

2015-06-23

gas -room temperature ionic liquid (RTIL) interfaces. 2) Large scale trajectory simulations for theoretical analysis of gas - liquid scattering studies...areas: 1) Diode laser and LIF studies of hyperthermal CO2 and NO collisions at the gas -room temperature ionic liquid (RTIL) interfaces. 2) Large...scale trajectory simulations for theoretical analysis of gas - liquid scattering studies, 3) LIF data for state-resolved scattering of hyperthermal NO at

Two-phase flow characterization based on advanced instrumentation, neural networks, and mathematical modeling

NASA Astrophysics Data System (ADS)

Mi, Ye

1998-12-01

The major objective of this thesis is focused on theoretical and experimental investigations of identifying and characterizing vertical and horizontal flow regimes in two-phase flows. A methodology of flow regime identification with impedance-based neural network systems and a comprehensive model of vertical slug flow have been developed. Vertical slug flow has been extensively investigated and characterized with geometric, kinematic and hydrodynamic parameters. A multi-sensor impedance void-meter and a multi-sensor magnetic flowmeter were developed. The impedance void-meter was cross-calibrated with other reliable techniques for void fraction measurements. The performance of the impedance void-meter to measure the void propagation velocity was evaluated by the drift flux model. It was proved that the magnetic flowmeter was applicable to vertical slug flow measurements. Separable signals from these instruments allow us to unearth most characteristics of vertical slug flow. A methodology of vertical flow regime identification was developed. Supervised neural network and self-organizing neural network systems were employed. First, they were trained with results from an idealized simulation of impedance in a two-phase mixture. The simulation was mainly based on Mishima and Ishii's flow regime map, the drift flux model, and the newly developed model of slug flow. Then, these trained systems were tested with impedance signals. The results showed that the neural network systems were appropriate classifiers of vertical flow regimes. The theoretical models and experimental databases used in the simulation were reliable. Furthermore, this approach was applied successfully to horizontal flow identification. A comprehensive model was developed to predict important characteristics of vertical slug flow. It was realized that the void fraction of the liquid slug is determined by the relative liquid motion between the Taylor bubble tail and the Taylor bubble wake. Relying on this understanding and experimental results, a special relationship was built for the void fraction of the liquid slug. The prediction of the void fraction of the liquid slug was considerably improved. Experimental characterization of vertical slug flows was performed extensively with the impedance void-meter and the magnetic flowmeter. The theoretical predictions were compared with the experimental results. The agreements between them are very satisfactory.

An experimental and theoretical analysis of a foil-air bearing rotor system

NASA Astrophysics Data System (ADS)

Bonello, P.; Hassan, M. F. Bin

2018-01-01

Although there is considerable research on the experimental testing of foil-air bearing (FAB) rotor systems, only a small fraction has been correlated with simulations from a full nonlinear model that links the rotor, air film and foil domains, due to modelling complexity and computational burden. An approach for the simultaneous solution of the three domains as a coupled dynamical system, introduced by the first author and adopted by independent researchers, has recently demonstrated its capability to address this problem. This paper uses this approach, with further developments, in an experimental and theoretical study of a FAB-rotor test rig. The test rig is described in detail, including issues with its commissioning. The theoretical analysis uses a recently introduced modal-based bump foil model that accounts for interaction between the bumps and their inertia. The imposition of pressure constraints on the air film is found to delay the predicted onset of instability speed. The results lend experimental validation to a recent theoretically-based claim that the Gümbel condition may not be appropriate for a practical single-pad FAB. The satisfactory prediction of the salient features of the measured nonlinear behavior shows that the air film is indeed highly influential on the response, in contrast to an earlier finding.

Research and development of a control system for multi axis cooperative motion based on PMAC

NASA Astrophysics Data System (ADS)

Guo, Xiao-xiao; Dong, Deng-feng; Zhou, Wei-hu

2017-10-01

Based on Programmable Multi-axes Controller (PMAC), a design of a multi axis motion control system for the simulator of spatial targets' dynamic optical properties is proposed. According to analysis the properties of spatial targets' simulator motion control system, using IPC as the main control layer, TurboPMAC2 as the control layer to meet coordinated motion control, data acquisition and analog output. A simulator using 5 servomotors which is connected with speed reducers to drive the output axis was implemented to simulate the motion of both the sun and the space target. Based on PMAC using PID and a notch filter algorithm, negative feedback, the speed and acceleration feed forward algorithm to satisfy the axis' requirements of the good stability and high precision at low speeds. In the actual system, it shows that the velocity precision is higher than 0.04 s ° and the precision of repetitive positioning is better than 0.006° when each axis is at a low-speed. Besides, the system achieves the control function of multi axis coordinated motion. The design provides an important technical support for detecting spatial targets, also promoting the theoretical research.

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

NASA Astrophysics Data System (ADS)

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

2016-06-01

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

The impact of cloud vertical profile on liquid water path retrieval based on the bispectral method: A theoretical study based on large-eddy simulations of shallow marine boundary layer clouds.

PubMed

Miller, Daniel J; Zhang, Zhibo; Ackerman, Andrew S; Platnick, Steven; Baum, Bryan A

2016-04-27

Passive optical retrievals of cloud liquid water path (LWP), like those implemented for Moderate Resolution Imaging Spectroradiometer (MODIS), rely on cloud vertical profile assumptions to relate optical thickness ( τ ) and effective radius ( r e ) retrievals to LWP. These techniques typically assume that shallow clouds are vertically homogeneous; however, an adiabatic cloud model is plausibly more realistic for shallow marine boundary layer cloud regimes. In this study a satellite retrieval simulator is used to perform MODIS-like satellite retrievals, which in turn are compared directly to the large-eddy simulation (LES) output. This satellite simulator creates a framework for rigorous quantification of the impact that vertical profile features have on LWP retrievals, and it accomplishes this while also avoiding sources of bias present in previous observational studies. The cloud vertical profiles from the LES are often more complex than either of the two standard assumptions, and the favored assumption was found to be sensitive to cloud regime (cumuliform/stratiform). Confirming previous studies, drizzle and cloud top entrainment of dry air are identified as physical features that bias LWP retrievals away from adiabatic and toward homogeneous assumptions. The mean bias induced by drizzle-influenced profiles was shown to be on the order of 5-10 g/m 2 . In contrast, the influence of cloud top entrainment was found to be smaller by about a factor of 2. A theoretical framework is developed to explain variability in LWP retrievals by introducing modifications to the adiabatic r e profile. In addition to analyzing bispectral retrievals, we also compare results with the vertical profile sensitivity of passive polarimetric retrieval techniques.

The impact of cloud vertical profile on liquid water path retrieval based on the bispectral method: A theoretical study based on large-eddy simulations of shallow marine boundary layer clouds

PubMed Central

Miller, Daniel J.; Zhang, Zhibo; Ackerman, Andrew S.; Platnick, Steven; Baum, Bryan A.

2018-01-01

Passive optical retrievals of cloud liquid water path (LWP), like those implemented for Moderate Resolution Imaging Spectroradiometer (MODIS), rely on cloud vertical profile assumptions to relate optical thickness (τ) and effective radius (re) retrievals to LWP. These techniques typically assume that shallow clouds are vertically homogeneous; however, an adiabatic cloud model is plausibly more realistic for shallow marine boundary layer cloud regimes. In this study a satellite retrieval simulator is used to perform MODIS-like satellite retrievals, which in turn are compared directly to the large-eddy simulation (LES) output. This satellite simulator creates a framework for rigorous quantification of the impact that vertical profile features have on LWP retrievals, and it accomplishes this while also avoiding sources of bias present in previous observational studies. The cloud vertical profiles from the LES are often more complex than either of the two standard assumptions, and the favored assumption was found to be sensitive to cloud regime (cumuliform/stratiform). Confirming previous studies, drizzle and cloud top entrainment of dry air are identified as physical features that bias LWP retrievals away from adiabatic and toward homogeneous assumptions. The mean bias induced by drizzle-influenced profiles was shown to be on the order of 5–10 g/m2. In contrast, the influence of cloud top entrainment was found to be smaller by about a factor of 2. A theoretical framework is developed to explain variability in LWP retrievals by introducing modifications to the adiabatic re profile. In addition to analyzing bispectral retrievals, we also compare results with the vertical profile sensitivity of passive polarimetric retrieval techniques. PMID:29637042

Influence of electromechanical coupling on optical properties of InGaN quantum-dot based light-emitting diodes.

PubMed

Barettin, Daniele; Maur, Matthias Auf der; Carlo, Aldo di; Pecchia, Alessandro; Tsatsulnikov, Andrei F; Sakharov, Alexei V; Lundin, Wsevolod V; Nikolaev, Andrei E; Usov, Sergey O; Cherkashin, Nikolay; Hÿtch, Martin J; Karpov, Sergey Yu

2017-01-06

The impact of electromechanical coupling on optical properties of light-emitting diodes (LEDs) with InGaN/GaN quantum-dot (QD) active regions is studied by numerical simulations. The structure, i.e. the shape and the average In content of the QDs, has been directly derived from experimental data on out-of-plane strain distribution obtained from the geometric-phase analysis of a high-resolution transmission electron microscopy image of an LED structure grown by metalorganic vapor-phase epitaxy. Using continuum [Formula: see text] calculations, we have studied first the lateral and full electromechanical coupling between the QDs in the active region and its impact on the emission spectrum of a single QD located in the center of the region. Our simulations demonstrate the spectrum to be weakly affected by the coupling despite the strong common strain field induced in the QD active region. Then we analyzed the effect of vertical coupling between vertically stacked QDs as a function of the interdot distance. We have found that QCSE gives rise to a blue-shift of the overall emission spectrum when the interdot distance becomes small enough. Finally, we compared the theoretical spectrum obtained from simulation of the entire active region with an experimental electroluminescence (EL) spectrum. While the theoretical peak emission wavelength of the selected central QD corresponded well to that of the EL spectrum, the width of the latter one was determined by the scatter in the structures of various QDs located in the active region. Good agreement between the simulations and experiment achieved as a whole validates our model based on realistic structure of the QD active region and demonstrates advantages of the applied approach.

Forces and electronic transport in a contact formed by a graphene tip and a defective MoS2 monolayer: a theoretical study.

PubMed

di Felice, D; Dappe, Y J; González, C

2018-06-01

A theoretical study of a graphene-like tip used in atomic force microscopy (AFM) is presented. Based on first principles simulations, we proved the low reactivity of this kind of tip, using a MoS 2 monolayer as the testing sample. Our simulations show that the tip-MoS 2 interaction is mediated through weak van der Waals forces. Even on the defective monolayer, the interaction is reduced by one order of magnitude with respect to the values obtained using a highly reactive metallic tip. On the pristine monolayer, the S atoms were imaged for large distances together with the substitutional defects which should be observed as brighter spots in non-contact AFM measurements. This result is in contradiction with previous simulations performed with Cu or Si tips where the metallic defects were imaged for much larger distances than the S atoms. For shorter distances, the Mo sites will be brighter even though a vacancy is formed. On the other hand, the largest conductance value is obtained over the defect formed by two Mo atoms occupying a S divacancy when the half-occupied p y -states of the graphene-like tip find a better coupling with d-orbitals of the highest substitutional atom. Due to the weak interaction, no conductance plateau is formed in any of the sites. A great advantage of this tip lies in the absence of atomic transfer between the tip and the sample leading to a more stable AFM measurement. Finally, and as previously shown, we confirm the atomic resolution in a scanning tunneling microscopy simulation using this graphene-based tip.

Forces and electronic transport in a contact formed by a graphene tip and a defective MoS2 monolayer: a theoretical study

NASA Astrophysics Data System (ADS)

di Felice, D.; Dappe, Y. J.; González, C.

2018-06-01

A theoretical study of a graphene-like tip used in atomic force microscopy (AFM) is presented. Based on first principles simulations, we proved the low reactivity of this kind of tip, using a MoS2 monolayer as the testing sample. Our simulations show that the tip–MoS2 interaction is mediated through weak van der Waals forces. Even on the defective monolayer, the interaction is reduced by one order of magnitude with respect to the values obtained using a highly reactive metallic tip. On the pristine monolayer, the S atoms were imaged for large distances together with the substitutional defects which should be observed as brighter spots in non-contact AFM measurements. This result is in contradiction with previous simulations performed with Cu or Si tips where the metallic defects were imaged for much larger distances than the S atoms. For shorter distances, the Mo sites will be brighter even though a vacancy is formed. On the other hand, the largest conductance value is obtained over the defect formed by two Mo atoms occupying a S divacancy when the half-occupied p y -states of the graphene-like tip find a better coupling with d-orbitals of the highest substitutional atom. Due to the weak interaction, no conductance plateau is formed in any of the sites. A great advantage of this tip lies in the absence of atomic transfer between the tip and the sample leading to a more stable AFM measurement. Finally, and as previously shown, we confirm the atomic resolution in a scanning tunneling microscopy simulation using this graphene-based tip.

Evaluation of a distributed catchment scale water balance model

NASA Technical Reports Server (NTRS)

Troch, Peter A.; Mancini, Marco; Paniconi, Claudio; Wood, Eric F.

1993-01-01

The validity of some of the simplifying assumptions in a conceptual water balance model is investigated by comparing simulation results from the conceptual model with simulation results from a three-dimensional physically based numerical model and with field observations. We examine, in particular, assumptions and simplifications related to water table dynamics, vertical soil moisture and pressure head distributions, and subsurface flow contributions to stream discharge. The conceptual model relies on a topographic index to predict saturation excess runoff and on Philip's infiltration equation to predict infiltration excess runoff. The numerical model solves the three-dimensional Richards equation describing flow in variably saturated porous media, and handles seepage face boundaries, infiltration excess and saturation excess runoff production, and soil driven and atmosphere driven surface fluxes. The study catchments (a 7.2 sq km catchment and a 0.64 sq km subcatchment) are located in the North Appalachian ridge and valley region of eastern Pennsylvania. Hydrologic data collected during the MACHYDRO 90 field experiment are used to calibrate the models and to evaluate simulation results. It is found that water table dynamics as predicted by the conceptual model are close to the observations in a shallow water well and therefore, that a linear relationship between a topographic index and the local water table depth is found to be a reasonable assumption for catchment scale modeling. However, the hydraulic equilibrium assumption is not valid for the upper 100 cm layer of the unsaturated zone and a conceptual model that incorporates a root zone is suggested. Furthermore, theoretical subsurface flow characteristics from the conceptual model are found to be different from field observations, numerical simulation results, and theoretical baseflow recession characteristics based on Boussinesq's groundwater equation.

Synthesis and spectroscopical study of rhodanine derivative using DFT approaches

NASA Astrophysics Data System (ADS)

Anbarasan, R.; Dhandapani, A.; Manivarman, S.; Subashchandrabose, S.; Saleem, H.

2015-07-01

The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of (E)-5-benzylidene-2-thioxothiazolidine-4-one (E5BTTO) have been investigated experimentally and theoretically based on Density Functional Theory (DFT) approach. The FT-Raman and FT-IR spectra of E5BTTO were recorded in solid phase. Theoretical calculations were performed at the DFT level using the Gaussian 03 program. The experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumber by their Total Energy Distribution (TED). The results of the calculation were applied to simulate infrared and raman spectra of the title compound which showed good agreement with the observed spectra. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. Stability arising from hyperconjugative interactions leading to its NLO activity and charge delocalization were analyzed using Natural Bond Orbital (NBO) analysis.

Analysis of Vibrational Harmonic Response for Printing Double-Sheet Detecting System via ANSYS

NASA Astrophysics Data System (ADS)

Guo, Qiang; Cai, Ji-Fei; Wang, Yan; Zhang, Yang

In order to explore the influence of the harmonic response of system vibration upon the stability of the double-sheet detector system, the mathematical model of vibrational system is established via the mechanical dynamic theory. Vibrational system of double-sheet detector is studied by theoretical modeling, and the dynamic simulation to obtain the amplitude/phase frequency response curve of the system based on ANSYS is completed to make a comparison with the theoretical results. It is shown that the theoretical value is basically consistent with that calculated through ANSYS. Conclusion vibrational characteristics of double-sheet detection system is obtained quickly and accurately, and propound solving measures by some crucial factors, such as the harmonic load, mass and stiffness, which will affect the vibration of the system, contribute to the finite element method is applied to the complex multiple-degree-of-freedom system.

Adaptively resizing populations: Algorithm, analysis, and first results

NASA Technical Reports Server (NTRS)

Smith, Robert E.; Smuda, Ellen

1993-01-01

Deciding on an appropriate population size for a given Genetic Algorithm (GA) application can often be critical to the algorithm's success. Too small, and the GA can fall victim to sampling error, affecting the efficacy of its search. Too large, and the GA wastes computational resources. Although advice exists for sizing GA populations, much of this advice involves theoretical aspects that are not accessible to the novice user. An algorithm for adaptively resizing GA populations is suggested. This algorithm is based on recent theoretical developments that relate population size to schema fitness variance. The suggested algorithm is developed theoretically, and simulated with expected value equations. The algorithm is then tested on a problem where population sizing can mislead the GA. The work presented suggests that the population sizing algorithm may be a viable way to eliminate the population sizing decision from the application of GA's.

Managing simulation-based training: A framework for optimizing learning, cost, and time

NASA Astrophysics Data System (ADS)

Richmond, Noah Joseph

This study provides a management framework for optimizing training programs for learning, cost, and time when using simulation based training (SBT) and reality based training (RBT) as resources. Simulation is shown to be an effective means for implementing activity substitution as a way to reduce risk. The risk profile of 22 US Air Force vehicles are calculated, and the potential risk reduction is calculated under the assumption of perfect substitutability of RBT and SBT. Methods are subsequently developed to relax the assumption of perfect substitutability. The transfer effectiveness ratio (TER) concept is defined and modeled as a function of the quality of the simulator used, and the requirements of the activity trained. The Navy F/A-18 is then analyzed in a case study illustrating how learning can be maximized subject to constraints in cost and time, and also subject to the decision maker's preferences for the proportional and absolute use of simulation. Solution methods for optimizing multiple activities across shared resources are next provided. Finally, a simulation strategy including an operations planning program (OPP), an implementation program (IP), an acquisition program (AP), and a pedagogical research program (PRP) is detailed. The study provides the theoretical tools to understand how to leverage SBT, a case study demonstrating these tools' efficacy, and a set of policy recommendations to enable the US military to better utilize SBT in the future.

A propagation method with adaptive mesh grid based on wave characteristics for wave optics simulation

NASA Astrophysics Data System (ADS)

Tang, Qiuyan; Wang, Jing; Lv, Pin; Sun, Quan

2015-10-01

Propagation simulation method and choosing mesh grid are both very important to get the correct propagation results in wave optics simulation. A new angular spectrum propagation method with alterable mesh grid based on the traditional angular spectrum method and the direct FFT method is introduced. With this method, the sampling space after propagation is not limited to propagation methods no more, but freely alterable. However, choosing mesh grid on target board influences the validity of simulation results directly. So an adaptive mesh choosing method based on wave characteristics is proposed with the introduced propagation method. We can calculate appropriate mesh grids on target board to get satisfying results. And for complex initial wave field or propagation through inhomogeneous media, we can also calculate and set the mesh grid rationally according to above method. Finally, though comparing with theoretical results, it's shown that the simulation result with the proposed method coinciding with theory. And by comparing with the traditional angular spectrum method and the direct FFT method, it's known that the proposed method is able to adapt to a wider range of Fresnel number conditions. That is to say, the method can simulate propagation results efficiently and correctly with propagation distance of almost zero to infinity. So it can provide better support for more wave propagation applications such as atmospheric optics, laser propagation and so on.

Threshold for extinction and survival in stochastic tumor immune system

NASA Astrophysics Data System (ADS)

Li, Dongxi; Cheng, Fangjuan

2017-10-01

This paper mainly investigates the stochastic character of tumor growth and extinction in the presence of immune response of a host organism. Firstly, the mathematical model describing the interaction and competition between the tumor cells and immune system is established based on the Michaelis-Menten enzyme kinetics. Then, the threshold conditions for extinction, weak persistence and stochastic persistence of tumor cells are derived by the rigorous theoretical proofs. Finally, stochastic simulation are taken to substantiate and illustrate the conclusion we have derived. The modeling results will be beneficial to understand to concept of immunoediting, and develop the cancer immunotherapy. Besides, our simple theoretical model can help to obtain new insight into the complexity of tumor growth.

Wireless Networks under a Backoff Attack: A Game Theoretical Perspective.

PubMed

Parras, Juan; Zazo, Santiago

2018-01-30

We study a wireless sensor network using CSMA/CA in the MAC layer under a backoff attack: some of the sensors of the network are malicious and deviate from the defined contention mechanism. We use Bianchi's network model to study the impact of the malicious sensors on the total network throughput, showing that it causes the throughput to be unfairly distributed among sensors. We model this conflict using game theory tools, where each sensor is a player. We obtain analytical solutions and propose an algorithm, based on Regret Matching, to learn the equilibrium of the game with an arbitrary number of players. Our approach is validated via simulations, showing that our theoretical predictions adjust to reality.

Novel optical gyroscope: proof of principle demonstration and future scope

PubMed Central

Srivastava, Shailesh; Rao D. S., Shreesha; Nandakumar, Hari

2016-01-01

We report the first proof-of-principle demonstration of the resonant optical gyroscope with reflector that we have recently proposed. The device is very different from traditional optical gyroscopes since it uses the inherent coupling between the clockwise and counterclockwise propagating waves to sense the rotation. Our demonstration confirms our theoretical analysis and simulations. We also demonstrate a novel method of biasing the gyroscope using orthogonal polarization states. The simplicity of the structure and the readout method, the theoretically predicted high sensitivities (better than 0.001 deg/hr), and the possibility of further performance enhancement using a related laser based active device, all have immense potential for attracting fresh research and technological initiatives. PMID:27694987

Chaotic ultra-wideband radio generator based on an optoelectronic oscillator with a built-in microwave photonic filter.

PubMed

Wang, Li Xian; Zhu, Ning Hua; Zheng, Jian Yu; Liu, Jian Guo; Li, Wei

2012-05-20

We induce a microwave photonic bandpass filter into an optoelectronic oscillator to generate a chaotic ultra-wideband signal in both the optical and electrical domain. The theoretical analysis and numerical simulation indicate that this system is capable of generating band-limited high-dimensional chaos. Experimental results coincide well with the theoretical prediction and show that the power spectrum of the generated chaotic signal basically meets the Federal Communications Commission indoor mask. The generated chaotic carrier is further intensity modulated by a 10 MHz square wave, and the waveform of the output ultra-wideband signal is measured for demonstrating the chaotic on-off keying modulation.

Vast Portfolio Selection with Gross-exposure Constraints*

PubMed Central

Fan, Jianqing; Zhang, Jingjin; Yu, Ke

2012-01-01

We introduce the large portfolio selection using gross-exposure constraints. We show that with gross-exposure constraint the empirically selected optimal portfolios based on estimated covariance matrices have similar performance to the theoretical optimal ones and there is no error accumulation effect from estimation of vast covariance matrices. This gives theoretical justification to the empirical results in Jagannathan and Ma (2003). We also show that the no-short-sale portfolio can be improved by allowing some short positions. The applications to portfolio selection, tracking, and improvements are also addressed. The utility of our new approach is illustrated by simulation and empirical studies on the 100 Fama-French industrial portfolios and the 600 stocks randomly selected from Russell 3000. PMID:23293404

Studying the VCSEL to VCSEL injection locking for enhanced chromatic dispersion compensation

NASA Astrophysics Data System (ADS)

Li, Linfu

2010-11-01

In order to supply a theoretical guide for digital chaotic telecommunication, the technique of Optical injection locking (OIL) of semiconductor lasers on the chaotic communication have been investigated based on the theoretical models used to describe the dynamics of solitary VCSEL subjected to the external optical injection and signal transmission in fiber. The numerical simulation results show that, the frequency chirp and time-resolved chirp are reduced in magnitude, using a VCSEL laser as master and another VCSEL as slave, it leads to a no-penalty transmission over 50 km of uncompensated in SSMF at 10Gb/s, and it could be higher rate and more remote if there were appropriate compensation.

Optical control of light propagation in photonic crystal based on electromagnetically induced transparency

NASA Astrophysics Data System (ADS)

Dan, Wang; Jin-Ze, Wu; Jun-Xiang, Zhang

2016-06-01

A kind of photonic crystal structure with modulation of the refractive index is investigated both experimentally and theoretically for exploiting electromagnetically induced transparency (EIT). The combination of EIT with periodically modulated refractive index medium gives rise to high efficiency reflection as well as forbidden transmission in a three-level atomic system coupled by standing wave. We show an accurate theoretical simulation via transfer-matrix theory, automatically accounting for multilayer reflections, thus fully demonstrate the existence of photonic crystal structure in atomic vapor. Project supported by the National Natural Science Foundation of China (Grant No. 11574188) and the Project for Excellent Research Team of the National Natural Science Foundation of China (Grant No. 61121064).

Acoustic invisibility cloaks of arbitrary shapes for complex background media

NASA Astrophysics Data System (ADS)

Zhu, Jian; Chen, Tianning; Liang, Qingxuan; Wang, Xiaopeng; Xiong, Jie; Jiang, Ping

2016-04-01

We report on the theoretical investigation of the acoustic cloaks working in complex background media in this paper. The constitutive parameters of arbitrary-shape cloaks are derived based on the transformation acoustic theory and coordinate transformation technique. The detailed analysis of boundaries conditions and potential applications of the cloaks are also presented in our work. To overcome the difficulty of achieving the materials with ideal parameters in nature, concentric alternating layered isotropic materials is adopted to approximate the required properties of the cloak. Theoretical design and excellent invisibility are demonstrated by numerical simulations. The inhomogeneous medium and arbitrary-shape acoustic cloaks grow closer to real application and may be a new hot spot in future.

Progress on single barrier varactors for submillimeter wave power generation

NASA Technical Reports Server (NTRS)

Nilsen, Svein M.; Groenqvist, Hans; Hjelmgren, Hans; Rydberg, Anders; Kollberg, Erik L.

1992-01-01

Theoretical work on Single Barrier Varactor (SBV) diodes, indicate that the efficiency for a multiplier has a maximum for a considerably smaller capacitance variation than previously thought. The theoretical calculations are performed, both with a simple theoretical model and a complete computer simulation using the method of harmonic balance. Modeling of the SBV is carried out in two steps. First, the semiconductor transport equations are solved simultaneously using a finite difference scheme in one dimension. Secondly, the calculated I-V, and C-V characteristics are input to a multiplier simulator which calculates the optimum impedances, and output powers at the frequencies of interest. Multiple barrier varactors can also be modeled in this way. Several examples on how to design the semiconductor layers to obtain certain characteristics are given. The calculated conversion efficiencies of the modeled structures, in a multiplier circuit, are also presented. Computer simulations for a case study of a 750 GHz multiplier show that InAs diodes perform favorably compared to GaAs diodes. InAs and InGaAs SBV diodes have been fabricated and their current vs. voltage characteristics are presented. In the InAs diode, was the large bandgap semiconductor AlSb used as barrier. The InGaAs diode was grown lattice matched to an InP substrate with InAlAs as a barrier material. The current density is greatly reduced for these two material combinations, compared to that of GaAs/AlGaAs SBV diodes. GaAs based diodes can be biased to higher voltages than InAs diodes.

Simulations of a beam-driven plasma antenna in the regime of plasma transparency

NASA Astrophysics Data System (ADS)

Timofeev, I. V.; Berendeev, E. A.; Dudnikova, G. I.

2017-09-01

In this paper, the theoretically predicted possibility to increase the efficiency of electromagnetic radiation generated by a thin beam-plasma system in the regime of oblique emission, when a plasma column becomes transparent to radiation near the plasma frequency, is investigated using particle-in-cell simulations. If a finite-size plasma column has a longitudinal density modulation, such a system is able to radiate electromagnetic waves as a dipole antenna. This radiation mechanism is based on the conversion of an electron beam-driven potential plasma wave on the periodic perturbation of plasma density. In this case, the frequency of radiated waves appears to be slightly lower than the plasma frequency. That is why their fields enable the penetration into the plasma only to the skin-depth. This case is realized when the period of density modulation coincides with the wavelength of the most unstable beam-driven mode, and the produced radiation escapes from the plasma in the purely transverse direction. In the recent theoretical paper [I. V. Timofeev et al. Phys. Plasmas 23, 083119 (2016)], however, it has been found that the magnetized plasma can be transparent to this radiation at certain emission angles. It means that the beam-to-radiation power conversion can be highly efficient even in a relatively thick plasma since not only boundary layers but also the whole plasma volume can be involved in the generation of electromagnetic waves. Simulations of steady-state beam injection into a pre-modulated plasma channel confirm the existence of this effect and show limits of validity for the simplified theoretical model.

Effectiveness of simulator-based echocardiography training of noncardiologists in congenital heart diseases.

PubMed

Wagner, Robert; Razek, Vit; Gräfe, Florentine; Berlage, Thomas; Janoušek, Jan; Daehnert, Ingo; Weidenbach, Michael

2013-07-01

Congenital heart diseases (CHD) are responsible for substantial morbidity and mortality in neonates. The preliminary diagnosis often is made by noncardiologists. For this reason, there is a huge demand of training in echocardiography of CHD. This is difficult to achieve due to limited resources of specialized centers. The goal of this study was to investigate the training effect of the echocardiography simulator EchoCom on trainee's ability to diagnose CHD. We enrolled 10 residents for simulator-based training in echocardiography of CHD. All participants were instructed on the simulator's basic handling and had one hour to scan the first 9 datasets information (ventricular septal defect, atrial septal defect, atrioventricular septal defect, Tetralogy of Fallot, transposition of great arteries, congenital corrected transposition of great arteries, common arterial trunk, hypoplastic left heart syndrome, normal anatomy) and establish a diagnosis. No help was given except for support regarding simulator related issues. Afterward, 2 rounds of structured simulator based echocardiography training focused on echocardiographic anatomy, spatial orientation, standard views, and echocardiographic anatomy of different CHD followed. All participants completed a standardized questionnaire containing 10 multiple-choice (MC) questions focusing on basic theoretical knowledge in echocardiographic anatomy and common CHD. Almost all of the residents invited from the affiliated children's hospital had little (20%) or no experience (80%) in echocardiography of CHD. Their Pretest and Posttest scores showed significant improvement for both, MC test and performance test, respectively. Our study showed that simulator-based training in echocardiography in CHD could be very effective and may assist with training outside the scope of CHD. © 2013, Wiley Periodicals, Inc.

A comparative study of thermal characteristics of GaN-based VCSELs with three different typical structures

NASA Astrophysics Data System (ADS)

Mei, Yang; Xu, Rong-Bin; Xu, Huan; Ying, Lei-Ying; Zheng, Zhi-Wei; Zhang, Bao-Ping; Li, Mo; Zhang, Jian

2018-01-01

Thermal characteristics of GaN-based vertical cavity surface emitting lasers (VCSELs) with three typical structures were investigated both theoretically and experimentally. The simulation results based on a steady state quasi three-dimensional cylindrical model show that the thermal resistance (R th) is affected by cavity length, mesa size, as well as the bottom distributed Bragg reflector (DBR) size, and the detail further depends on different structures. Among different devices, GaN VCSEL with a hybrid cavity formed by one nitride bottom DBR and another dielectric top DBR is featured with lower R th, which is meanwhile affected strongly by the materials of the epitaxial bottom DBR. The main issues affecting the thermal dissipation in VCSELs with double dielectric DBRs are the bottom dielectric DBR and the dielectric current-confinement layer. To validate the simulation results, GaN-based VCSEL bonded on a copper plate was fabricated. R th of this device was measured and the results agreed well with the simulation. This work provides a better understanding of the thermal characteristics of GaN-based VCSELs and is useful in optimizing the structure design and improving the device performance.

Multidisciplinary analysis and design of printed wiring boards

NASA Astrophysics Data System (ADS)

Fulton, Robert E.; Hughes, Joseph L.; Scott, Waymond R., Jr.; Umeagukwu, Charles; Yeh, Chao-Pin

1991-04-01

Modern printed wiring board design depends on electronic prototyping using computer-based simulation and design tools. Existing electrical computer-aided design (ECAD) tools emphasize circuit connectivity with only rudimentary analysis capabilities. This paper describes a prototype integrated PWB design environment denoted Thermal Structural Electromagnetic Testability (TSET) being developed at Georgia Tech in collaboration with companies in the electronics industry. TSET provides design guidance based on enhanced electrical and mechanical CAD capabilities including electromagnetic modeling testability analysis thermal management and solid mechanics analysis. TSET development is based on a strong analytical and theoretical science base and incorporates an integrated information framework and a common database design based on a systematic structured methodology.

A Molecular Dynamics-Quantum Mechanics Theoretical Study of DNA-Mediated Charge Transport in Hydrated Ionic Liquids.

PubMed

Meng, Zhenyu; Kubar, Tomas; Mu, Yuguang; Shao, Fangwei

2018-05-08

Charge transport (CT) through biomolecules is of high significance in the research fields of biology, nanotechnology, and molecular devices. Inspired by our previous work that showed the binding of ionic liquid (IL) facilitated charge transport in duplex DNA, in silico simulation is a useful means to understand the microscopic mechanism of the facilitation phenomenon. Here molecular dynamics simulations (MD) of duplex DNA in water and hydrated ionic liquids were employed to explore the helical parameters. Principal component analysis was further applied to capture the subtle conformational changes of helical DNA upon different environmental impacts. Sequentially, CT rates were calculated by a QM/MM simulation of the flickering resonance model based upon MD trajectories. Herein, MD simulation illustrated that the binding of ionic liquids can restrain dynamic conformation and lower the on-site energy of the DNA base. Confined movement among the adjacent base pairs was highly related to the increase of electronic coupling among base pairs, which may lead DNA to a CT facilitated state. Sequentially combining MD and QM/MM analysis, the rational correlations among the binding modes, the conformational changes, and CT rates illustrated the facilitation effects from hydrated IL on DNA CT and supported a conformational-gating mechanism.

Towards identifying nurse educator competencies required for simulation-based learning: A systemised rapid review and synthesis.

PubMed

Topping, Anne; Bøje, Rikke Buus; Rekola, Leena; Hartvigsen, Tina; Prescott, Stephen; Bland, Andrew; Hope, Angela; Haho, Paivi; Hannula, Leena

2015-11-01

This paper presents the results of a systemised rapid review and synthesis of the literature undertaken to identify competencies required by nurse educators to facilitate simulation-based learning (SBL). An international collaboration undertook a protocol-based search, retrieval and critical review. Web of Science, PubMed, CINAHL Plus, PsycInfo, ERIC, the Cochrane Library and Science Direct. The search was limited to articles published in English, 2002-2012. The search terms used: nurse*, learn*, facilitator, simula*, lecturer, competence, skill*, qualificat*, educator, health care, "patient simulation", "nursing education" and "faculty". The search yielded 2156 "hits", following a review of the abstracts, 72 full-text articles were extracted. These were screened against predetermined inclusion/exclusion criteria and nine articles were retained. Following critical appraisal, the articles were analyzed using an inductive approach to extract statements for categorization and synthesis as competency statements. This review confirmed that there was a modest amount of empirical evidence on which to base a competency framework. Those papers that provided descriptions of educator preparation identified simulation-based workshops, or experiential training, as the most common approaches for enhancing skills. SBL was not associated with any one theoretical perspective. Delivery of SBL appeared to demand competencies associated with planning and designing simulations, facilitating learning in "safe" environments, expert nursing knowledge based on credible clinical realism, reference to evidence-based knowledge and demonstration of professional values and identity. This review derived a preliminary competency framework. This needs further development as a model for educators delivering SBL as part of nursing curricula. Copyright © 2015. Published by Elsevier Ltd.

Novel models and algorithms of load balancing for variable-structured collaborative simulation under HLA/RTI

NASA Astrophysics Data System (ADS)

Yue, Yingchao; Fan, Wenhui; Xiao, Tianyuan; Ma, Cheng

2013-07-01

High level architecture(HLA) is the open standard in the collaborative simulation field. Scholars have been paying close attention to theoretical research on and engineering applications of collaborative simulation based on HLA/RTI, which extends HLA in various aspects like functionality and efficiency. However, related study on the load balancing problem of HLA collaborative simulation is insufficient. Without load balancing, collaborative simulation under HLA/RTI may encounter performance reduction or even fatal errors. In this paper, load balancing is further divided into static problems and dynamic problems. A multi-objective model is established and the randomness of model parameters is taken into consideration for static load balancing, which makes the model more credible. The Monte Carlo based optimization algorithm(MCOA) is excogitated to gain static load balance. For dynamic load balancing, a new type of dynamic load balancing problem is put forward with regards to the variable-structured collaborative simulation under HLA/RTI. In order to minimize the influence against the running collaborative simulation, the ordinal optimization based algorithm(OOA) is devised to shorten the optimization time. Furthermore, the two algorithms are adopted in simulation experiments of different scenarios, which demonstrate their effectiveness and efficiency. An engineering experiment about collaborative simulation under HLA/RTI of high speed electricity multiple units(EMU) is also conducted to indentify credibility of the proposed models and supportive utility of MCOA and OOA to practical engineering systems. The proposed research ensures compatibility of traditional HLA, enhances the ability for assigning simulation loads onto computing units both statically and dynamically, improves the performance of collaborative simulation system and makes full use of the hardware resources.

Cosmological N-body Simulation of Galaxy and Large-Scale Structure Formation: The Gravity Frontier

NASA Astrophysics Data System (ADS)

Klypin, Anatoly

2015-04-01

One of the first N-body simulations done almost 50 years ago had only 200 self-gravitating particles. Even this first baby step made substantial impact on understanding how astronomical objects should form. Now powerful supercomputers and new algorithms allow astronomers produce N-body simulations that employ up to a trillion dark matter particles and produce vital theoretical predictions regarding formation, evolution, structure and statistics of objects ranging from dwarf galaxies to clusters and superclusters of galaxies. With only gravity involved in these theoretical models, one would naively expect that by now we should know everything we need about N-body dynamics of cosmological fluctuations. Not the case. It appears that the Universe was not cooperative and gave us divergencies in the initial conditions generated during the Inflation epoch and subsequent expansion of the Universe - the infinite phase-space density and divergent density fluctuations. Ever increasing observational demands on statistics and accuracy of theoretical predictions is another driving force for more realistic and larger N-body simulations. Large current and new planned observational projects such as BOSS, eBOSS, Euclid, LSST will bring information on spatial distribution, motion, and properties of millions of galaxies at different redshifts. Direct simulations of evolution of gas and formation of stars for millions of forming galaxies will not be available for years leaving astronomers with the only option - to develop methods to combine large N-body simulations with models of galaxy formation to produce accurate theoretical predictions. I will discuss the current status of the field and directions of its development.

Waveform model for an eccentric binary black hole based on the effective-one-body-numerical-relativity formalism

NASA Astrophysics Data System (ADS)

Cao, Zhoujian; Han, Wen-Biao

2017-08-01

Binary black hole systems are among the most important sources for gravitational wave detection. They are also good objects for theoretical research for general relativity. A gravitational waveform template is important to data analysis. An effective-one-body-numerical-relativity (EOBNR) model has played an essential role in the LIGO data analysis. For future space-based gravitational wave detection, many binary systems will admit a somewhat orbit eccentricity. At the same time, the eccentric binary is also an interesting topic for theoretical study in general relativity. In this paper, we construct the first eccentric binary waveform model based on an effective-one-body-numerical-relativity framework. Our basic assumption in the model construction is that the involved eccentricity is small. We have compared our eccentric EOBNR model to the circular one used in the LIGO data analysis. We have also tested our eccentric EOBNR model against another recently proposed eccentric binary waveform model; against numerical relativity simulation results; and against perturbation approximation results for extreme mass ratio binary systems. Compared to numerical relativity simulations with an eccentricity as large as about 0.2, the overlap factor for our eccentric EOBNR model is better than 0.98 for all tested cases, including spinless binary and spinning binary, equal mass binary, and unequal mass binary. Hopefully, our eccentric model can be the starting point to develop a faithful template for future space-based gravitational wave detectors.

Performance assessment of HIFU lesion detection by Harmonic Motion Imaging for Focused Ultrasound (HMIFU): A 3D finite-element-based framework with experimental validation

PubMed Central

Hou, Gary Y.; Luo, Jianwen; Marquet, Fabrice; Maleke, Caroline; Vappou, Jonathan; Konofagou, Elisa E.

2014-01-01

Harmonic Motion Imaging for Focused Ultrasound (HMIFU) is a novel high-intensity focused ultrasound (HIFU) therapy monitoring method with feasibilities demonstrated in vitro, ex vivo and in vivo. Its principle is based on Amplitude-modulated (AM) - Harmonic Motion Imaging (HMI), an oscillatory radiation force used for imaging the tissue mechanical response during thermal ablation. In this study, a theoretical framework of HMIFU is presented, comprising a customized nonlinear wave propagation model, a finite-element (FE) analysis module, and an image-formation model. The objective of this study is to develop such a framework in order to 1) assess the fundamental performance of HMIFU in detecting HIFU lesions based on the change in tissue apparent elasticity, i.e., the increasing Young's modulus, and the HIFU lesion size with respect to the HIFU exposure time and 2) validate the simulation findings ex vivo. The same HMI and HMIFU parameters as in the experimental studies were used, i.e., 4.5-MHz HIFU frequency and 25 Hz AM frequency. For a lesion-to-background Young's modulus ratio of 3, 6, and 9, the FE and estimated HMI displacement ratios were equal to 1.83, 3.69, 5.39 and 1.65, 3.19, 4.59, respectively. In experiments, the HMI displacement followed a similar increasing trend of 1.19, 1.28, and 1.78 at 10-s, 20-s, and 30-s HIFU exposure, respectively. In addition, moderate agreement in lesion size growth was also found in both simulations (16.2, 73.1 and 334.7 mm2) and experiments (26.2, 94.2 and 206.2 mm2). Therefore, the feasibility of HMIFU for HIFU lesion detection based on the underlying tissue elasticity changes was verified through the developed theoretical framework, i.e., validation of the fundamental performance of the HMIFU system for lesion detection, localization and quantification, was demonstrated both theoretically and ex vivo. PMID:22036637

Simulation in interprofessional education for patient-centred collaborative care.

PubMed

Baker, Cynthia; Pulling, Cheryl; McGraw, Robert; Dagnone, Jeffrey Damon; Hopkins-Rosseel, Diana; Medves, Jennifer

2008-11-01

This paper is a report of preliminary evaluations of an interprofessional education through simulation project by focusing on learner and teacher reactions to the pilot modules. Approaches to interprofessional education vary widely. Studies indicate, however, that active, experiential learning facilitate it. Patient simulators require learners to incorporate knowing, being and doing in action. A theoretically based competency framework was developed to guide interprofessional education using simulation. The framework includes a typology of shared, complementary and profession-specific competencies. Each competency type is associated with an intraprofessional, multiprofessional, or interprofessional teaching modality and with the professional composition of learner groups. The project is guided by an action research approach in which ongoing evaluation generates knowledge to modify and further develop it. Preliminary evaluations of the first pilot module, cardiac resuscitation rounds, among 101 nursing students, 42 medical students and 70 junior medical residents were conducted in 2005-2007 using a questionnaire with rating scales and open-ended questions. Another 20 medical students, 7 junior residents and 45 nursing students completed a questionnaire based on the Interdisciplinary Education Perception scale. Simulation-based learning provided students with interprofessional activities they saw as relevant for their future as practitioners. They embraced both the interprofessional and simulation components enthusiastically. Attitudinal scores and responses were consistently positive among both medical and nursing students. Interprofessional education through simulation offers a promising approach to preparing future healthcare professionals for the collaborative models of healthcare delivery being developed internationally.

Spectrum analysis of radar life signal in the three kinds of theoretical models

NASA Astrophysics Data System (ADS)

Yang, X. F.; Ma, J. F.; Wang, D.

2017-02-01

In the single frequency continuous wave radar life detection system, based on the Doppler effect, the theory model of radar life signal is expressed by the real function, and there is a phenomenon that can't be confirmed by the experiment. When the phase generated by the distance between the measured object and the radar measuring head is л of integer times, the main frequency spectrum of life signal (respiration and heartbeat) is not existed in radar life signal. If this phase is л/2 of odd times, the main frequency spectrum of breath and heartbeat frequency is the strongest. In this paper, we use the Doppler effect as the basic theory, using three different mathematical expressions——real function, complex exponential function and Bessel's function expansion form. They are used to establish the theoretical model of radar life signal. Simulation analysis revealed that the Bessel expansion form theoretical model solve the problem of real function form. Compared with the theoretical model of the complex exponential function, the derived spectral line is greatly reduced in the theoretical model of Bessel expansion form, which is more consistent with the actual situation.

Self-assembly in Dipolar Fluids

NASA Astrophysics Data System (ADS)

Ronti, Michela; Kantorovich, Sofia

We are studying low temperature structural transitions in dipolar hard spheres (DHS), combining grand-canonical Monte Carlo simulations and direct analytical theoretical calculations. DHS is characterized by long-range anisotropic interactions: it consists of a point dipole at the center of a hard sphere. We are interested in low temperature and low density phase behaviour of DHS systems. From a theoretical point of view the process of self-assembly is not responsible for a phase transition; this belief was completely reverted by theoretical studies showing that the process of self-assembly is alone capable to induce phase transition. On the other hand in the last years it was proved that no sign of critical behaviour is observed, implementing efficient and tailored Monte Carlo algorithms. Moreover a theoretical approach based on Density Functional Theory was developed: a series of structural transitions were discovered providing evidence of a hierarchy in the structures on cooling. We are performing free-energy calculations in order to draw the phase diagram of DHS model. Comparing the numerical results with the theoretical ones shed light on the scenario of temperature induced structural transitions in magnetic nanocolloids. Etn-COLLDENSE (H2020-MCSA-ITN-2014, Grant No. 642774).

Extended use of two crossed Babinet compensators for wavefront sensing in adaptive optics

NASA Astrophysics Data System (ADS)

Paul, Lancelot; Kumar Saxena, Ajay

2010-12-01

An extended use of two crossed Babinet compensators as a wavefront sensor for adaptive optics applications is proposed. This method is based on the lateral shearing interferometry technique in two directions. A single record of the fringes in a pupil plane provides the information about the wavefront. The theoretical simulations based on this approach for various atmospheric conditions and other errors of optical surfaces are provided for better understanding of this method. Derivation of the results from a laboratory experiment using simulated atmospheric conditions demonstrates the steps involved in data analysis and wavefront evaluation. It is shown that this method has a higher degree of freedom in terms of subapertures and on the choice of detectors, and can be suitably adopted for real-time wavefront sensing for adaptive optics.

Theoretical Studies of the Kinetics of First-Order Phase Transitions.

NASA Astrophysics Data System (ADS)

Zheng, Qiang

This thesis involves theoretical studies of the kinetics of orderings in three classes of systems. The first class involves problems of phase separation in which the order parameter is conserved, such as occurs in the binary alloy Al-Zn. A theory is developed for the late stages of phase separation in the droplet regime for two -dimensional systems, namely, Ostwald ripening in two dimensions. The theory considers droplet correlations, which was neglected before, by a proper treatment of the screening effect of the correlations. This correlation effect is found that it does not alert the scaling features of phase separation, but significantly changes the shape of droplet-size distribution function. Further experiments and computer simulations are needed before this long-time subject may be closed. A second class of problem involves a study of the finite-size effects on domain growth described by the Allen-Cahn dynamics. Based on a theoretical approach of Ohta, Jasnow, and Kawasaki the explicit scaling functions for the scattering intensity for hypercubes and films are obtained. These results are for the cases in which the order-parameter is not conserved, such as in an order-disorder transition in alloys. These studies will be relevant to the experimental and computer simulation research projects currently being carried out in the United States and Europe. The last class of problems involves orderings in strong correlated systems, namely, the growth of Breath Figures. A special feature of this class of problems is that the coalescence effect. A theoretical model is proposed which can handle the two growth mechanisms, the individual droplet growth and coalescence simultaneously. Under certain approximations, the droplet-size distribution function is obtained analytically, and is in qualitative agreement with computer simulations. Our model also suggests that there may be an interesting relationship between the growth of Breath Figures and a geometric structure (ultrametricity) of general complex systems.

Theory and simulation of electrolyte mixtures

NASA Astrophysics Data System (ADS)

Lee, B. Hribar; Vlachy, V.; Bhuiyan, L. B.; Outhwaite, C. W.; Molero, M.

Monte Carlo simulation and theoretical results on some aspects of thermodynamics of mixtures of electrolytes with a common species are presented. Both charge symmetric mixtures, where ions differ only in size, and charge asymmetric but size symmetric mixtures at ionic strength ranging generally from I = 10-4 to 1.0 M, and in a few cases up to I = M, are examined. The theoretical methods explored are: (i) the symmetric Poisson-Boltzmann theory, (ii) the modified Poisson-Boltzmann theory and (iii) the hypernetted-chain integral equation. The first two electrolyte mixing coefficients w0 and w1 of the various mixtures are calculated from an accurate determination of their osmotic pressure data. The theories are seen to be consistent among themselves, and with certain limiting laws in the literature, in predicting the trends of the mixing coefficients with respect to ionic strength. Some selected relevant experimental data have been analysed and compared with the theoretical and simulation trends. In addition the mean activity coefficients for a model mimicking the mixture of KCl and KF electrolytes are calculated and hence the Harned coefficients obtained for this system. These calculations are compared with the experimental data and Monte Carlo results available in the literature. The theoretically predicted Harned coefficients are in good agreement with the simulation results for the model KCl-KF mixture.

MoleculaRnetworks: an integrated graph theoretic and data mining tool to explore solvent organization in molecular simulation.

PubMed

Mooney, Barbara Logan; Corrales, L René; Clark, Aurora E

2012-03-30

This work discusses scripts for processing molecular simulations data written using the software package R: A Language and Environment for Statistical Computing. These scripts, named moleculaRnetworks, are intended for the geometric and solvent network analysis of aqueous solutes and can be extended to other H-bonded solvents. New algorithms, several of which are based on graph theory, that interrogate the solvent environment about a solute are presented and described. This includes a novel method for identifying the geometric shape adopted by the solvent in the immediate vicinity of the solute and an exploratory approach for describing H-bonding, both based on the PageRank algorithm of Google search fame. The moleculaRnetworks codes include a preprocessor, which distills simulation trajectories into physicochemical data arrays, and an interactive analysis script that enables statistical, trend, and correlation analysis, and other data mining. The goal of these scripts is to increase access to the wealth of structural and dynamical information that can be obtained from molecular simulations. Copyright © 2012 Wiley Periodicals, Inc.

Full-band quantum simulation of electron devices with the pseudopotential method: Theory, implementation, and applications

NASA Astrophysics Data System (ADS)

Pala, M. G.; Esseni, D.

2018-03-01

This paper presents the theory, implementation, and application of a quantum transport modeling approach based on the nonequilibrium Green's function formalism and a full-band empirical pseudopotential Hamiltonian. We here propose to employ a hybrid real-space/plane-wave basis that results in a significant reduction of the computational complexity compared to a full plane-wave basis. To this purpose, we provide a theoretical formulation in the hybrid basis of the quantum confinement, the self-energies of the leads, and the coupling between the device and the leads. After discussing the theory and the implementation of the new simulation methodology, we report results for complete, self-consistent simulations of different electron devices, including a silicon Esaki diode, a thin-body silicon field effect transistor (FET), and a germanium tunnel FET. The simulated transistors have technologically relevant geometrical features with a semiconductor film thickness of about 4 nm and a channel length ranging from 10 to 17 nm. We believe that the newly proposed formalism may find applications also in transport models based on ab initio Hamiltonians, as those employed in density functional theory methods.

Serial robot for the trajectory optimization and error compensation of TMT mask exchange system

NASA Astrophysics Data System (ADS)

Wang, Jianping; Zhang, Feifan; Zhou, Zengxiang; Zhai, Chao

2015-10-01

Mask exchange system is the main part of Multi-Object Broadband Imaging Echellette (MOBIE) on the Thirty Meter Telescope (TMT). According to the conception of the TMT mask exchange system, the pre-design was introduced in the paper which was based on IRB 140 robot. The stiffness model of IRB 140 in SolidWorks was analyzed under different gravity vectors for further error compensation. In order to find the right location and path planning, the robot and the mask cassette model was imported into MOBIE model to perform different schemes simulation. And obtained the initial installation position and routing. Based on these initial parameters, IRB 140 robot was operated to simulate the path and estimate the mask exchange time. Meanwhile, MATLAB and ADAMS software were used to perform simulation analysis and optimize the route to acquire the kinematics parameters and compare with the experiment results. After simulation and experimental research mentioned in the paper, the theoretical reference was acquired which could high efficient improve the structure of the mask exchange system parameters optimization of the path and precision of the robot position.

Evaluation of unrestrained replica-exchange simulations using dynamic walkers in temperature space for protein structure refinement.

PubMed

Olson, Mark A; Lee, Michael S

2014-01-01

A central problem of computational structural biology is the refinement of modeled protein structures taken from either comparative modeling or knowledge-based methods. Simulations are commonly used to achieve higher resolution of the structures at the all-atom level, yet methodologies that consistently yield accurate results remain elusive. In this work, we provide an assessment of an adaptive temperature-based replica exchange simulation method where the temperature clients dynamically walk in temperature space to enrich their population and exchanges near steep energetic barriers. This approach is compared to earlier work of applying the conventional method of static temperature clients to refine a dataset of conformational decoys. Our results show that, while an adaptive method has many theoretical advantages over a static distribution of client temperatures, only limited improvement was gained from this strategy in excursions of the downhill refinement regime leading to an increase in the fraction of native contacts. To illustrate the sampling differences between the two simulation methods, energy landscapes are presented along with their temperature client profiles.

Linear transforms for Fourier data on the sphere: application to high angular resolution diffusion MRI of the brain.

PubMed

Haldar, Justin P; Leahy, Richard M

2013-05-01

This paper presents a novel family of linear transforms that can be applied to data collected from the surface of a 2-sphere in three-dimensional Fourier space. This family of transforms generalizes the previously-proposed Funk-Radon Transform (FRT), which was originally developed for estimating the orientations of white matter fibers in the central nervous system from diffusion magnetic resonance imaging data. The new family of transforms is characterized theoretically, and efficient numerical implementations of the transforms are presented for the case when the measured data is represented in a basis of spherical harmonics. After these general discussions, attention is focused on a particular new transform from this family that we name the Funk-Radon and Cosine Transform (FRACT). Based on theoretical arguments, it is expected that FRACT-based analysis should yield significantly better orientation information (e.g., improved accuracy and higher angular resolution) than FRT-based analysis, while maintaining the strong characterizability and computational efficiency of the FRT. Simulations are used to confirm these theoretical characteristics, and the practical significance of the proposed approach is illustrated with real diffusion weighted MRI brain data. These experiments demonstrate that, in addition to having strong theoretical characteristics, the proposed approach can outperform existing state-of-the-art orientation estimation methods with respect to measures such as angular resolution and robustness to noise and modeling errors. Copyright © 2013 Elsevier Inc. All rights reserved.

Theoretical analysis of microring resonator-based biosensor with high resolution and free of temperature influence

NASA Astrophysics Data System (ADS)

Jian, Aoqun; Zou, Lu; Tang, Haiquan; Duan, Qianqian; Ji, Jianlong; Zhang, Qianwu; Zhang, Xuming; Sang, Shengbo

2017-06-01

The issue of thermal effects is inevitable for the ultrahigh refractive index (RI) measurement. A biosensor with parallel-coupled dual-microring resonator configuration is proposed to achieve high resolution and free thermal effects measurement. Based on the coupled-resonator-induced transparency effect, the design and principle of the biosensor are introduced in detail, and the performance of the sensor is deduced by simulations. Compared to the biosensor based on a single-ring configuration, the designed biosensor has a 10-fold increased Q value according to the simulation results, thus the sensor is expected to achieve a particularly high resolution. In addition, the output signal of the mathematical model of the proposed sensor can eliminate the thermal influence by adopting an algorithm. This work is expected to have great application potentials in the areas of high-resolution RI measurement, such as biomedical discoveries, virus screening, and drinking water safety.

Variational prediction of the mechanical behavior of shape memory alloys based on thermal experiments

NASA Astrophysics Data System (ADS)

Junker, Philipp; Jaeger, Stefanie; Kastner, Oliver; Eggeler, Gunther; Hackl, Klaus

2015-07-01

In this work, we present simulations of shape memory alloys which serve as first examples demonstrating the predicting character of energy-based material models. We begin with a theoretical approach for the derivation of the caloric parts of the Helmholtz free energy. Afterwards, experimental results for DSC measurements are presented. Then, we recall a micromechanical model based on the principle of the minimum of the dissipation potential for the simulation of polycrystalline shape memory alloys. The previously determined caloric parts of the Helmholtz free energy close the set of model parameters without the need of parameter fitting. All quantities are derived directly from experiments. Finally, we compare finite element results for tension tests to experimental data and show that the model identified by thermal measurements can predict mechanically induced phase transformations and thus rationalize global material behavior without any further assumptions.

The effect of individually-induced processes on image-based overlay and diffraction-based overlay

NASA Astrophysics Data System (ADS)

Oh, SeungHwa; Lee, Jeongjin; Lee, Seungyoon; Hwang, Chan; Choi, Gilheyun; Kang, Ho-Kyu; Jung, EunSeung

2014-04-01

In this paper, set of wafers with separated processes was prepared and overlay measurement result was compared in two methods; IBO and DBO. Based on the experimental result, theoretical approach of relationship between overlay mark deformation and overlay variation is presented. Moreover, overlay reading simulation was used in verification and prediction of overlay variation due to deformation of overlay mark caused by induced processes. Through this study, understanding of individual process effects on overlay measurement error is given. Additionally, guideline of selecting proper overlay measurement scheme for specific layer is presented.

Design of new triphenylamine-sensitized solar cells: a theoretical approach.

PubMed

Preat, Julien; Jacquemin, Denis; Perpète, Eric A

2010-07-15

This work reports a theoretical study of the photovoltaic properties of a series of original conjugated metal-free organic dyes containing the triphenylamine (TPA) moiety. These compounds have recently been develop for dye sensitized solar cells (DSSCs). Our (TD)DFT-based procedure made it possible to get insights into the geometrical and electronic structures of the dyes and to unravel the structural modifications optimizing the properties of TPA-based DSSCs. In particular, we aimed at improving the electron injection process as well as the light harvesting efficiency of the dyes. On the other hand, molecular dynamic (MD) investigations of the kinetics of the regeneration step have been performed for both "classical" (CHCl(3)/I(3)(-)/I(-)/Li(+)) and iodide imidazolium-based solvent-free electrolytes (DMII(+)/I(-)). The MD simulations helped to understand the regeneration mechanism for the solvent-free electrolyte: it combines the DMII(+)/DMII(0) couple to the I(3)(-)/I(-) redox system which acts as a "mediator".

A constrained registration problem based on Ciarlet-Geymonat stored energy

NASA Astrophysics Data System (ADS)

Derfoul, Ratiba; Le Guyader, Carole

2014-03-01

In this paper, we address the issue of designing a theoretically well-motivated registration model capable of handling large deformations and including geometrical constraints, namely landmark points to be matched, in a variational framework. The theory of linear elasticity being unsuitable in this case, since assuming small strains and the validity of Hooke's law, the introduced functional is based on nonlinear elasticity principles. More precisely, the shapes to be matched are viewed as Ciarlet-Geymonat materials. We demonstrate the existence of minimizers of the related functional minimization problem and prove a convergence result when the number of geometric constraints increases. We then describe and analyze a numerical method of resolution based on the introduction of an associated decoupled problem under inequality constraint in which an auxiliary variable simulates the Jacobian matrix of the deformation field. A theoretical result of 􀀀-convergence is established. We then provide preliminary 2D results of the proposed matching model for the registration of mouse brain gene expression data to a neuroanatomical mouse atlas.

Systematic design of broadband path-coiling acoustic metamaterials

NASA Astrophysics Data System (ADS)

Jia, Zhetao; Li, Junfei; Shen, Chen; Xie, Yangbo; Cummer, Steven A.

2018-01-01

A design approach for acoustic metamaterial unit cells based on a coiled path with impedance matching layers (IMLs) is proposed in this paper. A theoretical approach is developed to calculate the transmission of the labyrinthine unit cells with different effective refractive indices. The IML is introduced to broaden the transmission bandwidth and produce a lower envelope boundary of transmission for unit cells of different effective refractive indices. According to the theory, cells of all effective refractive indices can be built to achieve unitary transmission at center working frequencies. The working frequency can be tuned by adjusting the length of the IML. Numerical simulations based on finite element analysis are used to validate the theoretical predictions. The high transmission and low dispersive index nature of our designs are further verified by experiments within a broad frequency band of over 1.4 kHz centered at 2.86 kHz. Our design approach can be useful in various wavefront engineering applications.

Target Coverage in Wireless Sensor Networks with Probabilistic Sensors

PubMed Central

Shan, Anxing; Xu, Xianghua; Cheng, Zongmao

2016-01-01

Sensing coverage is a fundamental problem in wireless sensor networks (WSNs), which has attracted considerable attention. Conventional research on this topic focuses on the 0/1 coverage model, which is only a coarse approximation to the practical sensing model. In this paper, we study the target coverage problem, where the objective is to find the least number of sensor nodes in randomly-deployed WSNs based on the probabilistic sensing model. We analyze the joint detection probability of target with multiple sensors. Based on the theoretical analysis of the detection probability, we formulate the minimum ϵ-detection coverage problem. We prove that the minimum ϵ-detection coverage problem is NP-hard and present an approximation algorithm called the Probabilistic Sensor Coverage Algorithm (PSCA) with provable approximation ratios. To evaluate our design, we analyze the performance of PSCA theoretically and also perform extensive simulations to demonstrate the effectiveness of our proposed algorithm. PMID:27618902

Leak Detection and Location of Water Pipes Using Vibration Sensors and Modified ML Prefilter.

PubMed

Choi, Jihoon; Shin, Joonho; Song, Choonggeun; Han, Suyong; Park, Doo Il

2017-09-13

This paper proposes a new leak detection and location method based on vibration sensors and generalised cross-correlation techniques. Considering the estimation errors of the power spectral densities (PSDs) and the cross-spectral density (CSD), the proposed method employs a modified maximum-likelihood (ML) prefilter with a regularisation factor. We derive a theoretical variance of the time difference estimation error through summation in the discrete-frequency domain, and find the optimal regularisation factor that minimises the theoretical variance in practical water pipe channels. The proposed method is compared with conventional correlation-based techniques via numerical simulations using a water pipe channel model, and it is shown through field measurement that the proposed modified ML prefilter outperforms conventional prefilters for the generalised cross-correlation. In addition, we provide a formula to calculate the leak location using the time difference estimate when different types of pipes are connected.

Accuracy optimization with wavelength tunability in overlay imaging technology

NASA Astrophysics Data System (ADS)

Lee, Honggoo; Kang, Yoonshik; Han, Sangjoon; Shim, Kyuchan; Hong, Minhyung; Kim, Seungyoung; Lee, Jieun; Lee, Dongyoung; Oh, Eungryong; Choi, Ahlin; Kim, Youngsik; Marciano, Tal; Klein, Dana; Hajaj, Eitan M.; Aharon, Sharon; Ben-Dov, Guy; Lilach, Saltoun; Serero, Dan; Golotsvan, Anna

2018-03-01

As semiconductor manufacturing technology progresses and the dimensions of integrated circuit elements shrink, overlay budget is accordingly being reduced. Overlay budget closely approaches the scale of measurement inaccuracies due to both optical imperfections of the measurement system and the interaction of light with geometrical asymmetries of the measured targets. Measurement inaccuracies can no longer be ignored due to their significant effect on the resulting device yield. In this paper we investigate a new approach for imaging based overlay (IBO) measurements by optimizing accuracy rather than contrast precision, including its effect over the total target performance, using wavelength tunable overlay imaging metrology. We present new accuracy metrics based on theoretical development and present their quality in identifying the measurement accuracy when compared to CD-SEM overlay measurements. The paper presents the theoretical considerations and simulation work, as well as measurement data, for which tunability combined with the new accuracy metrics is shown to improve accuracy performance.

Room temperature stable single molecule rectifiers with graphite electrodes

NASA Astrophysics Data System (ADS)

Rungger, Ivan; Kaliginedi, V.; Droghetti, A.; Ozawa, H.; Kuzume, A.; Haga, M.; Broekmann, P.; Rudnev, A. V.

In this combined theoretical and experimental study we present new molecular electronics device characteristics of unprecedented stability at room temperature by using electrodes based on highly oriented pyrolytic graphite with covalently attached molecules. To this aim, we explore the effect of the anchoring group chemistry on the charge transport properties of graphite/molecule contacts by means of the scanning tunneling microscopy break-junction technique and ab initio simulations. The theoretical approach to evaluate the conductance is based on density functional theory calculations combined with the non-equilibrium Greens function technique, as implemented in the Smeagol electron transport code. We also demonstrate a strong bias dependence and rectification of the single molecule conductance induced by the anchoring chemistry in combination with the very low density of states of graphite around the Fermi energy. We show that the direction of tunneling current rectification can be tuned by anchoring group chemistry.

Similarity Theory of Withdrawn Water Temperature Experiment

PubMed Central

2015-01-01

Selective withdrawal from a thermal stratified reservoir has been widely utilized in managing reservoir water withdrawal. Besides theoretical analysis and numerical simulation, model test was also necessary in studying the temperature of withdrawn water. However, information on the similarity theory of the withdrawn water temperature model remains lacking. Considering flow features of selective withdrawal, the similarity theory of the withdrawn water temperature model was analyzed theoretically based on the modification of governing equations, the Boussinesq approximation, and some simplifications. The similarity conditions between the model and the prototype were suggested. The conversion of withdrawn water temperature between the model and the prototype was proposed. Meanwhile, the fundamental theory of temperature distribution conversion was firstly proposed, which could significantly improve the experiment efficiency when the basic temperature of the model was different from the prototype. Based on the similarity theory, an experiment was performed on the withdrawn water temperature which was verified by numerical method. PMID:26065020

E-Textile Embroidered Metamaterial Transmission Line for Signal Propagation Control.

PubMed

Moradi, Bahareh; Fernández-García, Raul; Gil, Ignacio

2018-06-05

In this paper, the utilization of common fabrics for the manufacturing of e-textile metamaterial transmission lines is investigated. In order to filter and control the signal propagation in the ultra-high frequency (UHF) range along the e-textile, a conventional metamaterial transmission line was compared with embroidered metamaterial particles. The proposed design was based on a transmission line loaded with one or several split-ring resonators (SRR) on a felt substrate. To explore the relations between physical parameters and filter performance characteristics, theoretical models based on transmission matrices' description of the filter constituent components were proposed. Excellent agreement between theoretical prediction, electromagnetic simulations, and measurement were found. Experimental results showed stop-band levels higher than -30 dB for compact embroidered metamaterial e-textiles. The validated results confirmed embroidery as a useful technique to obtain customized electromagnetic properties, such as filtering, on wearable applications.

Leak Detection and Location of Water Pipes Using Vibration Sensors and Modified ML Prefilter

PubMed Central

Shin, Joonho; Song, Choonggeun; Han, Suyong; Park, Doo Il

2017-01-01

This paper proposes a new leak detection and location method based on vibration sensors and generalised cross-correlation techniques. Considering the estimation errors of the power spectral densities (PSDs) and the cross-spectral density (CSD), the proposed method employs a modified maximum-likelihood (ML) prefilter with a regularisation factor. We derive a theoretical variance of the time difference estimation error through summation in the discrete-frequency domain, and find the optimal regularisation factor that minimises the theoretical variance in practical water pipe channels. The proposed method is compared with conventional correlation-based techniques via numerical simulations using a water pipe channel model, and it is shown through field measurement that the proposed modified ML prefilter outperforms conventional prefilters for the generalised cross-correlation. In addition, we provide a formula to calculate the leak location using the time difference estimate when different types of pipes are connected. PMID:28902154

Multisite occupation of divalent dopants in barium and strontium titanates

NASA Astrophysics Data System (ADS)

Zulueta, Yohandys A.; Nguyen, Minh Tho

2018-10-01

Based on recent experimental and theoretical proofs of calcium multisite occupation in barium titanate, we investigated a mixed incorporation mechanism for divalent dopants in barium and strontium titanates (BaTiO3 and SrTiO3). Our present theoretical results demonstrated the multisite occupation of divalent dopants in both perovskite structures. We determined the dependences of the solution, binding energies, and final solution energies with respect to the ionic radii of the dopants. Calculated results obtained based on classical simulations showed that the divalent dopants can occupy both A- and Ti- cation sites in ATiO3 perovskite structures. Such a multisite occupation has direct implications for other experimental findings regarding BaTiO3, such as non-stabilization of the tetragonal phase, shifts in the Curie temperature, intensification of the diffuse phase transition, and shifts in the absorption of ultraviolet light to the visible range in photocatalytic applications related to solar cells for producing energy.

Enhanced correlation of received power-signal fluctuations in bidirectional optical links

NASA Astrophysics Data System (ADS)

Minet, Jean; Vorontsov, Mikhail A.; Polnau, Ernst; Dolfi, Daniel

2013-02-01

A study of the correlation between the power signals received at both ends of bidirectional free-space optical links is presented. By use of the quasi-optical approximation, we show that an ideal (theoretically 100%) power-signal correlation can be achieved in optical links with specially designed monostatic transceivers based on single-mode fiber collimators. The theoretical prediction of enhanced correlation is supported both by experiments conducted over a 7 km atmospheric path and wave optics numerical analysis of the corresponding bidirectional optical link. In the numerical simulations, we also compare correlation properties of received power signals for different atmospheric conditions and for optical links with monostatic and bistatic geometries based on single-mode fiber collimator and on power-in-the-bucket transceiver types. Applications of the observed phenomena for signal fading mitigation and turbulence-enhanced communication link security in free-space laser communication links are discussed.

Light interaction in sapphire/MgF2/Al triple-layer omnidirectional reflectors in AlGaN-based near ultraviolet light-emitting diodes

PubMed Central

Lee, Keon Hwa; Moon, Yong-Tae; Song, June-O; Kwak, Joon Seop

2015-01-01

This study examined systematically the mechanism of light interaction in the sapphire/MgF2/Al triple-layer omnidirectional reflectors (ODR) and its effects on the light output power in near ultraviolet light emitting diodes (NUV-LEDs) with the ODR. The light output power of NUV-LEDs with the triple-layer ODR structure increased with decreasing surface roughness of the sapphire backside in the ODR. Theoretical modeling of the roughened surface suggests that the dependence of the reflectance of the triple-layer ODR structure on the surface roughness can be attributed mainly to light absorption by the Al nano-structures and the trapping of scattered light in the MgF2 layer. Furthermore, the ray tracing simulation based upon the theoretical modeling showed good agreement with the measured reflectance of the ODR structure in diffuse mode. PMID:26010378

Light interaction in sapphire/MgF2/Al triple-layer omnidirectional reflectors in AlGaN-based near ultraviolet light-emitting diodes.

PubMed

Lee, Keon Hwa; Moon, Yong-Tae; Song, June-O; Kwak, Joon Seop

2015-05-26

This study examined systematically the mechanism of light interaction in the sapphire/MgF2/Al triple-layer omnidirectional reflectors (ODR) and its effects on the light output power in near ultraviolet light emitting diodes (NUV-LEDs) with the ODR. The light output power of NUV-LEDs with the triple-layer ODR structure increased with decreasing surface roughness of the sapphire backside in the ODR. Theoretical modeling of the roughened surface suggests that the dependence of the reflectance of the triple-layer ODR structure on the surface roughness can be attributed mainly to light absorption by the Al nano-structures and the trapping of scattered light in the MgF2 layer. Furthermore, the ray tracing simulation based upon the theoretical modeling showed good agreement with the measured reflectance of the ODR structure in diffuse mode.

On inconsistency in frictional granular systems

NASA Astrophysics Data System (ADS)

Alart, Pierre; Renouf, Mathieu

2018-04-01

Numerical simulation of granular systems is often based on a discrete element method. The nonsmooth contact dynamics approach can be used to solve a broad range of granular problems, especially involving rigid bodies. However, difficulties could be encountered and hamper successful completion of some simulations. The slow convergence of the nonsmooth solver may sometimes be attributed to an ill-conditioned system, but the convergence may also fail. The prime aim of the present study was to identify situations that hamper the consistency of the mathematical problem to solve. Some simple granular systems were investigated in detail while reviewing and applying the related theoretical results. A practical alternative is briefly analyzed and tested.

Ion Structure Near a Core-Shell Dielectric Nanoparticle

NASA Astrophysics Data System (ADS)

Ma, Manman; Gan, Zecheng; Xu, Zhenli

2017-02-01

A generalized image charge formulation is proposed for the Green's function of a core-shell dielectric nanoparticle for which theoretical and simulation investigations are rarely reported due to the difficulty of resolving the dielectric heterogeneity. Based on the formulation, an efficient and accurate algorithm is developed for calculating electrostatic polarization charges of mobile ions, allowing us to study related physical systems using the Monte Carlo algorithm. The computer simulations show that a fine-tuning of the shell thickness or the ion-interface correlation strength can greatly alter electric double-layer structures and capacitances, owing to the complicated interplay between dielectric boundary effects and ion-interface correlations.

Electron transmission through a steel capillary

NASA Astrophysics Data System (ADS)

Maljković, J. B.; Borka, D.; Ranković, M. Lj.; Marinković, B. P.; Milosavljević, A. R.; Lemell, C.; Tőkési, K.

2018-05-01

The transmission of low-energy electrons through a macroscopic steel capillary has been investigated both experimentally and theoretically. The length of the steel capillary was L = 19.5 mm and the inner diameter was d = 0.9 mm. The kinetic energy distribution of electrons transmitted through the steel capillary was recorded for a tilt angle of ψ = 2.6 ° of the incident electron beam with respect to the capillary axis. Accompanying simulations based on classical transport theory reproduce the experimental data to a high degree of agreement. Transmission for other tilt angles has also been simulated to investigate the influence of the tilt angle on the guiding efficiency.

Wave propagation modeling in composites reinforced by randomly oriented fibers

NASA Astrophysics Data System (ADS)

Kudela, Pawel; Radzienski, Maciej; Ostachowicz, Wieslaw

2018-02-01

A new method for prediction of elastic constants in randomly oriented fiber composites is proposed. It is based on mechanics of composites, the rule of mixtures and total mass balance tailored to the spectral element mesh composed of 3D brick elements. Selected elastic properties predicted by the proposed method are compared with values obtained by another theoretical method. The proposed method is applied for simulation of Lamb waves in glass-epoxy composite plate reinforced by randomly oriented fibers. Full wavefield measurements conducted by the scanning laser Doppler vibrometer are in good agreement with simulations performed by using the time domain spectral element method.

A systems analysis of the erythropoietic responses to weightlessness. Volume 1: Mathematical model simulations of the erythropoietic responses to weightlessness

NASA Technical Reports Server (NTRS)

Leonard, J. I.

1985-01-01

Theoretical responses to weightlessness are summarized. The studies include development and validation of a model of erythropoiesis regulation, analysis of the behavior of erythropoiesis under a variety of conditions, simulations of bed rest and space flight, and an evaluation of ground-based animal studies which were conducted as analogs of zero-g. A review of all relevant space flight findings and a set of testable hypotheses which attempt to explain how red cell mass decreases in space flight are presented. An additional document describes details of the mathematical model used in these studies.

Limits of quantitation - Yet another suggestion

NASA Astrophysics Data System (ADS)

Carlson, Jill; Wysoczanski, Artur; Voigtman, Edward

2014-06-01

The work presented herein suggests that the limit of quantitation concept may be rendered substantially less ambiguous and ultimately more useful as a figure of merit by basing it upon the significant figure and relative measurement error ideas due to Coleman, Auses and Gram, coupled with the correct instantiation of Currie's detection limit methodology. Simple theoretical results are presented for a linear, univariate chemical measurement system with homoscedastic Gaussian noise, and these are tested against both Monte Carlo computer simulations and laser-excited molecular fluorescence experimental results. Good agreement among experiment, theory and simulation is obtained and an easy extension to linearly heteroscedastic Gaussian noise is also outlined.

Atomic-Scale Visualization of Quasiparticle Interference on a Type-II Weyl Semimetal Surface.

PubMed

Zheng, Hao; Bian, Guang; Chang, Guoqing; Lu, Hong; Xu, Su-Yang; Wang, Guangqiang; Chang, Tay-Rong; Zhang, Songtian; Belopolski, Ilya; Alidoust, Nasser; Sanchez, Daniel S; Song, Fengqi; Jeng, Horng-Tay; Yao, Nan; Bansil, Arun; Jia, Shuang; Lin, Hsin; Hasan, M Zahid

2016-12-23

We combine quasiparticle interference simulation (theory) and atomic resolution scanning tunneling spectromicroscopy (experiment) to visualize the interference patterns on a type-II Weyl semimetal Mo_{x}W_{1-x}Te_{2} for the first time. Our simulation based on first-principles band topology theoretically reveals the surface electron scattering behavior. We identify the topological Fermi arc states and reveal the scattering properties of the surface states in Mo_{0.66}W_{0.34}Te_{2}. In addition, our result reveals an experimental signature of the topology via the interconnectivity of bulk and surface states, which is essential for understanding the unusual nature of this material.

Numerical simulation studies of nano-scale surface plasmon components: waveguides, splitters, and filters

NASA Astrophysics Data System (ADS)

Lin, Xian-Shi; Huang, Xu-Guang

2008-12-01

In this paper, we theoretically and numerically demonstrate a two-dimensional Metal-Dielectric-Metal (MDM) waveguide based on finite-difference time-domain simulation of the propagation characteristics of surface plasmon polaritons (SPPs). For practical applications, we propose a plasmonic Y-branch waveguide based on MDM structure for high integration. The simulation results show that the Y-branch waveguide proposed here makes optical splitter with large branching angle (~180 degree) come true. We also introduce a finite array of periodic tooth structure on one surface of the MDM waveguide which is in a similar way as FBGs or Bragg reflectors, potentially as filters for WDM applications. Our results show that the novel structure not only can realize filtering function of wavelength with a high transmittance over 92%, but also with an ultra-compact size in the length of a few hundred nanometers, in comparison with other grating-like SPPs filters. The MDM waveguide splitters and filters could be utilized to achieve ultra-compact photonic filtering devices for high integration in SPPs-based flat metallic surfaces.

Genetic algorithm based active vibration control for a moving flexible smart beam driven by a pneumatic rod cylinder

NASA Astrophysics Data System (ADS)

Qiu, Zhi-cheng; Shi, Ming-li; Wang, Bin; Xie, Zhuo-wei

2012-05-01

A rod cylinder based pneumatic driving scheme is proposed to suppress the vibration of a flexible smart beam. Pulse code modulation (PCM) method is employed to control the motion of the cylinder's piston rod for simultaneous positioning and vibration suppression. Firstly, the system dynamics model is derived using Hamilton principle. Its standard state-space representation is obtained for characteristic analysis, controller design, and simulation. Secondly, a genetic algorithm (GA) is applied to optimize and tune the control gain parameters adaptively based on the specific performance index. Numerical simulations are performed on the pneumatic driving elastic beam system, using the established model and controller with tuned gains by GA optimization process. Finally, an experimental setup for the flexible beam driven by a pneumatic rod cylinder is constructed. Experiments for suppressing vibrations of the flexible beam are conducted. Theoretical analysis, numerical simulation and experimental results demonstrate that the proposed pneumatic drive scheme and the adopted control algorithms are feasible. The large amplitude vibration of the first bending mode can be suppressed effectively.

A Simulation-Based Blended Curriculum for Short Peripheral Intravenous Catheter Insertion: An Industry-Practice Collaboration.

PubMed

Glover, Kevin R; Stahl, Brian R; Murray, Connie; LeClair, Matthew; Gallucci, Susan; King, Mary Anne; Labrozzi, Laura J; Schuster, Catherine; Keleekai, Nowai L

2017-09-01

Despite peripheral intravenous catheter (PIVC) insertion being a commonly performed skill, practicing nurses may receive little substantive education, training, or opportunities to practice this skill at a competent level. This article describes a collaboration between private industry and a hospital to modify, implement, and evaluate a simulation-based blended PIVC insertion continuing education program for staff nurses. Included is an overview of the practical and theoretical rationale for the initial development of the curriculum to address an identified PIVC insertion education gap, the collaborative modification and implementation of the program, and an evaluation of the program. The curriculum combined self-paced e-learning and classroom-based deliberate practice with simulation tools of varying fidelity in a peer-to-peer learning environment. Given the mutual challenges of resource allocation in industry training and clinical nursing education departments, interprofessional partnerships may be an effective option for sharing instructional knowledge and resources to promote innovation and improve patient care. J Contin Educ Nurs. 2017;48(9):397-406. Copyright 2017, SLACK Incorporated.

Simulation of 2D rarefied gas flows based on the numerical solution of the Boltzmann equation

NASA Astrophysics Data System (ADS)

Poleshkin, Sergey O.; Malkov, Ewgenij A.; Kudryavtsev, Alexey N.; Shershnev, Anton A.; Bondar, Yevgeniy A.; Kohanchik, A. A.

2017-10-01

There are various methods for calculating rarefied gas flows, in particular, statistical methods and deterministic methods based on the finite-difference solutions of the Boltzmann nonlinear kinetic equation and on the solutions of model kinetic equations. There is no universal method; each has its disadvantages in terms of efficiency or accuracy. The choice of the method depends on the problem to be solved and on parameters of calculated flows. Qualitative theoretical arguments help to determine the range of parameters of effectively solved problems for each method; however, it is advisable to perform comparative tests of calculations of the classical problems performed by different methods and with different parameters to have quantitative confirmation of this reasoning. The paper provides the results of the calculations performed by the authors with the help of the Direct Simulation Monte Carlo method and finite-difference methods of solving the Boltzmann equation and model kinetic equations. Based on this comparison, conclusions are made on selecting a particular method for flow simulations in various ranges of flow parameters.

Signal recognition and parameter estimation of BPSK-LFM combined modulation

NASA Astrophysics Data System (ADS)

Long, Chao; Zhang, Lin; Liu, Yu

2015-07-01

Intra-pulse analysis plays an important role in electronic warfare. Intra-pulse feature abstraction focuses on primary parameters such as instantaneous frequency, modulation, and symbol rate. In this paper, automatic modulation recognition and feature extraction for combined BPSK-LFM modulation signals based on decision theoretic approach is studied. The simulation results show good recognition effect and high estimation precision, and the system is easy to be realized.

Computational Nanomechanics of Carbon Nanotubes and Composites

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Wei, Chenyu; Cho, Kyeongjae; Biegel, Bryan (Technical Monitor)

2002-01-01

Nanomechanics of individual carbon and boron-nitride nanotubes and their application as reinforcing fibers in polymer composites has been reviewed with interplay of theoretical modeling, computer simulations and experimental observations. The emphasis in this work is on elucidating the multi-length scales of the problems involved, and of different simulation techniques that are needed to address specific characteristics of individual nanotubes and nanotube polymer-matrix interfaces. Classical molecular dynamics simulations are shown to be sufficient to describe the generic behavior such as strength and stiffness modulus but are inadequate to describe elastic limit and nature of plastic buckling at large strength. Quantum molecular dynamics simulations are shown to bring out explicit atomic nature dependent behavior of these nanoscale materials objects that are not accessible either via continuum mechanics based descriptions or through classical molecular dynamics based simulations. As examples, we discus local plastic collapse of carbon nanotubes under axial compression and anisotropic plastic buckling of boron-nitride nanotubes. Dependence of the yield strain on the strain rate is addressed through temperature dependent simulations, a transition-state-theory based model of the strain as a function of strain rate and simulation temperature is presented, and in all cases extensive comparisons are made with experimental observations. Mechanical properties of nanotube-polymer composite materials are simulated with diverse nanotube-polymer interface structures (with van der Waals interaction). The atomistic mechanisms of the interface toughening for optimal load transfer through recycling, high-thermal expansion and diffusion coefficient composite formation above glass transition temperature, and enhancement of Young's modulus on addition of nanotubes to polymer are discussed and compared with experimental observations.

Structural investigation of the cocrystal formed between 5-fluorocytosine and fumaric acid based on vibrational spectroscopic technique.

PubMed

Du, Yong; Cai, Qiang; Xue, Jiadan; Zhang, Qi; Qin, Dan

2017-05-05

The vibrational spectra of 5-fluorocytosine, fumaric acid and their cocrystal were measured using terahertz time-domain spectroscopy (THz-TDS) and Raman spectroscopy at room temperature. Experimental THz results show that the cocrystal has distinct fingerprint spectra in terahertz region. The absorption peaks observed in the terahertz spectra of the cocrystal were at 0.61 and 0.91THz. These are quite different from corresponding raw starting materials. Raman spectra also show similar results about differences between the cocrystal and corresponding raw starting materials. Density functional theory (DFT) was used to simulate the structure of the possible salt form and the cocrystal form between 5-fluorocytosine and fumaric acid. The theoretical terahertz result shows that the cocrystal form has absorption at 0.62 and 0.87THz, which is in agreement with the experimental result. The theoretical Raman result also indicates that the cocrystal form has more possibilities than the salt form. So, it is more reasonable that the structure between 5-fluorocytosine and fumaric acid could be the corresponding cocrystal form. The characteristic bands of the cocrystal between 5-fluorocytosine and fumaric acid are also assigned based on the simulation results from the DFT calculation. Copyright © 2017 Elsevier B.V. All rights reserved.

Spectroscopic investigation on cocrystal formation between adenine and fumaric acid based on infrared and Raman techniques

NASA Astrophysics Data System (ADS)

Du, Yong; Fang, Hong Xia; Zhang, Qi; Zhang, Hui Li; Hong, Zhi

2016-01-01

As an important component of double-stranded DNA, adenine has powerful hydrogen-bond capability, due to rich hydrogen bond donors and acceptors existing within its molecular structure. Therefore, it is easy to form cocrystal between adenine and other small molecules with intermolecular hydrogen-bond effect. In this work, cocrystal of adenine and fumaric acid has been characterized as model system by FT-IR and FT-Raman spectral techniques. The experimental results show that the cocrystal formed between adenine and fumaric acid possesses unique spectroscopical characteristic compared with that of starting materials. Density functional theory (DFT) calculation has been performed to optimize the molecular structures and simulate vibrational modes of adenine, fumaric acid and the corresponding cocrystal. Combining the theoretical and experimental vibrational results, the characteristic bands corresponding to bending and stretching vibrations of amino and carbonyl groups within cocrystal are shifted into lower frequencies upon cocrystal formation, and the corresponding bond lengths show some increase due to the effect of intermolecular hydrogen bonding. Different vibrational modes shown in the experimental spectra have been assigned based on the simulation DFT results. The study could provide experimental and theoretical benchmarks to characterize cocrystal formed between active ingredients and cocrystal formers and also the intermolecular hydrogen-bond effect within cocrystal formation process by vibrational spectroscopic techniques.

Model-based diagnosis through Structural Analysis and Causal Computation for automotive Polymer Electrolyte Membrane Fuel Cell systems

NASA Astrophysics Data System (ADS)

Polverino, Pierpaolo; Frisk, Erik; Jung, Daniel; Krysander, Mattias; Pianese, Cesare

2017-07-01

The present paper proposes an advanced approach for Polymer Electrolyte Membrane Fuel Cell (PEMFC) systems fault detection and isolation through a model-based diagnostic algorithm. The considered algorithm is developed upon a lumped parameter model simulating a whole PEMFC system oriented towards automotive applications. This model is inspired by other models available in the literature, with further attention to stack thermal dynamics and water management. The developed model is analysed by means of Structural Analysis, to identify the correlations among involved physical variables, defined equations and a set of faults which may occur in the system (related to both auxiliary components malfunctions and stack degradation phenomena). Residual generators are designed by means of Causal Computation analysis and the maximum theoretical fault isolability, achievable with a minimal number of installed sensors, is investigated. The achieved results proved the capability of the algorithm to theoretically detect and isolate almost all faults with the only use of stack voltage and temperature sensors, with significant advantages from an industrial point of view. The effective fault isolability is proved through fault simulations at a specific fault magnitude with an advanced residual evaluation technique, to consider quantitative residual deviations from normal conditions and achieve univocal fault isolation.

Phase segregation and spontaneous symmetry breaking in a bidirectional two-channel non-conserving model with narrow entrances

NASA Astrophysics Data System (ADS)

Sharma, Natasha; Gupta, A. K.

2017-04-01

Motivated by connections between the inputs and outputs of several transport mechanisms and multi-species functionalities, we studied an open system of a two-species totally asymmetric simple exclusion process with narrow entrances, which assimilate the synergy of the particles with the surrounding environment through Langmuir kinetics (LK). We analyzed the model within the framework of mean-field theory, and examined complex phenomena such as boundary-induced phase transitions and spontaneous symmetry breaking for variant conditions of attachment and detachment rates. Based on the theoretical investigations we obtained the phase boundaries for various symmetric and asymmetric phases. Our finding displays a prolific behavior, highlighting the significant effect of LK rates on symmetry breaking. It is found that for lower orders of LK rates, the number of symmetrical and asymmetrical phases increases notably, while for their higher orders symmetry breaking disappears, revealing that the presence of bulk non-conserving processes can resume/break the uniformity between two species. The critical value of LK rates beyond which the asymmetrical phases disappears is identified. The theoretical findings are explored by extensive Monte Carlo simulations. The effect of the system size and symmetry breaking incident on the Monte Carlo simulation results has also been examined based on particle density histograms.

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

NASA Astrophysics Data System (ADS)

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

2007-11-01

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

Numerical simulation of a horizontal sedimentation tank considering sludge recirculation.

PubMed

Zhang, Wei; Zou, Zhihong; Sui, Jun

2010-01-01

Most research conducted on the concentration distribution of sediment in the sedimentation tank does not consider the role of the suction dredge. To analyze concentration distribution more accurately, a suspended sediment transportation model was constructed and the velocity field in the sedimentation tank was determined based on the influence of the suction dredge. An application model was then used to analyze the concentration distribution in the sedimentation tank when the suction dredge was fixed, with results showing that distribution was in accordance with theoretical analysis. The simulated value of the outlet concentration was similar to the experimental value, and the trends of the isoconcentration distribution curves, as well as the vertical distribution curves of the five monitoring sections acquired through simulations, were almost the same as curves acquired through experimentation. The differences between the simulated values and the experimental values were significant.

Integrated Display and Simulation for Automatic Dependent Surveillance-Broadcast and Traffic Collision Avoidance System Data Fusion.

PubMed

Wang, Yanran; Xiao, Gang; Dai, Zhouyun

2017-11-13

Automatic Dependent Surveillance-Broadcast (ADS-B) is the direction of airspace surveillance development. Research analyzing the benefits of Traffic Collision Avoidance System (TCAS) and ADS-B data fusion is almost absent. The paper proposes an ADS-B minimum system from ADS-B In and ADS-B Out. In ADS-B In, a fusion model with a variable sampling Variational Bayesian-Interacting Multiple Model (VSVB-IMM) algorithm is proposed for integrated display and an airspace traffic situation display is developed by using ADS-B information. ADS-B Out includes ADS-B Out transmission based on a simulator platform and an Unmanned Aerial Vehicle (UAV) platform. This paper describes the overall implementation of ADS-B minimum system, including theoretical model design, experimental simulation verification, engineering implementation, results analysis, etc. Simulation and implementation results show that the fused system has better performance than each independent subsystem and it can work well in engineering applications.

Simulation and experimental measurement of radon activity using a multichannel silicon-based radiation detector.

PubMed

Ozdemir, F B; Selcuk, A B; Ozkorucuklu, S; Alpat, A B; Ozdemir, T; Ӧzek, N

2018-05-01

In this study, high-precision radiation detector (HIPRAD), a new-generation semiconductor microstrip detector, was used for detecting radon (Rn-222) activity. The aim of this study was to detect radon (Rn-222) activity experimentally by measuring the energy of particles in this detector. Count-ADC channel, eta-charge, and dose-response values were experimentally obtained using HIPRAD. The radon simulation in the radiation detector was theoretically performed using the Geant4 software package. The obtained radioactive decay, energy generation, energy values, and efficiency values of the simulation were plotted using the root program. The new-generation radiation detector proved to have 95% reliability according to the obtained dose-response graphs. The experimental and simulation results were found to be compatible with each other and with the radon decays and literature studies. Copyright © 2018 Elsevier Ltd. All rights reserved.

Charging of the Van Allen Probes: Theory and Simulations

NASA Astrophysics Data System (ADS)

Delzanno, G. L.; Meierbachtol, C.; Svyatskiy, D.; Denton, M.

2017-12-01

The electrical charging of spacecraft has been a known problem since the beginning of the space age. Its consequences can vary from moderate (single event upsets) to catastrophic (total loss of the spacecraft) depending on a variety of causes, some of which could be related to the surrounding plasma environment, including emission processes from the spacecraft surface. Because of its complexity and cost, this problem is typically studied using numerical simulations. However, inherent unknowns in both plasma parameters and spacecraft material properties can lead to inaccurate predictions of overall spacecraft charging levels. The goal of this work is to identify and study the driving causes and necessary parameters for particular spacecraft charging events on the Van Allen Probes (VAP) spacecraft. This is achieved by making use of plasma theory, numerical simulations, and on-board data. First, we present a simple theoretical spacecraft charging model, which assumes a spherical spacecraft geometry and is based upon the classical orbital-motion-limited approximation. Some input parameters to the model (such as the warm plasma distribution function) are taken directly from on-board VAP data, while other parameters are either varied parametrically to assess their impact on the spacecraft potential, or constrained through spacecraft charging data and statistical techniques. Second, a fully self-consistent numerical simulation is performed by supplying these parameters to CPIC, a particle-in-cell code specifically designed for studying plasma-material interactions. CPIC simulations remove some of the assumptions of the theoretical model and also capture the influence of the full geometry of the spacecraft. The CPIC numerical simulation results will be presented and compared with on-board VAP data. This work will set the foundation for our eventual goal of importing the full plasma environment from the LANL-developed SHIELDS framework into CPIC, in order to more accurately predict spacecraft charging.

Assessment of the antireflection property of moth wings by three-dimensional transfer-matrix optical simulations

NASA Astrophysics Data System (ADS)

Deparis, Olivier; Khuzayim, Nadia; Parker, Andrew; Vigneron, Jean Pol

2009-04-01

The wings of the moth Cacostatia ossa (Ctenuchinae) are covered on both sides by non-close-packed nipple arrays which are known to act as broadband antireflection coatings. Experimental evaluation of the antireflection property of these biological structures is problematic because of the lack of a proper reference for reflectance measurements, i.e., a smooth surface made of the same material as the wing. Theoretical evaluation, on the other hand, is much more reliable provided that optical simulations are carried out on a realistic structural model of the wing. Based on detailed morphological characterizations, we established a three-dimensional (3D) model of the wing and used 3D transfer-matrix optical simulations in order to demonstrate the broadband antireflection property of the wings of Cacostatia ossa. Differences between hemispherical and specular reflectance spectra revealed that diffraction effects were not negligible for this structure although they did not jeopardize the antireflection efficiency. The influences of the backside corrugation and of the material’s absorption on the reflectance spectrum were also studied. In addition, simulations based on an effective-medium model of the wing were carried out using a multilayer thin-film code. In comparison with the latter simulations, the 3D transfer-matrix simulations were found to be more accurate for evaluating the antireflection property.

Towards an understanding of the attributes of simulation that enable learning in undergraduate nurse education: A grounded theory study.

PubMed

Bland, Andrew J; Tobbell, Jane

2016-09-01

Simulation has become an established feature of nurse education yet little is understood about the mechanisms that lead to learning. To explore the attributes of simulation-based education that enable student learning in undergraduate nurse education. Final year students drawn from one UK University (n=46) participated in a grounded theory study. First, nonparticipant observation and video recording of student activity was undertaken. Following initial analysis, recordings and observations were deconstructed during focus group interviews that enabled both the researcher and participants to unpack meaning. Lastly emergent findings were verified with final year students drawn from a second UK University (n=6). A staged approach to learning emerged from engagement in simulation. This began with initial hesitation as students moved through nonlinear stages to making connections and thinking like a nurse. Core findings suggest that simulation enables curiosity and intellect (main concern) through doing (core category) and interaction with others identified as social collaboration (category). This study offers a theoretical basis for understanding simulation-based education and integration of strategies that maximise the potential for learning. Additionally it offers direction for further research, particularly with regards to how the application of theory to practice is accelerated through learning by doing and working collaboratively. Copyright © 2016 Elsevier Ltd. All rights reserved.

Trapping hydrogen atoms from a neon-gas matrix: a theoretical simulation.

PubMed

Bovino, S; Zhang, P; Kharchenko, V; Dalgarno, A

2009-08-07

Hydrogen is of critical importance in atomic and molecular physics and the development of a simple and efficient technique for trapping cold and ultracold hydrogen atoms would be a significant advance. In this study we simulate a recently proposed trap-loading mechanism for trapping hydrogen atoms released from a neon matrix. Accurate ab initio quantum calculations are reported of the neon-hydrogen interaction potential and the energy- and angular-dependent elastic scattering cross sections that control the energy transfer of initially cold atoms are obtained. They are then used to construct the Boltzmann kinetic equation, describing the energy relaxation process. Numerical solutions of the Boltzmann equation predict the time evolution of the hydrogen energy distribution function. Based on the simulations we discuss the prospects of the technique.

Theoretical Studies on InGaAs/InAlAs SAGCM Avalanche Photodiodes

NASA Astrophysics Data System (ADS)

Cao, Siyu; Zhao, Yue; ur Rehman, Sajid; Feng, Shuai; Zuo, Yuhua; Li, Chuanbo; Zhang, Lichun; Cheng, Buwen; Wang, Qiming

2018-05-01

In this paper, we provide a detailed insight on InGaAs/InAlAs separate absorption, grading, charge, and multiplication avalanche photodiodes (SAGCM APDs) and a theoretical model of APDs is built. Through theoretical analysis and two-dimensional (2D) simulation, the influence of charge layer and tunneling effect on the APDs is fully understood. The design of charge layer (including doping level and thickness) can be calculated by our predictive model for different multiplication thickness. We find that as the thickness of charge layer increases, the suitable doping level range in charge layer decreases. Compared to thinner charge layer, performance of APD varies significantly via several percent deviations of doping concentrations in thicker charge layer. Moreover, the generation rate ( G btt ) of band-to-band tunnel is calculated, and the influence of tunneling effect on avalanche field was analyzed. We confirm that avalanche field and multiplication factor ( M n ) in multiplication will decrease by the tunneling effect. The theoretical model and analysis are based on InGaAs/InAlAs APD; however, they are applicable to other APD material systems as well.

Forecasting Juno Microwave Radiometer Observations of Jupiter's Synchrotron Emission from Data Reconstruction Methods and Theoretical Model

NASA Astrophysics Data System (ADS)

Santos-Costa, D.; Bolton, S. J.; Adumitroaie, V.; Janssen, M.; Levin, S.; Sault, R. J.; De Pater, I.; Tao, C.

2015-12-01

The Juno spacecraft will go into polar orbit after it arrives at Jupiter in mid-2016. Between November 2016 and March 2017, six MicroWave Radiometers will collect information on Jupiter's atmosphere and electron belt. Here we present simulations of MWR observations of the electron belt synchrotron emission, and discuss the features and dynamical behavior of this emission when observations are carried out from inside the radiation zone. We first present our computation method. We combine a three-dimensional tomographic reconstruction method of Earth-based observations and a theoretical model of Jupiter's electron belt to constrain the calculations of the volume emissivity of the synchrotron radiation for any frequency, location in the Jovian inner magnetosphere (radial distance < 4 Rj), and observational direction. Values of the computed emissivity are incorporated into a synchrotron simulator to predict Juno MWR measurements (full sky maps and temperatures) at any time of the mission. Samples of simulated MWR observations are presented and examined for different segments of Juno trajectory. We also present results of our ongoing investigation of the radiation zone distribution around the planet and the sources of variation on different time-scales. We show that a better understanding of the spatial distribution and variability of the electron belt is key to realistically forecast Juno MWR measurements.

A novel optical millimeter-wave signal generation approach to overcome chromatic dispersion

NASA Astrophysics Data System (ADS)

Liang, Dong; Jiang, Wei; Tan, Qinggui; Zhu, Zhongbo; Liu, Feng

2014-06-01

In this paper, a novel frequency octupling approach for optical millimeter-wave signal generation to overcome chromatic dispersion is proposed and demonstrated. The frequency octupling mm-wave with the baseband signal carried only by -4th order sideband is generated by properly adjusting a series of parameters, which are the modulation constant, the gain of baseband signal, the direct current bias and the different phase of the modulation arms. As the optical millimeter-wave signal is transmitted along the fiber, there is no time shift caused by chromatic dispersion. Theoretical analyses and simulated results show that when the optical mm-wave carrying 2.5 Gbps baseband signal transmits a distance of over 110 km, the eye diagram still keeps open and clear. The power penalty is about 0.4 dB after the optical signal transmits over 40 km. In additions, given the +4th order sideband carries no data, a full-duplex RoF link based on wavelength reuse is built for the uplink. The bidirectional 2.5 Gbps baseband signal could successfully transmit over 40 km with about 0.8 dB power penalty in the simulation. Both theoretical analyses and simulation results show that the full-duplex RoF link has good performance.

Research on Aeroheating of Hypersonic Reentry Vehicle Base Flow Fields

NASA Astrophysics Data System (ADS)

Xuguo, Qin; Yongtao, Shui; Yonghai, Wang; Gang, Chen; Qiang, Li

2017-09-01

The structure of the base flow of a hypersonic reentry vehicle and the resulting base pressure and heat transfer have been studied by numerical study. The compressible Navier-Stokes equations are solved by the finite-volume method. SST k-ω turbulence model is used, and comparisons are made with flight test. Attention was focused on assessing the effects of angle of attack and Mach number. It was found that angle of attack can significantly alter the wake flow structure and reentry vehicle base pressure and heating distributions. The results of the simulation may provide a theoretical basis for the design of the thermal protection system of hypersonic reentry vehicles.

Complementary frequency shifter based on polarization modulator used for generation of a high-quality frequency-locked multicarrier.

PubMed

Li, Jianping; Yu, Changyuan; Li, Zhaohui

2014-03-15

A novel polarization-modulator-based complementary frequency shifter (PCFS) has been proposed and then used to implement the generation of a frequency-locked multicarrier with single- and dual-recirculating frequency shifting loops, respectively. The transfer functions and output properties of PCFS and PCFS-based multicarrier generator have been studied theoretically. Based on our simulation results through VPItransmissionMaker software, 100 stable carriers have been obtained with acceptable flatness while no DC bias control is required. The results show that the proposed PCFS has the potential to become a commercial product and then used in various scenarios.