Institute of Scientific and Technical Information of China (English)
李春先; 方卯发
2003-01-01
We study the squeezing for a two-level atom in the Jaynes-Cummings model with intensity-dependent coupling using quantum information entropy, and examine the influences of the initial state of the system on the squeezed component number and direction of the information entropy squeezing. Our results show that, the squeezed component number depends on the atomic initial distribution angle, while the squeezed direction is determined by both the phases of the atom and the field for the information entropy squeezing. Quantum information entropy is shown to be a remarkable precision measure for atomic squeezing.
Directory of Open Access Journals (Sweden)
M. Corgini
2010-01-01
Full Text Available For a Bose atom system whose energy operator is diagonal in the so-called number operators and its ground state has an internal two-level structure with negative energies, exact expressions for the limit free canonical energy and pressure are obtained. The existence of non-conventional Bose-Einstein condensation has been also proved.
Entropy squeezing for a two-level atom in two-mode Raman coupled model with intrinsic decoherence
Institute of Scientific and Technical Information of China (English)
Zhang Jian; Shao Bin; Zou Jian
2009-01-01
In this paper,we investigate the entropy squeezing for a two-level atom interacting with two quantized fields through Raman coupling.We obtain the dynamical evolution of the total system under the influence of intrinsic decoherence when the two quantized fields are prepared in a two-mode squeezing vacuum state initially.The effects of the field squeezing factor,the two-level atomic transition frequency,the second field frequency and the intrinsic decoherence on the entropy squeezing are discussed.Without intrinsic decoherence,the increase of field squeezing factor can break the entropy squeezing.The two-level atomic transition frequency changes only the period of oscillation but not the strength of entropy squeezing.The influence of the second field frequency is complicated.With the intrinsic decoherence taken into consideration,the results show that the stronger the intrinsic decoherence is,the more quickly the entropy squeezing will disappear.The increase of the atomic transition frequency can hasten the disappearance of entropy squeezing.
Institute of Scientific and Technical Information of China (English)
Lu Daoming
2012-01-01
Using multipohton Tavis-Cummings model, the entanglement evolution of two coupling two-level atoms in Bell states interacting with a single-mode vacuum field is investigated by using negativity. The influences of coupling constants between atoms, the atomic initial states and the photon number of transition on the entanglement evolution of two coupling two-level atoms are discussed. The results obtained using the numerical method show that the entanglement of two atoms is related with coupling constants between atoms, the atomic initial states and the photon number of transition. The two-atom entanglement state will forever stay in the maximum entanglement state when the initial state is ｜β11 〉 . When the initial state of two atoms is ｜β 01 〉, the entanglement of two atoms displays periodic oscillation behavior. And its oscillation period decreases with increasing of coupling constant between atoms or the photon number of transition. On the other hand, when the initial state is ｜β 00 〉 or ｜β10 ）, the entanglement of two atoms displays quasiperiodic oscillation behavior and its oscillation period decreases with increasing of coupling constant between atoms or the photon number of transition.
Some studies of the interaction between N-two level atoms and three level atom
Directory of Open Access Journals (Sweden)
D.A.M. Abo-Kahla
2016-07-01
Full Text Available In this paper, we present the analytical solution for the model that describes the interaction between a three level atom and two systems of N-two level atoms. The effect of the quantum numbers on the atomic inversion and the purity, for some special cases of the initial states, are investigated. We observe that the atomic inversion and the purity change remarkably by the change of the quantum numbers.
Field correlations and effective two level atom-cavity systems
Rebic, S; Tan, S M
2004-01-01
We analyse the properties of the second order correlation functions of the electromagnetic field in atom-cavity systems that approximate two-level systems. It is shown that a recently-developed polariton formalism can be used to account for all the properties of the correlations, if the analysis is extended to include two manifolds - corresponding to the ground state and the states excited by a single photon - rather than just two levels.
Zhang, Wen-Zhuo
2012-01-01
We derive a set of optical Bloch equations (OBEs) directly from the minimal-coupling Hamiltonian density of the bound-state quantum electrodynamics (bound-state QED). Such optical Bloch equations are beyond the former widely-used ones due to that there is no electric dipole approximation (EDA) on the minimal-coupling Hamiltonian density of the bound-state QED. Then our optical Bloch equations can describe a two-level atom interacting with a monochromatic light of arbitrary wavelength, which are suitable to study the spectroscopy and the Rabi oscillations of two-level atoms in X-ray laser beams since that the wavelength of X-ray is close to an atom to make the electric dipole approximation (EDA) invalid.
Negative spontaneous emission by a moving two-level atom
Lannebère, Sylvain; Silveirinha, Mário G.
2017-01-01
In this paper we investigate how the dynamics of a two-level atom is affected by its interaction with the quantized near field of a plasmonic slab in relative motion. We demonstrate that for small separation distances and a relative velocity greater than a certain threshold, this interaction can lead to a population inversion, such that the probability of the excited state exceeds the probability of the ground state, corresponding to a negative spontaneous emission rate. It is shown that the developed theory is intimately related to a classical problem. The problem of quantum friction is analyzed and the differences with respect to the corresponding classical effect are highlighted.
Quantum Otto engine of a two-level atom with single-mode fields.
Wang, Jianhui; Wu, Zhaoqi; He, Jizhou
2012-04-01
We establish a quantum Otto engine (QOE) of a two-level atom, which is confined in a one-dimensional (1D) harmonic trap and is coupled to single-mode radiation fields. Besides two adiabatic processes, the QOE cycle consists of two isochoric processes, along one of which the two-level atom as the working substance interacts with a single-mode radiation field. Based on the semigroup approach, we derive the time for completing any adiabatic process and then present a performance analysis of the heat engine model. Furthermore, we generalize the results to the performance optimization for a QOE of a single two-level atom trapped in a 1D power-law potential. Our result shows that the efficiency at maximum power output is dependent on the trap exponent θ but is independent of the energy spectrum index σ.
Quantum Otto engine of a two-level atom with single-mode fields
Wang, Jianhui; Wu, Zhaoqi; He, Jizhou
2012-04-01
We establish a quantum Otto engine (QOE) of a two-level atom, which is confined in a one-dimensional (1D) harmonic trap and is coupled to single-mode radiation fields. Besides two adiabatic processes, the QOE cycle consists of two isochoric processes, along one of which the two-level atom as the working substance interacts with a single-mode radiation field. Based on the semigroup approach, we derive the time for completing any adiabatic process and then present a performance analysis of the heat engine model. Furthermore, we generalize the results to the performance optimization for a QOE of a single two-level atom trapped in a 1D power-law potential. Our result shows that the efficiency at maximum power output is dependent on the trap exponent θ but is independent of the energy spectrum index σ.
Open-Loop Control in Quantum Optics: Two-Level Atom in Modulated Optical Field
Saifullah, Sergei
2008-01-01
The methods of mathematical control theory are widely used in the modern physics, but still they are less popular in quantum science. We will discuss the aspects of control theory, which are the most useful in applications to the real problems of quantum optics. We apply this technique to control the behavior of the two-level quantum particles (atoms) in the modulated external optical field in the frame of the so called "semi classical model", where quantum two-level atomic system (all other levels are neglected) interacts with classical electromagnetic field. In this paper we propose a simple model of feedforward (open-loop) control for the quantum particle system, which is a basement for further investigation of two-level quantum particle in the external one-dimensional optical field.
Spontaneously induced atom-radiation entanglement in an ensemble of two-level atoms
Tesfa, Sintayehu
2007-01-01
Analysis of the spontaneously induced correlation on atom-radiation entanglement in an ensemble of two-level atoms initially prepared in the upper level and placed in a cavity containing a squeezed radiation employing the method of evaluating the coherent-state propagator is presented. It is found that the cavity radiation exhibits squeezing which is directly attributed to the squeezed radiation in the cavity. The intensity of the cavity radiation increases with the squeeze parameter and inte...
Levitated nanoparticle as a classical two-level atom [Invited
Frimmer, Martin; Gieseler, Jan; Ihn, Thomas; Novotny, Lukas
2017-06-01
The center-of-mass motion of a single optically levitated nanoparticle resembles three uncoupled harmonic oscillators. We show how a suitable modulation of the optical trapping potential can give rise to a coupling between two of these oscillators, such that their dynamics are governed by a classical equation of motion that resembles the Schr\\"odinger equation for a two-level system. Based on experimental data, we illustrate the dynamics of this parametrically coupled system both in the frequency and in the time domain. We discuss the limitations and differences of the mechanical analogue in comparison to a true quantum mechanical system.
Information Entropy. and Squeezing of Quantum Fluctuations in a Two-Level Atom
Institute of Scientific and Technical Information of China (English)
FANG Mao-Fa; ZHOU Peng; S. Swain
2000-01-01
We study the atomic squeezing in the language of the quantum information theory. A rigorous entropy uncertainty relation which suits for characterizing the squeezing of a two-level atoms is obtained, and a general definition of information entropy squeezing in the two-level atoms is given. The information entropy squeezing of two-level atoms interacting with a single-mode quantum field is examined. Our results show that the information entropy is a superior measure of the quantum uncertainty of atomic observable, also is a remarkable good precision measure of atomic squeezing. When the population difference of two-level atom is zero, the definition of atomic squeezing based on the Heisenberg uncertainty relation is trivial, while the definition of information entropy squeezing of the atom based on the entropy uncertainty relation is valid and can provide full information on the atomic squeezing in any cases.
Dynamical decoherence in a cavity with a large number of two-level atoms
Frasca, M
2004-01-01
We consider a large number of two-level atoms interacting with the mode of a cavity in the rotating-wave approximation (Tavis-Cummings model). We apply the Holstein-Primakoff transformation to study the model in the limit of the number of two-level atoms, all in their ground state, becoming very large. The unitary evolution that we obtain in this approximation is applied to a macroscopic superposition state showing that, when the coherent states forming the superposition are enough distant, then the state collapses on a single coherent state describing a classical radiation mode. This appear as a true dynamical effect that could be observed in experiments with cavities.
Squeezing in the interaction of radiation with two-level atoms
Bandyopadhyay, Abir; Rai, Jagdish
1995-01-01
We propose a simple experimental procedure to produce squeezing and other non-classical properties like photon antibunching of radiation, and amplification without population inversion. The method also decreases the uncertainties of the angular-momentum quadratures representing the two-level atomic system in the interaction of the two-level atoms with quantized radiation.
Effect of Phase Shifted Frequency Modulation on Two Level Atom-Field Interaction
Institute of Scientific and Technical Information of China (English)
K.V. Priyesh; Ramesh Babu Thayyullathil
2012-01-01
We have studied the effect of phase shifted frequency modulation on two level atom with field interaction using Jaynes-Cummings model. Here the frequency of the interacting field is sinusoidally varying with time with a constant phase. Due to the presence of phase in the frequency modulation, the variation of population inversion with time is different from the standard case. There are no exact collapses and revivals in the variation of population inversion but it oscillates sinusoidally with time. In coherent field atom interaction the population inversion behaves as in the case of Fock state atom interaction, when frequency modulation with a non zero phase is applied. The study done with squeezed field has shown the same behavior of the population inversion.
The dynamic properties of the two-level entangled atom in an optical field
Institute of Scientific and Technical Information of China (English)
无
2003-01-01
The interaction of an optical field and one of the entangled atoms is analyzed in detail in this paper. Furthermore, the dynamic properties of the two-level entangled atom are manifested. The properties of the action are dependent on the initial state of the atom. After detecting the atom out of the field, we can obtain the state of the other atom moving in the field. It is shown that the state of the atom out of the field influences the dynamic properties of the atom in the field.
Intrinsic decoherence in the interaction of two fields with a two-level atom
Energy Technology Data Exchange (ETDEWEB)
Juarez-Amaro, R. [Universidad Tecnologica de la Mixteca, Mexico (Mexico); INAOE, Puebla (Mexico); Escudero-Jimenez, J.L. [INAOE, Puebla (Mexico); Moya-Cessa, H.
2009-06-15
We study the interaction of a two-level atom and two fields, one of them classical. We obtain an effective Hamiltonian for this system by using a method recently introduced that produces a small rotation to the Hamiltonian that allows to neglect some terms in the rotated Hamiltonian. Then we solve a variation of the Schroedinger equation that models decoherence as the system evolves through intrinsic mechanisms beyond conventional quantum mechanics rather than dissipative interaction with an environment. (Abstract Copyright [2009], Wiley Periodicals, Inc.)
Photon absorption and emission statistics of a two-level atom in a cavity
Energy Technology Data Exchange (ETDEWEB)
Lee, Chang J. [Sun Moon University, Asan (Korea, Republic of)
2012-03-15
The absorption and the emission of photons by an atom involves quantum jumps between states. We investigate the quantum jump statistics for the system of a two-level atom and a single-mode cavity field. We use the Jaynes-Cummings model for this problem, perform Monte Carlo numerical simulations, and give a detailed exact analysis on these simulations. These studies reveal that the waiting-time distribution (WTD) for photon absorptions (emissions) has a unique novel statistic, and that the photon absorption (emission) rate is not uniform, but counter-intuitively depends on the position in the Rabi cycle. The effects of the nonclassical nature of the field on the WTD is discussed.
The excitation of a two-level atom by a propagating light pulse
Wang, Yimin; Scarani, Valerio
2010-01-01
State mapping between atoms and photons, and photon-photon interactions play an important role in scalable quantum information processing. We consider the interaction of a two-level atom with a quantized \\textit{propagating} pulse in free space and study the probability $P_e(t)$ of finding the atom in the excited state at any time $t$. This probability is expected to depend on (i) the quantum state of the pulse field and (ii) the overlap between the pulse and the dipole pattern of the atomic spontaneous emission. In the full three-dimensional vector model for the field, we show that the second effect is captured by a single parameter $\\Lambda\\in[0,8\\pi/3]$, obtained by weighing the numerical aperture with the dipole pattern. Then $P_e(t)$ can be obtained by solving time-dependent Heisenberg-Langevin equations. We provide detailed solutions for both single-photon states and coherent states and for various shapes of the pulse.
Semiclassical electrodynamics of alien atoms in interacting media II. Two-level systems
Elçi, Ahmet
1985-03-01
The previously developed self-consistent mean field theory of atoms entering an interacting medium is specialized to two-level alien atoms. It is shown that the medium may invert or split the original two levels, and that there is an intimate connection between the dressed atom spectrum and the statistical nature of the ensemble of alien atoms in the self-consistent mean field approximation. The optical susceptibility of alien atoms while inside the medium is calculated, and the lineshape and position of the optical resonance are shown to depend on the intensity of the optical field applied. There may be more than one phase possible for the atomic ensemble as a result of optical excitation.
Theoretical treatment of the interaction between two-level atoms and periodic waveguides
Zang, Xiaorun
2015-01-01
Light transport in periodic waveguides coupled to a two-level atom is investigated. By using optical Bloch equations and a photonic modal formalism, we derive semi-analytical expressions for the scattering matrix of one atom trapped in a periodic waveguide. The derivation is general, as the expressions hold for any periodic photonic or plasmonic waveguides. It provides a basic building block to study collective effects arising from photon-mediated multi-atom interactions in periodic waveguides.
Solving the scattering of N photons on a two-level atom without computation
Roulet, Alexandre; Scarani, Valerio
2016-09-01
We propose a novel approach for solving the scattering of light onto a two-level atom coupled to a one-dimensional waveguide. First we express the physical quantity of interest in terms of Feynman diagrams and treat the atom as a non-saturable linear beamsplitter. By using the atomic response to our advantage, a relevant substitution is then made that captures the nonlinearity of the atom, and the final result is obtained in terms of simple integrals over the initial incoming wavepackets. The procedure is not limited to post-scattering quantities and allows for instance to derive the atomic excitation during the scattering event.
Radiation Rate of a Two-Level Atom in a Spacetime with a Reflecting Boundary
Institute of Scientific and Technical Information of China (English)
LU Shi-Zhuan; YU Hong-Wei
2005-01-01
@@ We study a two-level atom in interaction with a real massless scalar quantum field in a spacetime with a reflecting boundary. We calculate the rate of change of the atomic energy for the atom. The presence of the boundary modifies the quantum fluctuations of the scalar field, which in turn modifies the rate of change of the atomic energy.It is found that the modifications induced by the presence of a boundary make the spontaneous radiation rate of an excited atom to oscillate near the boundary and this oscillatory behaviour may offer a possible opportunity for experimental tests for geometrical (boundary) effects in flat spacetime.
The Level-split of the Two-level Entangled Atom in an Optical Field
Institute of Scientific and Technical Information of China (English)
CAO Zhuoliang; HUANG Ting; GUO Guangcan; YI Youming
2002-01-01
The behavior of a two-level entangled atom in an optical field with circular polarization is studied in this paper. The interaction of an optical field and one of the entangled atoms is analyzed in detail. A general solution of the SchrAo¨Gdinger equation about the motion of the entangled atom is obtained. The properties of the action are dependent on the initial state of the atom. By detecting the entangled atom out of the field, we can obtain the state of the other atom moving in the field. It is shown that the state of the atom out of the field will influence the energies of the split-levels of the atom in the field.
Regular and Chaotic Quantum Dynamics of Two-Level Atoms in a Selfconsistent Radiation Field
Konkov, L. E.; Prants, S. V.
1996-01-01
Dynamics of two-level atoms interacting with their own radiation field in a single-mode high-quality resonator is considered. The dynamical system consists of two second-order differential equations, one for the atomic SU(2) dynamical-group parameter and another for the field strength. With the help of the maximal Lyapunov exponent for this set, we numerically investigate transitions from regularity to deterministic quantum chaos in such a simple model. Increasing the collective coupling constant b is identical with 8(pi)N(sub 0)(d(exp 2))/hw, we observed for initially unexcited atoms a usual sharp transition to chaos at b(sub c) approx. equal to 1. If we take the dimensionless individual Rabi frequency a = Omega/2w as a control parameter, then a sequence of order-to-chaos transitions has been observed starting with the critical value a(sub c) approx. equal to 0.25 at the same initial conditions.
Intrinsic decoherence of entanglement of a single quantized field interacting with a two-level atom
Institute of Scientific and Technical Information of China (English)
无
2006-01-01
How the mean photon number, the probability of excited state and intrinsic decoherence coefficient influence the time evolution of entanglement is unknown, when a single-mode quantized optic field and a two-level atom coupling system is governed by Milburn equation. The Jaynes-Cummings model is considered. A lower bound of concurrence is proposed to calculate the entanglement. Simulation results indicate that the entanglement of system increases following the increasing of intrinsic decoherence coefficient or the decreasing of the mean photon number. Besides that, the entanglement of system decreases, while the probability of exited state increases from 0 to 0.1, and increases, while the probability of exited state increases from 0.1 to 1.
Coupling of effective one-dimensional two-level atoms to squeezed light
Clark, S; Clark, Stephen; Parkins, Scott
2002-01-01
A cavity QED system is analyzed which duplicates the dynamics of a two-level atom in free space interacting exclusively with broadband squeezed light. We consider atoms in a three or four-level Lambda-configuration coupled to a high-finesse optical cavity which is driven by a squeezed light field. Raman transitions are induced between a pair of stable atomic ground states via the squeezed cavity mode and coherent driving fields. An analysis of the reduced master equation for the atomic ground states shows that a three-level atomic system has insufficient parameter flexibility to act as an effective two-level atom interacting exclusively with a squeezed reservoir. However, the inclusion of a fourth atomic level, coupled dispersively to one of the two ground states by an auxiliary laser field, introduces an extra degree of freedom and enables the desired interaction to be realised. As a means of detecting the reduced quadrature decay rate of the effective two-level system, we examine the transmission spectrum o...
The dynamical Cooperative Lamb Shift in a system of two-level atoms in a slab-geometry
Energy Technology Data Exchange (ETDEWEB)
Friedberg, Richard [Department of Physics, Columbia University, New York, NY 10027 (United States); Manassah, Jamal T., E-mail: jmanassah@gmail.co [HMS Consultants, Inc., PO Box 592, New York, NY 10028 (United States)
2009-09-14
Using the eigenmode analysis, we compute the Cooperative Lamb Shift (CLS) as a function of time from the vector photon model for a system of two-level atoms in a slab-geometry for forward and backward emission in two initial states of weak excitation and complete inversion.
Eigenmode expansion of the polarization for a spherical sample of two-level atoms
Energy Technology Data Exchange (ETDEWEB)
Friedberg, Richard [Physics Department, Columbia University, New York, NY 10027 (United States); Manassah, Jamal T., E-mail: jmanassah@gmail.co [HMS Consultants, Inc., PO Box 592, New York, NY 10028 (United States)
2009-12-07
We derive pseudo-orthogonality relations for both the magnetic and electric eigenmodes of a system of two-level atoms in a sphere configuration. We verify numerically that an arbitrary vector field can be reconstructed to a great accuracy from these eigenmode expansions. We apply this eigenmode analysis to explore superradiance from a sphere with initially uniform polarization.
Spectroscopic properties of a two-level atom interacting with a complex spherical nanoshell
Moroz, A
2004-01-01
Frequency shifts, radiative decay rates, the Ohmic loss contribution to the nonradiative decay rates, fluorescence yields, and photobleaching of a two-level atom radiating anywhere inside or outside a complex spherical nanoshell, i.e. a stratified sphere consisting of alternating silica and gold concentric spherical shells, are studied. The changes in the spectroscopic properties of an atom interacting with complex nanoshells are significantly enhanced, often more than two orders of magnitude, compared to the same atom interacting with a homogeneous dielectric sphere. The changes strongly depend on the nanoshell parameters and the atom position. When an atom approaches a metal shell,the radiative decay rates are strongly enhanced and they increase faster than the Ohmic loss contribution to the nonradiative decay rates. However, the majority of the emitted radiation does not escape to spatial infinity but instead is absorbed. The enhancement of the radiative decay rates in a close proximity of metal boundaries...
Information Entropy Squeezing of a Two-Level Atom Interacting with Two-Mode Coherent Fields
Institute of Scientific and Technical Information of China (English)
LIU Xiao-Juan; FANG Mao-Fa
2004-01-01
From a quantum information point of view we investigate the entropy squeezing properties for a two-level atom interacting with the two-mode coherent fields via the two-photon transition. We discuss the influences of the initial state of the system on the atomic information entropy squeezing. Our results show that the squeezed component number,squeezed direction, and time of the information entropy squeezing can be controlled by choosing atomic distribution angle,the relative phase between the atom and the two-mode field, and the difference of the average photon number of the two field modes, respectively. Quantum information entropy is a remarkable precision measure for the atomic squeezing.
Three-body entanglement induced by spontaneous emission in a three two-level atoms system
Institute of Scientific and Technical Information of China (English)
Liao Xiang-Ping; Fang Mao-Fa; Zheng Xiao-Juan; Cai Jian-Wu
2006-01-01
We study three-body entanglement induced by spontaneous emission in a three two-level atoms system by using the entanglement tensor approach. The results show that the amount of entanglement is strongly dependent on the initial state of the system and the species of atoms. The three-body entanglement is the result of the coherent superposition of the two-body entanglements. The larger the two-body entanglement is, the stronger the three-body entanglement is. On the other hand, if there exists a great difference in three two-body entanglement measures, the three-body entanglement is very weak. We also find that the maximum of the two-body entanglement obtained with nonidentical atoms is greater than that obtained with identical atoms via adjusting the difference in atomic frequency.
Institute of Scientific and Technical Information of China (English)
Zeng Ke; Fang Mao-Fa
2005-01-01
The entanglement properties of the system of two two-level atoms interacting with a single-mode vacuum field are explored. The quantum entanglement between two two-level atoms and a single-mode vacuum field is investigated by using the quantum reduced entropy; the quantum entanglement between two two-level atoms, and that between a single two-level atom and a single-mode vacuum field are studied in terms of the quantum relative entropy. The influences of the atomic dipole-dipole interaction on the quantum entanglement of the system are also discussed. Our results show that three entangled states of two atoms-field, atom-atom, and atom-field can be prepared via two two-level atoms interacting with a single-mode vacuum field.
THE TWO-LEVEL MODEL AT FINITE-TEMPERATURE
Energy Technology Data Exchange (ETDEWEB)
Goodman, A.L.
1980-07-01
The finite-temperature HFB cranking equations are solved for the two-level model. The pair gap, moment of inertia and internal energy are determined as functions of spin and temperature. Thermal excitations and rotations collaborate to destroy the pair correlations. Raising the temperature eliminates the backbending effect and improves the HFB approximation.
Model discrimination for dephasing two-level systems
Energy Technology Data Exchange (ETDEWEB)
Gong, Er-ling [Department of Automatic Control, College of Mechatronic Engineering and Automation, National University of Defense Technology, Changsha, Hunan 410073 (China); College of Science (Physics), Swansea University, Singleton Park, Swansea, SA2 8PP (United Kingdom); Zhou, Weiwei [Department of Automatic Control, College of Mechatronic Engineering and Automation, National University of Defense Technology, Changsha, Hunan 410073 (China); Schirmer, Sophie, E-mail: sgs29@swan.ac.uk [College of Science (Physics), Swansea University, Singleton Park, Swansea, SA2 8PP (United Kingdom)
2015-02-06
The problem of model discriminability and parameter identifiability for dephasing two-level systems subject to Hamiltonian control is studied. Analytic solutions of the Bloch equations are used to derive explicit expressions for observables as functions of time for different models. This information is used to give criteria for model discrimination and parameter estimation based on simple experimental paradigms. - Highlights: • Analytic expressions for observables of driven, dephasing two-level systems. • Distinguishability of dephasing models via Rabi-oscillation experiments. • General identifiability of model parameters and cases of failure. • Application to empirically determine of effect of driving on dephasing basis. • Importance for optimal design of coherent controls for qubits subject to dephasing.
Interaction between two SU(1 , 1) quantum systems and a two-level atom
Abdalla, M. Sebawe; Khalil, E. M.; Obada, A. S.-F.
2016-07-01
We consider a two-level atom interacting with two coupled quantum systems that can be represented in terms of su(1 , 1) Lie algebra. The wave function that is obtained using the evolution operator for the atom is initially in a superposition state and the coupled su(1 , 1) systems in a pair coherent Barut-Girardello coherent state. We then discuss atomic inversion, where more periods of revivals are observed and compared with a single su(1 , 1) quantum system. For entanglement and squeezing phenomena, the atomic angles coherence and phase as well as the detuning are effective parameters. The second-order correlation function displays Bunching and anti-Bunching behavior.
Temperature dependent quantum correlations in three dipolar coupled two-level atoms
Ahmed, Shaik
2016-01-01
We investigate the thermal entanglement characteristics of three dipole-coupled two-level atoms arranged in two different configurations - in a line with nearest neighbour coupling and in a closed loop with each atom interacting with both its neighbours. It is observed that in loop configuration, any one of the three atoms is indeed entangled with the other two atoms in the system, which are not mutually entangled, and further that this feature is specific to only the loop configuration, which is markedly absent in the line configuration. A detailed study of the quantum correlations demonstrated how these can be tuned by varying the temperature and the dipole dipole coupling strength, in both the configurations.
Liu, Ju; Li, Zhi-Yuan
2014-11-17
One of the simplest models involving the atom-field interaction is the coupling of a single two-level atom with single-mode optical field. Under the rotating wave approximation, this problem is reduced to a form that can be solved exactly. But the approximation is only valid when the two levels are resonant or nearly resonant with the applied electromagnetic radiation. Here we present an analytical solution without the rotating wave approximation and applicable to general atom-field interaction far away from the resonance. We find that there exists remarkable influence of the initial phase of optical field on the Rabi oscillations and Rabi splitting, and this issue cannot be explored in the context of the rotating wave approximation. Due to the retention of the counter-rotating terms, higher-order harmonic appears during the Rabi splitting. The analytical solution suggests a way to regulate and control the quantum dynamics of a two-level atom and allows for exploring more essential features of the atom-field interaction.
Micro- and macrostresses in two level model of coating growth
N. N. Nazarenko; Knyazeva, Anna Georgievna
2014-01-01
In the work, a two level model of coating growing with the diffusion and chemical compounds formation is proposed. The process of coating formation includes different physico-chemical steps and transformations of the structure. From the experiments it was established that the coating consists of the following substances: 4+ titanium oxide, titanium pyrophosphate, calcium pyrophosphate, calcium titanophosphate. Coating growth rate is determined by the deposition rate and the dispersion of the ...
Quantum modeling of two-level photovoltaic systems
Aram, Tahereh Nemati; Asgari, Asghar; Ernzerhof, Matthias; Quémerais, Pascal; Mayou, Didier
2017-06-01
We present a quantum formalism that provides a quantitative picture of the fundamental processes of charge separation that follow an absorption event. We apply the formalism to two-level photovoltaic cells and our purpose is to pedagogically explain the main aspects of the model. The formalism is developed in the energy domain and provides detailed knowledge about existence or absence of localized states and their effects on electronic structure and photovoltaic yield.
Institute of Scientific and Technical Information of China (English)
何小灵; 杜四德; 周鲁卫; 汪启胜; 陈灏
2004-01-01
Tunnelling of a two-level atom is investigated in the two-photon mazer when the atom is initially prepared in a coherent superposition state and the cavity in various quantum states. For a strong coherent field, the tunnelling exhibits more regular oscillations but less remarkable switch effect than that in the one-photon mazer. It is discovered that in the presence of atomic coherence, the transmission probabilities in the ultracold regime are significantly different when the cavity field is initially in coherent, squeezed vacuum, even cat and odd cat states,respectively.
Phase Dependence of Few-Cycle Pulsed Laser Propagation in a Two-Level Atom Medium
Institute of Scientific and Technical Information of China (English)
肖健; 王中阳; 徐至展
2002-01-01
The phase-dependent feature of few-cycle pulsed laser propagation in a resonant two-level atom medium is demonstrated by solving the full Maxwell-Bloch equations. Even in the perturbative region, the propagating carrier field and the corresponding spectra of the few-cycle pulsed laser are sensitive to the initial phase due to self-phase modulation. For the larger pulse area, the fact that the carrier-wave reshaping comes from the carrier wave Rabi flopping is also responsible for this sensitivity, and the phase-dependent feature is more evident.
SPECTRUM OF A FEW-CYCLE LASER PULSE PROPAGATING IN A TWO-LEVEL ATOM MEDIUM
Institute of Scientific and Technical Information of China (English)
肖健; 王中阳; 徐至展
2001-01-01
The spectrum evolution of a few-cycle optical pulse in a resonant two-level atom medium is studied theoretically by using the full Maxwell-Bloch equations. On the propagating pulse, significantly much faster oscillation components separated with the main pulse appear due to strong self-phase modulation and pulse reshaping. In this case, ideal selfinduced transparency cannot occur for a 2r pulse. The spectrum of the 4r pulse shows an evident oscillatory feature because of the continuum interference of the separate pulses. For larger pulse areas, continuum generation from near ultraviolet to infrared occurs.
Propagation of Few-Cycle Pulse Laser in Two-Level Atom Medium
Institute of Scientific and Technical Information of China (English)
肖健; 王中阳; 徐至展
2001-01-01
By comparing the numerical solutions of Maxwell-Bloch equations beyond and within the slowly-varying envelope approximation and the rotating-wave approximation for the propagation of a few-cycle pulse laser in a resonant two-level atom medium, we found that both the Rabi flopping and the refractive index, and subsequently the carrier and the propagation velocity of the few-cycle pulse, are closely connected with the time-derivative behaviour of the electric field. This is because the Rabi flopping is such that the soliton pulse splits during propagation and that a shorter pulse propagates faster than a broader one.
Phase Dependence of Fluorescence Spectrum of a Two-Level Atom in a Trichromatic Field
Institute of Scientific and Technical Information of China (English)
LI Jing-Yan; HU Xiang-Ming; LI Xiao-Xia; SHI Wen-Xing; XU Qing; GUO Hong-Ju
2005-01-01
@@ We examine the phase-dependent effects in resonance fluorescence of a two-level atom driven by a trichromatic modulated field. It is shown that the fluorescence spectrum depends crucially on the sum of relative phases of the sideband components compared to the central component, not simply on the respective phases. The appearance or disappearance of the central peak and the selective elimination of the sideband peaks are achieved simply by varying the sum phase. Once the sum phase is fixed, the spectrum keeps its features unchanged regardless of the respective relative phases.
Quantum averaging and resonances: two-level atom in a one-mode classical laser field
Directory of Open Access Journals (Sweden)
M. Amniat-Talab
2007-06-01
Full Text Available We use a nonperturbative method based on quantum averaging and an adapted from of resonant transformations to treat the resonances of the Hamiltonian of a two-level atom interacting with a one-mode classical field in Floquet formalism. We illustrate this method by extraction of effective Hamiltonians of the system in two regimes of weak and strong coupling. The results obtained in the strong-coupling regime, are valid in the whole range of the coupling constant for the one-photon zero-field resonance.
Fundamentals of PV Efficiency Interpreted by a Two-Level Model
Alam, Muhammad A
2012-01-01
Elementary physics of photovoltaic energy conversion in a two-level atomic PV is considered. We explain the conditions for which the Carnot efficiency is reached and how it can be exceeded! The loss mechanisms - thermalization, angle entropy, and below-bandgap transmission - explain the gap between Carnot efficiency and the Shockley-Queisser limit. Wide varieties of techniques developed to reduce these losses (e.g., solar concentrators, solar-thermal, tandem cells, etc.) are reinterpreted by using a two level model. Remarkably, the simple model appears to capture the essence of PV operation and reproduce the key results and important insights that are known to the experts through complex derivations.
Surdutovich, G. I.; Ghiner, A. V.
2000-08-01
A famous model of a two-level atom interacting with the classical electromagnetic field is used to illustrate the fundamental problem of the relationship between the dynamical and relaxation processes under the interaction of radiation with a quantum-mechanical system and, as a result, to derive nonlinear Bloch-like equations. The presented considerations are based on the analysis of the balance of the fluxes of energy between atomic and field subsystems. It is shown that the generally accepted model of the exponential relaxation deduced for an isolated excited atom and inserted customarily into optical Bloch equations (OBE) describing atom in an external field always leads to a very strange result: spontaneous emission of an atom should be accompanied by the radiation of the coherent field into the external field's mode. Making use of only the energetic considerations, we found the relaxation mechanism (in the form of additional terms in the OBE) which, on the one hand, guarantees the fulfillment of the energetic balance and, on the other hand, allows to introduce arbitrary additional collision-like relaxation mechanism without violation of this balance. Note that these additional terms introduced into OBE from the energetic considerations in a remarkable manner exactly correspond to the renormalization of the external field with the allowance of the classical radiation damping (RD) effect. The revisited OBE may be used as the starting point for considering the dynamics of an atom by making allowance for the quantum properties of an external field.
Giant Cooperative Lamb Shift in a density-modulated slab of two-level atoms
Energy Technology Data Exchange (ETDEWEB)
Manassah, Jamal T., E-mail: jmanassah@gmail.co [Department of Electrical Engineering, City College of New York, NY 10031 (United States)
2010-04-19
A 'slab' of two-level atoms prepared in a superradiant Dicke state exhibits interesting enhancement of the Cooperative Decay Rate (CDR) when its density is modulated at the Bragg condition. In this Letter, complete analytical formulas are given, not only for CDR but also for the Cooperative Lamb Shift (CLS), both at and near the Bragg condition, as a function of the depth of modulation, the thickness of the slab, and the detuning from the Bragg condition. A major new result is that for detuning O(1/m) (where m=thickness/wavelength) the CLS takes on 'giant' values, proportional to m. The reason for this giant CLS is explored.
Controlling spontaneous emission of a two-level atom by hyperbolic metamaterials
Liu, Zheng; Jiang, Xunya
2012-01-01
Within the frame of quantum optics we analyze the properties of spontaneous emission of two-level atom in media with indefinite permittivity tensor where the geometry of the dispersion relation is characterized by an ellipsoid or a hyperboloid(hyperbolic medium). The decay rate is explicitly given with the orientation of the dipole transition matrix element taken into account. It indicates that for the ellipsoid case the intensity of the photons coupled into different modes can be tuned by changing the direction of the matrix element and for the hyperboloid case it is found that spontaneous emission in hyperbolic medium can be dramatically enhanced compared to the dielectric background. Moreover, spontaneous emission exhibit the strong directivity and get the maximum in the asymptote direction.
Institute of Scientific and Technical Information of China (English)
王菊霞
2013-01-01
The process of two - atom interacting with light field under considering atom - atom coupling and intensity - dependent coppling are investigated by mean of full quantum theory. The analysis law of evolutionary process of atomical fidelity is obtained. It is found that the variation of atomical fidelity with time presents the oscillation characteristics. Trie light field could revert to the initial coherent state at some microtime and the value of atomical fidelity less than 1 during most of interacting process, that is, both light fields and atoms are in complex entangled states. The above mentioned show that the interaction between atoms and light fields may leads to maintaining or cancaling the initial entanglement states.%利用全量子理论,分析了原子耦合时双原子与光场依赖于强度耦合的相互作用,得出了原子保真度演化过程的解析规律,结果表明:原子的保真度随时间的变化呈现出振荡性,而且在某些瞬时光场恢复为初始的相干态,其它更多的相互作用期间原子的保真度值小于1,即原子与光场处于复杂的纠缠状态,说明原子与光场的相互作用使得初始的纠缠态既可能保持也可能消纠缠.
Institute of Scientific and Technical Information of China (English)
邹旭波; 许晶波; 高孝纯; 符建
2001-01-01
We adopt a dynamical algebraic approach to study the system of a two-level atom moving in a quantized travelling light field and a gravitational field with a multiphoton interaction. The exact solution of the system is obtained and used to discuss the influence of the gravitational field on the collapses and revivals of atomic population, sub-Poissonian statistics.
Adiabatic approximation for a two-level atom in a light beam
Aftalion, Amandine
2011-01-01
Following the recent experimental realization of synthetic gauge magnetic forces, Jean Dalibard adressed the question whether the adiabatic ansatz could be math- ematically justified for a model of an atom in 2 internal states, shun by a quasi resonant laser beam. In this paper, we derive rigorously the asymptotic model guessed by the physicists, and show that this asymptotic analysis contains the in- formation about the presence of vortices. Surprisingly the main difficulties do not come from the nonlinear part but from the linear Hamiltonian. More precisely, the analysis of the nonlinear minimization problem and its asymptotic reduction to simpler ones, relies on an accurate partition of low and high frequencies (or mo- menta). This requires to reconsider carefully previous mathematical works about the adiabatic limit. Although the estimates are not sharp, this asymptotic analysis provides a good insight about the validity of the asymptotic picture, with respect to the size of the many parameters initially ...
Energy Technology Data Exchange (ETDEWEB)
Zhai, Hua [Department of Physics and Synergetic Innovation Center for Quantum Effects and Applications, Hunan Normal University, Changsha, Hunan 410081 (China); Zhang, Jialin, E-mail: jialinzhang@hunnu.edu.cn [Department of Physics and Synergetic Innovation Center for Quantum Effects and Applications, Hunan Normal University, Changsha, Hunan 410081 (China); Yu, Hongwei, E-mail: hwyu@hunnu.edu.cn [Department of Physics and Synergetic Innovation Center for Quantum Effects and Applications, Hunan Normal University, Changsha, Hunan 410081 (China); Center for Nonlinear Science and Department of Physics, Ningbo University, Ningbo 315211 (China)
2016-08-15
We study the geometric phase of a uniformly accelerated two-level atom coupled with vacuum fluctuations of electromagnetic fields in the presence of a perfectly reflecting plane. We find that the geometric phase difference between the accelerated and inertial atoms which can be observed by atom interferometry crucially depends on the polarizability of the atom and the distance to the boundary and it can be dramatically manipulated with anisotropically polarizable atoms. In particular, extremely close to the boundary, the phase difference can be increased by two times as compared to the case without any boundary. So, the detectability of the effects associated with acceleration using an atom interferometer can be significantly increased by the presence of a boundary using atoms with anisotropic polarizability.
Firth, W J; Labeyrie, G; Camara, A; Gomes, P; Ackemann, T
2016-01-01
We explore various models for the pattern forming instability in a laser-driven cloud of cold two-level atoms with a plane feedback mirror. Focus is on the combined treatment of nonlinear propagation in a diffractively thick medium and the boundary condition given by feedback. The combined presence of purely transverse transmission gratings and reflection gratings on wavelength scale is addressed. Different truncation levels of the Fourier expansion of the dielectric susceptibility in terms of these gratings are discussed and compared to literature. A formalism to calculate the exact solution for the homogenous state in presence of absorption is presented. The relationship between the counterpropagating beam instability and the feedback instability is discussed. Feedback reduces the threshold by a factor of two under optimal conditions. Envelope curves which bound all possible threshold curves for varying mirror distances are calculated. The results are comparing well to experimental results regarding the obs...
Yang, Yiquan; Yu, Hongwei
2016-01-01
We investigate the entanglement dynamics of two uniformly accelerated atoms with the same acceleration perpendicular to their separation. The two-atom system is treated as an open system coupled with fluctuating electromagnetic fields in the Minkowski vacuum, and in the Born-Markov approximation the master equation that describes the completely positive time evolution of the two-atom system is derived. In particular, we investigate the phenomena of entanglement degradation, generation, revival and enhancement. As opposed to the scalar-field case, the entanglement dynamics is crucially dependent on the polarization directions of the atoms. For the two-atom system with certain acceleration and separation, the polarization directions of the atoms may determine whether entanglement generation, revival or enhancement happens, while for entanglement degradation, they affect the decay rate of entanglement. A comparison between the entanglement evolution of accelerated atoms and that of static ones immersed in a ther...
Two-Level Concept-Oriented Data Model
Savinov, Alexandr
2007-01-01
In this paper we describe a new approach to data modelling called the concept-oriented model (CoM). This model is based on the formalism of nested ordered sets which uses inclusion relation to produce hierarchical structure of sets and ordering relation to produce multi-dimensional structure among its elements. Nested ordered set is defined as an ordered set where an each element can be itself an ordered set. Ordering relation in CoM is used to define data semantics and operations with data such as projection and de-projection. This data model can be applied to very different problems and the paper describes some its uses such grouping with aggregation and multi-dimensional analysis.
Finite Population Correction for Two-Level Hierarchical Linear Models.
Lai, Mark H C; Kwok, Oi-Man; Hsiao, Yu-Yu; Cao, Qian
2017-03-16
The research literature has paid little attention to the issue of finite population at a higher level in hierarchical linear modeling. In this article, we propose a method to obtain finite-population-adjusted standard errors of Level-1 and Level-2 fixed effects in 2-level hierarchical linear models. When the finite population at Level-2 is incorrectly assumed as being infinite, the standard errors of the fixed effects are overestimated, resulting in lower statistical power and wider confidence intervals. The impact of ignoring finite population correction is illustrated by using both a real data example and a simulation study with a random intercept model and a random slope model. Simulation results indicated that the bias in the unadjusted fixed-effect standard errors was substantial when the Level-2 sample size exceeded 10% of the Level-2 population size; the bias increased with a larger intraclass correlation, a larger number of clusters, and a larger average cluster size. We also found that the proposed adjustment produced unbiased standard errors, particularly when the number of clusters was at least 30 and the average cluster size was at least 10. We encourage researchers to consider the characteristics of the target population for their studies and adjust for finite population when appropriate. (PsycINFO Database Record (c) 2017 APA, all rights reserved).
Energy Technology Data Exchange (ETDEWEB)
Friedberg, Richard [Physics Department, Columbia University, New York, NY 10027 (United States); Manassah, Jamal T., E-mail: jmanassah@gmail.co [HMS Consultants, Inc., P.O. Box 592, New York, NY 10028 (United States)
2010-04-05
We give the analytic expressions for the initial Cooperative Decay Rate and Cooperative Lamb Shift for a spherical cloud of two-level atoms for the cases of uniform and Gaussian number density distributions. We derive these expressions in both scalar and vector models for the cases when the system's initial polarization is uniform and when it is coherently phased.
Graphene-like optical light field and its interaction with two-level atoms
Lembessis, V. E.; Courtial, Johannes; Radwell, N.; Selyem, A.; Franke-Arnold, S.; Aldossary, O. M.; Babiker, M.
2015-12-01
The theoretical basis leading to the creation of a light field with a hexagonal honeycomb structure resembling graphene is considered along with its experimental realization and its interaction with atoms. It is argued that associated with such a light field is an optical dipole potential which leads to the diffraction of the atoms, but the details depend on whether the transverse spread of the atomic wave packet is larger than the transverse dimensions of the optical lattice (resonant Kapitza-Dirac effect) or smaller (optical Stern-Gerlach effect). Another effect in this context involves the creation of gauge fields due to the Berry phase acquired by the atom moving in the light field. The experimental realization of the light field with a honeycomb hexagonal structure is described using holographic methods and we proceed to explore the atom diffraction in the Kapitza-Dirac regime as well as the optical Stern-Gerlach regime, leading to momentum distributions with characteristic but different hexagonal structures. The artificial gauge fields too are shown to have the same hexagonal spatial structure and their magnitude can be significantly large. The effects are discussed with reference to typical parameters for the atoms and the fields.
Controlled Single-Photon Emission from a Single Trapped Two-Level Atom
Darquié, B; Dingjan, J; Beugnon, J; Bergamini, S; Sortais, Y; Messin, G; Browaeys, A; Grangier, P; Darqui\\'{e}, Benoit; Jones, Matthew; Dingjan, Jos; Beugnon, Jerome; Bergamini, Silvia; Sortais, Yvan; Messin, Gaetan; Browaeys, Antoine; Grangier, Philippe
2005-01-01
By illuminating an individual rubidium atom stored in a tight optical tweezer with short resonant light pulses, we create an efficient triggered source of single photons with a well-defined polarization. The measured intensity correlation of the emitted light pulses exhibits almost perfect antibunching. Such a source of high rate, fully controlled single photon pulses has many potential applications for quantum information processing.
Controlled single-photon emission from a single trapped two-level atom.
Darquié, B; Jones, M P A; Dingjan, J; Beugnon, J; Bergamini, S; Sortais, Y; Messin, G; Browaeys, A; Grangier, P
2005-07-15
By illuminating an individual rubidium atom stored in a tight optical tweezer with short resonant light pulses, we created an efficient triggered source of single photons with a well-defined polarization. The measured intensity correlation of the emitted light pulses exhibits almost perfect antibunching. Such a source of high-rate, fully controlled single-photon pulses has many potential applications for quantum information processing.
Shuval-Sergeeva, E. V.; Zaitsev, A. I.
2008-03-01
When describing the phenomenon of bistability of optical response of an ultra thin layer consisting of two-level atoms it is important to take into account the local field correction. The account of the correction results in the improvement of existence conditions of bistability. One more bistable region is formed starting with certain value of local field parameter. Both effects are induced by the dynamical frequency shift.
Abdel-Khalek, S.; Berrada, K.; Alkhateeb, Sadah A.
2016-09-01
In this paper, we propose a useful quantum system to perform different tasks of quantum information and computational technologies. We explore the required optimal conditions for this system that are feasible with real experimental realization. We present an active way to control the variation of some measures of nonclassicality considering the time-dependent coupling and photon transition effects under a model that closely describes a realistic experimental scenario. We investigate qualitatively the quantum measures for a two-level atom system interacting with a quantum field initially defined in a coherent state in the framework of power-law potentials (PLPCSs). We study the nonlocal correlation in the whole system state using the negativity as a measure of entanglement in terms of the exponent parameter, number of photon transition, and phase damping effect. The influences of the different physical parameters on the statistical properties and purity of the field are also demonstrated during the time evolution. The results indicate that the preservation and enhancement of entanglement greatly benefit from the combination of the choice of the physical parameters. Finally, we explore an interesting relationship between the different quantum measures of non-classicality during the time evolution in the absence and presence of time-dependent coupling effect.
Sohail, Amjad; Zhang, Yang; Zhang, Jun; Yu, Chang-Shui
2016-06-28
We analytically study the optomechanically induced transparency (OMIT) in the N-cavity system with the Nth cavity driven by pump, probing laser fields and the 1st cavity coupled to mechanical oscillator. We also consider that one atom could be trapped in the ith cavity. Instead of only illustrating the OMIT in such a system, we are interested in how the number of OMIT windows is influenced by the cavities and the atom and what roles the atom could play in different cavities. In the resolved sideband regime, we find that, the number of cavities precisely determines the maximal number of OMIT windows. It is interesting that, when the two-level atom is trapped in the even-labeled cavity, the central absorptive peak (odd N) or dip (even N) is split and forms an extra OMIT window, but if the atom is trapped in the odd-labeled cavity, the central absorptive peak (odd N) or dip (even N) is only broadened and thus changes the width of the OMIT windows rather than induces an extra window.
Maximum Likelihood Analysis of a Two-Level Nonlinear Structural Equation Model with Fixed Covariates
Lee, Sik-Yum; Song, Xin-Yuan
2005-01-01
In this article, a maximum likelihood (ML) approach for analyzing a rather general two-level structural equation model is developed for hierarchically structured data that are very common in educational and/or behavioral research. The proposed two-level model can accommodate nonlinear causal relations among latent variables as well as effects…
Evolution of optical force on two-level atom by ultrashort time-domain dark hollow Gaussian pulse
Cao, Xiaochao; Wang, Zhaoying; Lin, Qiang
2017-09-01
Based on the analytical expression of the ultrashort time-domain dark hollow Gaussian (TDHG) pulse, the optical force on two-level atoms induced by a TDHG pulse is calculated in this paper. The phenomena of focusing or defocusing of the light force is numerical analyzed for different detuning, various duration time, and different order of the ultrashort pulse. The transverse optical force can change from a focusing force to a defocusing force depending on the spatial-temporal coupling effect as the TDHG pulses propagating in free space. Our results also show that the initial phase of the TDHG pulse can significantly changes the envelope of the optical force.
Willden, Jeff
2001-01-01
"Bohr's Atomic Model" is a small interactive multimedia program that introduces the viewer to a simplified model of the atom. This interactive simulation lets students build an atom using an atomic construction set. The underlying design methodology for "Bohr's Atomic Model" is model-centered instruction, which means the central model of the…
Temporal Bell-type inequalities for two-level Rydberg atoms coupled to a high-{ital Q} resonator
Energy Technology Data Exchange (ETDEWEB)
Huelga, S.F.; Marshall, T.W.; Santos, E. [Departamento de Fisica, Universidad de Oviedo, 33007 Oviedo (Spain)]|[Department of Mathematics, University of Manchester, Manchester M139PL, United Kingdom Departamento de Fisica Moderna, Universidad de Cantabria, 39005 Santander (Spain)
1996-09-01
Following the strategy of showing specific quantum effects by means of the violation of a classical inequality, a pair of Bell-type inequalities is derived on the basis of certain additional assumptions, whose plausibility is discussed in detail. Such inequalities are violated by the quantum mechanical predictions for the interaction of a two-level Rydberg atom with a single mode sustained by a high-{ital Q} resonator. The experimental conditions required in order to show the existence of forbidden values, according to a hidden variables formalism, in a real experiment are analyzed for various initial field statistics. In particular, the revival dynamics expected for the interaction with a coherent field leads to classically forbidden values, which would indicate a purely quantum effect. {copyright} {ital 1996 The American Physical Society.}
Zhang, Dasen; Zhang, Zhiming
2017-01-01
We study the spatiotemporal structure of the biphoton entangled state generated by the four-wave mixing (FWM) process in a cold two-level atomic ensemble. We analyze, for the first time, the X-like shaped structure of the biphoton entangled state and the geometry of the biphoton correlation for different lengths and densities of the cold atomic ensemble. The propagation equations of the photon pairs generated from FWM process are derived in a spatiotemporal framework. By means of the input-output relations of the propagation equations, the biphoton amplitude function is obtained in a spatiotemporal domain. In the given frequency range, the biphoton amplitude displays an X-like shaped geometry, nonfactorizable in the space-time domain. Such an X-like shaped spatiotemporal structure is caused by the phase matching and the FWM gain. The former leads to the X-like shaped envelope of the biphoton correlation, while the latter gives rise to the oscillations around the X-like shaped envelope. PMID:28218235
Zhang, Dasen; Zhang, Zhiming
2017-02-20
We study the spatiotemporal structure of the biphoton entangled state generated by the four-wave mixing (FWM) process in a cold two-level atomic ensemble. We analyze, for the first time, the X-like shaped structure of the biphoton entangled state and the geometry of the biphoton correlation for different lengths and densities of the cold atomic ensemble. The propagation equations of the photon pairs generated from FWM process are derived in a spatiotemporal framework. By means of the input-output relations of the propagation equations, the biphoton amplitude function is obtained in a spatiotemporal domain. In the given frequency range, the biphoton amplitude displays an X-like shaped geometry, nonfactorizable in the space-time domain. Such an X-like shaped spatiotemporal structure is caused by the phase matching and the FWM gain. The former leads to the X-like shaped envelope of the biphoton correlation, while the latter gives rise to the oscillations around the X-like shaped envelope.
Constrained Maximum Likelihood Estimation for Two-Level Mean and Covariance Structure Models
Bentler, Peter M.; Liang, Jiajuan; Tang, Man-Lai; Yuan, Ke-Hai
2011-01-01
Maximum likelihood is commonly used for the estimation of model parameters in the analysis of two-level structural equation models. Constraints on model parameters could be encountered in some situations such as equal factor loadings for different factors. Linear constraints are the most common ones and they are relatively easy to handle in…
Institute of Scientific and Technical Information of China (English)
Liu Xiao-Juan; Zhou Yuan-Jun; Fang Mao-Fa
2009-01-01
From the viewpoint of quantum information, this paper proposes a concept and a definition of the atomic optimal entropy squeezing sudden generation (AOESSG) for the system of an effective two-level moving atom which entangles with the two-mode coherent fields. It also researches the relationship between the AOESSG and entanglement sudden death of the atom-fields, and discusses the influences of atomic initial state on the AOESSG and obtains the system parameter which controls the AOESSG.
A two-level generative model for cloth representation and shape from shading.
Han, Feng; Zhu, Song-Chun
2007-07-01
In this paper, we present a two-level generative model for representing the images and surface depth maps of drapery and clothes. The upper level consists of a number of folds which will generate the high contrast (ridge) areas with a dictionary of shading primitives (for 2D images) and fold primitives (for 3D depth maps). These primitives are represented in parametric forms and are learned in a supervised learning phase using 3D surfaces of clothes acquired through photometric stereo. The lower level consists of the remaining flat areas which fill between the folds with a smoothness prior (Markov random field). We show that the classical ill-posed problem-shape from shading (SFS) can be much improved by this two-level model for its reduced dimensionality and incorporation of middle-level visual knowledge, i.e., the dictionary of primitives. Given an input image, we first infer the folds and compute a sketch graph using a sketch pursuit algorithm as in the primal sketch [10], [11]. The 3D folds are estimated by parameter fitting using the fold dictionary and they form the "skeleton" of the drapery/cloth surfaces. Then, the lower level is computed by conventional SFS method using the fold areas as boundary conditions. The two levels interact at the final stage by optimizing a joint Bayesian posterior probability on the depth map. We show a number of experiments which demonstrate more robust results in comparison with state-of-the-art work. In a broader scope, our representation can be viewed as a two-level inhomogeneous MRF model which is applicable to general shape-from-X problems. Our study is an attempt to revisit Marr's idea [23] of computing the 2(1/2)D sketch from primal sketch. In a companion paper [2], we study shape from stereo based on a similar two-level generative sketch representation.
Entanglement in a system of two two-level atoms interacting with a single-mode field
Institute of Scientific and Technical Information of China (English)
Jin Li-Juan; Fang Mao-Fa
2006-01-01
We investigate the entanglement in a system of two coupling atoms interacting with a single-mode field by means of quantum information entropy theory. The quantum entanglement between the two atoms and the coherent field is discussed by using the quantum reduced entropy, and the entanglement between the two coupling atoms is also investigated by using the quantum relative entropy. In addition, the influences of the atomic dipole-dipole interaction intensity and the average photon number of the coherent field on the degree of the entanglement is examined. The results show that the evolution of the degree of entanglement between the two atoms and the field is just opposite to that of the degree of entanglement between the two atoms. And the properties of the quantum entanglement in the system rely on the atomic dipole-dipole interaction and the average photon number of the coherent field.
Institute of Scientific and Technical Information of China (English)
LUO Jin-Ming; LI Jia-Hua; XIE Xiao-Tao
2006-01-01
@@ Taking the intensity-dependent coupling between atoms and cavity mode into account, we investigate a system consisting of N homogeneously broadened two-level atoms interacting with the field inside a single-mode Fabry Perot cavity containing a nonlinear Kerr-like medium. We derive the steady-state bistable behaviour of the system, and further analyse in details the influence of several critical parameters on the bistable behaviour.
Yu, Min; Fang, Mao-Fa
2016-10-01
We investigate the entropy squeezing of a two-level atom coupled to a dissipative cavity under two different controls: In the first case, quantum-jump-based feedback is alone applied, whereas in the second case we consider the combined effect of quantum-jump-based feedback and classical driving, in which we provide a scheme to generate and protect steady and optimal entropy squeezing of the two-level atom. The results show that the entropy squeezing of atomic polarization components greatly depends on the control of quantum-jump-based feedback and classical driving. Under the condition of designing proper quantum-jump-based feedback parameters, the entropy squeezing can be generated and protected. Furthermore, when both quantum-jump-based feedback and classical driving are simultaneously applied, steady and optimal entropy squeezing of the two-level atom can be obtained even though there is initially no entropy squeezing, which is explained by making use of the steady-state solution of the atom.
Proposing a two-level stochastic model for epileptic seizure genesis.
Shayegh, F; Sadri, S; Amirfattahi, R; Ansari-Asl, K
2014-02-01
By assuming the brain as a multi-stable system, different scenarios have been introduced for transition from normal to epileptic state. But, the path through which this transition occurs is under debate. In this paper a stochastic model for seizure genesis is presented that is consistent with all scenarios: a two-level spontaneous seizure generation model is proposed in which, in its first level the behavior of physiological parameters is modeled with a stochastic process. The focus is on some physiological parameters that are essential in simulating different activities of ElectroEncephaloGram (EEG), i.e., excitatory and inhibitory synaptic gains of neuronal populations. There are many depth-EEG models in which excitatory and inhibitory synaptic gains are the adjustable parameters. Using one of these models at the second level, our proposed seizure generator is complete. The suggested stochastic model of first level is a hidden Markov process whose transition matrices are obtained through analyzing the real parameter sequences of a seizure onset area. These real parameter sequences are estimated from real depth-EEG signals via applying a parameter identification algorithm. In this paper both short-term and long-term validations of the proposed model are done. The long-term synthetic depth-EEG signals simulated by this model can be taken as a suitable tool for comparing different seizure prediction algorithms.
Directory of Open Access Journals (Sweden)
Ayse KOCALMIS BILHAN
2013-01-01
Full Text Available A space vector PWM method for a two level inverter is proposed in this paper. A two level inverter using space vector modulation strategy has been modeled and simulated with a passive R-L load. Photovoltaic cells are used as DC source for input of two-level inverter. Simulation results are presented for various operation conditions to verify the system model. In this paper, MATLAB/Simulink package program has been used for modeling and simulation of PV cells and two-level space vector pulse width modulation (SVPWM inverter.
A two level hierarchical model of protein retention in ion exchange chromatography.
Salvalaglio, Matteo; Paloni, Matteo; Guelat, Bertrand; Morbidelli, Massimo; Cavallotti, Carlo
2015-09-11
Predicting protein retention in ion exchange chromatography (IEX) from first principles is a fascinating perspective. In this work a two level hierarchical modeling strategy is proposed in order to calculate protein retention factors. Model predictions are tested against experimental data measured for Lysozyme and Chymotrypsinogen A in IEX columns as a function of ionic strength and pH. At the highest level of accuracy Molecular Dynamics (MD) simulations in explicit water are used to determine the interaction free energy between each of the two proteins and the IEX stationary phase for a reference pH and ionic strength. At a lower level of accuracy a linear response model based on an implicit treatment of solvation and adopting a static protein structure is used to calculate interaction free energies for the full range of pHs and ionic strengths considered. A scaling coefficient, determined comparing MD and implicit solvent simulations, is then introduced in order to correct the linear response model for errors induced by the adoption of a static protein structure. The calculated free energies are then used to compute protein retention factors, which can be directly compared with experimental data. The possibility to introduce a third level of accuracy is explored testing the predictions of a semiempirical model. A quantitative agreement between the predicted and measured protein retention factors is obtained using the coupled MD-linear response models, supporting the reliability of the proposed approach. The model allows quantifying the electrostatic, van der Waals, and conformational contributions to the interaction free energies. A good agreement between experiments and model is obtained also using the semiempirical model that, although requiring parameterization over higher level models or experimental data, proves to be useful in order to rapidly determine protein retention factors across wide pH and ionic strength ranges as it is computationally inexpensive.
Kale, Y. B.; Tiwari, V. B.; Mishra, S. R.; Singh, S.; Rawat, H. S.
2016-12-01
We report electromagnetically induced absorption (EIA) and transparency (EIT) resonances of sub-natural linewidth in degenerate two level systems (DTLSs) of metastable 84Kr (84Kr*) and 83Kr (83Kr*) atoms. Using the spectrally narrow EIA signals obtained corresponding to the closed hyperfine transition 4p55s[3/2]2(F=13/2) to 4p55p[5/2]3(F‧ = 15 / 2) in 83Kr* atom, we have measured the Landé g-factor (gF) for the lower hyperfine level involved in this transition by application of small values of magnetic field of few Gauss.
Modeling Heterogeneous Variance-Covariance Components in Two-Level Models
Leckie, George; French, Robert; Charlton, Chris; Browne, William
2014-01-01
Applications of multilevel models to continuous outcomes nearly always assume constant residual variance and constant random effects variances and covariances. However, modeling heterogeneity of variance can prove a useful indicator of model misspecification, and in some educational and behavioral studies, it may even be of direct substantive…
Energy Technology Data Exchange (ETDEWEB)
Dodonov, A.V., E-mail: adodonov@fis.unb.br [Instituto de Física, Universidade de Brasília, Caixa Postal 04455, 70910-900 Brasília, DF (Brazil); Dodonov, V.V., E-mail: vdodonov@fis.unb.br [Instituto de Física, Universidade de Brasília, Caixa Postal 04455, 70910-900 Brasília, DF (Brazil)
2011-11-21
We study numerically the evolution of the cavity electromagnetic field mode which is in resonance with an oscillating boundary (dynamical Casimir effect), taking into account the interaction between the field and a two-level atom, that may or not be continuously monitored by a coupled atomic excitation detector. We analyze the behavior of the field statistics and the quadrature squeezing properties in different regimes, demonstrating that at the expense of decreasing the number of produced photons and the degree of squeezing, one can create qualitatively new types of cavity field states. -- Highlights: ► We study the statistics of photons created in a cavity via dynamical Casimir effect. ► We take into account the interaction with a two-level atom placed inside the cavity. ► The field–atom dynamics is calculated numerically for the Rabi coupling. ► The interaction with a detector can totally change the statistics of created photons. ► The statistics can vary from weakly super-Poissonian to strong “hyper-Poissonian”.
Bayesian model choice for epidemic models with two levels of mixing.
Knock, Edward S; O'Neill, Philip D
2014-01-01
This paper considers the problem of choosing between competing models for infectious disease final outcome data in a population that is partitioned into households. The epidemic models are stochastic individual-based transmission models of the susceptible-infective-removed type. The main focus is on various algorithms for the estimation of Bayes factors, of which a path sampling-based algorithm is seen to give the best results. We also explore theoretical properties in the case where the within-model prior distributions become increasingly uninformative, which show the need for caution when using Bayes factors as a model choice tool. A suitable form of deviance information criterion is also considered for comparison. The theory and methods are illustrated with both artificial data, and influenza data from the Tecumseh study of illness.
A two level mutation-selection model of cultural evolution and diversity.
Salazar-Ciudad, Isaac
2010-11-21
Cultural evolution is a complex process that can happen at several levels. At the level of individuals in a population, each human bears a set of cultural traits that he or she can transmit to its offspring (vertical transmission) or to other members of his or her society (horizontal transmission). The relative frequency of a cultural trait in a population or society can thus increase or decrease with the relative reproductive success of its bearers (individual's level) or the relative success of transmission (called the idea's level). This article presents a mathematical model on the interplay between these two levels. The first aim of this article is to explore when cultural evolution is driven by the idea's level, when it is driven by the individual's level and when it is driven by both. These three possibilities are explored in relation to (a) the amount of interchange of cultural traits between individuals, (b) the selective pressure acting on individuals, (c) the rate of production of new cultural traits, (d) the individual's capacity to remember cultural traits and to the population size. The aim is to explore the conditions in which cultural evolution does not lead to a better adaptation of individuals to the environment. This is to contrast the spread of fitness-enhancing ideas, which make individual bearers better adapted to the environment, to the spread of "selfish" ideas, which spread well simply because they are easy to remember but do not help their individual bearers (and may even hurt them). At the same time this article explores in which conditions the adaptation of individuals is maximal. The second aim is to explore how these factors affect cultural diversity, or the amount of different cultural traits in a population. This study suggests that a larger interchange of cultural traits between populations could lead to cultural evolution not improving the adaptation of individuals to their environment and to a decrease of cultural diversity.
The two-atom Jaynes-Cummings model's dynamic properties
Institute of Scientific and Technical Information of China (English)
无
2003-01-01
The model of two two-level atoms interact with a single-mode cavity was investigated. The formulation of the time evolution operator for the two-atom Jaynes-Cummings model is pressented by the bare-states approach. Besides, the time evolution of the two-atom common population probabilities is studied, and some novel features are obtained.
A DISCRETE TIME TWO-LEVEL MIXED SERVICE PARALLEL POLLING MODEL
Institute of Scientific and Technical Information of China (English)
Guan Zheng; Zhao Dongfeng; Zhao Yifan
2012-01-01
We present a discrete time single-server two-level mixed service polling systems with two queue types,one center queue and N normal queues.Two-level means the center queue will be successive served after each normal queue.In the first level,server visits between the center queue and the normal queue.In the second level,normal queues are polled by a cyclic order.Mixed service means the service discipline are exhaustive for center queue,and parallel i-limited for normal queues.We propose an imbedded Markov chain framework to drive the closed-form expressions for the mean cycle time,mean queue length,and mean waiting time.Numerical examples demonstrate that theoretical and simulation results are identical the new system efficiently differentiates priorities.
Institute of Scientific and Technical Information of China (English)
肖健; 王中阳; 徐至展
2002-01-01
We have studied the spectral behaviour of few-cycle soliton pulses in a non-resonant two-level atom medium by solving the full Maxwell-Bloch equations. It is demonstrated further that the carrier effects play an important role in the propagation of the few-cycle pulse laser. When the frequency detuning is not very large, both the population distribution and the refractive index of the medium follow the oscillatory carrier field instantaneously; in this case,carrier-wave compression or carrier shock occurs, and a supercontinuum broader than that in the resonant medium may be generated. When the frequency detuning is large, the carrier shock is weak and the spectrum is not continuous, only showing an odd harmonic radiation.
Talero, Paco; Barbosa, Luis
2012-01-01
We applied the FCI to 646 engineering students from Bogota when they began your first year physics, we found that the relative frequency of the number of correct answers has a random pattern of two levels, also we found that they don't have clear mental models about physical world.
High Resolution Parameter Space from a Two Level Model on Semi-Insulating GaAs
da Silva, S L; de Oliveira, A G; Ribeiro, G M; da Silva, R L
2014-01-01
Semi-insulating Gallium Arsenide (SI-GaAs) samples experimentally show, under high electric fields and even at room temperature, negative differential conductivity in N-shaped form (NNDC). Since the most consolidated model for n-GaAs, namely, "the model", proposed by E. Scholl was not capable to generate the NNDC curve for SI-GaAs, in this work we proposed an alternative model. The model proposed, "the two-valley model" is based on the minimal set of generation recombination equations for two valleys inside of the conduction band, and an equation for the drift velocity as a function of the applied electric field, that covers the physical properties of the nonlinear electrical conduction of the SI-GaAs system. The "two valley model" was capable to generate theoretically the NNDC region for the first time, and with that, we were able to build a high resolution parameter-space of the periodicity (PSP) using a Periodicity-Detection (PD) routine. In the parameter space were observed self-organized periodic structu...
Two-level mixed modeling of longitudinal pedigree data for genetic association analysis
DEFF Research Database (Denmark)
Tan, Q.
2013-01-01
assess the genetic associations with the mean level and the rate of change in a phenotype both with kinship correlation integrated in the mixed effect models. We apply our method to longitudinal pedigree data to estimate the genetic effects on systolic blood pressure measured over time in large pedigrees...... of follow-up. Approaches have been proposed to integrate kinship correlation into the mixed effect models to explicitly model the genetic relationship which have been proven as an efficient way for dealing with sample clustering in pedigree data. Although useful for adjusting relatedness in the mixed....... Our results show that the method efficiently handles relatedness in detecting genetic variations that affect the mean level or the rate of change for a phenotype of interest....
Nemati Aram, Tahereh; Anghel-Vasilescu, Petrutza; Asgari, Asghar; Ernzerhof, Matthias; Mayou, Didier
2016-09-28
We present a novel simple model to describe molecular photocells where the energy conversion process takes place by a single molecular donor-acceptor complex attached to electrodes. By applying quantum scattering theory, an open quantum system method, the coherent molecular photocell is described by a wave function. We analyze photon absorption, energy conversion, and quantum yield of a molecular photocell by considering the effects of electron-hole interaction and non-radiative recombination. We model the exciton creation, dissociation, and subsequent effects on quantum yield in the energy domain. We find that depending on the photocell structure, the electron-hole interaction can normally decrease or abnormally increase the cell efficiency. The proposed model helps to understand the mechanisms of molecular photocells, and it can be used to optimize their yield.
Economic Order Quantity Model with Two Levels of Delayed Payment and Bad Debt
Directory of Open Access Journals (Sweden)
Qin Juanjuan
2012-08-01
Full Text Available The purpose of this study is to determine the optimal retailer’s replenishment policies considering the customers’ bad debt and delayed payment in the three-stage supply chain with the dominant retailer. The effect of bad debt is analyzed on the interest earned and interest charged to build the models of the retailer’s decision in two cases. By analyzing the model, the retailer’s optimal replenishment time and the optimal order quantity are obtained. Furthermore, analyze the effect of parameters on the retailer’s optimal order policies. Finally, the numerical analysis is presented to demonstrate the conclusions. The results show that the delayed payment offered by the manufacturer becomes large, the retailer's optimal order cycle and the optimal order quantity increases or remains the same; When the delayed payment time offered by the retailer decreases, the retailer's optimal order cycle and the optimal order quantity increases or remains the same. When the fixed ordering cost is reduced, the retailer's optimal order cycle and the optimal order quantity decreases or remains the same. When the charged interest is greater than the earned interest, with the bad debt rate increasing, the retailer's optimal order cycle and optimal order quantity is converged to a certain value.
Algebraic solutions for two-level pairing model in IBM-2 and IVBM
Jalili-Majarshin, A.; Jafarizadeh, M. A.; Fouladi, N.
2016-09-01
In this paper the affine SU(1,1) approach is applied to numerically solve two pairing problems. A dynamical symmetry limit of the two-fluid interacting boson model-2 (IBM-2) and of the interacting vector boson model (IVBM) defined through the chains U_{π}(6) ⊗ U_{ν}(6) supset SO_{π}(5)⊗ SO_{ν}(5) supset SO_{π}(3) ⊗ SO_{ν}(3) supset SO(3) and U(6) supset U_{π}(3) ⊗ U_{ν}(3) supset SO_{π}(3) ⊗ SO_{ν}(3) supset SO(3) are introduced, respectively. The quantum phase transition between spherical and γ-soft shapes in medium-mass nuclei is analyzed using U(5) leftrightarrow SO(6) transitional nuclei in IBM-2 and one case U_{π}(3) ⊗ U_{ν}(3) leftrightarrow SO(6) transitional nuclei in IVBM found by using an infinite dimensional algebraic method based on affine SU(1,1) Lie algebra. The calculated energy spectra, energy ratio and energy staggering of Mo isotopes are compared with experimental results. The interplay between phase transitions and configuration mixing of intruder excitations between spherical vibrations and the γ-soft shapes in Mo isotopes is succinctly addressed and displays fingerprints of the transitional dynamical symmetry E(5).
Two-level mixed modeling of longitudinal pedigree data for genetic association analysis
DEFF Research Database (Denmark)
Tan, Q.
2013-01-01
Genetic association analysis on complex phenotypes under a longitudinal design involving pedigrees encounters the problem of correlation within pedigrees which could affect statistical assessment of the genetic effects on both the mean level of the phenotype and its rate of change over the time...... assess the genetic associations with the mean level and the rate of change in a phenotype both with kinship correlation integrated in the mixed effect models. We apply our method to longitudinal pedigree data to estimate the genetic effects on systolic blood pressure measured over time in large pedigrees....... Our results show that the method efficiently handles relatedness in detecting genetic variations that affect the mean level or the rate of change for a phenotype of interest....
Economic-mathematical model of two-level minimax program control of economic security of a region
Directory of Open Access Journals (Sweden)
Andrey Fyodorovich Shorikov
2014-09-01
Full Text Available This article discusses a discrete-time dynamical system consisting of a set of a controllable objects (region and forming it municipalities. The dynamics each of these is described by the corresponding vector linear discrete-time recurrent relations, and its control system consist from two levels: basic (control level I that is dominating and subordinate level (control level II. Both levels have different criterions of functioning and united a priori by determined informational and control connections defined in advance. Considered addresses the problem of optimization of management of economic security of the region in the presence of risks. For the investigated problem is proposed in this work an economic-mathematical model of two-level hierarchical minimax program control of economic security of the region in the presence of risk and the general scheme of the solution.
Gaonkar, A. K.; Kulkarni, S. S.
2015-01-01
In the present paper, a method to reduce the computational cost associated with solving a nonlinear transient heat conduction problem is presented. The proposed method combines the ideas of two level discretization and the multilevel time integration schemes with the proper orthogonal decomposition model order reduction technique. The accuracy and the computational efficiency of the proposed methods is discussed. Several numerical examples are presented for validation of the approach. Compared to the full finite element model, the proposed method significantly reduces the computational time while maintaining an acceptable level of accuracy.
Chung, Kun-Jen
2013-09-01
An inventory problem involves a lot of factors influencing inventory decisions. To understand it, the traditional economic production quantity (EPQ) model plays rather important role for inventory analysis. Although the traditional EPQ models are still widely used in industry, practitioners frequently question validities of assumptions of these models such that their use encounters challenges and difficulties. So, this article tries to present a new inventory model by considering two levels of trade credit, finite replenishment rate and limited storage capacity together to relax the basic assumptions of the traditional EPQ model to improve the environment of the use of it. Keeping in mind cost-minimisation strategy, four easy-to-use theorems are developed to characterise the optimal solution. Finally, the sensitivity analyses are executed to investigate the effects of the various parameters on ordering policies and the annual total relevant costs of the inventory system.
Institute of Scientific and Technical Information of China (English)
Cai-Zhi SUN; Wei ZOU; Xue-Yu LIN
2004-01-01
In the management of unconfined aquifer systems, if the thickness of the aquifer is very small and the drawdown is relatively big, errors may arise when the superposition principle is adopted.directly. In allusion to this limitation, a new management model for the management of unconfined aquifer systems called two-level response matrix method is put forward. This method is applied in groundwater resources management in Shenyang city. The managing results show that this methodcan, in some degree, increase the efficiency of management and decrease the risk of management.
An EOQ Model with Stock-Dependent Demand under Two Levels of Trade Credit and Time Value of Money
Directory of Open Access Journals (Sweden)
H.A.O. Jia-Qin
2013-05-01
Full Text Available Since the value of money changes with time, it is necessary to take account of the influence of time factor in making the replenishment policy. In this study, to investigate the influence of the time value of money to the inventory strategy, an inventory system for deteriorating items with stock-dependent demand is investigated under two levels of trade credit. The method to efficiently determine the optimal cycle time is presented. Numerical examples are provided to demonstrate the model and the method.
Directory of Open Access Journals (Sweden)
Zohreh Molamohamadi
2014-01-01
Full Text Available In the traditional inventory system, it was implicitly assumed that the buyer pays to the seller as soon as he receives the items. In today’s competitive industry, however, the seller usually offers the buyer a delay period to settle the account of the goods. Not only the seller but also the buyer may apply trade credit as a strategic tool to stimulate his customers’ demands. This paper investigates the effects of the latter policy, two-level trade credit, on a retailer’s optimal ordering decisions within the economic order quantity framework and allowable shortages. Unlike most of the previous studies, the demand function of the customers is considered to increase with time. The objective of the retailer’s inventory model is to maximize the profit. The replenishment decisions optimally are obtained using genetic algorithm. Two special cases of the proposed model are discussed and the impacts of parameters on the decision variables are finally investigated. Numerical examples demonstrate the profitability of the developed two-level supply chain with backorder.
Entropy Evolution of Coherend Field Interacting with Two-level Atom%相干光场与二能级原子的相互作用及场熵的演化
Institute of Scientific and Technical Information of China (English)
王建伟
2001-01-01
应用J-C模型研究了相干光场作用下二能级原子体系内部状态间的跃迁几率和相干光场场熵的演化，讨论了光场参数、耦合常数对跃迁几率和场熵演化的影响.%In this paper,evolution of the field entropy have been studied by use of the Jaynes-Cummings model, transition probability between every two levels if atom with coherent field interacting is also studied. The influence of field parameters and coupling constant on the transition probability and evolution of the field entropy are discussed.
Giri, B. C.; Maiti, T.
2013-05-01
This article develops a single-manufacturer and single-retailer supply chain model under two-level permissible delay in payments when the manufacturer follows a lot-for-lot policy in response to the retailer's demand. The manufacturer offers a trade credit period to the retailer with the contract that the retailer must share a fraction of the profit earned during the trade credit period. On the other hand, the retailer provides his customer a partial trade credit which is less than that of the manufacturer. The demand at the retailer is assumed to be dependent on the selling price and the trade credit period offered to the customers. The average net profit of the supply chain is derived and an algorithm for finding the optimal solution is developed. Numerical examples are given to demonstrate the coordination policy of the supply chain and examine the sensitivity of key model-parameters.
Institute of Scientific and Technical Information of China (English)
Xun ZHU
2003-01-01
The classic two-level or equivalent two-level model that includes only the statistical equilibriumof radiative and thermal processes of excitation and quenching between two vibrational energy levelsis extended by adding chemical production to the rate equations. The modifications to the non-localthermodynamic equilibrium source function and cooling rate are parameterized by φc, which characterizesthe ratio of chemical production to collisional quenching. For applications of broadband emission of O3 at9.6 μm, the non-LTE effect of chemical production on the cooling rate and limb emission is proportionalto the ratio of O to O3. For a typical [O]/[O3], the maximum enhancements of limb radiance and coolingrate are about 15%-30% and 0.03-0.05 K day-1, respectively, both occurring near the mesopause regions.This suggests that the broadband limb radiance above ～80 km is sensitive to O3 density but not sensitiveto the direct cooling rate along the line-of-sight, which makes O3 retrieval feasible but the direct coolingrate retrieval difficult by using the O3 9.6 μm band limb emission.
Tsekov, R
2014-01-01
The finite size effect of electron and nucleus is accounted for in the model of atom. Due to their hard sphere repulsion the energy of the 1s orbital decreases and the corrections amount up to 8 % in Uranium. Several models for boundary conditions on the atomic nucleus surface are discussed as well.
Udayakumar, R.; Geetha, K. V.
2017-09-01
A deterministic inventory model with two levels of storage (own warehouse and rented warehouse) with non-instantaneous deteriorating items is studied. The supplier offers the retailer a trade credit period to settle the amount. Different scenarios based on the deterioration and the trade credit period have been considered. In this article, we have framed two models considering single warehouse (Model-I) and two warehouses (Model-II) for non-instantaneous deteriorating items. The objective of this work is to minimize the total inventory cost and to find the optimal length of replenishment and the optimal order quantity. Mathematical theorems have been developed to determine the existence and the uniqueness of the optimal solution. Computational algorithms for the two different models are designed to find the optimal order quantity and the optimal cycle time. Comparison between the optimal solutions for the two models is also given. Numerical illustrations and managerial insights obtained demonstrate the application and the performance of the proposed theory.
Institute of Scientific and Technical Information of China (English)
2008-01-01
The time evolution of the field quantum entropy and entanglement in a system of multi-mode coherent light field resonantly interacting with a two-level atom by de-generating the multi-photon process is studied by utilizing the Von Neumann re-duced entropy theory,and the analytical expressions of the quantum entropy of the multimode field and the numerical calculation results for three-mode field inter-acting with the atom are obtained. Our attention focuses on the discussion of the influences of the initial average photon number,the atomic distribution angle and the phase angle of the atom dipole on the evolution of the quantum field entropy and entanglement. The results obtained from the numerical calculation indicate that: the stronger the quantum field is,the weaker the entanglement between the quan-tum field and the atom will be,and when the field is strong enough,the two sub-systems may be in a disentangled state all the time; the quantum field entropy is strongly dependent on the atomic distribution angle,namely,the quantum field and the two-level atom are always in the entangled state,and are nearly stable at maximum entanglement after a short time of vibration; the larger the atomic dis-tribution angle is,the shorter the time for the field quantum entropy to evolve its maximum value is; the phase angles of the atom dipole almost have no influences on the entanglement between the quantum field and the two-level atom. Entangled states or pure states based on these properties of the field quantum entropy can be prepared.
Institute of Scientific and Technical Information of China (English)
LIU WangYun; YANG ZhiYong; AN YuYing
2008-01-01
The time evolution of the field quantum entropy and entanglement in a system of multi-mode coherent light field resonantly interacting with a two-level atom by de-generating the multi-photon process is studied by utilizing the Von Neumann re-duced entropy theory, and the analytical expressions of the quantum entropy of the multimode field and the numerical calculation results for three-mode field inter-acting with the atom are obtained. Our attention focuses on the discussion of the influences of the initial average photon number, the atomic distribution angle and the phase angle of the atom dipole on the evolution of the quantum field entropy and entanglement. The results obtained from the numerical calculation indicate that: the stronger the quantum field is, the weaker the entanglement between the quan-tum field and the atom will be, and when the field is strong enough, the two sub-systems may be in a disentangled state all the time; the quantum field entropy is strongly dependent on the atomic distribution angle, namely, the quantum field and the two-level atom are always in the entangled state, and are nearly stable at maximum entanglement after a short time of vibration; the larger the atomic dis-tribution angle is, the shorter the time for the field quantum entropy to evolve its maximum value is; the phase angles of the atom dipole almost have no influences on the entanglement between the quantum field and the two-level atom. Entangled states or pure states based on these properties of the field quantum entropy can be prepared.
Directory of Open Access Journals (Sweden)
Claudio F. M. Toledo
2015-01-01
Full Text Available This paper presents the synchronized and integrated two-level lot sizing and scheduling problem (SITLSP. This problem is found in beverage production, foundry, glass industry, and electrofused grains, where the production processes have usually two interdependent levels with sequence-dependent setups in each level. For instance, in the first level of soft drink production, raw materials are stored in tanks flowing to production lines in the second level. The amount and the time the raw materials and products have to be stored and produced should be determined. A synchronization problem occurs because the production in lines and the storage in tanks have to be compatible with each other throughout the time horizon. The SITLSP and its mathematical model are described in detail by this paper. The lack of similar models in the literature has led us to also propose a set of instances for the SITLSP, based on data provided by a soft drink company. Thus, a set of benchmark results for these problem instances are established using an exact method available in an optimization package. Moreover, results for two relaxations proved that the modeling methodology could be useful in real-world applications.
Qureshi, Muhammad Mohsin; Rehman, Hafeez Ur; Noh, Heung-Ryoul; Kim, Jin-Tae
2016-05-01
We have investigated ultra-narrow EIA spectral features with respect to variations of polarizations and powers of pump laser beam in a degenerate two-level system of the transition of 85 Rb D2 transition line. Polarizations of the probe laser beam in two separate experiments were fixed at right circular and horizontal linear polarizations, respectively while the polarizations of the pump lasers were varied from initial polarizations same as the probe laser beams to orthogonal to probe polarizations. One homemade laser combined with AOMs was used to the pump and probe laser beams instead of two different lasers to overcome broad linewidths of the homemade lasers. Theoretically, probe absorption coefficients have been calculated from optical Bloch equations of the degenerate two level system prepared by a pump laser beam. In the case of the circular polarization, EIA signal was obtained as expected theoretically although both pump and probe beams have same polarization. The EIA signal become smaller as power increases and polarizations of the pump and probe beams were same. When the polarization of the pump beam was linear polarization, maximum EIA signal was obtained theoretically and experimentally. Experimental EIA spectral shapes with respect to variations of the pump beam polarization shows similar trends as the theoretical results.
Stochastic models for atomic clocks
Barnes, J. A.; Jones, R. H.; Tryon, P. V.; Allan, D. W.
1983-01-01
For the atomic clocks used in the National Bureau of Standards Time Scales, an adequate model is the superposition of white FM, random walk FM, and linear frequency drift for times longer than about one minute. The model was tested on several clocks using maximum likelihood techniques for parameter estimation and the residuals were acceptably random. Conventional diagnostics indicate that additional model elements contribute no significant improvement to the model even at the expense of the added model complexity.
Nakatani, Masatoshi; Nobuhiro, Atsushi; Yokoshi, Nobuhiko; Ishihara, Hajime
2013-06-07
We theoretically investigate photoexcitation processes of a two-level molecular system coherently coupled with an antenna system having a significant dissipation. The auxiliary antenna enables the whole system to exhibit anomalous optical effects by controlling the coupling with the molecule. For example, in the weak excitation regime, the quantum interference yields a distinctive energy transparency through the antenna, which drastically reduces the energy dissipation. On the other hand, in the strong excitation regime, a population inversion of the two-level molecule appears due to the nonlinear effect. Both phenomena can be explained by regarding the antenna and molecule as one quantum-mechanically coupled system. Such an approach drives further research to exploit the full potential of the coupled systems.
Directory of Open Access Journals (Sweden)
Ahmet Mete Vural
2016-09-01
Full Text Available This paper presents the design details of a two-level space vector pulse width modulation algorithm in PSCAD that is able to generate pulses for three-phase two-level DC/AC converters with two different switching patterns. The presented FORTRAN code is generic and can be easily modified to meet many other kinds of space vector modulation strategies. The code is also editable for hardware programming. The new component is tested and verified by comparing its output as six gating signals with those of a similar component in MATLAB library. Moreover the component is used to generate digital signals for closed-loop control of STATCOM for reactive power compensation in PSCAD. This add-on can be an effective tool to give students better understanding of the space vector modulation algorithm for different control tasks in power electronics area, and can motivate them for learning.
A Quantum Model of Atoms (the Energy Levels of Atoms).
Rafie, Francois
2001-01-01
Discusses the model for all atoms which was developed on the same basis as Bohr's model for the hydrogen atom. Calculates the radii and the energies of the orbits. Demonstrates how the model obeys the de Broglie's hypothesis that the moving electron exhibits both wave and particle properties. (Author/ASK)
Abdalla, M. Sebawe; Khalil, E. M.; Obada, A. S.-F.
2017-01-01
In the present communication, we consider the problem of two quantum systems with the Kerr-like medium nonlinearity. The system is cast form of an interaction between two operators of the form su(1 , 1) Lie algebra and su(2) Lie algebra. We obtain the wave function via the evolution operator where we use the Heisenberg equations of motion to derive the constants of motion. We discuss the atomic inversion. It is found that the Kerr-like medium decreases the amplitude and increases the fluctuations. Also we consider different types of squeezing, it is shown that the entropy squeezing is pronounced in the second quadrature, but it shows a small amount in the first quadrature. For the variance squeezing, a small amount occurs in the presence of the Kerr-like medium. However, the normal squeezing occurs in the first quadrature where the squeezing is sensitive to both the Kerr-like medium parameter and the initial state. Furthermore, the degree of entanglement is examined through the linear entropy. It is shown that the function decreases besides rapid fluctuations. The correlation function displays nonclassical behavior in addition to an increase in the amplitude of the fluctuations.
"Electronium": A Quantum Atomic Teaching Model.
Budde, Marion; Niedderer, Hans; Scott, Philip; Leach, John
2002-01-01
Outlines an alternative atomic model to the probability model, the descriptive quantum atomic model Electronium. Discusses the way in which it is intended to support students in learning quantum-mechanical concepts. (Author/MM)
Optical resonance and two-level atoms
Allen, L
1987-01-01
""Coherent and lucid…a valuable summary of a subject to which [the authors] have made significant contributions by their own research."" - Contemporary PhysicsOffering an admirably clear account of the basic principles behind all quantum optical resonance phenomena, and hailed as a valuable contribution to the literature of nonlinear optics, this distinguished work provides graduate students and research physicists probing fields such as laser physics, quantum optics, nonlinear optics, quantum electronics, and resonance optics an ideal introduction to the study of the interaction of electroma
Squeezing effect of the cavity field in the two-atom Jay nes-Cummings model
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
Authors investigate the model that two two-level atoms in terac t with a single-mode cavity. The formulation of the time evolution operator for the two-atom Jaynes-Cummings model is presented by the bare-states approach. Besides, squeezing effect of the cavity field is studied and some novel feature s are obtained.
Photon statistical properties of the cavity field in the two-atom Jaynes-Cummings model
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
The model that two two-level atoms interact with a singel-mode cavity is studied. The exact solution of the time evolution operator for the two-atom Jaynes-Cummings model is presented by the bare-states approach. Furthermore, we investigate the dynamical properties of the photon statistics of the cavity field, and obtain a number of novel features.
Can atom-surface potential measurements test atomic structure models?
Lonij, Vincent P A; Klauss, Catherine E; Holmgren, William F; Cronin, Alexander D
2011-06-30
van der Waals (vdW) atom-surface potentials can be excellent benchmarks for atomic structure calculations. This is especially true if measurements are made with two different types of atoms interacting with the same surface sample. Here we show theoretically how ratios of vdW potential strengths (e.g., C₃(K)/C₃(Na)) depend sensitively on the properties of each atom, yet these ratios are relatively insensitive to properties of the surface. We discuss how C₃ ratios depend on atomic core electrons by using a two-oscillator model to represent the contribution from atomic valence electrons and core electrons separately. We explain why certain pairs of atoms are preferable to study for future experimental tests of atomic structure calculations. A well chosen pair of atoms (e.g., K and Na) will have a C₃ ratio that is insensitive to the permittivity of the surface, whereas a poorly chosen pair (e.g., K and He) will have a ratio of C₃ values that depends more strongly on the permittivity of the surface.
Rosário, Pedro; Núñez, José Carlos; Vallejo, Guilermo; Paiva, Olímpia; Valle, António; Fuentes, Sonia; Pinto, Ricardo
2014-01-01
In the framework of teacher's approaches to teaching, this study investigates the relationship between student-related variables (i.e., study time, class absence, domain knowledge, and homework completion), students' approaches to learning, and teachers' approaches to teaching using structural equation modeling (SEM) with two…
Rosário, Pedro; Núñez, José Carlos; Vallejo, Guilermo; Paiva, Olímpia; Valle, António; Fuentes, Sonia; Pinto, Ricardo
2014-01-01
In the framework of teacher's approaches to teaching, this study investigates the relationship between student-related variables (i.e., study time, class absence, domain knowledge, and homework completion), students' approaches to learning, and teachers' approaches to teaching using structural equation modeling (SEM) with two…
Two-Level Architecture Model for Web Applications Development%Web应用开发的两层体系结构建模
Institute of Scientific and Technical Information of China (English)
杨卫东; 施伯乐
2002-01-01
With the rapid development of Internet,the Web has evolved into a main platform for delivering all kinds of applications.The complexity of Web applications requires more systematic method and model to support it.This paper describes development process of Web applications,presents a two-level architecture model of Web applications and its modeling language(object-oriented modeling language-OOWML),which includes hypermedia model and data model.With the Object-Oriented concepts,this method uses object as an uniform modeling entity,provides high-level description of a Web application,supports modeling Web service entities at arbitrary levels of granularity,abstraction and reuse.OOWML is a textual language based on XML and independent of specific platform,supports design,implementation and maintenance ofr Web applications.
Quantum Rabi model in the Brillouin zone with ultracold atoms
Felicetti, Simone; Rico, Enrique; Sabin, Carlos; Ockenfels, Till; Koch, Johannes; Leder, Martin; Grossert, Christopher; Weitz, Martin; Solano, Enrique
2017-01-01
The quantum Rabi model describes the interaction between a two-level quantum system and a single bosonic mode. We propose a method to perform a quantum simulation of the quantum Rabi model, introducing an implementation of the two-level system provided by the occupation of Bloch bands in the first Brillouin zone by ultracold atoms in tailored optical lattices. The effective qubit interacts with a quantum harmonic oscillator implemented in an optical dipole trap. Our realistic proposal allows one to experimentally investigate the quantum Rabi model for extreme parameter regimes, which are not achievable with natural light-matter interactions. When the simulated wave function exceeds the validity region of the simulation, we identify a generalized version of the quantum Rabi model in a periodic phase space.
Pedersen, Rune
2017-01-01
This is a project proposal derived from an urge to re-define the governance of ICT in healthcare towards regional and national standardization of the patient pathways. The focus is on a two-levelled approach for governing EPR systems where the clinicians' model structured variables and patient pathways. The overall goal is a patient centric EPR portfolio. This paper define and enlighten the need for establishing the socio- technical architect role necessary to obtain the capabilities of a modern structured EPR system. Clinicians are not capable to moderate between the technical and the clinical.
Mahata, Puspita; Mahata, Gour Chandra; Kumar De, Sujit
2017-06-01
Traditional supply chain inventory modes with trade credit usually only assumed that the up-stream suppliers offered the down-stream retailers a fixed credit period. However, in practice the retailers will also provide a credit period to customers to promote the market competition. In this paper, we formulate an optimal supply chain inventory model under two levels of trade credit policy with default risk consideration. Here, the demand is assumed to be credit-sensitive and increasing function of time. The major objective is to determine the retailer's optimal credit period and cycle time such that the total profit per unit time is maximized. The existence and uniqueness of the optimal solution to the presented model are examined, and an easy method is also shown to find the optimal inventory policies of the considered problem. Finally, numerical examples and sensitive analysis are presented to illustrate the developed model and to provide some managerial insights.
Nagaoka's atomic model and hyperfine interactions.
Inamura, Takashi T
2016-01-01
The prevailing view of Nagaoka's "Saturnian" atom is so misleading that today many people have an erroneous picture of Nagaoka's vision. They believe it to be a system involving a 'giant core' with electrons circulating just outside. Actually, though, in view of the Coulomb potential related to the atomic nucleus, Nagaoka's model is exactly the same as Rutherford's. This is true of the Bohr atom, too. To give proper credit, Nagaoka should be remembered together with Rutherford and Bohr in the history of the atomic model. It is also pointed out that Nagaoka was a pioneer of understanding hyperfine interactions in order to study nuclear structure.
Paradis, D; Mény, C; Gromov, V
2011-01-01
In a previous paper we proposed a new model for the emission by amorphous astronomical dust grains, based on solid-state physics. The model uses a description of the Disordered Charge Distribution (DCD) combined with the presence of Two-Level Systems (TLS) defects in the amorphous solid composing the grains. The goal of this paper is to confront this new model to astronomical observations of different Galactic environments in the FIR/submm, in order to derive a set of canonical model parameters to be used as a Galactic reference to be compared to in future Galactic and extragalactic studies. We confront the TLS model with existing astronomical data. We consider the average emission spectrum at high latitudes in our Galaxy as measured with FIRAS and WMAP, as well as the emission from Galactic compact sources observed with Archeops, for which an inverse relationship between the dust temperature and the emissivity spectral index has been evidenced. We show that, unlike models previously proposed which often invo...
Quintana, Daniel S; Alvares, Gail A; Hickie, Ian B; Guastella, Adam J
2015-02-01
Accumulating evidence demonstrates the important role of oxytocin (OT) in the modulation of social cognition and behavior. This has led many to suggest that the intranasal administration of OT may benefit psychiatric disorders characterized by social dysfunction, such as autism spectrum disorders and schizophrenia. Here, we review nasal anatomy and OT pathways to central and peripheral destinations, along with the impact of OT delivery to these destinations on social behavior and cognition. The primary goal of this review is to describe how these identified pathways may contribute to mechanisms of OT action on social cognition and behavior (that is, modulation of social information processing, anxiolytic effects, increases in approach-behaviors). We propose a two-level model involving three pathways to account for responses observed in both social cognition and behavior after intranasal OT administration and suggest avenues for future research to advance this research field.
Wang, J.-T.; Gates, W. L.; Kim, J.-W.
1984-01-01
A three-year simulation which prescribes seasonally varying solar radiation and sea surface temperature is the basis of the present study of the horizontal structure of the balances of kinetic and total energy simulated by Oregon State University's two-level atmospheric general circulation model. Mechanisms responsible for the local energy changes are identified, and the energy balance requirement's fulfilment is examined. In January, the vertical integral of the total energy shows large amounts of external heating over the North Pacific and Atlantic, together with cooling over most of the land area of the Northern Hemisphere. In July, an overall seasonal reversal is found. Both seasons are also characterized by strong energy flux divergence in the tropics, in association with the poleward transport of heat and momentum.
Paradis, D.; Bernard, J.-P.; Mény, C.; Gromov, V.
2011-10-01
Aims: In a previous paper we proposed a new model for the emission by amorphous astronomical dust grains, based on solid-state physics. The model uses a description of the disordered charge distribution (DCD) combined with the presence of two-level systems (TLS) defects in the amorphous solid composing the grains. The goal of this paper is to compare this new model to astronomical observations of different Galactic environments in the far-infrared/submillimeter, in order to derive a set of canonical model parameters to be used as a Galactic reference to be compared to in future Galactic and extragalactic studies. Methods: We compare the TLS model with existing astronomical data. We consider the average emission spectrum at high latitudes in our Galaxy as measured with FIRAS and WMAP, as well as the emission from Galactic compact sources observed with the Archeops balloon experiment, for which an inverse relationship between the dust temperature and the emissivity spectral index has been shown. Results: We show that, unlike models previously proposed that often invoke two dust components at different temperatures, the TLS model successfully reproduces both the shape of the Galactic spectral energy distribution and its evolution with temperature as observed in the Archeops data. The best TLS model parameters indicate a charge coherence length of ≃13 nm and other model parameters in broad agreement with expectations from laboratory studies of dust analogs. We conclude that the millimeter excess emission, which is often attributed to the presence of very cold dust in the diffuse ISM, is very likely caused solely by TLS emission in disordered amorphous dust grains. We discuss the implications of the new model, in terms of mass determinations from millimeter continuum observations and the expected variations in the emissivity spectral index with wavelength and dust temperature. The implications for analyzing the Herschel and Planck satellite data are discussed. Table 5
Modeling Atom Probe Tomography: A review
Energy Technology Data Exchange (ETDEWEB)
Vurpillot, F., E-mail: francois.vurpillot@univ-rouen.fr [Groupe de Physique des Matériaux, UMR CNRS 6634, Université de Rouen, Saint Etienne du Rouvray 76801 (France); Oberdorfer, C. [Institut für Materialwissenschaft, Lehrstuhl für Materialphysik, Universität Stuttgart, Heisenbergstr. 3, 70569 Stuttgart (Germany)
2015-12-15
Improving both the precision and the accuracy of Atom Probe Tomography reconstruction requires a correct understanding of the imaging process. In this aim, numerical modeling approaches have been developed for 15 years. The injected ingredients of these modeling tools are related to the basic physic of the field evaporation mechanism. The interplay between the sample nature and structure of the analyzed sample and the reconstructed image artefacts have pushed to gradually improve and make the model more and more sophisticated. This paper reviews the evolution of the modeling approach in Atom Probe Tomography and presents some future potential directions in order to improve the method. - Highlights: • The basics of field evaporation. • The main aspects of Atom Probe Tomography modeling. • The intrinsic limitations of the current method and future potential directions to improve the understanding of tip to image ion projection.
Directory of Open Access Journals (Sweden)
Sunil Kumar
2015-12-01
Full Text Available The present study investigated the inventory model for a retailer under two levels of trade credit to reflect the supply chain management. Supplier offers trade credit period of M to the retailer while in turn retailer provides a trade credit period of N to his/her customers. The supplier is willing to provide the retailer a full trade credit period for payments and the retailer offers the partial trade credit period to his/her customers. Here, selling items are considered as perishable items such as fruits, fresh fishes, gasoline, photographic films, etc. so that its potential worth decreases. It is assumed that decay in potential worth of items can be increased by using preservation technology. The demand is considered as the function of selling price and trade credit. Ordering cost can be reducing due to learning by doing phenomenon. By applying convex fractional programming results, we obtain necessary and sufficient conditions of an optimal solution. Some theorems are developed to determine retailer’s optimal ordering policies and numerical examples are given to illustrate these theorems. In addition, some managerial insights from the numerical examples are also concluded.
Students' Mental Models of Atomic Spectra
Körhasan, Nilüfer Didis; Wang, Lu
2016-01-01
Mental modeling, which is a theory about knowledge organization, has been recently studied by science educators to examine students' understanding of scientific concepts. This qualitative study investigates undergraduate students' mental models of atomic spectra. Nine second-year physics students, who have already taken the basic chemistry and…
Atomic model of liquid pure Fe
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
Using a θ-θX-ray diffractometer, the liquid structure of pure Fewas investigated and the diffraction intensity, structure factor, pair distribution function as well as the coordination number and atomic distance were obtained. The experimental results showed that there was also a pre-peak on the curve of the structure factor of liquid pure Fe. The pre-peak is a mark of medium-range order in melts. According to the characteristics of pre-peak, an atomic model of liquid pure Fe is constructed, namely, the structure of liquid pure Fe is a combination of clusters consisting of bcc cells with shared vertexes and other atoms with random dense atom distribution.
Contemporary models of the atomic nucleus
Nemirovskii, P E
2013-01-01
Contemporary Models of the Atomic Nucleus discusses nuclear structure and properties, expounding contemporary theoretical concepts of the low-energy nuclear processes underlying in nuclear models. This book focuses on subjects such as the optical nuclear model, unified or collective model, and deuteron stripping reaction. Other topics discussed include the basic nuclear properties; shell model; theoretical analysis of the shell model; and radiative transitions and alpha-decay. The deuteron theory and the liquid drop nuclear model with its application to fission theory are also mentioned, but o
Jaynes-Cummings model with a collective atomic mode
Zheng, Shi-Biao
2012-01-01
We study the dynamics of a single control atom and an atomic sample interacting with a nonresonant cavity mode. The control atom is driven by an auxiliary classical field. Under certain conditions, the coherent energy exchange between the control atom and the atomic sample induced by the cavity mode is described by the Jaynes-Cummings model. The idea provides a possibility for quantum-state engineering and reconstruction for collective atomic modes.
Institute of Scientific and Technical Information of China (English)
王中结; 陆同兴; 路轶群
2001-01-01
In this paper the model of two-level atomic momentum spread in amplitude- and phase-modulated standing light wave was investigated. this is a nonlinear quantum pendulum driven by a time-dependent perterbation with two frequencies. This system shows chaotic behaviour in the classical limit. The system exists the characteristic of dynamical localization for the same parameters as that in the classical model correspoinding to it. Localization length of the system with two incommensurate perturbing frequency is much larger than that of the system with one perturbing frequency.%分析了二能级原子在振幅相位调制驻波场作用下动量扩散模型，这是一个双频参数激励的非线性量子单摆模型。这个系统在经典极限下表现混沌行为，在相同参数条件下，这个系统具有动力学局域特征，具有两个不可约频率扰动的系统的局域长度要比单个频率扰动时大得多。
Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.
1992-01-01
The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.
Collective polaritonic modes in an array of two-level quantum emitters coupled to optical nanofiber
Kornovan, D F; Petrov, M I
2016-01-01
In this paper we develop a microscopic analysis of the light scattering on a periodic two-level atomic array coupled to an optical nanofiber. We extend the scattering matrix approach for two-level system interaction with nanofiber fundamental waveguiding mode HE_{11}, that allows us modeling the scattering spectra. We support these results considering the dispersion of the polaritonic states formed by the superposition of the fundamental mode of light HE_{11} and the atomic chain states. To illustrate our approach we start with considering a simple model of light scattering over atomic array in the free space. We discuss the Bragg diffraction at the atomic array and show that the scattering spectrum is defined by the non-symmetric coupling of two-level system with nanofiber and vacuum modes. The proposed method allows considering two-level systems interaction with full account for dipole-dipole interaction both via near fields and long-range interaction owing to nanofiber mode coupling.
Atom-Role-Based Access Control Model
Cai, Weihong; Huang, Richeng; Hou, Xiaoli; Wei, Gang; Xiao, Shui; Chen, Yindong
Role-based access control (RBAC) model has been widely recognized as an efficient access control model and becomes a hot research topic of information security at present. However, in the large-scale enterprise application environments, the traditional RBAC model based on the role hierarchy has the following deficiencies: Firstly, it is unable to reflect the role relationships in complicated cases effectively, which does not accord with practical applications. Secondly, the senior role unconditionally inherits all permissions of the junior role, thus if a user is under the supervisor role, he may accumulate all permissions, and this easily causes the abuse of permission and violates the least privilege principle, which is one of the main security principles. To deal with these problems, we, after analyzing permission types and role relationships, proposed the concept of atom role and built an atom-role-based access control model, called ATRBAC, by dividing the permission set of each regular role based on inheritance path relationships. Through the application-specific analysis, this model can well meet the access control requirements.
Cipolla, Laura; Ferrari, Lia A.
2016-01-01
A hands-on approach to introduce the chemical elements and the atomic structure to elementary/middle school students is described. The proposed classroom activity presents Bohr models of atoms using common and inexpensive materials, such as nested plastic balls, colored modeling clay, and small-sized pasta (or small plastic beads).
Cipolla, Laura; Ferrari, Lia A.
2016-01-01
A hands-on approach to introduce the chemical elements and the atomic structure to elementary/middle school students is described. The proposed classroom activity presents Bohr models of atoms using common and inexpensive materials, such as nested plastic balls, colored modeling clay, and small-sized pasta (or small plastic beads).
Making It Visual: Creating a Model of the Atom
Pringle, Rose M.
2004-01-01
This article describes a lesson in which students construct Bohr's planetary model of the atom. Niels Bohr's atomic model provides a framework for discussing with middle and high school students the historical development of our understanding of the structure of the atom. The model constructed in this activity will enable students to visualize the…
Computer Model Of Fragmentation Of Atomic Nuclei
Wilson, John W.; Townsend, Lawrence W.; Tripathi, Ram K.; Norbury, John W.; KHAN FERDOUS; Badavi, Francis F.
1995-01-01
High Charge and Energy Semiempirical Nuclear Fragmentation Model (HZEFRG1) computer program developed to be computationally efficient, user-friendly, physics-based program for generating data bases on fragmentation of atomic nuclei. Data bases generated used in calculations pertaining to such radiation-transport applications as shielding against radiation in outer space, radiation dosimetry in outer space, cancer therapy in laboratories with beams of heavy ions, and simulation studies for designing detectors for experiments in nuclear physics. Provides cross sections for production of individual elements and isotopes in breakups of high-energy heavy ions by combined nuclear and Coulomb fields of interacting nuclei. Written in ANSI FORTRAN 77.
Institute of Scientific and Technical Information of China (English)
李春先; 方卯发; 等
2003-01-01
We study the squeezing for a two-level atom in the Jaynes-Cumings model with intensity-dependent coupling using quantum information entropy,and examine the influences of the initial state of the system on the squeezed component number and direction of the information entropy squeezing.Our results show that,the squeezed component number depends on the atomic initial distribution angle,while the squeezed direction is determined by both the phases of the atom and the field for the information entropy squeezing.Quantum information entropy is shown to be a remarkable precision measure for atomic squeezing.
Calculation of Al-Zn diagram from central atoms model
Institute of Scientific and Technical Information of China (English)
无
1999-01-01
A slightly modified central atoms model was proposed. The probabilities of various clusters with the central atoms and their nearest neighboring shells can be calculated neglecting the assumption of the param eter of energy in the central atoms model in proportion to the number of other atoms i (referred with the central atom). A parameter Pα is proposed in this model, which equals to reciprocal of activity coefficient of a component, therefore, the new model can be understood easily. By this model, the Al-Zn phase diagram and its thermodynamic properties were calculated, the results coincide with the experimental data.
Harmonic oscillator model for the helium atom
Carlsen, Martin
2015-01-01
A harmonic oscillator model in four dimensions is presented for the helium atom to estimate the distance to the inner and outer electron from the nucleus, the angle between electrons and the energy levels. The method is algebraic and is not based on the choice of correct trial wave function. Three harmonic oscillators and thus three quantum numbers are sufficient to describe the two-electron system. We derive a simple formula for the energy in the general case and in the special case of the Wannier Ridge. For a set of quantum numbers the distance to the electrons and the angle between the electrons are uniquely determined as the intersection between three surfaces. We show that the excited states converge either towards ionization thresholds or towards extreme parallel or antiparallel states and provide an estimate of the ground state energy.
Atomic force microscopy of model lipid membranes.
Morandat, Sandrine; Azouzi, Slim; Beauvais, Estelle; Mastouri, Amira; El Kirat, Karim
2013-02-01
Supported lipid bilayers (SLBs) are biomimetic model systems that are now widely used to address the biophysical and biochemical properties of biological membranes. Two main methods are usually employed to form SLBs: the transfer of two successive monolayers by Langmuir-Blodgett or Langmuir-Schaefer techniques, and the fusion of preformed lipid vesicles. The transfer of lipid films on flat solid substrates offers the possibility to apply a wide range of surface analytical techniques that are very sensitive. Among them, atomic force microscopy (AFM) has opened new opportunities for determining the nanoscale organization of SLBs under physiological conditions. In this review, we first focus on the different protocols generally employed to prepare SLBs. Then, we describe AFM studies on the nanoscale lateral organization and mechanical properties of SLBs. Lastly, we survey recent developments in the AFM monitoring of bilayer alteration, remodeling, or digestion, by incubation with exogenous agents such as drugs, proteins, peptides, and nanoparticles.
Operation of the computer model for microenvironment atomic oxygen exposure
Bourassa, R. J.; Gillis, J. R.; Gruenbaum, P. E.
1995-01-01
A computer model for microenvironment atomic oxygen exposure has been developed to extend atomic oxygen modeling capability to include shadowing and reflections. The model uses average exposure conditions established by the direct exposure model and extends the application of these conditions to treat surfaces of arbitrary shape and orientation.
Early Atomic Models - From Mechanical to Quantum (1904-1913)
Baily, Charles
2012-01-01
A complete history of early atomic models would fill volumes, but a reasonably coherent tale of the path from mechanical atoms to the quantum can be told by focusing on the relevant work of three great contributors to atomic physics, in the critically important years between 1904 and 1913: J. J. Thomson, Ernest Rutherford and Niels Bohr. We first examine the origins of Thomson's mechanical atomic models, from his ethereal vortex atoms in the early 1880's, to the myriad "corpuscular" atoms he proposed following the discovery of the electron in 1897. Beyond predictions for the periodicity of the elements, the application of Thomson's atoms to problems in scattering and absorption led to quantitative predictions that were confirmed by experiments with high-velocity electrons traversing thin sheets of metal. Still, the much more massive and energetic {\\alpha}-particles being studied by Rutherford were better suited for exploring the interior of the atom, and careful measurements on the angular dependence of their...
An atomic model for neutral and singly ionized uranium
Maceda, E. L.; Miley, G. H.
1979-01-01
A model for the atomic levels above ground state in neutral, U(0), and singly ionized, U(+), uranium is described based on identified atomic transitions. Some 168 states in U(0) and 95 in U(+) are found. A total of 1581 atomic transitions are used to complete this process. Also discussed are the atomic inverse lifetimes and line widths for the radiative transitions as well as the electron collisional cross sections.
Bertin, E.; Bonville, P.; Bouchaud, J.-P.; Hodges, J. A.; Sanchez, J. P.; Vulliet, P.
2002-06-01
Using 155Gd Mössbauer spectroscopy down to 27 mK, we show that, in the geometrically frustrated pyrochlore Gd2Sn2O7, the Gd3+ hyperfine levels are populated out of equilibrium. From this, we deduce that the hyperfine field, and the correlated Gd3+ moments which produce this field, continue to fluctuate as T|--> 0. With a model of a spin 1/2 system experiencing a magnetic field which reverses randomly in time, we obtain an analytical expression for the steady state probability distribution of the level populations. This distribution is a simple function of the ratio of the nuclear spin relaxation time to the average electronic spin-flip time. In Gd2Sn2O7, we find the two time scales are of the same order of magnitude. We discuss the mechanism giving rise to the nuclear spin relaxation and the influence of the electronic spin fluctuations on the hyperfine specific heat. The corresponding low temperature measurements in Gd2Ti2O7 are presented and discussed.
Effect of energetic oxygen atoms on neutral density models.
Rohrbaugh, R. P.; Nisbet, J. S.
1973-01-01
The dissociative recombination of O2(+) and NO(+) in the F region results in the production of atomic oxygen and atomic nitrogen with substantially greater kinetic energy than the ambient atoms. In the exosphere these energetic atoms have long free paths. They can ascend to altitudes of several thousand kilometers and can travel horizontally to distances of the order of the earth's radius. The distribution of energetic oxygen atoms is derived by means of models of the ion and neutral densities for quiet and disturbed solar conditions. A distribution technique is used to study the motion of the atoms in the collision-dominated region. Ballistic trajectories are calculated in the spherical gravitational field of the earth. The present calculations show that the number densities of energetic oxygen atoms predominate over the ambient atomic oxygen densities above 1000 km under quiet solar conditions and above 1600 km under disturbed solar conditions.
Institute of Scientific and Technical Information of China (English)
刘洪毓
2007-01-01
Atoms(原子)are all around us.They are something like the bricks (砖块)of which everything is made. The size of an atom is very,very small.In just one grain of salt are held millions of atoms. Atoms are very important.The way one object acts depends on what
INFERNO - A better model of atoms in dense plasmas
Liberman, D. A.
1982-03-01
A self-consistent field model of atoms in dense plasmas has been devised and incorporated in a computer program. In the model there is a uniform positive charge distribution with a hole in it and at the center of the hole an atomic nucleus. There are electrons, in both bound and continuum states, in sufficient number to form an electrically neutral system. The Dirac equation is used so that high Z atoms can be dealt with. A finite temperature is assumed, and a mean field (average atom) approximation is used in statistical averages. Applications have been made to equations of states and to photoabsorption.
The Quantum Atomic Model "Electronium": A Successful Teaching Tool.
Budde, Marion; Niedderer, Hans; Scott, Philip; Leach, John
2002-01-01
Focuses on the quantum atomic model Electronium. Outlines the Bremen teaching approach in which this model is used, and analyzes the learning of two students as they progress through the teaching unit. (Author/MM)
Ab initio calculations and modelling of atomic cluster structure
DEFF Research Database (Denmark)
Solov'yov, Ilia; Lyalin, Andrey G.; Greiner, Walter
2004-01-01
framework for modelling the fusion process of noble gas clusters is presented. We report the striking correspondence of the peaks in the experimentally measured abundance mass spectra with the peaks in the size-dependence of the second derivative of the binding energy per atom calculated for the chain...... of the noble gas clusters up to 150 atoms....
Project Physics Tests 5, Models of the Atom.
Harvard Univ., Cambridge, MA. Harvard Project Physics.
Test items relating to Project Physics Unit 5 are presented in this booklet. Included are 70 multiple-choice and 23 problem-and-essay questions. Concepts of atomic model are examined on aspects of relativistic corrections, electron emission, photoelectric effects, Compton effect, quantum theories, electrolysis experiments, atomic number and mass,…
100th anniversary of Bohr's model of the atom.
Schwarz, W H Eugen
2013-11-18
In the fall of 1913 Niels Bohr formulated his atomic models at the age of 27. This Essay traces Bohr's fundamental reasoning regarding atomic structure and spectra, the periodic table of the elements, and chemical bonding. His enduring insights and superseded suppositions are also discussed.
Analytic Solutions of Three-Level Dressed-Atom Model
Institute of Scientific and Technical Information of China (English)
WANG Zheng-Ling; YIN Jian-Ping
2004-01-01
On the basis of the dressed-atom model, the general analytic expressions for the eigenenergies, eigenstates and their optical potentials of the A-configuration three-level atom system are derived and analysed. From the calculation of dipole matrix element of different dressed states, we obtain the spontaneous-emission rates in the dressed-atom picture. We find that our general expressions of optical potentials for the three-level dressed atom can be reduced to the same as ones in previous references under the approximation of a small saturation parameter. We also analyse the dependences of the optical potentials of a three-level 85Rb atom on the laser detuning and the dependences of spontaneous-emission rates on the radial position in the dark hollow beam, and discuss the probability (population) evolutions of dressed-atomic eigenstates in three levels in the hollow beam.
Berry phase in a generalized nonlinear two-level system
Institute of Scientific and Technical Information of China (English)
Liu Ji-Bing; Li Jia-Hua; Song Pei-Jun; Li Wei-Bin
2008-01-01
In this paper,we investigate the behaviour of the geometric phase of a more generalized nonlinear system composed of an effective two-level system interacting with a single-mode quantized cavity field.Both the field nonlinearity and the atom-field coupling nonlinearity are considered.We find that the geometric phase depends on whether the index k is an odd number or an even number in the resonant case.In addition,we also find that the geometric phase may be easily observed when the field nonlinearity is not considered.The fractional statistical phenomenon appears in this system if the strong nonlinear atom-field coupling is considered.We have also investigated the geometric phase of an effective two-level system interacting with a two-mode quantized cavity field.
Woo Kim, Hyun; Rhee, Young Min
2012-07-30
Recently, many polarizable force fields have been devised to describe induction effects between molecules. In popular polarizable models based on induced dipole moments, atomic polarizabilities are the essential parameters and should be derived carefully. Here, we present a parameterization scheme for atomic polarizabilities using a minimization target function containing both molecular and atomic information. The main idea is to adopt reference data only from quantum chemical calculations, to perform atomic polarizability parameterizations even when relevant experimental data are scarce as in the case of electronically excited molecules. Specifically, our scheme assigns the atomic polarizabilities of any given molecule in such a way that its molecular polarizability tensor is well reproduced. We show that our scheme successfully works for various molecules in mimicking dipole responses not only in ground states but also in valence excited states. The electrostatic potential around a molecule with an externally perturbing nearby charge also exhibits a near-quantitative agreement with the reference data from quantum chemical calculations. The limitation of the model with isotropic atoms is also discussed to examine the scope of its applicability.
A liquid drop model for embedded atom method cluster energies
Finley, C. W.; Abel, P. B.; Ferrante, J.
1996-01-01
Minimum energy configurations for homonuclear clusters containing from two to twenty-two atoms of six metals, Ag, Au, Cu, Ni, Pd, and Pt have been calculated using the Embedded Atom Method (EAM). The average energy per atom as a function of cluster size has been fit to a liquid drop model, giving estimates of the surface and curvature energies. The liquid drop model gives a good representation of the relationship between average energy and cluster size. As a test the resulting surface energies are compared to EAM surface energy calculations for various low-index crystal faces with reasonable agreement.
Muller, Christophe; Marcou, Gilles; Horvath, Dragos; Aires-de-Sousa, João; Varnek, Alexandre
2012-12-21
Machine learning (SVM and JRip rule learner) methods have been used in conjunction with the Condensed Graph of Reaction (CGR) approach to identify errors in the atom-to-atom mapping of chemical reactions produced by an automated mapping tool by ChemAxon. The modeling has been performed on the three first enzymatic classes of metabolic reactions from the KEGG database. Each reaction has been converted into a CGR representing a pseudomolecule with conventional (single, double, aromatic, etc.) bonds and dynamic bonds characterizing chemical transformations. The ChemAxon tool was used to automatically detect the matching atom pairs in reagents and products. These automated mappings were analyzed by the human expert and classified as "correct" or "wrong". ISIDA fragment descriptors generated for CGRs for both correct and wrong mappings were used as attributes in machine learning. The learned models have been validated in n-fold cross-validation on the training set followed by a challenge to detect correct and wrong mappings within an external test set of reactions, never used for learning. Results show that both SVM and JRip models detect most of the wrongly mapped reactions. We believe that this approach could be used to identify erroneous atom-to-atom mapping performed by any automated algorithm.
Toward an anisotropic atom-atom model for the crystalline phases of the molecular S8 compound
Pastorino, C.; Gamba, Z.
2000-01-01
We analize two anisotropic atom-atom models used to describe the crystalline alpha,beta and gamma phases of S8 crystals, the most stable compound of elemental sulfur in solid phases, at ambient pressure and T
Institute of Scientific and Technical Information of China (English)
田文娟; 钱伟懿
2014-01-01
在模糊环境下，考虑产品采购价随时间指数增长和两阶段存货影响销售，建立了一个价格增长和两阶段存货影响销售率的EOQ（ Economic Order Quantity ）模型。最后通过数值例子验证所建立的模糊EOQ模型的有效性。%A fuzzy EOQ model is generated under fuzzy environment for the purchase price increasing expo -nentially with time and two -level stock-dependent selling rate .Finally, a numerical example is presented to illustrate the effectiveness of algorithm .
Two-Level Semantics and Abstract Interpretation
DEFF Research Database (Denmark)
Nielson, Flemming
1989-01-01
Two-level semantics is a variant of Scott/Strachey denotational semantics in which the concept of binding time is treated explicitly. This is done by formally distinguishing between those computations that take place at run-time and those that take place at compile-time. Abstract interpretation...... unique flavour is the insistence on formal proofs of correctness and the methods used to establish these. This paper develops a theory of abstract interpretation for two-level denotational definitions. There are three ingredients in this. First a framework for proving the correctness of analyses...
Alpha-cluster model of atomic nuclei
Energy Technology Data Exchange (ETDEWEB)
Sosin, Zbigniew; Kallunkathariyil, Jinesh [Jagiellonian University, M. Smoluchowski Institute of Physics, Krakow (Poland); Blocki, Jan [NCBJ, Theoretical Physics Division (BP2), Swierk (Poland); Lukasik, Jerzy; Pawlowski, Piotr [IFJ PAN, Krakow (Poland)
2016-05-15
The description of a nuclear system in its ground state and at low excitations based on the equation of state (EoS) around normal density is presented. In the expansion of the EoS around the saturation point, additional spin polarization terms are taken into account. These terms, together with the standard symmetry term, are responsible for the appearance of the α-like clusters in the ground-state configurations of the N=Z even-even nuclei. At the nuclear surface these clusters can be identified as alpha particles. A correction for the surface effects is introduced for atomic nuclei. Taking into account an additional interaction between clusters the binding energies and sizes of the considered nuclei are very accurately described. The limits of the EoS parameters are established from the properties of the α, {sup 3}He and t particles. (orig.)
Nagaoka’s atomic model and hyperfine interactions
INAMURA, Takashi T.
2016-01-01
The prevailing view of Nagaoka’s “Saturnian” atom is so misleading that today many people have an erroneous picture of Nagaoka’s vision. They believe it to be a system involving a ‘giant core’ with electrons circulating just outside. Actually, though, in view of the Coulomb potential related to the atomic nucleus, Nagaoka’s model is exactly the same as Rutherford’s. This is true of the Bohr atom, too. To give proper credit, Nagaoka should be remembered together with Rutherford and Bohr in the history of the atomic model. It is also pointed out that Nagaoka was a pioneer of understanding hyperfine interactions in order to study nuclear structure. PMID:27063182
Detecting Clusters in Atom Probe Data with Gaussian Mixture Models.
Zelenty, Jennifer; Dahl, Andrew; Hyde, Jonathan; Smith, George D W; Moody, Michael P
2017-04-01
Accurately identifying and extracting clusters from atom probe tomography (APT) reconstructions is extremely challenging, yet critical to many applications. Currently, the most prevalent approach to detect clusters is the maximum separation method, a heuristic that relies heavily upon parameters manually chosen by the user. In this work, a new clustering algorithm, Gaussian mixture model Expectation Maximization Algorithm (GEMA), was developed. GEMA utilizes a Gaussian mixture model to probabilistically distinguish clusters from random fluctuations in the matrix. This machine learning approach maximizes the data likelihood via expectation maximization: given atomic positions, the algorithm learns the position, size, and width of each cluster. A key advantage of GEMA is that atoms are probabilistically assigned to clusters, thus reflecting scientifically meaningful uncertainty regarding atoms located near precipitate/matrix interfaces. GEMA outperforms the maximum separation method in cluster detection accuracy when applied to several realistically simulated data sets. Lastly, GEMA was successfully applied to real APT data.
Expectations of two-level telegraph noise
Fern, J
2006-01-01
We find expectation values of functions of time integrated two-level telegraph noise. Expectation values of this noise are evaluated under simple control pulses. Both the Gaussian limit and $1/f$ noise are considered. We apply the results to a specific superconducting quantum computing example, which illustrates the use of this technique for calculating error probabilities.
An extension of dynamic droplet deformation models to secondary atomization
Bartz, F.O.; Schmehl, R.; Koch, R.; Bauer, H.J.
2010-01-01
A detailed model for secondary atomization of liquid droplets by aerodynamic forces is presented. As an empirical extension of dynamic droplet deformation models, it accounts for temporal variations of the relative velocity between droplet and gas phase during the deformation and breakup process and
Two-Level Semantics and Abstract Interpretation
DEFF Research Database (Denmark)
Nielson, Flemming
1989-01-01
Two-level semantics is a variant of Scott/Strachey denotational semantics in which the concept of binding time is treated explicitly. This is done by formally distinguishing between those computations that take place at run-time and those that take place at compile-time. Abstract interpretation...... is concerned with the (preferably automatic) analysis of programs. The main purpose of these analyses is to find information that may assist in the efficient implementation of the programs. Abstract interpretation is thus related to data flow analysis, partial evaluation and other program analysis methods. Its...... unique flavour is the insistence on formal proofs of correctness and the methods used to establish these. This paper develops a theory of abstract interpretation for two-level denotational definitions. There are three ingredients in this. First a framework for proving the correctness of analyses...
Hirshfeld atom refinement for modelling strong hydrogen bonds.
Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A; Edwards, Alison J; Dominiak, Paulina M; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon
2014-09-01
High-resolution low-temperature synchrotron X-ray diffraction data of the salt L-phenylalaninium hydrogen maleate are used to test the new automated iterative Hirshfeld atom refinement (HAR) procedure for the modelling of strong hydrogen bonds. The HAR models used present the first examples of Z' > 1 treatments in the framework of wavefunction-based refinement methods. L-Phenylalaninium hydrogen maleate exhibits several hydrogen bonds in its crystal structure, of which the shortest and the most challenging to model is the O-H...O intramolecular hydrogen bond present in the hydrogen maleate anion (O...O distance is about 2.41 Å). In particular, the reconstruction of the electron density in the hydrogen maleate moiety and the determination of hydrogen-atom properties [positions, bond distances and anisotropic displacement parameters (ADPs)] are the focus of the study. For comparison to the HAR results, different spherical (independent atom model, IAM) and aspherical (free multipole model, MM; transferable aspherical atom model, TAAM) X-ray refinement techniques as well as results from a low-temperature neutron-diffraction experiment are employed. Hydrogen-atom ADPs are furthermore compared to those derived from a TLS/rigid-body (SHADE) treatment of the X-ray structures. The reference neutron-diffraction experiment reveals a truly symmetric hydrogen bond in the hydrogen maleate anion. Only with HAR is it possible to freely refine hydrogen-atom positions and ADPs from the X-ray data, which leads to the best electron-density model and the closest agreement with the structural parameters derived from the neutron-diffraction experiment, e.g. the symmetric hydrogen position can be reproduced. The multipole-based refinement techniques (MM and TAAM) yield slightly asymmetric positions, whereas the IAM yields a significantly asymmetric position.
Physically representative atomistic modeling of atomic-scale friction
Dong, Yalin
Nanotribology is a research field to study friction, adhesion, wear and lubrication occurred between two sliding interfaces at nano scale. This study is motivated by the demanding need of miniaturization mechanical components in Micro Electro Mechanical Systems (MEMS), improvement of durability in magnetic storage system, and other industrial applications. Overcoming tribological failure and finding ways to control friction at small scale have become keys to commercialize MEMS with sliding components as well as to stimulate the technological innovation associated with the development of MEMS. In addition to the industrial applications, such research is also scientifically fascinating because it opens a door to understand macroscopic friction from the most bottom atomic level, and therefore serves as a bridge between science and engineering. This thesis focuses on solid/solid atomic friction and its associated energy dissipation through theoretical analysis, atomistic simulation, transition state theory, and close collaboration with experimentalists. Reduced-order models have many advantages for its simplification and capacity to simulating long-time event. We will apply Prandtl-Tomlinson models and their extensions to interpret dry atomic-scale friction. We begin with the fundamental equations and build on them step-by-step from the simple quasistatic one-spring, one-mass model for predicting transitions between friction regimes to the two-dimensional and multi-atom models for describing the effect of contact area. Theoretical analysis, numerical implementation, and predicted physical phenomena are all discussed. In the process, we demonstrate the significant potential for this approach to yield new fundamental understanding of atomic-scale friction. Atomistic modeling can never be overemphasized in the investigation of atomic friction, in which each single atom could play a significant role, but is hard to be captured experimentally. In atomic friction, the
Modeling noncontact atomic force microscopy resolution on corrugated surfaces
Directory of Open Access Journals (Sweden)
Kristen M. Burson
2012-03-01
Full Text Available Key developments in NC-AFM have generally involved atomically flat crystalline surfaces. However, many surfaces of technological interest are not atomically flat. We discuss the experimental difficulties in obtaining high-resolution images of rough surfaces, with amorphous SiO2 as a specific case. We develop a quasi-1-D minimal model for noncontact atomic force microscopy, based on van der Waals interactions between a spherical tip and the surface, explicitly accounting for the corrugated substrate (modeled as a sinusoid. The model results show an attenuation of the topographic contours by ~30% for tip distances within 5 Å of the surface. Results also indicate a deviation from the Hamaker force law for a sphere interacting with a flat surface.
Gas Atomization of Aluminium Melts: Comparison of Analytical Models
Directory of Open Access Journals (Sweden)
Georgios Antipas
2012-06-01
Full Text Available A number of analytical models predicting the size distribution of particles during atomization of Al-based alloys by N2, He and Ar gases were compared. Simulations of liquid break up in a close coupled atomizer revealed that the finer particles are located near the center of the spray cone. Increasing gas injection pressures led to an overall reduction of particle diameters and caused a migration of the larger powder particles towards the outer boundary of the flow. At sufficiently high gas pressures the spray became monodisperse. The models also indicated that there is a minimum achievable mean diameter for any melt/gas system.
Institute of Scientific and Technical Information of China (English)
李鹏茂; 萨楚尔夫; 苏少龙
2015-01-01
Applying the method of coherent states orthogonalization expansion , the atomic population and the anti-bunching effect of the light field are studied in the system of interaction between a two -level atom and the SchrÖdinger cat state without rotating wave approximation ( RWA) .The results are compared with those in RWA . The influences of the original strength of the light field and two coherent phase angles on the atomic population and antibunching effect with RWA and without RWA are discussed respectively , and the antibunching effect in the weak coupling condition is also discussed without RWA .The results show that the atomic populations with RWA and without RWA have different properties with the different original strengths of the light field .As the original strength of the light field is smaller , the atomic populations with RWA and without RWA show the same properties , but with the increase of the original strength of the light field the population with RWA will show the collapse phe -nomenon .When the coupling strength is larger , the antibunching effects with RWA and without RWA have bigger difference .Without RWA the light field will appear bunching effect , whereas with RWA it will appear alternately the bunching effect and the antibunching effect with the increase of the original strength of light field .%在非旋波近似下，通过采用相干态正交化展开的方法，研究了薛定谔猫态光场与二能级原子相互作用系统中，原子的布局数和光场的反聚束效应，并与旋波近似下的结果进行了对比。在旋波近似与非旋波近似下，讨论了初始光场强度、相干态间的相位角以及失谐量对原子布局数和光场反聚束效应的影响；在非旋波近似下，讨论了强弱耦合情况下光场的反聚束效应。研究结果表明：旋波近似与非旋波近似下，原子的布局数随着初始光场强度的不同，表现出不同的特性；当初始光场强度较小时，
Modeling sympathetic cooling of molecules by ultracold atoms
Lim, Jongseok; Hutson, Jeremy M; Tarbutt, M R
2015-01-01
We model sympathetic cooling of ground-state CaF molecules by ultracold Li and Rb atoms. The molecules are moving in a microwave trap, while the atoms are trapped magnetically. We calculate the differential elastic cross sections for CaF-Li and CaF-Rb collisions, using model Lennard-Jones potentials adjusted to give typical values for the s-wave scattering length. Together with trajectory calculations, these differential cross sections are used to simulate the cooling of the molecules, the heating of the atoms, and the loss of atoms from the trap. We show that a hard-sphere collision model based on an energy-dependent momentum transport cross section accurately predicts the molecule cooling rate but underestimates the rates of atom heating and loss. Our simulations suggest that Rb is a more effective coolant than Li for ground-state molecules, and that the cooling dynamics are less sensitive to the exact value of the s-wave scattering length when Rb is used. Using realistic experimental parameters, we find th...
Atomic-scale modeling of cellulose nanocrystals
Wu, Xiawa
Cellulose nanocrystals (CNCs), the most abundant nanomaterials in nature, are recognized as one of the most promising candidates to meet the growing demand of green, bio-degradable and sustainable nanomaterials for future applications. CNCs draw significant interest due to their high axial elasticity and low density-elasticity ratio, both of which are extensively researched over the years. In spite of the great potential of CNCs as functional nanoparticles for nanocomposite materials, a fundamental understanding of CNC properties and their role in composite property enhancement is not available. In this work, CNCs are studied using molecular dynamics simulation method to predict their material' behaviors in the nanoscale. (a) Mechanical properties include tensile deformation in the elastic and plastic regions using molecular mechanics, molecular dynamics and nanoindentation methods. This allows comparisons between the methods and closer connectivity to experimental measurement techniques. The elastic moduli in the axial and transverse directions are obtained and the results are found to be in good agreement with previous research. The ultimate properties in plastic deformation are reported for the first time and failure mechanism are analyzed in details. (b) The thermal expansion of CNC crystals and films are studied. It is proposed that CNC film thermal expansion is due primarily to single crystal expansion and CNC-CNC interfacial motion. The relative contributions of inter- and intra-crystal responses to heating are explored. (c) Friction at cellulose-CNCs and diamond-CNCs interfaces is studied. The effects of sliding velocity, normal load, and relative angle between sliding surfaces are predicted. The Cellulose-CNC model is analyzed in terms of hydrogen bonding effect, and the diamond-CNC model compliments some of the discussion of the previous model. In summary, CNC's material properties and molecular models are both studied in this research, contributing to
Model based control of dynamic atomic force microscope
Energy Technology Data Exchange (ETDEWEB)
Lee, Chibum [Department of Mechanical System Design Engineering, Seoul National University of Science and Technology, Seoul 139-743 (Korea, Republic of); Salapaka, Srinivasa M., E-mail: salapaka@illinois.edu [Department of Mechanical Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States)
2015-04-15
A model-based robust control approach is proposed that significantly improves imaging bandwidth for the dynamic mode atomic force microscopy. A model for cantilever oscillation amplitude and phase dynamics is derived and used for the control design. In particular, the control design is based on a linearized model and robust H{sub ∞} control theory. This design yields a significant improvement when compared to the conventional proportional-integral designs and verified by experiments.
Model based control of dynamic atomic force microscope.
Lee, Chibum; Salapaka, Srinivasa M
2015-04-01
A model-based robust control approach is proposed that significantly improves imaging bandwidth for the dynamic mode atomic force microscopy. A model for cantilever oscillation amplitude and phase dynamics is derived and used for the control design. In particular, the control design is based on a linearized model and robust H(∞) control theory. This design yields a significant improvement when compared to the conventional proportional-integral designs and verified by experiments.
Modeling and optimizing of the random atomic spin gyroscope drift based on the atomic spin gyroscope
Quan, Wei; Lv, Lin; Liu, Baiqi
2014-11-01
In order to improve the atom spin gyroscope's operational accuracy and compensate the random error caused by the nonlinear and weak-stability characteristic of the random atomic spin gyroscope (ASG) drift, the hybrid random drift error model based on autoregressive (AR) and genetic programming (GP) + genetic algorithm (GA) technique is established. The time series of random ASG drift is taken as the study object. The time series of random ASG drift is acquired by analyzing and preprocessing the measured data of ASG. The linear section model is established based on AR technique. After that, the nonlinear section model is built based on GP technique and GA is used to optimize the coefficients of the mathematic expression acquired by GP in order to obtain a more accurate model. The simulation result indicates that this hybrid model can effectively reflect the characteristics of the ASG's random drift. The square error of the ASG's random drift is reduced by 92.40%. Comparing with the AR technique and the GP + GA technique, the random drift is reduced by 9.34% and 5.06%, respectively. The hybrid modeling method can effectively compensate the ASG's random drift and improve the stability of the system.
Modeling and optimizing of the random atomic spin gyroscope drift based on the atomic spin gyroscope
Energy Technology Data Exchange (ETDEWEB)
Quan, Wei; Lv, Lin, E-mail: lvlinlch1990@163.com; Liu, Baiqi [School of Instrument Science and Opto-Electronics Engineering, Beihang University, Beijing 100191 (China)
2014-11-15
In order to improve the atom spin gyroscope's operational accuracy and compensate the random error caused by the nonlinear and weak-stability characteristic of the random atomic spin gyroscope (ASG) drift, the hybrid random drift error model based on autoregressive (AR) and genetic programming (GP) + genetic algorithm (GA) technique is established. The time series of random ASG drift is taken as the study object. The time series of random ASG drift is acquired by analyzing and preprocessing the measured data of ASG. The linear section model is established based on AR technique. After that, the nonlinear section model is built based on GP technique and GA is used to optimize the coefficients of the mathematic expression acquired by GP in order to obtain a more accurate model. The simulation result indicates that this hybrid model can effectively reflect the characteristics of the ASG's random drift. The square error of the ASG's random drift is reduced by 92.40%. Comparing with the AR technique and the GP + GA technique, the random drift is reduced by 9.34% and 5.06%, respectively. The hybrid modeling method can effectively compensate the ASG's random drift and improve the stability of the system.
Quan, Wei; Lv, Lin; Liu, Baiqi
2014-11-01
In order to improve the atom spin gyroscope's operational accuracy and compensate the random error caused by the nonlinear and weak-stability characteristic of the random atomic spin gyroscope (ASG) drift, the hybrid random drift error model based on autoregressive (AR) and genetic programming (GP) + genetic algorithm (GA) technique is established. The time series of random ASG drift is taken as the study object. The time series of random ASG drift is acquired by analyzing and preprocessing the measured data of ASG. The linear section model is established based on AR technique. After that, the nonlinear section model is built based on GP technique and GA is used to optimize the coefficients of the mathematic expression acquired by GP in order to obtain a more accurate model. The simulation result indicates that this hybrid model can effectively reflect the characteristics of the ASG's random drift. The square error of the ASG's random drift is reduced by 92.40%. Comparing with the AR technique and the GP + GA technique, the random drift is reduced by 9.34% and 5.06%, respectively. The hybrid modeling method can effectively compensate the ASG's random drift and improve the stability of the system.
Chen, Chunxia; Depa, Praveen; Sakai, Victoria García; Maranas, Janna K; Lynn, Jeffrey W; Peral, Inmaculada; Copley, John R D
2006-06-21
We compare static and dynamic properties obtained from three levels of modeling for molecular dynamics simulation of poly(ethylene oxide) (PEO). Neutron scattering data are used as a test of each model's accuracy. The three simulation models are an explicit atom (EA) model (all the hydrogens are taken into account explicitly), a united atom (UA) model (CH(2) and CH(3) groups are considered as a single unit), and a coarse-grained (CG) model (six united atoms are taken as one bead). All three models accurately describe the PEO static structure factor as measured by neutron diffraction. Dynamics are assessed by comparison to neutron time of flight data, which follow self-motion of protons. Hydrogen atom motion from the EA model and carbon/oxygen atom motion from the UA model closely follow the experimental hydrogen motion, while hydrogen atoms reinserted in the UA model are too fast. The EA and UA models provide a good description of the orientation properties of C-H vectors measured by nuclear magnetic resonance experiments. Although dynamic observables in the CG model are in excellent agreement with their united atom counterparts, they cannot be compared to neutron data because the time after which the CG model is valid is greater than the neutron decay times.
Weber's planetary model of the atom
Energy Technology Data Exchange (ETDEWEB)
Koch Torres Assis, Andre; Wiederkehr, Karl Heinrich; Wolfschmidt, Gudrun
2011-07-01
Known is Wilhelm Weber together with Gaussfor the creation of the absolute measurement systems, foundation for the contemporary Si units. Here Weber's atomic model, originated around 1860, is presented.With the triumph of the field physics and the short-range interaction theory (Faraday, Maxwell, Heinrich Hertz) all to fastly the older electrodynamics was put as superseeded long-range interaction theory ad acta. Just at the end of the 19th century the idea of a substantial, atomistic structure of electricity (H. A. Lorentz, J. J. Thomson) had is way. On the base of Ampere's hypothesis of the molecular currents in Weber's atomic model electrical particles with electric charge and very small mass circulate around a ponderable atom or molecule, which carries also electrical charge. These circulating particles excite according to Weber in the ether light waves of constant frequency. The similarity with Bohr's atomic model - apart from the quantum conditions and quantum jumps - is amazing. Energetic consideration in the emission of the light waves Weber indeed not yet made. In the foundation of metal electronics Weber also started from Ampere's molecular currents. If voltage is put on the conductor ballistic motions of electrical particles result, which arrive so from the effective sphere of a ponderable atom in the effective sphere of a neighbouring atom. Based on these ideas then Riecke, Drude, and H. A. Lorentz created then the classical electron theory of the metals. Sommerfeld took up again the idea under usage of the quantum theory come into use, and solid-state physics began.
Derivation of Distributed Models of Atomic Polarizability for Molecular Simulations.
Soteras, Ignacio; Curutchet, Carles; Bidon-Chanal, Axel; Dehez, François; Ángyán, János G; Orozco, Modesto; Chipot, Christophe; Luque, F Javier
2007-11-01
The main thrust of this investigation is the development of models of distributed atomic polarizabilities for the treatment of induction effects in molecular mechanics simulations. The models are obtained within the framework of the induced dipole theory by fitting the induction energies computed via a fast but accurate MP2/Sadlej-adjusted perturbational approach in a grid of points surrounding the molecule. Particular care is paid in the examination of the atomic quantities obtained from models of implicitly and explicitly interacting polarizabilities. Appropriateness and accuracy of the distributed models are assessed by comparing the molecular polarizabilities recovered from the models and those obtained experimentally and from MP2/Sadlej calculations. The behavior of the models is further explored by computing the polarization energy for aromatic compounds in the context of cation-π interactions and for selected neutral compounds in a TIP3P aqueous environment. The present results suggest that the computational strategy described here constitutes a very effective tool for the development of distributed models of atomic polarizabilities and can be used in the generation of new polarizable force fields.
Application of the model of delocalized atoms to metallic glasses
Sanditov, D. S.; Darmaev, M. V.; Sanditov, B. D.
2017-01-01
The parameters of the model of delocalized atoms applied to metallic glasses have been calculated using the data on empirical constants of the Vogel-Fulcher-Tammann equation (for the temperature dependence of viscosity). It has been shown that these materials obey the same glass-formation criterion as amorphous organic polymers and inorganic glasses. This fact qualitatively confirms the universality of the main regularities of the liquid-glass transition process for all amorphous materials regardless of their origin. The energy of the delocalization of an atom in metallic glasses, Δɛ e ≈ 20-25 kJ/mol, coincides with the results obtained for oxide inorganic glasses. It is substantially lower than the activation energies for a viscous flow and for ion diffusion. The delocalization of an atom (its displacement from the equilibrium position) for amorphous metallic alloys is a low-energy small-scale process similar to that for other glass-like systems.
Institute of Scientific and Technical Information of China (English)
孙方莉
2014-01-01
This paper establishes a two-level model,using the first CET 4 scores as the dependent variable and the students’class,gender,age,nationality,place of origin and the college entrance examination scores as the independent variables,with the aim to analyze the influencing factors of college English classroom teaching. This research finds that the influencing factors from both teachers and students are important,but the characteristics of the students themselves are more important. Students’English scores in high school have a significant impact on the college English classroom teaching. Gender,age,nationality and place of origin also have a relevant relationship with college English classroom teaching effects.%以英语四级首次考试成绩作为因变量，以学生的班级、性别、年龄、民族、籍贯和高考英语成绩为自变量建立了两水平模型，分析了影响大学英语课堂教学效果的因素。研究发现，教师与学生因素对大学英语课堂教学效果都很重要，但学生本身的特征更重要一些。高中英语学习成绩对大学英语课堂教学效果具有显著的影响，性别、年龄、民族、籍贯与大学英语课堂教学效果也存在相关性。
Theory and modelling of diamond fracture from an atomic perspective.
Brenner, Donald W; Shenderova, Olga A
2015-03-28
Discussed in this paper are several theoretical and computational approaches that have been used to better understand the fracture of both single-crystal and polycrystalline diamond at the atomic level. The studies, which include first principles calculations, analytic models and molecular simulations, have been chosen to illustrate the different ways in which this problem has been approached, the conclusions and their reliability that have been reached by these methods, and how these theory and modelling methods can be effectively used together.
A two level DEA in project based organizations
Directory of Open Access Journals (Sweden)
Mehrdad Hamidi Hedayat
2012-01-01
Full Text Available This paper presents a systematic approach for evaluating the performance of a project based organization using a two level fuzzy data envelopment analysis (DEA technique in project based organizations. In order to determine the required inputs and outputs, important indicators are selected using both expert judgments and statistical analysis and a two-level DEA model is adapted. In this model, by considering different inputs and outputs through a hierarchical process, a large number of sub indicators are provided and rolled up to a higher level. Since inputs and outputs are combinations of qualitative and quantitative indicators, fuzzy logic is also included through the modeling procedure. In addition, since the exact amount cannot be attributed to the indicators, the proposed model uses interval values for the project life cycle. Finally, some of the projects are evaluated throughout the approach proposed in this paper.
A constructive model potential method for atomic interactions
Bottcher, C.; Dalgarno, A.
1974-01-01
A model potential method is presented that can be applied to many electron single centre and two centre systems. The development leads to a Hamiltonian with terms arising from core polarization that depend parametrically upon the positions of the valence electrons. Some of the terms have been introduced empirically in previous studies. Their significance is clarified by an analysis of a similar model in classical electrostatics. The explicit forms of the expectation values of operators at large separations of two atoms given by the model potential method are shown to be equivalent to the exact forms when the assumption is made that the energy level differences of one atom are negligible compared to those of the other.
AtomDB and PyAtomDB: Atomic Data and Modelling Tools for High Energy and Non-Maxwellian Plasmas
Foster, Adam; Smith, Randall K.; Brickhouse, Nancy S.; Cui, Xiaohong
2016-04-01
The release of AtomDB 3 included a large wealth of inner shell ionization and excitation data allowing accurate modeling of non-equilibrium plasmas. We describe the newly calculated data and compare it to published literature data. We apply the new models to existing supernova remnant data such as W49B and N132D. We further outline progress towards AtomDB 3.1, including a new energy-dependent charge exchange cross sections.We present newly developed models for the spectra of electron-electron bremsstrahlung and those due to non-Maxwellian electron distributions.Finally, we present our new atomic database access tools, released as PyAtomDB, allowing powerful use of the underlying fundamental atomic data as well as the spectral emissivities.
Two-level tunneling systems in amorphous alumina
Lebedeva, Irina V.; Paz, Alejandro P.; Tokatly, Ilya V.; Rubio, Angel
2014-03-01
The decades of research on thermal properties of amorphous solids at temperatures below 1 K suggest that their anomalous behaviour can be related to quantum mechanical tunneling of atoms between two nearly equivalent states that can be described as a two-level system (TLS). This theory is also supported by recent studies on microwave spectroscopy of superconducting qubits. However, the microscopic nature of the TLS remains unknown. To identify structural motifs for TLSs in amorphous alumina we have performed extensive classical molecular dynamics simulations. Several bistable motifs with only one or two atoms jumping by considerable distance ~ 0.5 Å were found at T=25 K. Accounting for the surrounding environment relaxation was shown to be important up to distances ~ 7 Å. The energy asymmetry and barrier for the detected motifs lied in the ranges 0.5 - 2 meV and 4 - 15 meV, respectively, while their density was about 1 motif per 10 000 atoms. Tuning of motif asymmetry by strain was demonstrated with the coupling coefficient below 1 eV. The tunnel splitting for the symmetrized motifs was estimated on the order of 0.1 meV. The discovered motifs are in good agreement with the available experimental data. The financial support from the Marie Curie Fellowship PIIF-GA-2012-326435 (RespSpatDisp) is gratefully acknowledged.
CHARMM36 united atom chain model for lipids and surfactants.
Lee, Sarah; Tran, Alan; Allsopp, Matthew; Lim, Joseph B; Hénin, Jérôme; Klauda, Jeffery B
2014-01-16
Molecular simulations of lipids and surfactants require accurate parameters to reproduce and predict experimental properties. Previously, a united atom (UA) chain model was developed for the CHARMM27/27r lipids (Hénin, J., et al. J. Phys. Chem. B. 2008, 112, 7008-7015) but suffers from the flaw that bilayer simulations using the model require an imposed surface area ensemble, which limits its use to pure bilayer systems. A UA-chain model has been developed based on the CHARMM36 (C36) all-atom lipid parameters, termed C36-UA, and agreed well with bulk, lipid membrane, and micelle formation of a surfactant. Molecular dynamics (MD) simulations of alkanes (heptane and pentadecane) were used to test the validity of C36-UA on density, heat of vaporization, and liquid self-diffusion constants. Then, simulations using C36-UA resulted in accurate properties (surface area per lipid, X-ray and neutron form factors, and chain order parameters) of various saturated- and unsaturated-chain bilayers. When mixed with the all-atom cholesterol model and tested with a series of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC)/cholesterol mixtures, the C36-UA model performed well. Simulations of self-assembly of a surfactant (dodecylphosphocholine, DPC) using C36-UA suggest an aggregation number of 53 ± 11 DPC molecules at 0.45 M of DPC, which agrees well with experimental estimates. Therefore, the C36-UA force field offers a useful alternative to the all-atom C36 lipid force field by requiring less computational cost while still maintaining the same level of accuracy, which may prove useful for large systems with proteins.
Empirical model of atomic nitrogen in the upper thermosphere
Engebretson, M. J.; Mauersberger, K.; Kayser, D. C.; Potter, W. E.; Nier, A. O.
1977-01-01
Atomic nitrogen number densities in the upper thermosphere measured by the open source neutral mass spectrometer (OSS) on Atmosphere Explorer-C during 1974 and part of 1975 have been used to construct a global empirical model at an altitude of 375 km based on a spherical harmonic expansion. The most evident features of the model are large diurnal and seasonal variations of atomic nitrogen and only a moderate and latitude-dependent density increase during periods of geomagnetic activity. Maximum and minimum N number densities at 375 km for periods of low solar activity are 3.6 x 10 to the 6th/cu cm at 1500 LST (local solar time) and low latitude in the summer hemisphere and 1.5 x 10 to the 5th/cu cm at 0200 LST at mid-latitudes in the winter hemisphere.
Liguori, Lucia
2014-01-01
Atomic orbital theory is a difficult subject for many high school and beginning undergraduate students, as it includes mathematical concepts not yet covered in the school curriculum. Moreover, it requires certain ability for abstraction and imagination. A new atomic orbital model "the chocolate shop" created "by" students…
Liguori, Lucia
2014-01-01
Atomic orbital theory is a difficult subject for many high school and beginning undergraduate students, as it includes mathematical concepts not yet covered in the school curriculum. Moreover, it requires certain ability for abstraction and imagination. A new atomic orbital model "the chocolate shop" created "by" students…
An interface capturing scheme for modeling atomization in compressible flows
Garrick, Daniel P.; Hagen, Wyatt A.; Regele, Jonathan D.
2017-09-01
The study of atomization in supersonic flow is critical to ensuring reliable ignition of scramjet combustors under startup conditions. Numerical methods incorporating surface tension effects have largely focused on the incompressible regime as most atomization applications occur at low Mach numbers. Simulating surface tension effects in compressible flow requires robust numerical methods that can handle discontinuities caused by both shocks and material interfaces with high density ratios. In this work, a shock and interface capturing scheme is developed that uses the Harten-Lax-van Leer-Contact (HLLC) Riemann solver while a Tangent of Hyperbola for INterface Capturing (THINC) interface reconstruction scheme retains the fluid immiscibility condition in the volume fraction and phasic densities in the context of the five equation model. The approach includes the effects of compressibility, surface tension, and molecular viscosity. One and two-dimensional benchmark problems demonstrate the desirable interface sharpening and conservation properties of the approach. Simulations of secondary atomization of a cylindrical water column after its interaction with a shockwave show good qualitative agreement with experimentally observed behavior. Three-dimensional examples of primary atomization of a liquid jet in a Mach 2 crossflow demonstrate the robustness of the method.
Extended Hubbard models for ultracold atoms in optical lattices
Energy Technology Data Exchange (ETDEWEB)
Juergensen, Ole
2015-06-05
In this thesis, the phase diagrams and dynamics of various extended Hubbard models for ultracold atoms in optical lattices are studied. Hubbard models are the primary description for many interacting particles in periodic potentials with the paramount example of the electrons in solids. The very same models describe the behavior of ultracold quantum gases trapped in the periodic potentials generated by interfering beams of laser light. These optical lattices provide an unprecedented access to the fundamentals of the many-particle physics that govern the properties of solid-state materials. They can be used to simulate solid-state systems and validate the approximations and simplifications made in theoretical models. This thesis revisits the numerous approximations underlying the standard Hubbard models with special regard to optical lattice experiments. The incorporation of the interaction between particles on adjacent lattice sites leads to extended Hubbard models. Offsite interactions have a strong influence on the phase boundaries and can give rise to novel correlated quantum phases. The extended models are studied with the numerical methods of exact diagonalization and time evolution, a cluster Gutzwiller approximation, as well as with the strong-coupling expansion approach. In total, this thesis demonstrates the high relevance of beyond-Hubbard processes for ultracold atoms in optical lattices. Extended Hubbard models can be employed to tackle unexplained problems of solid-state physics as well as enter previously inaccessible regimes.
A Comprehensive X-Ray Absorption Model for Atomic Oxygen
Gorczyca, T. W.; Bautista, M. A.; Hasoglu, M. F.; Garcia, J.; Gatuzz, E.; Kaastra, J. S.; Kallman, T. R.; Manson, S. T.; Mendoza, C.; Raassen, A. J. J.; de Vries, C. P.; Zatsarinny, O.
2013-01-01
An analytical formula is developed to accurately represent the photoabsorption cross section of atomic Oxygen for all energies of interest in X-ray spectral modeling. In the vicinity of the K edge, a Rydberg series expression is used to fit R-matrix results, including important orbital relaxation effects, that accurately predict the absorption oscillator strengths below threshold and merge consistently and continuously to the above-threshold cross section. Further, minor adjustments are made to the threshold energies in order to reliably align the atomic Rydberg resonances after consideration of both experimental and observed line positions. At energies far below or above the K-edge region, the formulation is based on both outer- and inner-shell direct photoionization, including significant shake-up and shake-off processes that result in photoionization-excitation and double-photoionization contributions to the total cross section. The ultimate purpose for developing a definitive model for oxygen absorption is to resolve standing discrepancies between the astronomically observed and laboratory-measured line positions, and between the inferred atomic and molecular oxygen abundances in the interstellar medium from XSTAR and SPEX spectral models.
Chemical domain of QSAR models from atom-centered fragments.
Kühne, Ralph; Ebert, Ralf-Uwe; Schüürmann, Gerrit
2009-12-01
A methodology to characterize the chemical domain of qualitative and quantitative structure-activity relationship (QSAR) models based on the atom-centered fragment (ACF) approach is introduced. ACFs decompose the molecule into structural pieces, with each non-hydrogen atom of the molecule acting as an ACF center. ACFs vary with respect to their size in terms of the path length covered in each bonding direction starting from a given central atom and how comprehensively the neighbor atoms (including hydrogen) are described in terms of element type and bonding environment. In addition to these different levels of ACF definitions, the ACF match mode as degree of strictness of the ACF comparison between a test compound and a given ACF pool (such as from a training set) has to be specified. Analyses of the prediction statistics of three QSAR models with their training sets as well as with external test sets and associated subsets demonstrate a clear relationship between the prediction performance and the levels of ACF definition and match mode. The findings suggest that second-order ACFs combined with a borderline match mode may serve as a generic and at the same time a mechanistically sound tool to define and evaluate the chemical domain of QSAR models. Moreover, four standard categories of the ACF-based membership to a given chemical domain (outside, borderline outside, borderline inside, inside) are introduced that provide more specific information about the expected QSAR prediction performance. As such, the ACF-based characterization of the chemical domain appears to be particularly useful for QSAR applications in the context of REACH and other regulatory schemes addressing the safety evaluation of chemical compounds.
Four-component united-atom model of bitumen
DEFF Research Database (Denmark)
Hansen, Jesper Schmidt; Lemarchand, Claire; Nielsen, Erik
2013-01-01
We propose a four-component united-atom molecular model of bitumen. The model includes realistic chemical constituents and introduces a coarse graining level that suppresses the highest frequency modes. Molecular dynamics simulations of the model are carried out using graphic-processor-units based...... software in time spans in order of microseconds, which enables the study of slow relaxation processes characterizing bitumen. This paper also presents results of the model dynamics as expressed through the mean-square displacement, the stress autocorrelation function, and rotational relaxation...... the stress autocorrelation function, the shear viscosity and shear modulus are evaluated, showing a viscous response at frequencies below 100 MHz. The model predictions of viscosity and diffusivities are compared to experimental data, giving reasonable agreement. The model shows that the asphaltene, resin...
Institute of Scientific and Technical Information of China (English)
李耀翔; 姜立春
2013-01-01
以黑龙江省七台河市林业局金沙林场9株人工落叶松432个样品密度数据为例,利用逐步回归技术构建落叶松木材密度模型:WD=β1+β2RN+β3RN2+β4h.利用S-PLUS软件中的LME过程,分别考虑单水平和多水平效应,拟合线性木材密度混合效应模型.结果表明:基于单水平和多水平效应的混合模型拟合精度高于传统的基本模型,并且考虑单水平树高效应和2层次效应时的混合模型精度高于考虑单水平样木效应影响的混合模型.模型检验结果表明:混合效应模型不但能反映总体平均木材密度变化趋势,还能反映分组之间的差异.%In this study,the sample data was based on 432 samples of 9 trees from dahurian larch(Larix gmelinii) plantations located in Qitaihe Forest Bureau in Heilongjiang Province.The stepwise regression techniques were used to develop wood density model:WD =β1 +β2RN +β3RN2 +β4h.Then,the developed model was fitted using single level and multilevel linear mixed-effects modeling approach based on LME procedure of S-PLUS software.The mixed effects models showed better model fitting results than basic model whatever considering single level and multilevel linear mixed effects.Moreover,the mixed effects model considering height effects and both effects showed more precision than that considering individual tree effects.Model test indicated that mixed effects models not only showed the mean trends of wood density,but also showed the variations among groups.
Atomic collision processes for modelling cool star spectra
Barklem, Paul
2015-05-01
The abundances of chemical elements in cool stars are very important in many problems in modern astrophysics. They provide unique insight into the chemical and dynamical evolution of the Galaxy, stellar processes such as mixing and gravitational settling, the Sun and its place in the Galaxy, and planet formation, to name a just few examples. Modern telescopes and spectrographs measure stellar spectral lines with precision of order 1 per cent, and planned surveys will provide such spectra for millions of stars. However, systematic errors in the interpretation of observed spectral lines leads to abundances with uncertainties greater than 20 per cent. Greater precision in the interpreted abundances should reasonably be expected to lead to significant discoveries, and improvements in atomic data used in stellar atmosphere models play a key role in achieving such advances in precision. In particular, departures from the classical assumption of local thermodynamic equilibrium (LTE) represent a significant uncertainty in the modelling of stellar spectra and thus derived chemical abundances. Non-LTE modelling requires large amounts of radiative and collisional data for the atomic species of interest. I will focus on inelastic collision processes due to electron and hydrogen atom impacts, the important perturbers in cool stars, and the progress that has been made. I will discuss the impact on non-LTE modelling, and what the modelling tells us about the types of collision processes that are important and the accuracy required. More specifically, processes of fundamentally quantum mechanical nature such as spin-changing collisions and charge transfer have been found to be very important in the non-LTE modelling of spectral lines of lithium, oxygen, sodium and magnesium.
Sudden birth of entanglement between two atoms in a double JC model
Institute of Scientific and Technical Information of China (English)
Mingdi Du; Maofa Fang; Xiang Liu
2009-01-01
Sudden birth of entanglement between two initially separate atoms interacting with two entangled photons in a double JC model is investigated,arid the influences of different atomic initial states on entanglement among atoms are discussed.The results show that sudden birth of entanglement can occur when the two atoms are initially in excited states.
Model study in chemisorption: atomic hydrogen on beryllium clusters
Energy Technology Data Exchange (ETDEWEB)
Bauschlicher, C.W. Jr.
1976-08-01
The interaction between atomic hydrogen and the (0001) surface of Be metal has been studied by ab initio electronic structure theory. Self-consistent-field (SCF) calculations have been performed using minimum, optimized minimum, double zeta and mixed basis sets for clusters as large as 22 Be atoms. The binding energy and equilibrium geometry (the distance to the surface) were determined for 4 sites. Both spatially restricted (the wavefunction was constrained to transform as one of the irreducible representations of the molecular point group) and unrestricted SCF calculations were performed. Using only the optimized minimum basis set, clusters containing as many as 22 beryllium atoms have been investigated. From a variety of considerations, this cluster is seen to be nearly converged within the model used, providing the most reliable results for chemisorption. The site dependence of the frequency is shown to be a geometrical effect depending on the number and angle of the bonds. The diffusion of atomic hydrogen through a perfect beryllium crystal is predicted to be energetically unfavorable. The cohesive energy, the ionization energy and the singlet-triplet separation were computed for the clusters without hydrogen. These quantities can be seen as a measure of the total amount of edge effects. The chemisorptive properties are not related to the total amount of edge effects, but rather the edge effects felt by the adsorbate bonding berylliums. This lack of correlation with the total edge effects illustrates the local nature of the bonding, further strengthening the cluster model for chemisorption. A detailed discussion of the bonding and electronic structure is included. The remaining edge effects for the Be/sub 22/ cluster are discussed.
Atom-field entanglement in two-atom Jaynes-Cummings model with intensity-dependent coupling
Bashkirov, E. K.
2014-01-01
An exact solution of the problem of two-atom one- and two-mode Jaynes-Cummings model with intensity-dependent coupling is presented. Asymptotic solutions for system state vectors are obtained in the approximation of large initial coherent fields. The atom-field entanglement is investigated on the basis of the reduced atomic entropy dynamics. The possibility of the system being initially in a pure disentangled state to revive into this state during the evolution process for both models is show...
Lattice location of dopant atoms: An -body model calculation
Indian Academy of Sciences (India)
N K Deepak
2010-03-01
The channelling and scattering yields of 1 MeV -particles in the $\\langle 1 0 0 \\rangle$, $\\langle 1 1 0 \\rangle and $\\langle 1 1 1 \\rangle$ directions of silicon implanted with bismuth and ytterbium have been simulated using -body model. The close encounter yield from dopant atoms in silicon is determined from the flux density, using the Bontemps and Fontenille method. All previous works reported in literature so far have been done with computer programmes using a statistical analytical expression or by a binary collision model or a continuum model. These results at the best gave only the transverse displacement of the lattice site from the concerned channelling direction. Here we applied the superior -body model to study the yield from bismuth in silicon. The finding that bismuth atom occupies a position close to the silicon substitutional site is new. The transverse displacement of the suggested lattice site from the channelling direction is consistent with the experimental results. The above model is also applied to determine the location of ytterbium in silicon. The present values show good agreement with the experimental results.
Energy Technology Data Exchange (ETDEWEB)
Mohammadi, M [Physics Department, Science and Research Campus Azad University of Tehran, Tehran (Iran, Islamic Republic of); Naderi, M H [Quantum Optics Group, University of Isfahan, Isfahan (Iran, Islamic Republic of); Soltanolkotabi, M [Quantum Optics Group, University of Isfahan, Isfahan (Iran, Islamic Republic of)
2006-09-01
We present a theoretical scheme based on an su(2) dynamical algebraic structure to investigate the influence of a homogeneous gravitational field on the quantum-nondemolition measurement of atomic momentum in the dispersive Jaynes-Cummings model. In the dispersive Jaynes-Cummings model, when detuning is large and the atomic motion is in a propagating light wave, we consider a two-level atom interacting with the quantized cavity field in the presence of a homogeneous gravitational field. We derive an effective Hamiltonian describing the dispersive atom-field interaction in the presence of the gravitational field. We investigate the influence of the gravitational field on both the momentum filter and momentum distribution. Particularly, we find that the gravitational field decreases both the tooth spacing of momentum and the tooth width of momentum.
Clustering DTDs: An Interactive Two-Level Approach
Institute of Scientific and Technical Information of China (English)
周傲英; 钱卫宁; 钱海蕾; 张龙; 梁宇奇; 金文
2002-01-01
XML (eXtensible Markup Language) is a standard which is widely appliedin data representation and data exchange. However, as an important concept of XML, DTD(Document Type Definition) is not taken full advantage in current applications. In this paper, anew method for clustering DTDs is presented, and it can be used in XML document clustering.The two-level method clusters the elements in DTDs and clusters DTDs separately. Elementclustering forms the first level and provides element clusters, which are the generalization ofrelevant elements. DTD clustering utilizes the generalized information and forms the secondlevel in the whole clustering process. The two-level method has the following advantages: 1) Ittakes into consideration both the content and the structure within DTDs; 2) The generalizedinformation about elements is more useful than the separated words in the vector model; 3) Thetwo-level method facilitates the searching of outliers. The experiments show that this methodis able to categorize the relevant DTDs effectively.
Modeling Emission of Heavy Energetic Neutral Atoms from the Heliosphere
Swaczyna, Paweł; Bzowski, Maciej
2017-09-01
Observations of energetic neutral atoms (ENAs) are a fruitful tool for remote diagnosis of the plasma in the heliosphere and its vicinity. So far, instruments detecting ENAs from the heliosphere were configured for observations of hydrogen atoms. Here, we estimate emissions of ENAs of the heavy chemical elements helium, oxygen, nitrogen, and neon. A large portion of the heliospheric ENAs is created in the inner heliosheath from neutralized interstellar pick-up ions (PUIs). We modeled this process and calculated full-sky intensities of ENAs for energies 0.2–130 keV/nuc. We found that the largest fluxes among considered species are expected for helium, smaller for oxygen and nitrogen, and smallest for neon. The obtained intensities are 50–106 times smaller than the hydrogen ENA intensities observed by IBEX. The detection of heavy ENAs will be possible if a future ENA detector is equipped with the capability to measure the masses of observed atoms. Because of different reaction cross-sections among the different species, observations of heavy ENAs can allow for a better understanding of global structure of the heliosphere as well as the transport and energization of PUIs in the heliosphere.
Whitford, Paul C; Noel, Jeffrey K; Gosavi, Shachi; Schug, Alexander; Sanbonmatsu, Kevin Y; Onuchic, José N
2009-05-01
Protein dynamics take place on many time and length scales. Coarse-grained structure-based (Go) models utilize the funneled energy landscape theory of protein folding to provide an understanding of both long time and long length scale dynamics. All-atom empirical forcefields with explicit solvent can elucidate our understanding of short time dynamics with high energetic and structural resolution. Thus, structure-based models with atomic details included can be used to bridge our understanding between these two approaches. We report on the robustness of folding mechanisms in one such all-atom model. Results for the B domain of Protein A, the SH3 domain of C-Src Kinase, and Chymotrypsin Inhibitor 2 are reported. The interplay between side chain packing and backbone folding is explored. We also compare this model to a C(alpha) structure-based model and an all-atom empirical forcefield. Key findings include: (1) backbone collapse is accompanied by partial side chain packing in a cooperative transition and residual side chain packing occurs gradually with decreasing temperature, (2) folding mechanisms are robust to variations of the energetic parameters, (3) protein folding free-energy barriers can be manipulated through parametric modifications, (4) the global folding mechanisms in a C(alpha) model and the all-atom model agree, although differences can be attributed to energetic heterogeneity in the all-atom model, and (5) proline residues have significant effects on folding mechanisms, independent of isomerization effects. Because this structure-based model has atomic resolution, this work lays the foundation for future studies to probe the contributions of specific energetic factors on protein folding and function.
Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model.
Laury, Marie L; Wang, Lee-Ping; Pande, Vijay S; Head-Gordon, Teresa; Ponder, Jay W
2015-07-23
A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. An automated procedure, ForceBalance, is used to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimental data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The AMOEBA14 model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures from 249 to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to experimental properties as a function of temperature, including the second virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient, and dielectric constant. The viscosity, self-diffusion constant, and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2-20 water molecules, the AMOEBA14 model yields results similar to AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model.
Fully variational average atom model with ion-ion correlations.
Starrett, C E; Saumon, D
2012-02-01
An average atom model for dense ionized fluids that includes ion correlations is presented. The model assumes spherical symmetry and is based on density functional theory, the integral equations for uniform fluids, and a variational principle applied to the grand potential. Starting from density functional theory for a mixture of classical ions and quantum mechanical electrons, an approximate grand potential is developed, with an external field being created by a central nucleus fixed at the origin. Minimization of this grand potential with respect to electron and ion densities is carried out, resulting in equations for effective interaction potentials. A third condition resulting from minimizing the grand potential with respect to the average ion charge determines the noninteracting electron chemical potential. This system is coupled to a system of point ions and electrons with an ion fixed at the origin, and a closed set of equations is obtained. Solution of these equations results in a self-consistent electronic and ionic structure for the plasma as well as the average ionization, which is continuous as a function of temperature and density. Other average atom models are recovered by application of simplifying assumptions.
Chapman, Michael S; Trzynka, Andrew; Chapman, Brynmor K
2013-04-01
When refining the fit of component atomic structures into electron microscopic reconstructions, use of a resolution-dependent atomic density function makes it possible to jointly optimize the atomic model and imaging parameters of the microscope. Atomic density is calculated by one-dimensional Fourier transform of atomic form factors convoluted with a microscope envelope correction and a low-pass filter, allowing refinement of imaging parameters such as resolution, by optimizing the agreement of calculated and experimental maps. A similar approach allows refinement of atomic displacement parameters, providing indications of molecular flexibility even at low resolution. A modest improvement in atomic coordinates is possible following optimization of these additional parameters. Methods have been implemented in a Python program that can be used in stand-alone mode for rigid-group refinement, or embedded in other optimizers for flexible refinement with stereochemical restraints. The approach is demonstrated with refinements of virus and chaperonin structures at resolutions of 9 through 4.5 Å, representing regimes where rigid-group and fully flexible parameterizations are appropriate. Through comparisons to known crystal structures, flexible fitting by RSRef is shown to be an improvement relative to other methods and to generate models with all-atom rms accuracies of 1.5-2.5 Å at resolutions of 4.5-6 Å.
Analysis and application of the scale effect of flood discharge atomization model
Institute of Scientific and Technical Information of China (English)
无
2011-01-01
The phenomenon of discharge atomization occurs as hydraulic structures discharging,which influences the safety of power station,electrical equipment and produces environmental pollution.A series of physical model tests and feedback analysis are adapted to preliminarily study the scale effect of discharge atomization model by use of the field observation data of discharge atomization.The effect of Re and We numbers of flow on the atomization intensity is analyzed.A conversion relationship of atomization intensity between prototype and model results and the similarity criteria of the atomization range are developed. The conclusion is that the surface tension of discharge atomization model could be ignored when the Weber number is larger than 500.Some case studies are given by use of the similitude criteria of the atomization model.
Atomic structure of graphene supported heterogeneous model catalysts
Energy Technology Data Exchange (ETDEWEB)
Franz, Dirk
2017-04-15
Graphene on Ir(111) forms a moire structure with well defined nucleation centres. Therefore it can be utilized to create hexagonal metal cluster lattices with outstanding structural quality. At diffraction experiments these 2D surface lattices cause a coherent superposition of the moire cell structure factor, so that the measured signal intensity scales with the square of coherently scattering unit cells. This artificial signal enhancement enables the opportunity for X-ray diffraction to determine the atomic structure of small nano-objects, which are hardly accessible with any experimental technique. The uniform environment of every metal cluster makes the described metal cluster lattices on graphene/Ir(111) an attractive model system for the investigation of catalytic, magnetic and quantum size properties of ultra-small nano-objects. In this context the use of x-rays provides a maximum of flexibility concerning the possible sample environments (vacuum, selected gases, liquids, sample temperature) and allows in-situ/operando measurements. In the framework of the present thesis the structure of different metal clusters grown by physical vapor deposition in an UHV environment and after gas exposure have been investigated. On the one hand the obtained results will explore many aspects of the atomic structure of these small metal clusters and on the other hand the presented results will proof the capabilities of the described technique (SXRD on cluster lattices). For iridium, platinum, iridium/palladium and platinum/rhodium the growth on graphene/Ir(111) of epitaxial, crystalline clusters with an ordered hexagonal lattice arrangement has been confirmed using SXRD. The clusters nucleate at the hcp sites of the moire cell and bind via rehybridization of the carbon atoms (sp{sup 2} → sp{sup 3}) to the Ir(111) substrate. This causes small displacements of the substrate atoms, which is revealed by the diffraction experiments. All metal clusters exhibit a fcc structure
Development of a Kohn-Sham like potential in the Self-Consistent Atomic Deformation Model
Mehl, M J; Stokes, H T
1996-01-01
This is a brief description of how to derive the local ``atomic'' potentials from the Self-Consistent Atomic Deformation (SCAD) model density function. Particular attention is paid to the spherically averaged case.
Development of a Kohn-Sham like potential in the Self-Consistent Atomic Deformation Model
Mehl, M. J.; Boyer, L. L.; Stokes, H. T.
1996-01-01
This is a brief description of how to derive the local ``atomic'' potentials from the Self-Consistent Atomic Deformation (SCAD) model density function. Particular attention is paid to the spherically averaged case.
Monte Carlo modeling of atomic oxygen attack of polymers with protective coatings on LDEF
Banks, Bruce A.; Degroh, Kim K.; Auer, Bruce M.; Gebauer, Linda; Edwards, Jonathan L.
1993-01-01
Characterization of the behavior of atomic oxygen interaction with materials on the Long Duration Exposure Facility (LDEF) assists in understanding of the mechanisms involved. Thus the reliability of predicting in-space durability of materials based on ground laboratory testing should be improved. A computational model which simulates atomic oxygen interaction with protected polymers was developed using Monte Carlo techniques. Through the use of an assumed mechanistic behavior of atomic oxygen interaction based on in-space atomic oxygen erosion of unprotected polymers and ground laboratory atomic oxygen interaction with protected polymers, prediction of atomic oxygen interaction with protected polymers on LDEF was accomplished. However, the results of these predictions are not consistent with the observed LDEF results at defect sites in protected polymers. Improved agreement between observed LDEF results and predicted Monte Carlo modeling can be achieved by modifying of the atomic oxygen interactive assumptions used in the model. LDEF atomic oxygen undercutting results, modeling assumptions, and implications are presented.
Hidden Markov Model of atomic quantum jump dynamics in an optically probed cavity
DEFF Research Database (Denmark)
Gammelmark, S.; Molmer, K.; Alt, W.
2014-01-01
We analyze the quantum jumps of an atom interacting with a cavity field. The strong atom- field interaction makes the cavity transmission depend on the time dependent atomic state, and we present a Hidden Markov Model description of the atomic state dynamics which is conditioned in a Bayesian......, the atomic state is determined in a Bayesian manner from the measurement data, and we present an iterative protocol, which determines both the atomic state and the model parameters. As a new element in the treatment of observed quantum systems, we employ a Bayesian approach that conditions the atomic state...... manner on the detected signal. We suggest that small variations in the observed signal may be due to spatial motion of the atom within the cavity, and we represent the atomic system by a number of hidden states to account for both the small variations and the internal state jump dynamics. In our theory...
Hidden Markov Model of atomic quantum jump dynamics in an optically probed cavity
DEFF Research Database (Denmark)
Gammelmark, S.; Molmer, K.; Alt, W.
2014-01-01
manner on the detected signal. We suggest that small variations in the observed signal may be due to spatial motion of the atom within the cavity, and we represent the atomic system by a number of hidden states to account for both the small variations and the internal state jump dynamics. In our theory......We analyze the quantum jumps of an atom interacting with a cavity field. The strong atom- field interaction makes the cavity transmission depend on the time dependent atomic state, and we present a Hidden Markov Model description of the atomic state dynamics which is conditioned in a Bayesian......, the atomic state is determined in a Bayesian manner from the measurement data, and we present an iterative protocol, which determines both the atomic state and the model parameters. As a new element in the treatment of observed quantum systems, we employ a Bayesian approach that conditions the atomic state...
Ab initio determination of kinetics for atomic layer deposition modeling
Remmers, Elizabeth M.
A first principles model is developed to describe the kinetics of atomic layer deposition (ALD) systems. This model requires no fitting parameters, as it is based on the reaction pathways, structures, and energetics obtained from quantum-chemical studies. Using transition state theory and partition functions from statistical mechanics, equilibrium constants and reaction rates can be calculated. Several tools were created in Python to aid in the calculation of these quantities, and this procedure was applied to two systems- zinc oxide deposition from diethyl zinc (DEZ) and water, and alumina deposition from trimethyl aluminum (TMA) and water. A Gauss-Jordan factorization is used to decompose the system dynamics, and the resulting systems of equations are solved numerically to obtain the temporal concentration profiles of these two deposition systems.
Ultra-short strong excitation of two-level systems
Jha, Pankaj K.; Eleuch, Hichem; Grazioso, Fabio
2014-11-01
We present a model describing the use of ultra-short strong pulses to control the population of the excited level of a two-level quantum system. In particular, we study an off-resonance excitation with a few cycles pulse which presents a smooth phase jump i.e. a change of the pulse's phase which is not step-like, but happens over a finite time interval. A numerical solution is given for the time-dependent probability amplitude of the excited level. The control of the excited level's population is obtained acting on the shape of the phase transient, and other parameters of the excitation pulse.
Ultra-short strong excitation of two-level systems
2013-01-01
We present a model describing the use of ultra-short strong pulses to control the population of the excited level of a two-level quantum system. In particular, we study an off-resonance excitation with a few cycles pulse which presents a smooth phase jump i.e. a change of the pulse's phase which is not step-like, but happens over a finite time interval. A numerical solution is given for the time-dependent probability amplitude of the excited level. The control of the excited level's populatio...
Model of spacecraft atomic oxygen and solar exposure microenvironments
Bourassa, R. J.; Pippin, H. G.
1993-01-01
Computer models of environmental conditions in Earth orbit are needed for the following reasons: (1) derivation of material performance parameters from orbital test data, (2) evaluation of spacecraft hardware designs, (3) prediction of material service life, and (4) scheduling spacecraft maintenance. To meet these needs, Boeing has developed programs for modeling atomic oxygen (AO) and solar radiation exposures. The model allows determination of AO and solar ultraviolet (UV) radiation exposures for spacecraft surfaces (1) in arbitrary orientations with respect to the direction of spacecraft motion, (2) overall ranges of solar conditions, and (3) for any mission duration. The models have been successfully applied to prediction of experiment environments on the Long Duration Exposure Facility (LDEF) and for analysis of selected hardware designs for deployment on other spacecraft. The work on these models has been reported at previous LDEF conferences. Since publication of these reports, a revision has been made to the AO calculation for LDEF, and further work has been done on the microenvironments model for solar exposure.
Beyond Modeling: All-Atom Olfactory Receptor Model Simulations
Directory of Open Access Journals (Sweden)
Peter C Lai
2012-05-01
Full Text Available Olfactory receptors (ORs are a type of GTP-binding protein-coupled receptor (GPCR. These receptors are responsible for mediating the sense of smell through their interaction with odor ligands. OR-odorant interactions marks the first step in the process that leads to olfaction. Computational studies on model OR structures can validate experimental functional studies as well as generate focused and novel hypotheses for further bench investigation by providing a view of these interactions at the molecular level. Here we have shown the specific advantages of simulating the dynamic environment that is associated with OR-odorant interactions. We present a rigorous methodology that ranges from the creation of a computationally-derived model of an olfactory receptor to simulating the interactions between an OR and an odorant molecule. Given the ubiquitous occurrence of GPCRs in the membranes of cells, we anticipate that our OR-developed methodology will serve as a model for the computational structural biology of all GPCRs.
Institute of Scientific and Technical Information of China (English)
无
2009-01-01
A scheme is proposed to simulate the Ising model and preserve the maximum entangled states (Bell states) in cavity quantum electrodynamics (QED) driven by a classical field with large detuning. In the strong driving and large-detuning regime, the effective Hamiltonian of the system is the same as the standard Ising model, and the scheme can also make the initial four Bell states of two atoms at the maximum entanglement all the time. So it is a simple memory for the maximal entangled states. The system is insensitive to the cavity decay and the thermal field and more immune to decoherence. These advantages can warrant the experimental feasibility of the current scheme. Furthermore, the genuine four-atom entanglement may be acquired via two Bell states through one-step implementation on four two-level atoms in the strong-driven model, and when two Greenberger-Horne-Zeilinger (GHZ) states are prepared in our scheme, the entangled cluster state may be acquired easily. The success probability for the scheme is 1.
Atomic scale modelling of hexagonal structured metallic fission product alloys.
Middleburgh, S C; King, D M; Lumpkin, G R
2015-04-01
Noble metal particles in the Mo-Pd-Rh-Ru-Tc system have been simulated on the atomic scale using density functional theory techniques for the first time. The composition and behaviour of the epsilon phases are consistent with high-entropy alloys (or multi-principal component alloys)-making the epsilon phase the only hexagonally close packed high-entropy alloy currently described. Configurational entropy effects were considered to predict the stability of the alloys with increasing temperatures. The variation of Mo content was modelled to understand the change in alloy structure and behaviour with fuel burnup (Mo molar content decreases in these alloys as burnup increases). The predicted structures compare extremely well with experimentally ascertained values. Vacancy formation energies and the behaviour of extrinsic defects (including iodine and xenon) in the epsilon phase were also investigated to further understand the impact that the metallic precipitates have on fuel performance.
Penetration of alkali atoms throughout a graphene membrane: theoretical modeling.
Boukhvalov, D W; Virojanadara, C
2012-03-07
Theoretical studies of penetration of various alkali atoms (Li, Na, Rb, Cs) throughout a graphene membrane grown on a silicon carbide substrate are reported and compared with recent experimental results. Results of first principles modeling demonstrate a rather low (about 0.8 eV) energy barrier for the formation of temporary defects in the carbon layer required for the penetration of Li at a high concentration of adatoms, a higher (about 2 eV) barrier for Na, and barriers above 4 eV for Rb and Cs. Experiments prove migration of lithium adatoms from the graphene surface to the buffer layer and SiC substrate at room temperature, sodium at 100 °C and impenetrability of the graphene membrane for Rb and Cs. Differences between epitaxial and free-standing graphene for the penetration of alkali ions are also discussed.
Independent-particle models for light negative atomic ions
Ganas, P. S.; Talman, J. D.; Green, A. E. S.
1980-01-01
For the purposes of astrophysical, aeronomical, and laboratory application, a precise independent-particle model for electrons in negative atomic ions of the second and third period is discussed. The optimum-potential model (OPM) of Talman et al. (1979) is first used to generate numerical potentials for eight of these ions. Results for total energies and electron affinities are found to be very close to Hartree-Fock solutions. However, the OPM and HF electron affinities both depart significantly from experimental affinities. For this reason, two analytic potentials are developed whose inner energy levels are very close to the OPM and HF levels but whose last electron eigenvalues are adjusted precisely with the magnitudes of experimental affinities. These models are: (1) a four-parameter analytic characterization of the OPM potential and (2) a two-parameter potential model of the Green, Sellin, Zachor type. The system O(-) or e-O, which is important in upper atmospheric physics is examined in some detail.
Modelling laser-atom interactions in the strong field regime
Galstyan, A; Mota-Furtado, F; O'Mahony, P F; Janssens, N; Jenkins, S D; Chuluunbaatar, O; Piraux, B
2016-01-01
We consider the ionisation of atomic hydrogen by a strong infrared field. We extend and study in more depth an existing semi-analytical model. Starting from the time-dependent Schroedinger equation in momentum space and in the velocity gauge we substitute the kernel of the non-local Coulomb potential by a sum of N separable potentials, each of them supporting one hydrogen bound state. This leads to a set of N coupled one-dimensional linear Volterra integral equations to solve. We analyze the gauge problem for the model, the different ways of generating the separable potentials and establish a clear link with the strong field approximation which turns out to be a limiting case of the present model. We calculate electron energy spectra as well as the time evolution of electron wave packets in momentum space. We compare and discuss the results obtained with the model and with the strong field approximation and examine in this context, the role of excited states.
On the dependence of the two-level source function on its radiation field.
Steinitz, R.; Shine, R. A.
1973-01-01
The consequences of the universally made assumption that the stimulated emission profile is identical to the absorption profile are quantitatively investigated for a two-level atom with Doppler redistribution. The nonlinear terms arising in the source function are evaluated iteratively. We find that the magnitude of the effects is probably completely negligible for visible and UV solar lines.
Entanglement in Three-Atom Tavis-Cummings Model Induced by a Thermal Field
Institute of Scientific and Technical Information of China (English)
CAI Jin-Fang; LIU Hui-Ping
2005-01-01
The explicit form of the evolution operator for the three-atom Tavis-Cummings model is given. The atoms can be entangled through their interaction with a thermal field. The degree of entanglement depends on the mean photon number of the thermal field and the initial state of the atoms.
Two-level hierarchical feature learning for image classification
Institute of Scientific and Technical Information of China (English)
Guang-hui SONG; Xiao-gang JIN; Gen-lang CHEN; Yan NIE
2016-01-01
In some image classifi cation tasks, similarities among different categories are different and the samples are usually misclassifi ed as highly similar categories. To distinguish highly similar categories, more specifi c features are required so that the classifi er can improve the classifi cation performance. In this paper, we propose a novel two-level hierarchical feature learning framework based on the deep convolutional neural network (CNN), which is simple and effective. First, the deep feature extractors of different levels are trained using the transfer learning method that fi ne-tunes the pre-trained deep CNN model toward the new target dataset. Second, the general feature extracted from all the categories and the specifi c feature extracted from highly similar categories are fused into a feature vector. Then the fi nal feature representation is fed into a linear classifi er. Finally, experiments using the Caltech-256, Oxford Flower-102, and Tasmania Coral Point Count (CPC) datasets demonstrate that the expression ability of the deep features resulting from two-level hierarchical feature learning is powerful. Our proposed method effectively increases the classifi cation accuracy in comparison with fl at multiple classifi cation methods.
Löbling, L.
2017-03-01
Aluminum (Al) nucleosynthesis takes place during the asymptotic-giant-branch (AGB) phase of stellar evolution. Al abundance determinations in hot white dwarf stars provide constraints to understand this process. Precise abundance measurements require advanced non-local thermodynamic stellar-atmosphere models and reliable atomic data. In the framework of the German Astrophysical Virtual Observatory (GAVO), the Tübingen Model-Atom Database (TMAD) contains ready-to- use model atoms for elements from hydrogen to barium. A revised, elaborated Al model atom has recently been added. We present preliminary stellar-atmosphere models and emergent Al line spectra for the hot white dwarfs G191–B2B and RE 0503–289.
Global atmospheric model for mercury including oxidation by bromine atoms
Directory of Open Access Journals (Sweden)
C. D. Holmes
2010-12-01
Full Text Available Global models of atmospheric mercury generally assume that gas-phase OH and ozone are the main oxidants converting Hg^{0} to Hg^{II} and thus driving mercury deposition to ecosystems. However, thermodynamic considerations argue against the importance of these reactions. We demonstrate here the viability of atomic bromine (Br as an alternative Hg^{0} oxidant. We conduct a global 3-D simulation with the GEOS-Chem model assuming gas-phase Br to be the sole Hg^{0} oxidant (Hg + Br model and compare to the previous version of the model with OH and ozone as the sole oxidants (Hg + OH/O_{3} model. We specify global 3-D Br concentration fields based on our best understanding of tropospheric and stratospheric Br chemistry. In both the Hg + Br and Hg + OH/O_{3} models, we add an aqueous photochemical reduction of Hg^{II} in cloud to impose a tropospheric lifetime for mercury of 6.5 months against deposition, as needed to reconcile observed total gaseous mercury (TGM concentrations with current estimates of anthropogenic emissions. This added reduction would not be necessary in the Hg + Br model if we adjusted the Br oxidation kinetics downward within their range of uncertainty. We find that the Hg + Br and Hg + OH/O_{3} models are equally capable of reproducing the spatial distribution of TGM and its seasonal cycle at northern mid-latitudes. The Hg + Br model shows a steeper decline of TGM concentrations from the tropics to southern mid-latitudes. Only the Hg + Br model can reproduce the springtime depletion and summer rebound of TGM observed at polar sites; the snowpack component of GEOS-Chem suggests that 40% of Hg^{II} deposited to snow in the Arctic is transferred to the ocean and land reservoirs, amounting to a net deposition flux to the Arctic of 60 Mg a^{−1}. Summertime events of depleted Hg^{0} at Antarctic sites due to subsidence are much better simulated by
Global atmospheric model for mercury including oxidation by bromine atoms
Directory of Open Access Journals (Sweden)
C. D. Holmes
2010-08-01
Full Text Available Global models of atmospheric mercury generally assume that OH and ozone are the main oxidants converting Hg^{0} to Hg^{II} and thus driving mercury deposition to ecosystems. However, thermodynamic considerations argue against the importance of these reactions. We demonstrate here the viability of atomic bromine (Br as an alternative Hg^{0} oxidant. We conduct a global 3-D simulation with the GEOS-Chem model assuming Br to be the sole Hg^{0} oxidant (Hg + Br model and compare to the previous version of the model with OH and ozone as the sole oxidants (Hg + OH/O_{3} model. We specify global 3-D Br concentration fields based on our best understanding of tropospheric and stratospheric Br chemistry. In both the Hg + Br and Hg + OH/O_{3} models, we add an aqueous photochemical reduction of Hg^{II} in cloud to impose a tropospheric lifetime for mercury of 6.5 months against deposition, as needed to reconcile observed total gaseous mercury (TGM concentrations with current estimates of anthropogenic emissions. This added reduction would not be necessary in the Hg + Br model if we adjusted the Br oxidation kinetics downward within their range of uncertainty. We find that the Hg + Br and Hg + OH/O_{3} models are equally capable of reproducing the spatial distribution of TGM and its seasonal cycle at northern mid-latitudes. The Hg + Br model shows a steeper decline of TGM concentrations from the tropics to southern mid-latitudes. Only the Hg + Br model can reproduce the springtime depletion and summer rebound of TGM observed at polar sites; the snowpack component of GEOS-Chem suggests that 40% of Hg^{II} deposited to snow in the Arctic is transferred to the ocean and land reservoirs, amounting to a net deposition flux of 60 Mg a^{−1}. Summertime events of depleted Hg^{0} at Antarctic sites due to subsidence are much better simulated by the Hg + Br model. Model
Secondary Students' Mental Models of Atoms and Molecules: Implications for Teaching Chemistry.
Harrison, Allan G.; Treagust, David F.
1996-01-01
Examines the reasoning behind views of atoms and molecules held by students (n=48) and investigates how mental models may assist or hamper further instruction in chemistry. Reports that students prefer models of atoms and molecules that depict them as discrete, concrete structures. Recommends that teachers develop student modeling skills and…
Development of a phenomenological model for coal slurry atomization
Energy Technology Data Exchange (ETDEWEB)
Dooher, J.P. [Adelphi Univ., Garden City, NY (United States)
1995-11-01
Highly concentrated suspensions of coal particles in water or alternate fluids appear to have a wide range of applications for energy production. For enhanced implementation of coal slurry fuel technology, an understanding of coal slurry atomization as a function coal and slurry properties for specific mechanical configurations of nozzle atomizers should be developed.
Derouich, M.
2017-02-01
Simulations of the generation of the atomic polarization is necessary for interpreting the second solar spectrum. For this purpose, it is important to rigorously determine the effects of the isotropic collisions with neutral hydrogen on the atomic polarization of the neutral atoms, ionized atoms and molecules. Our aim is to treat in generality the problem of depolarizing isotropic collisions between singly ionized atoms and neutral hydrogen in its ground state. Using our numerical code, we computed the collisional depolarization rates of the p-levels of ions for large number of values of the effective principal quantum number n* and the Unsöld energy Ep. Then, genetic programming has been utilized to fit the available depolarization rates. As a result, strongly non-linear relationships between the collisional depolarization rates, n* and Ep are obtained, and are shown to reproduce the original data with accuracy clearly better than 10%. These relationships allow quick calculations of the depolarizing collisional rates of any simple ion which is very useful for the solar physics community. In addition, the depolarization rates associated to the complex ions and to the hyperfine levels can be easily derived from our results. In this work we have shown that by using powerful numerical approach and our collisional method, general model giving the depolarization of the ions can be obtained to be exploited for solar applications.
Rabi noise spectroscopy of individual two-level tunneling defects
Matityahu, Shlomi; Lisenfeld, Jürgen; Bilmes, Alexander; Shnirman, Alexander; Weiss, Georg; Ustinov, Alexey V.; Schechter, Moshe
2017-06-01
Understanding the nature of two-level tunneling defects is important for minimizing their disruptive effects in various nanodevices. By exploiting the resonant coupling of these defects to a superconducting qubit, one can probe and coherently manipulate them individually. In this work, we utilize a phase qubit to induce Rabi oscillations of single tunneling defects and measure their dephasing rates as a function of the defect's asymmetry energy, which is tuned by an applied strain. The dephasing rates scale quadratically with the external strain and are inversely proportional to the Rabi frequency. These results are analyzed and explained within a model of interacting defects, in which pure dephasing of coherent high-frequency (gigahertz) defects is caused by interaction with incoherent low-frequency thermally excited defects. Our analysis sets an upper bound for the relaxation rates of thermally excited defects interacting strongly with strain fields.
Structured Learning of Two-Level Dynamic Rankings
Raman, Karthik; Shivaswamy, Pannaga
2011-01-01
For ambiguous queries, conventional retrieval systems are bound by two conflicting goals. On the one hand, they should diversify and strive to present results for as many query intents as possible. On the other hand, they should provide depth for each intent by displaying more than a single result. Since both diversity and depth cannot be achieved simultaneously in the conventional static retrieval model, we propose a new dynamic ranking approach. Dynamic ranking models allow users to adapt the ranking through interaction, thus overcoming the constraints of presenting a one-size-fits-all static ranking. In particular, we propose a new two-level dynamic ranking model for presenting search results to the user. In this model, a user's interactions with the first-level ranking are used to infer this user's intent, so that second-level rankings can be inserted to provide more results relevant for this intent. Unlike for previous dynamic ranking models, we provide an algorithm to efficiently compute dynamic ranking...
Operation of the computer model for direct atomic oxygen exposure of Earth satellites
Bourassa, R. J.; Gruenbaum, P. E.; Gillis, J. R.; Hargraves, C. R.
1995-01-01
One of the primary causes of material degradation in low Earth orbit (LEO) is exposure to atomic oxygen. When atomic oxygen molecules collide with an orbiting spacecraft, the relative velocity is 7 to 8 km/sec and the collision energy is 4 to 5 eV per atom. Under these conditions, atomic oxygen may initiate a number of chemical and physical reactions with exposed materials. These reactions contribute to material degradation, surface erosion, and contamination. Interpretation of these effects on materials and the design of space hardware to withstand on-orbit conditions requires quantitative knowledge of the atomic oxygen exposure environment. Atomic oxygen flux is a function of orbit altitude, the orientation of the orbit plan to the Sun, solar and geomagnetic activity, and the angle between exposed surfaces and the spacecraft heading. We have developed a computer model to predict the atomic oxygen exposure of spacecraft in low Earth orbit. The application of this computer model is discussed.
Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides
Sokalski, W. A.; Keller, D. A.; Ornstein, R. L.; Rein, R.
1993-01-01
The defects in atomic monopole models of molecular charge distribution have been analyzed for several model-blocked peptides and compared with accurate quantum chemical values. The results indicate that the angular characteristics of the molecular electrostatic potential around functional groups capable of forming hydrogen bonds can be considerably distorted within various models relying upon isotropic atomic charges only. It is shown that these defects can be corrected by augmenting the atomic point charge models by cumulative atomic multipole moments (CAMMs). Alternatively, sets of off-center atomic point charges could be automatically derived from respective multipoles, providing approximately equivalent corrections. For the first time, correlated atomic multipoles have been calculated for N-acetyl, N'-methylamide-blocked derivatives of glycine, alanine, cysteine, threonine, leucine, lysine, and serine using the MP2 method. The role of the correlation effects in the peptide molecular charge distribution are discussed.
Analysis of Bullwhip Effect for Two-level Supply Chain with Multi-distributed Centers
Institute of Scientific and Technical Information of China (English)
LirongCui
2004-01-01
The bullwhip effect is studied for two-level supply chain with multi-distributed centers. First the model for two-level supply chain with multi-distributed centers is established under some assumptions, then the mathematical description is given for it. Finally a simple example is showed to illustrate the results obtained in the paper.
H, R. Baghshahi; M, K. Tavassoly; A, Behjat
2014-07-01
The interaction between a two-level atom and a single-mode field in the k-photon Jaynes—Cummings model (JCM) in the presence of the Stark shift and a Kerr medium is studied. All terms in the Hamiltonian, such as the single-mode field, its interaction with the atom, the contribution of the Stark shift and the Kerr medium effects are considered to be f-deformed. In particular, the effect of the initial state of the radiation field on the dynamical evolution of some physical properties such as atomic inversion and entropy squeezing are investigated by considering different initial field states (coherent, squeezed and thermal states).
Effect of Squeezing on the Atomic and the Entanglement Dynamics in the Jaynes-Cummings Model
Subeesh, T; Ahmed, A B M; Satyanarayana, M Venkata
2012-01-01
The dynamics of the Jaynes-Cummings interaction of a two-level atom interacting with a single mode of the radiation field is investigated, as the state of the field is gradually changed from a coherent state to a squeezed coherent state. The effect of mild squeezing on the coherent light is shown to be striking: the photon number distribution gets localized and it peaks maximally for a particular value of squeezing. The atomic inversion retains its structure for a longer time. The mean linear entropy shows that the atom has a tendency to get disentangled from field within the collapse region and also in the revival region, for mild squeezing. These properties are absent for the case of a coherent state or for an excessively squeezed coherent state. We also elucidate a connection between these properties and the photon statistics of the mildly squeezed coherent state; these states have the minimum variance and are also maximally sub-Poissonian.
Kinetic model of the bichromatic dark trap for atoms
Krasnov, I. V.
2017-08-01
A kinetic model of atom confinement in a bichromatic dark trap (BDT) is developed with the goal of describing its dissipative properties. The operating principle of the deep BDT is based on using the combination of multiple bichromatic cosine-Gaussian optical beams (CGBs) for creating high-potential barriers, which is described in our previous work (Krasnov 2016 Laser Phys. 26 105501). In the indicated work, particle motion in the BDT is described in terms of classical trajectories. In the present study, particle motion is analyzed by means of the Wigner function (phase-space distribution function (DF)), which allows one to properly take into account the quantum fluctuations of optical forces. Besides, we consider an improved scheme of the BDT, where CGBs create, apart from plane potential barriers, a narrow cooling layer. We find an asymptotic solution of the Fokker-Planck equation for the DF and show that the DF of particles deeply trapped in a BDT with a cooling layer is the Tsallis distribution with the effective temperature, which can be considerably lower than in a BDT without a cooling layer. Moreover, it can be adjusted by slightly changing the CGBs’ radii. We also study the effect of particle escape from the trap due to the scattering of resonant photons and show that the particle lifetime in a BDT can exceed several tens of hours when it is limited by photon scattering.
Modeling of Two Level Grid Connected PV System and Designing the Key Links%两级式光伏并网系统建模及关键环节的设计
Institute of Scientific and Technical Information of China (English)
孙亮; 袁文强; 吴长鹏
2016-01-01
Set up two-stage photovoltaic grid-connected system model,the control strategy and the key technol-ogy of photovoltaic grid-connected has been studied. Firstly, the front stage adopt DC / DC boost, and with MPPT ( Maximum Power Point Tracking) system to improve the efficiency of the PV system. The traditional MPPT algorithm has been improved,adopted a voltage disturbance observation algorithm which combining with genetic algorithm,even the weather changes greatly,the algorithm is able to accurately track and control the maximum power point. The next stage links adopt single-phase bridge inverter inverts,using the phase-locked loop ( PLL) to achieve the grid current and grid voltage have same phase,because of the grid voltage will in-terfere the grid current,the feedforward compensation of grid voltage has been put forward. Finally,the model using MATLAB simulink simulation software to verify,the method is feasible has been proved.%搭建了两级式光伏并网系统模型，研究其控制策略，分析光伏并网的关键技术环节。前级首先采用DC/DC升压环节，并配合MPPT(最大功率点跟踪)装置来提升光伏系统的工作效率。对传统的MPPT算法进行了改进，采用了与遗传算法相结合的电压干扰观测法，即使外界环境剧烈变化，该算法都能对最大功率点进行准确跟踪控制。后级逆变环节采用单相桥式逆变，利用PLL(锁相环)实现并网电流和电网电压同相位，针对电网电压会对并网电流造成干扰，提出了电网电压前馈补偿控制。最后利用MATLAB软件中simulink模块对模型进行仿真验证，证明了方法的可行性。
Institute of Scientific and Technical Information of China (English)
王忠纯; 王琪; 张永生; 郭光灿
2005-01-01
We study the properties of atoms and cavity field in the two-atom Tavis-Cummings model where the two atoms interact with each other and are also driven by an external classical field. We consider the special case that the cavity is initially in a coherent state. The atomic inversion, the average photons number and the Mandel parameter in the driven Tavis-Cummings model are given and analysed numerically. We pay special attention to the dynamical behaviour of the atoms and the cavity field modified by the external field.
APPROXIMATE MODEL OF INTENSE FIELD STABILIZATION FOR.HYDlROGEN ATOM
Institute of Scientific and Technical Information of China (English)
XIE BAI-SONG
2000-01-01
An approximate model is proposed to study the stabilization problem of hydrogen atoms under monochromatic intense laser field.The stabilization regime for system parameters such as laser field strength,laser field frequency and atomic magnetic quantum number are obtained by stability analysis of fixed points of the model.The results are consistent with those obtained by other methods.
Improving the Ni I atomic model for solar and stellar atmospheric models
Vieytes, Mariela C
2013-01-01
Neutral nickel (Ni I) is abundant in the solar atmosphere and is one of the important elements that contribute to the emission and absorption of radiation in the spectral range between 1900 and 3900 A. Previously, the Solar Radiation Physical Modeling (SRPM) models of the solar atmosphere considered only few levels of this species. Here we improve the Ni I atomic model by taking into account 61 levels and 490 spectral lines. We compute the populations of these levels in full NLTE using the SRPM code and compare the resulting emerging spectrum with observations. The present atomic model improves significantly the calculation of the solar spectral irradiance at near-UV wavelengths that are important for Earth atmo spheric studies, and particularly for ozone chemistry.
Modeling Strongly Correlated Fermi Systems Using Ultra-Cold Atoms
2008-06-28
exceeds the optical scattering rate Γsc). For the lattice described above, the Lamb Dicke parameter ER/hν = 0.12 and the festina lente criterion Γsc...zero entropy ). Initialization of the quantum register for quantum computations requires a gas of neutral atoms in a near-zero- entropy state...zero- entropy state is prepared by selectively removing atoms in the second band from the lattice potential. optical lattice experiments have
Classical-field model of the hydrogen atom
Rashkovskiy, Sergey A.
2017-02-01
It is shown that all of the basic properties of the hydrogen atom can be consistently described in terms of classical electrodynamics if instead of considering the electron to be a particle, we consider an electrically charged classical wave field—an "electron wave"—which is held by the electrostatic field of the proton. It is shown that quantum mechanics must be considered not as a theory of particles but as a classical field theory in the spirit of classical electrodynamics. In this case, we are not faced with difficulties in interpreting the results of the theory. In the framework of classical electrodynamics, all of the well-known regularities of the spontaneous emission of the hydrogen atom are obtained, which is usually derived in the framework of quantum electrodynamics. It is shown that there are no discrete states and discrete energy levels of the atom: the energy of the atom and its states change continuously. An explanation of the conventional corpuscular-statistical interpretation of atomic phenomena is given. It is shown that this explanation is only a misinterpretation of continuous deterministic processes. In the framework of classical electrodynamics, the nonlinear Schrödinger equation is obtained, which accounts for the inverse action of self-electromagnetic radiation of the electron wave and completely describes the spontaneous emissions of an atom.
Two-Level Fingerprinting Codes: Non-Trivial Constructions
Rochanakul, Penying
2011-01-01
We extend the concept of two-level fingerprinting codes, introduced by Anthapadmanabhan and Barg (2009) in context of traceability (TA) codes, to other types of fingerprinting codes, namely identifiable parent property (IPP) codes, secure-frameproof (SFP) codes, and frameproof (FP) codes. We define and propose the first explicit non-trivial construction for two-level IPP, SFP and FP codes.
Grace, M; Kosut, R L; Lidar, D A; Rabitz, H; Walmsley, I A; Brif, Constantin; Grace, Matthew; Kosut, Robert L.; Lidar, Daniel A.; Rabitz, Herschel; Walmsley, Ian A.
2007-01-01
Methods of optimal control are applied to a model system of interacting two-level particles (e.g., spin-half atomic nuclei or electrons or two-level atoms) to produce high-fidelity quantum gates while simultaneously negating the detrimental effect of decoherence. One set of particles functions as the quantum information processor, whose evolution is controlled by a time-dependent external field. The other particles are not directly controlled and serve as an effective environment, coupling to which is the source of decoherence. The control objective is to generate target one- and two-qubit unitary gates in the presence of strong environmentally-induced decoherence and under physically motivated restrictions on the control field. The quantum-gate fidelity, expressed in terms of a novel state-independent distance measure, is maximized with respect to the control field using combined genetic and gradient algorithms. The resulting high-fidelity gates demonstrate the feasibility of precisely guiding the quantum ev...
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Rupp, Matthias; Müller, Klaus-Robert; von Lilienfeld, O Anatole
2011-01-01
We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schr\\"odinger equation is mapped onto a non-linear statistical regression problem of reduced complexity. Regression models are trained on and compared to atomization energies computed with hybrid density-functional theory. Cross-validation over more than seven thousand small organic molecules yields a mean absolute error of ~10 kcal/mol. Applicability is demonstrated for the prediction of molecular atomization potential energy curves.
Modeling and understanding of effects of randomness in arrays of resonant meta-atoms
DEFF Research Database (Denmark)
Tretyakov, Sergei A.; Albooyeh, Mohammad; Alitalo, Pekka;
2013-01-01
In this review presentation we will discuss approaches to modeling and understanding electromagnetic properties of 2D and 3D lattices of small resonant particles (meta-atoms) in transition from regular (periodic) to random (amorphous) states. Nanostructured metasurfaces (2D) and metamaterials (3D......) are arrangements of optically small but resonant particles (meta-atoms). We will present our results on analytical modeling of metasurfaces with periodical and random arrangements of electrically and magnetically resonant meta-atoms with identical or random sizes, both for the normal and oblique-angle excitations......) of the arrangements of meta-atoms....
Mapping trapped atomic gas with spin-orbit coupling to quantum Rabi-like model
Hu, Haiping; Chen, Shu
2013-01-01
We construct a connection of the ultracold atomic system in a harmonic trap with Raman-induced spin-orbit coupling to the quantum Rabi-like model. By mapping the trapped atomic system to a Rabi-like model, we can get the exact solution of the Rabi-like model following the methods to solve the quantum Rabi model. The existence of such a mapping implies that we can study the basic model in quantum optics by using trapped atomic gases with spin-orbit coupling.
Modeling molecular crystals formed by spin-active metal complexes by atom-atom potentials
Sinitskiy, Anton V; Tokmachev, Andrei M; Dronskowski, Richard
2009-01-01
We apply the atom-atom potentials to molecular crystals of iron (II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)$_{2}$(NCS)$_{2}$ (phen = 1,10-phenanthroline), Fe(btz)$_{2}$(NCS)$_{2}$ (btz = 5,5$^{\\prime }$,6,6$^{\\prime}$-tetrahydro-4\\textit{H},4$^{\\prime}$\\textit{H}-2,2$^{\\prime }$-bi-1,3-thiazine), and Fe(bpz)$_{2}$(bipy) (bpz = dihydrobis(1-pyrazolil)borate, and bipy = 2,2$^{\\prime}$-bipyridine). All molecular geometries are taken from the X-ray experimental data and assumed to be frozen. The unit cell dimensions and angles, positions of the centers of masses of molecules, and the orientations of molecules corresponding to the minimum energy at 1 atm and 1 GPa are calculated. The optimized crystal structures are in a good agreement with the experimental data. Sources of the residual discrepancies between the calculated and experimental structures are discussed. The intermolecular contributions to the enthalpy of the spin transiti...
'Bubble chamber model' of fast atom bombardment induced processes.
Kosevich, Marina V; Shelkovsky, Vadim S; Boryak, Oleg A; Orlov, Vadim V
2003-01-01
A hypothesis concerning FAB mechanisms, referred to as a 'bubble chamber FAB model', is proposed. This model can provide an answer to the long-standing question as to how fragile biomolecules and weakly bound clusters can survive under high-energy particle impact on liquids. The basis of this model is a simple estimation of saturated vapour pressure over the surface of liquids, which shows that all liquids ever tested by fast atom bombardment (FAB) and liquid secondary ion mass spectrometry (SIMS) were in the superheated state under the experimental conditions applied. The result of the interaction of the energetic particles with superheated liquids is known to be qualitatively different from that with equilibrium liquids. It consists of initiation of local boiling, i.e., in formation of vapour bubbles along the track of the energetic particle. This phenomenon has been extensively studied in the framework of nuclear physics and provides the basis for construction of the well-known bubble chamber detectors. The possibility of occurrence of similar processes under FAB of superheated liquids substantiates a conceptual model of emission of secondary ions suggested by Vestal in 1983, which assumes formation of bubbles beneath the liquid surface, followed by their bursting accompanied by release of microdroplets and clusters as a necessary intermediate step for the creation of molecular ions. The main distinctive feature of the bubble chamber FAB model, proposed here, is that the bubbles are formed not in the space and time-restricted impact-excited zone, but in the nearby liquid as a 'normal' boiling event, which implies that the temperature both within the bubble and in the droplets emerging on its burst is practically the same as that of the bulk liquid sample. This concept can resolve the paradox of survival of intact biomolecules under FAB, since the part of the sample participating in the liquid-gas transition via the bubble mechanism has an ambient temperature
Two-level cervical disc replacement: perspectives and patient selection
Directory of Open Access Journals (Sweden)
Narain AS
2017-02-01
Full Text Available Ankur S Narain, Fady Y Hijji, Daniel D Bohl, Kelly H Yom, Krishna T Kudaravalli, Kern Singh Department of Orthopedic Surgery, Rush University Medical Center, Chicago, IL, USA Introduction: Cervical disc replacement (CDR is an emerging treatment option for cervical degenerative disease. Postulated benefits of cervical disc replacement compared to anterior cervical discectomy and fusion include preserved motion at the operative segments and decreased motion at adjacent levels. Multiple studies have been performed investigating the outcomes of CDR in single-level pathology. The investigation of the use of CDR in two-level pathology is an emerging topic within the literature.Purpose: To critically evaluate the literature regarding two-level CDR in order to determine its utility compared to two-level cervical arthrodesis. Patient selection factors including indications and contraindications will also be explored.Methods: The PubMed database was searched for all articles published on the subject of two-level CDR up until October 2016. Studies were classified by publication year, study design, sample size, follow-up interval, and conflict of interest. Outcomes were recorded from each study, and included data on patient-reported outcomes, radiographic measurements, range of motion, peri- and postoperative complications, heterotopic ossification, adjacent segment disease, reoperation rate, and total intervention cost. Results: Fourteen studies were included in this review. All studies demonstrated at least noninferiority of two-level CDR compared to both two-level arthrodesis and single-level CDR. Patient selection in two-level CDR is driven by the inclusion and exclusion criteria presented in prospective, randomized controlled trials. The most common indication is subaxial degenerative disc disease over two contiguous levels presenting with radiculopathy or myelopathy. Furthermore, costs analyses trended toward at least noninferiority of two-level
Uncertainties in Atomic Data and Their Propagation Through Spectral Models. I.
Bautista, M. A.; Fivet, V.; Quinet, P.; Dunn, J.; Gull, T. R.; Kallman, T. R.; Mendoza, C.
2013-01-01
We present a method for computing uncertainties in spectral models, i.e., level populations, line emissivities, and emission line ratios, based upon the propagation of uncertainties originating from atomic data.We provide analytic expressions, in the form of linear sets of algebraic equations, for the coupled uncertainties among all levels. These equations can be solved efficiently for any set of physical conditions and uncertainties in the atomic data. We illustrate our method applied to spectral models of Oiii and Fe ii and discuss the impact of the uncertainties on atomic systems under different physical conditions. As to intrinsic uncertainties in theoretical atomic data, we propose that these uncertainties can be estimated from the dispersion in the results from various independent calculations. This technique provides excellent results for the uncertainties in A-values of forbidden transitions in [Fe ii]. Key words: atomic data - atomic processes - line: formation - methods: data analysis - molecular data - molecular processes - techniques: spectroscopic
Two-level modelling of real estate taxtation
DEFF Research Database (Denmark)
Gall, Jaroslav; Stubkjær, Erik
2006-01-01
Real estate taxes recurrently attract attention, because they are a source of potentially increased revenue for local and national government. Most experts agree that it is necessary to switch from using normative values for taxation to a market-value-based taxation of real property with computer...
Bistable perception modeled as competing stochastic integrations at two levels.
Directory of Open Access Journals (Sweden)
Guido Gigante
2009-07-01
Full Text Available We propose a novel explanation for bistable perception, namely, the collective dynamics of multiple neural populations that are individually meta-stable. Distributed representations of sensory input and of perceptual state build gradually through noise-driven transitions in these populations, until the competition between alternative representations is resolved by a threshold mechanism. The perpetual repetition of this collective race to threshold renders perception bistable. This collective dynamics - which is largely uncoupled from the time-scales that govern individual populations or neurons - explains many hitherto puzzling observations about bistable perception: the wide range of mean alternation rates exhibited by bistable phenomena, the consistent variability of successive dominance periods, and the stabilizing effect of past perceptual states. It also predicts a number of previously unsuspected relationships between observable quantities characterizing bistable perception. We conclude that bistable perception reflects the collective nature of neural decision making rather than properties of individual populations or neurons.
Dynamics of Two-Level Trapped Ion in a Standing Wave Laser in Noncommutative Space
Institute of Scientific and Technical Information of China (English)
YANG Xiao-Xue; WU Ying
2007-01-01
We study the dynamics of a two-level trapped ion in a standing wave electromagnetic field in two-dimensional (2D) noncommutative spaces in the Lamb-Dicke regime under the rotating wave approximation. We obtain the explicit analytical expressions for the energy spectra, energy eigenstates, unitary time evolution operator, atomic inversion, and phonon number operators. The Rabi oscillations, the collapse, and revivals in the average atomic inversion and the average phonon number are explicitly shown to contain the information of the parameter of the space noncommutativity,which sheds light on proposing new schemes based on the dynamics of trappedion to test the noncommutativity.
The Two-level Management System of University and School
Institute of Scientific and Technical Information of China (English)
Yang Xu
2013-01-01
With the development of our country's higher e-ducation, the school also presents the great-leap-forward devel-opment trend. The previous denotative development has changed into the way of connotative development. The two-level management system of university and school is the most common management mode in many colleges. This paper intro-duces the advantage of this mode in the objective view, analyzes the problems existing in the practice operation, put forward countermeasures to improve the two-level management and proposes a method to build the two-level management system.
Energy Technology Data Exchange (ETDEWEB)
Mohammadi, M [Department of Physics, Islamic Azad University-Shahreza Branch, Shahreza, Isfahan (Iran, Islamic Republic of)], E-mail: majid471702@yahoo.com
2009-07-28
The effective mass that approximately describes the influence of a classical homogeneous gravitational field on an interacting atom-radiation field system is determined within the framework of the Jaynes-Cummings model. By taking into account both the atomic motion and the gravitational field, a full quantum treatment of the internal and external dynamics of the atom is presented. By exactly solving the Schroedinger equation in the interaction picture, the evolving state of the system is found. The influence of a classical homogeneous gravitational field on the energy eigenvalues, the effective mass of the atom-radiation field system and the Wigner distribution of the radiation field are studied, when the initial condition is such that the radiation field is prepared in a coherent state and the two-level atom is in a coherent superposition of the excited and ground states.
Jin, Lin; Auerbach, Scott M; Monson, Peter A
2011-04-07
We present an atomic lattice model for studying the polymerization of silicic acid in sol-gel and related processes for synthesizing silica materials. Our model is based on Si and O atoms occupying the sites of a body-centered-cubic lattice, with all atoms arranged in SiO(4) tetrahedra. This is the simplest model that allows for variation in the Si-O-Si angle, which is largely responsible for the versatility in silica polymorphs. The model describes the assembly of polymerized silica structures starting from a solution of silicic acid in water at a given concentration and pH. This model can simulate related materials-chalcogenides and clays-by assigning energy penalties to particular ring geometries in the polymerized structures. The simplicity of this approach makes it possible to study the polymerization process to higher degrees of polymerization and larger system sizes than has been possible with previous atomistic models. We have performed Monte Carlo simulations of the model at two concentrations: a low density state similar to that used in the clear solution synthesis of silicalite-1, and a high density state relevant to experiments on silica gel synthesis. For the high concentration system where there are NMR data on the temporal evolution of the Q(n) distribution, we find that the model gives good agreement with the experimental data. The model captures the basic mechanism of silica polymerization and provides quantitative structural predictions on ring-size distributions in good agreement with x-ray and neutron diffraction data.
Resolution-Adapted All-Atomic and Coarse-Grained Model for Biomolecular Simulations.
Shen, Lin; Hu, Hao
2014-06-10
We develop here an adaptive multiresolution method for the simulation of complex heterogeneous systems such as the protein molecules. The target molecular system is described with the atomistic structure while maintaining concurrently a mapping to the coarse-grained models. The theoretical model, or force field, used to describe the interactions between two sites is automatically adjusted in the simulation processes according to the interaction distance/strength. Therefore, all-atomic, coarse-grained, or mixed all-atomic and coarse-grained models would be used together to describe the interactions between a group of atoms and its surroundings. Because the choice of theory is made on the force field level while the sampling is always carried out in the atomic space, the new adaptive method preserves naturally the atomic structure and thermodynamic properties of the entire system throughout the simulation processes. The new method will be very useful in many biomolecular simulations where atomistic details are critically needed.
CONSENSUS FORMATION OF TWO-LEVEL OPINION DYNAMICS
Institute of Scientific and Technical Information of China (English)
Yilun SHANG
2014-01-01
Opinion dynamics have received significant attention in recent years. This pa-per proposes a bounded confidence opinion model for a group of agents with two different confidence levels. Each agent in the population is endowed with a confidence interval around her opinion with radius αd or (1-α)d, where α ∈ (0, 1/2] represents the differentiation of confidence levels. We analytically derived the critical confidence bound dc =1/(4α) for the two-level opinion dynamics on Z. A single opinion cluster is formed with probability 1 above this critical value regardless of the ratio p of agents with high/low confidence. Extensive numerical simulations are performed to illustrate our theoretical results. Noticed is a clear impact of p on the collective behavior: more agents with high confidence lead to harder agreement. It is also experimentally revealed that the sharpness of the threshold dc increases with αbut does not depend on p.
Atomic charges for modeling metal–organic frameworks: Why and how
Energy Technology Data Exchange (ETDEWEB)
Hamad, Said, E-mail: said@upo.es; Balestra, Salvador R.G.; Bueno-Perez, Rocio; Calero, Sofia; Ruiz-Salvador, A. Rabdel
2015-03-15
Atomic partial charges are parameters of key importance in the simulation of Metal–Organic Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly than van der Waals interactions. But despite its relevance, there is no method to unambiguously assign charges to each atom, since atomic charges are not quantum observables. There are several methods that allow the calculation of atomic charges, most of them starting from the electronic wavefunction or the electronic density or the system, as obtained with quantum mechanics calculations. In this work, we describe the most common methods employed to calculate atomic charges in MOFs. In order to show the influence that even small variations of structure have on atomic charges, we present the results that we obtained for DMOF-1. We also discuss the effect that small variations of atomic charges have on the predicted structural properties of IRMOF-1. - Graphical abstract: We review the different method with which to calculate atomic partial charges that can be used in force field-based calculations. We also present two examples that illustrate the influence of the geometry on the calculated charges and the influence of the charges on structural properties. - Highlights: • The choice of atomic charges is crucial in modeling adsorption and diffusion in MOFs. • Methods for calculating atomic charges in MOFs are reviewed. • We discuss the influence of the framework geometry on the calculated charges. • We discuss the influence of the framework charges on structural the properties.
Analytical model for relativistic corrections to the nuclear magnetic shielding constant in atoms
Energy Technology Data Exchange (ETDEWEB)
Romero, Rodolfo H. [Facultad de Ciencias Exactas, Universidad Nacional del Nordeste, Avenida Libertad 5500 (3400), Corrientes (Argentina)]. E-mail: rhromero@exa.unne.edu.ar; Gomez, Sergio S. [Facultad de Ciencias Exactas, Universidad Nacional del Nordeste, Avenida Libertad 5500 (3400), Corrientes (Argentina)
2006-04-24
We present a simple analytical model for calculating and rationalizing the main relativistic corrections to the nuclear magnetic shielding constant in atoms. It provides good estimates for those corrections and their trends, in reasonable agreement with accurate four-component calculations and perturbation methods. The origin of the effects in deep core atomic orbitals is manifestly shown.
Seldam, C.A. ten; Groot, S.R. de
From Jensen's and Gombás' modification of the statistical Thomas-Fermi atom model, a theory for compressed atoms is developed by changing the boundary conditions. Internal kinetic energy and polarizability of argon are calculated as functions of pressure. At 1000 atm. an internal kinetic energy of
Nonclassical Effects of a Four-Level Excited-Doublet Atom Model
Institute of Scientific and Technical Information of China (English)
ZHANG Jian-Song; XU Jing-Bo
2006-01-01
We adopt a dynamical algebraic method to study a four-level excited-doublet atom model and obtain the explicit expressions of the time-evolution operator and the density operator for the system. The nonclassical effects of the system, such as collapses and revivals of the atomic inversion and squeezing of the radiation field, are also discussed.
Identifying Atomic Structure as a Threshold Concept: Student Mental Models and Troublesomeness
Park, Eun Jung; Light, Gregory
2009-01-01
Atomic theory or the nature of matter is a principal concept in science and science education. This has, however, been complicated by the difficulty students have in learning the concept and the subsequent construction of many alternative models. To understand better the conceptual barriers to learning atomic structure, this study explores the…
Engineering the Dynamics of Effective Spin-Chain Models for Strongly Interacting Atomic Gases
DEFF Research Database (Denmark)
Volosniev, A. G.; Petrosyan, D.; Valiente, M.
2015-01-01
We consider a one-dimensional gas of cold atoms with strong contact interactions and construct an effective spin-chain Hamiltonian for a two-component system. The resulting Heisenberg spin model can be engineered by manipulating the shape of the external confining potential of the atomic gas. We...
Mg I as a probe of the solar chromosphere - The atomic model
Mauas, Pablo J.; Avrett, Eugene H.; Loeser, Rudolf
1988-01-01
This paper presents a complete atomic model for Mg I line synthesis, where all the atomic parameters are based on recent experimental and theoretical data. It is shown how the computed profiles at 4571 A and 5173 A are influenced by the choice of these parameters and the number of levels included in the model atom. In addition, observed profiles of the 5173 A b2 line and theoretical profiles for comparison (based on a recent atmospheric model for the average quiet sun) are presented.
Santhanam, K S V; Chen, Xu; Gupta, S
2014-04-01
Ab initio studies of ferromagnetic atom interacting with carbon nanotubes have been reported in the literature that predict when the interaction is strong, a higher hybridization with confinement effect will result in spin polarization in the ferromagnetic atom. The spin polarization effect on the thermal oxidation to form its oxide is modeled here for the ferromagnetic atom and its alloy, as the above studies predict the 4s electrons are polarized in the atom. The four models developed here provide a pathway for distinguishing the type of interaction that exists in the real system. The extent of spin polarization in the ferromagnetic atom has been examined by varying the amount of carbon nanotubes in the composites in the thermogravimetric experiments. In this study we report the experimental results on the CoNi alloy which appears to show selective spin polarization. The products of the thermal oxidation has been analyzed by Fourier Transform Infrared Spectroscopy.
UNIFIED MODEL FOR SPLASH DROPLETS AND SUSPENDED MIST OF ATOMIZED FLOW
Institute of Scientific and Technical Information of China (English)
LIU Shi-he; SUN Xiao-fei; LUO Jing
2008-01-01
In this article, the unified mathematical model for splash droplets and suspended mist of atomized flow was established, which classifies the atomized sources into the splash source and the suspended source. For the splash source, the Lagrangian method was used to simulate the random motion of splash water droplets, and for the suspended source the theory of air-water two-phase flow was used to simulate the mist flow moving in particle clouds. The rainfall intensity of the atomized flow was obtained by summarizing the rainfall intensities relative to the above two types of atomized sources. Both experimental data and prototype observation data were used for the verification of the mathematical model. For both the distribution of rainfall intensity, and the outer edge of the atomized flow, the simulation results are in agreement with the experimental data or prototype observation data.
An Analytical Model for Adsorption and Diffusion of Atoms/Ions on Graphene Surface
Directory of Open Access Journals (Sweden)
Yan-Zi Yu
2015-01-01
Full Text Available Theoretical investigations are made on adsorption and diffusion of atoms/ions on graphene surface based on an analytical continuous model. An atom/ion interacts with every carbon atom of graphene through a pairwise potential which can be approximated by the Lennard-Jones (L-J potential. Using the Fourier expansion of the interaction potential, the total interaction energy between the adsorption atom/ion and a monolayer graphene is derived. The energy-distance relationships in the normal and lateral directions for varied atoms/ions, including gold atom (Au, platinum atom (Pt, manganese ion (Mn2+, sodium ion (Na1+, and lithium-ion (Li1+, on monolayer graphene surface are analyzed. The equilibrium position and binding energy of the atoms/ions at three particular adsorption sites (hollow, bridge, and top are calculated, and the adsorption stability is discussed. The results show that H-site is the most stable adsorption site, which is in agreement with the results of other literatures. What is more, the periodic interaction energy and interaction forces of lithium-ion diffusing along specific paths on graphene surface are also obtained and analyzed. The minimum energy barrier for diffusion is calculated. The possible applications of present study include drug delivery system (DDS, atomic scale friction, rechargeable lithium-ion graphene battery, and energy storage in carbon materials.
Some entanglement features of three-atoms Tavis-Cummings model: Cooperative case
Youssef, M; Metwally, N
2009-01-01
In this paper we consider a system of identical three two-level atoms interacting at resonance with a single-mode of the quantized field in a lossless cavity. The initial cavity field is prepared in the coherent state while the atoms are taken initially to be either in the uppermost excited state "$|eee>$" or The $\\textmd{GHZ}$-state or the $\\textmd{W}$-state. For this system we investigate different kinds of atomic inversion and entanglement, which arise between the different parts of the system due to the interaction. Also the relationship, between entanglement and some other nonclassical effects in the statistical properties, such as collapses and revivals in the atomic inversion where superharmonic effects appear, is discussed. The $Q$-functions for different cases are discussed. Most remarkably it is found that the $\\textmd{GHZ}$-state is more robust against energy losses, showing almost coherent trapping and Schr\\"odinger-cat states can not be produced from such state. Also the entanglement of $\\textmd{...
Roy, Kunal; Ghosh, Gopinath
2008-11-01
In this communication, we have developed quantitative predictive models using human lethal concentration values of 26 organic compounds including some pharmaceuticals with extended topochemical atom (ETA) indices applying different chemometric tools and compared the extended topochemical atom models with the models developed from non-extended topochemical atom ones. Extended topochemical atom descriptors were also tried in combination with non-extended topochemical atom descriptors to develop better predictive models. The use of extended topochemical atom descriptors along with non-extended topochemical atom ones improved equation statistics and cross-validation quality. The best model with sound statistical quality was developed from partial least squares regression using extended topochemical atom descriptors in combination non-extended topochemical atom ones. Finally, to check true predictability of the ETA parameters, the data set was divided into training (n = 19) and test (n = 7) sets. Partial least squares and genetic partial least squares models were developed from the training set using extended topochemical atom indices and the models were validated using the test set. The extended topochemical atom models developed from different statistical tools suggest that the toxicity increases with bulk, chloro functionality, presence of electronegative atoms within a chain or ring and unsaturation, and decreases with hydroxy functionality and branching. The results suggest that the extended topochemical atom descriptors are sufficiently rich in chemical information to encode the structural features for QSAR/QSPR/QSTR modeling.
Nonvolatile optical memory via recoil-induced resonance in a pure two-level system
de Almeida, A. J. F.; Maynard, M.-A.; Banerjee, C.; Felinto, D.; Goldfarb, F.; Tabosa, J. W. R.
2016-12-01
We report on the storage of light via the phenomenon of recoil-induced resonance in a pure two-level system of cold cesium atoms. We use a strong coupling beam and a weak probe beam to couple different external momentum states of the cesium atom via two-photon Raman interaction which leads to the storage of the optical information of the probe beam. We have also measured the probe transmission spectrum, as well as the light storage spectrum which reveals very narrow subnatural resonance features showing absorption and gain. We have demonstrated that this memory presents the unique property of being insensitive to the reading process, which does not destroy the stored information leading to a memory lifetime limited only by the atomic thermal motion.
Present status on atomic and molecular data relevant to fusion plasma diagnostics and modeling
Energy Technology Data Exchange (ETDEWEB)
Tawara, H. [ed.
1997-01-01
This issue is the collection of the paper presented status on atomic and molecular data relevant to fusion plasma diagnostics and modeling. The 10 of the presented papers are indexed individually. (J.P.N.)
Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms
CSIR Research Space (South Africa)
Tokarev, A
2015-03-01
Full Text Available Boron-substituted graphene decorated with potassium metal atoms was considered as a novel material for hydrogen storage. Density functional theory calculations were used to model key properties of the material, such as geometry, hydrogen packing...
Computational model for noncontact atomic force microscopy: energy dissipation of cantilever.
Senda, Yasuhiro; Blomqvist, Janne; Nieminen, Risto M
2016-09-21
We propose a computational model for noncontact atomic force microscopy (AFM) in which the atomic force between the cantilever tip and the surface is calculated using a molecular dynamics method, and the macroscopic motion of the cantilever is modeled by an oscillating spring. The movement of atoms in the tip and surface is connected with the oscillating spring using a recently developed coupling method. In this computational model, the oscillation energy is dissipated, as observed in AFM experiments. We attribute this dissipation to the hysteresis and nonconservative properties of the interatomic force that acts between the atoms in the tip and sample surface. The dissipation rate strongly depends on the parameters used in the computational model.
Jung, Hyunseung; In, Chihun; Choi, Hyunyong; Lee, Hojin
2014-06-09
Recently metamaterials have inspired worldwide researches due to their exotic properties in transmitting, reflecting, absorbing or refracting specific electromagnetic waves. Most metamaterials are known to have anisotropic properties, but existing anisotropy models are applicable only to a single meta-atom and its properties. Here we propose an anisotropy model for asymmetrical meta-atom clusters and their polarization dependency. The proposed anisotropic meta-atom clusters show a unique resonance property in which their frequencies can be altered for parallel polarization, but fixed to a single resonance frequency for perpendicular polarization. The proposed anisotropic metamaterials are expected to pave the way for novel optical systems.
QSPR modeling mineral crystal lattice energy by optimal descriptors of the graph of atomic orbitals
Toropova, A. P.; Toropov, A. A.; Maksudov, S. Kh.
2006-09-01
Models of the crystal lattice of minerals of general formula of A mC n: m, n = 1,2: A = Li, K, Na, Mg, Ca, Mn, Cu, Zn, Sr, Cd, Ba, Hg, Pb, Cs, and Rb ; C = Be, O, F, S, Cl, Br, and I; as a mathematical function of their structure have been constructed. Two elucidations of molecular structure have been used: molecular graph (vertexes are atoms, i.e., Li, Na, K, etc.) and graph of atomic orbitals, GAO (vertexes are atomic orbitals, i.e., 1s 2, 2p 5, 3d 10, etc). Statistical characteristics of the GAO-based models are better.
Urzhumtsev, Alexandre; Afonine, Pavel V; Van Benschoten, Andrew H; Fraser, James S; Adams, Paul D
2016-09-01
Researcher feedback has indicated that in Urzhumtsev et al. [(2015) Acta Cryst. D71, 1668-1683] clarification of key parts of the algorithm for interpretation of TLS matrices in terms of elemental atomic motions and corresponding ensembles of atomic models is required. Also, it has been brought to the attention of the authors that the incorrect PDB code was reported for one of test models. These issues are addressed in this article.
An atomic model of brome mosaic virus using direct electron detection and real-space optimization
Wang, Zhao; Hryc, Corey F.; Bammes, Benjamin; Afonine, Pavel V.; Jakana, Joanita; Chen, Dong-Hua; Liu, Xiangan; Baker, Matthew L.; Kao, Cheng; Ludtke, Steven J; Schmid, Michael F.; Adams, Paul D.; Chiu, Wah
2014-01-01
Advances in electron cryo-microscopy have enabled structure determination of macromolecules at near-atomic resolution. However, structure determination, even using de novo methods, remains susceptible to model bias and overfitting. Here we describe a complete workflow for data acquisition, image processing, all-atom modelling and validation of brome mosaic virus, an RNA virus. Data were collected with a direct electron detector in integrating mode and an exposure beyond the traditional radiat...
Uniformity pattern and related criteria for two-level factorials
Institute of Scientific and Technical Information of China (English)
FANG; Kaitai; QIN; Hong
2005-01-01
In this paper,the study of projection properties of two-level factorials in view of geometry is reported.The concept of uniformity pattern is defined.Based on this new concept,criteria of uniformity resolution and minimum projection uniformity are proposed for comparing two-level factorials.Relationship between minimum projection uniformity and other criteria such as minimum aberration,generalized minimum aberration and orthogonality is made explict.This close relationship raises the hope of improving the connection between uniform design theory and factorial design theory.Our results provide a justification of orthogonality,minimum aberration,and generalized minimum aberration from a natural geometrical interpretation.
Kinetic modeling of primary and secondary oxygen atom fluxes at 1 AU
Balyukin, Igor; Katushkina, Olga; Alexashov, Dmitry; Izmodenov, Vladislav
2016-07-01
The first quantitative measurements of the interstellar heavy (oxygen and neon) neutral atoms obtained on the IBEX spacecraft were presented in Park et al. (ApJS, 2015). Qualitative analysis of these data shows that the secondary component of the interstellar oxygen atoms was also measured along with the primary interstellar atoms. This component is formed near the heliopause due to process of charge exchange of interstellar oxygen ions with hydrogen atoms and its existence in the heliosphere was previously predicted theoretically (Izmodenov et al, 1997, 1999, 2001). Quantitative analysis of fluxes of interstellar heavy neutral atoms is only possible with the help of a model which takes into account both filtration of the primary and origin of the secondary interstellar oxygen in the region of interaction of the solar wind with the local interstellar medium as well as a detailed simulation of the motion of interstellar atoms inside the heliosphere. This simulation must take into account the temporal and heliolatitudinal dependences of ionization, the process of charge exchange with the protons of the solar wind and the effect of the solar gravitational attraction. This paper presents the results of modeling interstellar oxygen and neon atoms in the heliospheric shock layer and inside the heliosphere based on a new three-dimensional kinetic-MHD model of the solar wind interaction with the local interstellar medium (Izmodenov and Alexashov, ApJS, 2015) and the comparison of this results with the data obtained on the IBEX spacecraft.
Does God Play Dice with Universe The Hydrogen Atomic Model of Bohr and de Broglie
Kamenov, P S
1999-01-01
In this paper it is shown that if one accept assumption of de Broglie that "unitary wave-particle" exists simultaneously and this coexistence is real, then one can find the mean life time of the hydrogen atom of Bohr (intensities). Something more, the acceptance of de Broglie's ideas show that a single excited hydrogen atom decays at exactly predictable moment (after excitation). The natural width of excited hydrogen atoms are found using the Bohr's model of this atom and de Broglie's ideas. The mean life time of the excited states is a characteristic only of a statistical ensemble of many atoms and coincide exactly with experimental data and can be used for analytical applications. It is shown also that resonant Mossbauer absorption in time domain provides a qualitative evidence of the existence of "own lifetime" for first excited states of the nuclei.
Classical trajectory perspective of atomic ionization in strong laser fields semiclassical modeling
Liu, Jie
2014-01-01
The ionization of atoms and molecules in strong laser fields is an active field in modern physics and has versatile applications in such as attosecond physics, X-ray generation, inertial confined fusion (ICF), medical science and so on. Classical Trajectory Perspective of Atomic Ionization in Strong Laser Fields covers the basic concepts in this field and discusses many interesting topics using the semiclassical model of classical trajectory ensemble simulation, which is one of the most successful ionization models and has the advantages of a clear picture, feasible computing and accounting for many exquisite experiments quantitatively. The book also presents many applications of the model in such topics as the single ionization, double ionization, neutral atom acceleration and other timely issues in strong field physics, and delivers useful messages to readers with presenting the classical trajectory perspective on the strong field atomic ionization. The book is intended for graduate students and researchers...
Sound speed and oscillation frequencies for solar models evolved with Los Alamos ATOMIC opacities
Guzik, Joyce A; Walczak, P; Wood, S R; Mussack, K; Farag, E
2016-01-01
Los Alamos National Laboratory has calculated a new generation of radiative opacities (OPLIB data using the ATOMIC code) for elements with atomic number Z=1-30 with improved physics input, updated atomic data, and finer temperature grid to replace the Los Alamos LEDCOP opacities released in the year 2000. We calculate the evolution of standard solar models including these new opacities, and compare with models evolved using the Lawrence Livermore National Laboratory OPAL (Iglesias and Rogers 1996) opacities. We use the solar abundance mixture of Asplund et al. (2009). The new Los Alamos ATOMIC opacities have steeper opacity derivatives than those of OPAL for temperatures and densities of the solar interior radiative zone. We compare the calculated nonadiabatic solar oscillation frequencies and solar interior sound speed to observed frequencies and helioseismic inferences. The calculated sound-speed profiles are similar for models evolved using either the updated Iben evolution code (see \\cite{Guzik2010}), or ...
A Comprehensive Guide to Factorial Two-Level Experimentation
Mee, Robert
2009-01-01
Statistical design of experiments is useful in virtually every quantitative field. This book focuses on two-level factorial designs that provide efficient plans for exploring the effects of many factors at once. It is suitable for engineers, physical scientists, and those who conduct experiments.
Modulated two-level system: exact work statistics.
Verley, Gatien; Van den Broeck, Christian; Esposito, Massimiliano
2013-09-01
We consider an open two-level system driven by a piecewise constant periodic field and described by a rate equation with Fermi, Bose, and Arrhenius rates, respectively. We derive an analytical expression for the generating function and large deviation function of the work performed by the field and show that a work fluctuation theorem holds.
Two-level convolution formula for nuclear structure function
Ma, Boqiang
1990-05-01
A two-level convolution formula for the nuclear structure function is derived in considering the nucleus as a composite system of baryon-mesons which are also composite systems of quark-gluons again. The results show that the European Muon Colaboration effect can not be explained by the nuclear effects as nucleon Fermi motion and nuclear binding contributions.
Experiments of Two-level Training in Hungarian Higher Education
Korcsog, Andras; And Others
1977-01-01
An experiment designed to train engineering students to two levels of achievement in three-year and five-year programs within a single institution is reported. Organizational and curricular problems created by such integrated schemes are examined. (Author/LBH)
Models of atoms in plasmas based on common formalism for bound and free electrons
Blenski, T.; Piron, R.; Caizergues, C.; Cichocki, B.
2013-12-01
Atom-in-plasma models: Thomas-Fermi (TF) and INFERNO, AJCI and VAAQP, that use the same formalism for all electrons are briefly described and analyzed from the point of view of their thermodynamic consistence. While the TF and VAAQP models may be derived from variational principle and respect the virial theorem, it appears that two earlier quantum extensions of the quasi-classical TF model, INFERNO and AJCI, are not fully variational. The problems of the two latter approaches are analyzed from the point of view of the VAAQP model. However all quantum models seem to give unrealistic description of atoms in plasma at low temperature and high plasma densities. These difficulties are connected with the Wigner-Seitz cavity approach to non-central ions that is present in all considered models. Comparison of some equation-of-state data from TF, INFERNO and VAAQP models are shown on a chosen example. We report also on the status of our research on the frequency-dependent linear-response theory of atoms in plasma. A new Ehrenfest-type sum rule, originally proposed in the quantum VAAQP model, was proven in the case of the response of the TF atom with the Bloch hydrodynamics (TFB) and checked by numerical example. The TFB case allows one to have a direct insight into the rather involved mathematics of the self-consistent linear response calculations in situations when both the central atom and its plasma vicinity are perturbed by an electric field.
Coexistence of photonic and atomic Bose-Einstein condensates in ideal atomic gases
Directory of Open Access Journals (Sweden)
N. Boichenko
2015-12-01
Full Text Available We have studied conditions of photon Bose-Einstein condensate formation that is in thermodynamic equilibrium with ideal gas of two-level Bose atoms below the degeneracy temperature. Equations describing thermodynamic equilibrium in the system were formulated; critical temperatures and densities of photonic and atomic gas subsystems were obtained analytically. Coexistence conditions of these photonic and atomic Bose-Einstein condensates were found. There was predicted the possibility of an abrupt type of photon condensation in the presence of Bose condensate of ground-state atoms: it was shown that the slightest decrease of the temperature could cause a significant gathering of photons in the condensate. This case could be treated as a simple model of the situation known as "stopped light" in cold atomic gas. We also showed how population inversion of atomic levels can be created by lowering the temperature. The latter situation looks promising for light accumulation in atomic vapor at very low temperatures.
O'Sullivan, Colm
2016-03-01
The role of "semi-classical" (Bohr-Sommerfeld) and "semi-quantum-mechanical" (atomic orbital) models in the context of the teaching of atomic theory is considered. It is suggested that an appropriate treatment of such models can serve as a useful adjunct to quantum mechanical study of atomic systems.
Continuous vs. discrete models for the quantum harmonic oscillator and the hydrogen atom
Lorente, M
2001-01-01
The Kravchuk and Meixner polynomials of discrete variable are introduced for the discrete models of the harmonic oscillator and hydrogen atom. Starting from Rodrigues formula we construct raising and lowering operators, commutation and anticommutation relations. The physical properties of discrete models are figured out through the equivalence with the continuous models obtained by limit process.
Continuous vs. discrete models for the quantum harmonic oscillator and the hydrogen atom
Lorente, Miguel
2001-07-01
The Kravchuk and Meixner polynomials of discrete variable are introduced for the discrete models of the harmonic oscillator and hydrogen atom. Starting from Rodrigues formula we construct raising and lowering operators, commutation and anticommutation relations. The physical properties of discrete models are figured out through the equivalence with the continuous models obtained by limit process.
Continuous vs. discrete models for the quantum harmonic oscillator and the hydrogen atom
Lorente, M.
2004-01-01
The Kravchuk and Meixner polynomials of discrete variable are introduced for the discrete models of the harmonic oscillator and hydrogen atom. Starting from Rodrigues formula we construct raising and lowering operators, commutation and anticommutation relations. The physical properties of discrete models are figured out through the equivalence with the continuous models obtained by limit process.
Hydrogen ADPs with Cu Kα data? Invariom and Hirshfeld atom modelling of fluconazole.
Orben, Claudia M; Dittrich, Birger
2014-06-01
For the structure of fluconazole [systematic name: 2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol] monohydrate, C13H12F2N6O·H2O, a case study on different model refinements is reported, based on single-crystal X-ray diffraction data measured at 100 K with Cu Kα radiation to a resolution of sin θ/λ of 0.6 Å(-1). The structure, anisotropic displacement parameters (ADPs) and figures of merit from the independent atom model are compared to `invariom' and `Hirshfeld atom' refinements. Changing from a spherical to an aspherical atom model lowers the figures of merit and improves both the accuracy and the precision of the geometrical parameters. Differences between results from the two aspherical-atom refinements are small. However, a refinement of ADPs for H atoms is only possible with the Hirshfeld atom density model. It gives meaningful results even at a resolution of 0.6 Å(-1), but requires good low-order data.
The Master Equation for Two-Level Accelerated Systems at Finite Temperature
Tomazelli, J. L.; Cunha, R. O.
2016-10-01
In this work, we study the behaviour of two weakly coupled quantum systems, described by a separable density operator; one of them is a single oscillator, representing a microscopic system, while the other is a set of oscillators which perform the role of a reservoir in thermal equilibrium. From the Liouville-Von Neumann equation for the reduced density operator, we devise the master equation that governs the evolution of the microscopic system, incorporating the effects of temperature via Thermofield Dynamics formalism by suitably redefining the vacuum of the macroscopic system. As applications, we initially investigate the behaviour of a Fermi oscillator in the presence of a heat bath consisting of a set of Fermi oscillators and that of an atomic two-level system interacting with a scalar radiation field, considered as a reservoir, by constructing the corresponding master equation which governs the time evolution of both sub-systems at finite temperature. Finally, we calculate the energy variation rates for the atom and the field, as well as the atomic population levels, both in the inertial case and at constant proper acceleration, considering the two-level system as a prototype of an Unruh detector, for admissible couplings of the radiation field.
Parity violation in atomic cesium and alternatives to the standard model of electroweak interactions
Energy Technology Data Exchange (ETDEWEB)
Bouchiat, C.; Piketty, C.A. (Ecole Normale Superieure, 75 - Paris (France). Lab. de Physique Theorique)
1983-08-18
We study the implications of the recent observation of a parity violation in atomic cesium. After a discussion of the uncertainties associated with the atomic physics calculations we derive conservative bounds for the weak charge Qsub(W). These bounds are used to put constraints on alternatives to the standard electroweak model, involving an 'extra U(1)' gauge group. We analyze the possibility that the extra gauge boson might be very light and give, as a by-product, the typical range of momentum transfer explored in atomic parity violation experiments.
Engineering the Dynamics of Effective Spin-Chain Models for Strongly Interacting Atomic Gases
DEFF Research Database (Denmark)
Volosniev, A. G.; Petrosyan, D.; Valiente, M.
2015-01-01
We consider a one-dimensional gas of cold atoms with strong contact interactions and construct an effective spin-chain Hamiltonian for a two-component system. The resulting Heisenberg spin model can be engineered by manipulating the shape of the external confining potential of the atomic gas. We...... find that bosonic atoms offer more flexibility for tuning independently the parameters of the spin Hamiltonian through interatomic (intra-species) interaction which is absent for fermions due to the Pauli exclusion principle. Our formalism can have important implications for control and manipulation...
Generalized Kolbenstvedt model for electron impact ionization of K-, L- and M-shell atoms
Energy Technology Data Exchange (ETDEWEB)
Haque, A.K.F.; Uddin, M.A.; Patoary, M.A.R.; Basak, A.K. [Rajshahi Univ., Dept. of Physics (Bangladesh); Talukder, M.R. [Rajshahi Univ., Dept. of Applied Physics and Electronic Engineering (Bangladesh); Saha, B.C. [Florida A and M Univ., Dept. of Physics (United States); Karim, K.R. [Illinois State Univ., Dept. of Physics, IL (United States); Malik, F.B. [Southern Illinois Univ., Dept. of Physics, IL (United States); Washington Univ., St. Louis, Dept. of Physics, MO (United States)
2007-05-15
The recently modified Kolbenstvedt (MKLV) model, developed for electron impact ionization of the K-shell atomic targets, has been extended to generalize its two parameters in terms of the electronic orbitals nl. The generalized MKLV (GKLV) with two sets of the species independent parameters for the same nl, one set for the ionization of inner orbits and another for the outermost orbit, is found profoundly successful in accounting for the electron impact ionization cross section data of the K, L and M-shell neutral atoms with atomic numbers Z = 1-92 for the incident energies up to 1000 MeV in a consistent manner. (authors)
Uncertainties in Atomic Data and Their Propagation Through Spectral Models. I
Bautista, Manuel A; Quinet, Pascal; Dunn, Jay; Kallman, Theodore R Gull Timothy R; Mendoza, Claudio
2013-01-01
We present a method for computing uncertainties in spectral models, i.e. level populations, line emissivities, and emission line ratios, based upon the propagation of uncertainties originating from atomic data. We provide analytic expressions, in the form of linear sets of algebraic equations, for the coupled uncertainties among all levels. These equations can be solved efficiently for any set of physical conditions and uncertainties in the atomic data. We illustrate our method applied to spectral models of O III and Fe II and discuss the impact of the uncertainties on atomic systems under different physical conditions. As to intrinsic uncertainties in theoretical atomic data, we propose that these uncertainties can be estimated from the dispersion in the results from various independent calculations. This technique provides excellent results for the uncertainties in A-values of forbidden transitions in [Fe II].
Electromagnetic decay modes in a spherical sample of two-level atoms
Energy Technology Data Exchange (ETDEWEB)
Friedberg, Richard [Physics Department, Columbia University, New York, NY 10027 (United States); Manassah, Jamal T. [HMS Consultants, Inc., PO Box 592, New York, NY 10028 (United States)], E-mail: jmanassah@gmail.com
2008-11-17
We find the eigenmodes of the Lienard-Wiechert kernel for a spherical geometry. We show that these consist of two series corresponding to the classical electrodynamics multipole electric and magnetic series. The electric series possesses 'anomalous modes', absent in both the magnetic series and the 'scalar photon' theory.
Atomic scale simulations for improved CRUD and fuel performance modeling
Energy Technology Data Exchange (ETDEWEB)
Andersson, Anders David Ragnar [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Cooper, Michael William Donald [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2017-01-06
A more mechanistic description of fuel performance codes can be achieved by deriving models and parameters from atomistic scale simulations rather than fitting models empirically to experimental data. The same argument applies to modeling deposition of corrosion products on fuel rods (CRUD). Here are some results from publications in 2016 carried out using the CASL allocation at LANL.
Size distribution of islands according to 2D growth model with 2 kinds of diffusion atoms
Yamauchi, R; Koyama, M; Sasakura, H; Nakata, Y; Muto, S
2015-01-01
We simulated the growth of 2D islands with 2 kinds of diffusion atoms using the kinetic Monte- Carlo (kMC) method. As a result, we found that the slow atoms tend to create nuclei and determine the island volume distribution, along with additional properties such as island density. We also conducted a theoretical analysis using the rate equation of the point-island model to confirm these results.
Atomic and field dynamics in the time-dependent Jaynes-Cummings model with arbitrary detuning
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
We propose a general numerical method for solving the time -dependent Jaynes-Cummings model with arbitrary detuning by integrating relate d groups of coupled equations using Runge-Kutta numerical technique. The atomic and field dynamics such as evolution of atomic population inversion and second -order correlation function of photons are studied in case of different detunin g. The results show that the field tends to exhibit bunching effect due to the I ncreasing of detuning.
Two-Level Incremental Checkpoint Recovery Scheme for Reducing System Total Overheads
Li, Huixian; Pang, Liaojun; Wang, Zhangquan
2014-01-01
Long-running applications are often subject to failures. Once failures occur, it will lead to unacceptable system overheads. The checkpoint technology is used to reduce the losses in the event of a failure. For the two-level checkpoint recovery scheme used in the long-running tasks, it is unavoidable for the system to periodically transfer huge memory context to a remote stable storage. Therefore, the overheads of setting checkpoints and the re-computing time become a critical issue which directly impacts the system total overheads. Motivated by these concerns, this paper presents a new model by introducing i-checkpoints into the existing two-level checkpoint recovery scheme to deal with the more probable failures with the smaller cost and the faster speed. The proposed scheme is independent of the specific failure distribution type and can be applied to different failure distribution types. We respectively make analyses between the two-level incremental and two-level checkpoint recovery schemes with the Weibull distribution and exponential distribution, both of which fit with the actual failure distribution best. The comparison results show that the total overheads of setting checkpoints, the total re-computing time and the system total overheads in the two-level incremental checkpoint recovery scheme are all significantly smaller than those in the two-level checkpoint recovery scheme. At last, limitations of our study are discussed, and at the same time, open questions and possible future work are given. PMID:25111048
Possible Minkowskian Language in Two-level Systems
Kim, Y S
2008-01-01
One hundred years ago, in 1908, Hermann Minkowski completed his proof that Maxwell's equations are covariant under Lorentz transformations. During this process, he introduced a four-dimensional space called the Minkowskian space. In 1949, P. A. M. Dirac showed the Minkowskian space can be handled with the light-cone coordinate system with squeeze transformations. While the squeeze is one of the fundamental mathematical operations in optical sciences, it could serve useful purposes in two-level systems. Some possibilities are considered in this report. It is shown possible to cross the light-cone boundary in optical and two-level systems while it is not possible in Einstein's theory of relativity.
Two-level method with coarse space size independent convergence
Energy Technology Data Exchange (ETDEWEB)
Vanek, P.; Brezina, M. [Univ. of Colorado, Denver, CO (United States); Tezaur, R.; Krizkova, J. [UWB, Plzen (Czech Republic)
1996-12-31
The basic disadvantage of the standard two-level method is the strong dependence of its convergence rate on the size of the coarse-level problem. In order to obtain the optimal convergence result, one is limited to using a coarse space which is only a few times smaller than the size of the fine-level one. Consequently, the asymptotic cost of the resulting method is the same as in the case of using a coarse-level solver for the original problem. Today`s two-level domain decomposition methods typically offer an improvement by yielding a rate of convergence which depends on the ratio of fine and coarse level only polylogarithmically. However, these methods require the use of local subdomain solvers for which straightforward application of iterative methods is problematic, while the usual application of direct solvers is expensive. We suggest a method diminishing significantly these difficulties.
Franson Interference Generated by a Two-Level System
Peiris, M.; Konthasinghe, K.; Muller, A.
2017-01-01
We report a Franson interferometry experiment based on correlated photon pairs generated via frequency-filtered scattered light from a near-resonantly driven two-level semiconductor quantum dot. In contrast to spontaneous parametric down-conversion and four-wave mixing, this approach can produce single pairs of correlated photons. We have measured a Franson visibility as high as 66%, which goes beyond the classical limit of 50% and approaches the limit of violation of Bell's inequalities (70.7%).
Simulating Quantum Spin Models using Rydberg-Excited Atomic Ensembles in Magnetic Microtrap Arrays
Whitlock, Shannon; Hannaford, Peter
2016-01-01
We propose a scheme to simulate lattice spin models based on strong and long-range interacting Rydberg atoms stored in a large-spacing array of magnetic microtraps. Each spin is encoded in a collective spin state involving a single $nP$ Rydberg atom excited from an ensemble of ground-state alkali atoms prepared via Rydberg blockade. After the excitation laser is switched off the Rydberg spin states on neighbouring lattice sites interact via general isotropic or anisotropic spin-spin interactions. To read out the collective spin states we propose a single Rydberg atom triggered avalanche scheme in which the presence of a single Rydberg atom conditionally transfers a large number of ground-state atoms in the trap to an untrapped state which can be readily detected by site-resolved absorption imaging. Such a quantum simulator should allow the study of quantum spin systems in almost arbitrary two-dimensional configurations. This paves the way towards engineering exotic spin models, such as spin models based on tr...
Two-level systems driven by large-amplitude fields
Nori, F.; Ashhab, S.; Johansson, J. R.; Zagoskin, A. M.
2009-03-01
We analyze the dynamics of a two-level system subject to driving by large-amplitude external fields, focusing on the resonance properties in the case of driving around the region of avoided level crossing. In particular, we consider three main questions that characterize resonance dynamics: (1) the resonance condition, (2) the frequency of the resulting oscillations on resonance, and (3) the width of the resonance. We identify the regions of validity of different approximations. In a large region of the parameter space, we use a geometric picture in order to obtain both a simple understanding of the dynamics and quantitative results. The geometric approach is obtained by dividing the evolution into discrete time steps, with each time step described by either a phase shift on the basis states or a coherent mixing process corresponding to a Landau-Zener crossing. We compare the results of the geometric picture with those of a rotating wave approximation. We also comment briefly on the prospects of employing strong driving as a useful tool to manipulate two-level systems. S. Ashhab, J.R. Johansson, A.M. Zagoskin, F. Nori, Two-level systems driven by large-amplitude fields, Phys. Rev. A 75, 063414 (2007). S. Ashhab et al, unpublished.
Two-level leader-follower organization in pigeon flocks
Chen, Zhiyong; Zhang, Hai-Tao; Chen, Xi; Chen, Duxin; Zhou, Tao
2015-10-01
The most attractive trait of collective animal behavior is the emergence of highly ordered structures (Cavagna A., Giardina I. and Ginelli F., Phys. Rev. Lett., 110 (2013) 168107). It has been conjectured that the interaction mechanism in pigeon flock dynamics follows a hierarchical leader-follower influential network (Nagy M., Ákos Z., Biro D. and Vicsek T., Nature, 464 (2010) 890). In this paper, a new observation is reported that shows that pigeon flocks actually adopt a much simpler two-level interactive network composed of one leader and some followers. By statistically analyzing the same experimental dataset, we show that for a certain period of time a sole leader determines the motion of the flock while the remaining birds are all followers directly copying the leader's direction with specific time delays. This simple two-level despotic organization is expected to save both motional energy and communication cost, while retaining agility and robustness of the whole group. From an evolutionary perspective, our results suggest that a two-level organization of group flight may be more efficient than a multilevel topology for small pigeon flocks.
Mapping the Two-Component Atomic Fermi Gas to the Nuclear Shell-Model
DEFF Research Database (Denmark)
Özen, C.; Zinner, Nikolaj Thomas
2014-01-01
of the external potential becomes important. A system of two-species fermionic cold atoms with an attractive zero-range interaction is analogous to a simple model of nucleus in which neutrons and protons interact only through a residual pairing interaction. In this article, we discuss how the problem of a two......-component atomic fermi gas in a tight external trap can be mapped to the nuclear shell model so that readily available many-body techniques in nuclear physics, such as the Shell Model Monte Carlo (SMMC) method, can be directly applied to the study of these systems. We demonstrate an application of the SMMC method...
Empirical model for electron impact ionization cross sections of neutral atoms
Energy Technology Data Exchange (ETDEWEB)
Talukder, M.R.; Bose, S. [Rajshahi Univ., Dept. of Applied Physics and Electronic Engineering (Bangladesh); Patoary, M.A.R.; Haque, A.K.F.; Uddin, M.A.; Basak, A.K. [Rajshahi Univ., Dept. of Physics (Bangladesh); Kando, M. [Shizuoka Univ., Graduate School of Electronic Science and Technology (Japan)
2008-02-15
A simple empirical formula is proposed for the rapid calculation of electron impact total ionization cross sections both for the open- and closed-shell neutral atoms considered in the range 1 {<=} Z {<=} 92 and the incident electron energies from threshold to about 10{sup 4} eV. The results of the present analysis are compared with the available experimental and theoretical data. The proposed model provides a fast method for calculating fairly accurate electron impact total ionization cross sections of atoms. This model may be a prudent choice, for the practitioners in the field of applied sciences e.g. in plasma modeling, due to its simple inherent structure. (authors)
Low-resolution density maps from atomic models: how stepping "back" can be a step "forward".
Belnap, D M; Kumar, A; Folk, J T; Smith, T J; Baker, T S
1999-01-01
Atomic-resolution structures have had a tremendous impact on modern biological science. Much useful information also has been gleaned by merging and correlating atomic-resolution structural details with lower-resolution (15-40 A), three-dimensional (3D) reconstructions computed from images recorded with cryo-transmission electron microscopy (cryoTEM) procedures. One way to merge these structures involves reducing the resolution of an atomic model to a level comparable to a cryoTEM reconstruction. A low-resolution density map can be derived from an atomic-resolution structure by retrieving a set of atomic coordinates editing the coordinate file, computing structure factors from the model coordinates, and computing the inverse Fourier transform of the structure factors. This method is a useful tool for structural studies primarily in combination with 3D cryoTEM reconstructions. It has been used to assess the quality of 3D reconstructions, to determine corrections for the phase-contrast transfer function of the transmission electron microscope, to calibrate the dimensions and handedness of 3D reconstructions, to produce difference maps, to model features in macromolecules or macromolecular complexes, and to generate models to initiate model-based determination of particle orientation and origin parameters for 3D reconstruction.
A theoretical-electron-density databank using a model of real and virtual spherical atoms.
Nassour, Ayoub; Domagala, Slawomir; Guillot, Benoit; Leduc, Theo; Lecomte, Claude; Jelsch, Christian
2017-08-01
A database describing the electron density of common chemical groups using combinations of real and virtual spherical atoms is proposed, as an alternative to the multipolar atom modelling of the molecular charge density. Theoretical structure factors were computed from periodic density functional theory calculations on 38 crystal structures of small molecules and the charge density was subsequently refined using a density model based on real spherical atoms and additional dummy charges on the covalent bonds and on electron lone-pair sites. The electron-density parameters of real and dummy atoms present in a similar chemical environment were averaged on all the molecules studied to build a database of transferable spherical atoms. Compared with the now-popular databases of transferable multipolar parameters, the spherical charge modelling needs fewer parameters to describe the molecular electron density and can be more easily incorporated in molecular modelling software for the computation of electrostatic properties. The construction method of the database is described. In order to analyse to what extent this modelling method can be used to derive meaningful molecular properties, it has been applied to the urea molecule and to biotin/streptavidin, a protein/ligand complex.
Reasoning with Atomic-Scale Molecular Dynamic Models
Pallant, Amy; Tinker, Robert F.
2004-01-01
The studies reported in this paper are an initial effort to explore the applicability of computational models in introductory science learning. Two instructional interventions are described that use a molecular dynamics model embedded in a set of online learning activities with middle and high school students in 10 classrooms. The studies indicate…
Energy Technology Data Exchange (ETDEWEB)
Pushkarchuk, Alexander [Institute of Physical-Organic Chemistry NASB, Minsk (Belarus); Saad, Anis [Al-Balqa Applied University, Salt (Jordan); Pushkarchuk, Vadim [Belarusian State University of Informatics and Radioelectronics, Minsk (Belarus); Fedotov, Alexander; Mazanik, Alexander; Zinchuk, Olga [Belarusian State University, Minsk (Belarus); Turishchev, Sergey [Voronezh State University, Voronezh (Russian Federation)
2010-04-15
Here we present the results of systematic simulating studies of atomic configurations in silicon ''surface clusters'' with different numbers (per cluster) of interstitial H and O atoms as impurities, obtained by semi-empirical (PM3) and DFT quantum-chemical methods. The aim of modeling was to study the near-surface region Si amorphization caused by H-incorporation (from H-plasma, for example) and changes in the atomic structure of this amorphized sub-surface region by additionally incorporated O-atoms. A set of Si{sub x}H{sub y}[H{sub L}O{sub M}] clusters was used in order to reproduce a local atomic structure of H- or H-O-containing complexes with different numbers of impurity atoms per cluster for the corresponding Si(111) and Si(100) near-surface regions. Here x-number of Si atoms, y-number of H atoms which saturate dangling bonds at the cluster surface, L-number of incorporated H atoms which create hydrogen-containing defect complexes, M-number of O atoms incorporated in hydrogen-containing complexes. The optimization procedure, using the PM3 and DFT levels quantum chemical theory geometry optimisation of all Si clusters, allowed comparison of changes in the atomic structures of Si surface and sub-surface regions with different configurations of Si-H and Si-H-O impurity complexes (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Institute of Scientific and Technical Information of China (English)
周玲; 宋鹤山; 李崇; 郭彦青
2003-01-01
The dissipation of the field in the two-photon Jaynes-Cummings model (JCM) with degenerate atomic levels was studied. The initial degenerate atomic state affects the field coherence loss. When the degenerate atom is initially in an equal probability superposition state, the field coherence loss is smallest. It is found that the degeneracy of the atomic level increases the period of entanglement between the atom and the field. When the degeneracy was considered, the coherence properties of the field could be affected by the reservoir qualitatively, if a nonlinear two-photon process is involved. This is different from the dissipation of one-photon JCM with degenerate atomic levels.
Monte Carlo Technique Used to Model the Degradation of Internal Spacecraft Surfaces by Atomic Oxygen
Banks, Bruce A.; Miller, Sharon K.
2004-01-01
Atomic oxygen is one of the predominant constituents of Earth's upper atmosphere. It is created by the photodissociation of molecular oxygen (O2) into single O atoms by ultraviolet radiation. It is chemically very reactive because a single O atom readily combines with another O atom or with other atoms or molecules that can form a stable oxide. The effects of atomic oxygen on the external surfaces of spacecraft in low Earth orbit can have dire consequences for spacecraft life, and this is a well-known and much studied problem. Much less information is known about the effects of atomic oxygen on the internal surfaces of spacecraft. This degradation can occur when openings in components of the spacecraft exterior exist that allow the entry of atomic oxygen into regions that may not have direct atomic oxygen attack but rather scattered attack. Openings can exist because of spacecraft venting, microwave cavities, and apertures for Earth viewing, Sun sensors, or star trackers. The effects of atomic oxygen erosion of polymers interior to an aperture on a spacecraft were simulated at the NASA Glenn Research Center by using Monte Carlo computational techniques. A two-dimensional model was used to provide quantitative indications of the attenuation of atomic oxygen flux as a function of the distance into a parallel-walled cavity. The model allows the atomic oxygen arrival direction, the Maxwell Boltzman temperature, and the ram energy to be varied along with the interaction parameters of the degree of recombination upon impact with polymer or nonreactive surfaces, the initial reaction probability, the reaction probability dependence upon energy and angle of attack, degree of specularity of scattering of reactive and nonreactive surfaces, and the degree of thermal accommodation upon impact with reactive and non-reactive surfaces to be varied to allow the model to produce atomic oxygen erosion geometries that replicate actual experimental results from space. The degree of
Nano Goes to School: A Teaching Model of the Atomic Force Microscope
Planinsic, Gorazd; Kovac, Janez
2008-01-01
The paper describes a teaching model of the atomic force microscope (AFM), which proved to be successful in the role of an introduction to nanoscience in high school. The model can demonstrate the two modes of operation of the AFM (contact mode and oscillating mode) as well as some basic principles that limit the resolution of the method. It can…
Comparison of kinetic models for atom recombination on high-temperature reusable surface insulation
Willey, Ronald J.
1993-01-01
Five kinetic models are compared for their ability to predict recombination coefficients for oxygen and nitrogen atoms over high-temperature reusable surface insulation (HRSI). Four of the models are derived using Rideal-Eley or Langmuir-Hinshelwood catalytic mechanisms to describe the reaction sequence. The fifth model is an empirical expression that offers certain features unattainable through mechanistic description. The results showed that a four-parameter model, with temperature as the only variable, works best with data currently available. The model describes recombination coefficients for oxygen and nitrogen atoms for temperatures from 300 to 1800 K. Kinetic models, with atom concentrations, demonstrate the influence of atom concentration on recombination coefficients. These models can be used for the prediction of heating rates due to catalytic recombination during re-entry or aerobraking maneuvers. The work further demonstrates a requirement for more recombination experiments in the temperature ranges of 300-1000 K, and 1500-1850 K, with deliberate concentration variation to verify model requirements.
A comparison of two atomic models for the radiative properties of dense hot low Z plasmas
Energy Technology Data Exchange (ETDEWEB)
Minguez, E. E-mail: minguez@denim.upm.es; Sauvan, P.; Gil, J.M.; Rodriguez, R.; Rubiano, J.G.; Florido, R.; Martel, P.; Angelo, P.; Schott, R.; Philippe, F.; Leboucher-Dalimier, E.; Mancini, R
2003-11-01
In this work, two different atomic models (ANALOP based on parametric potentials and IDEFIX based on the dicenter model) are used to calculate the opacities for bound-bound transitions in hot dense, low Z plasmas, and the results are compared to each other. In addition, the ANALOP code has been used to compute free-bound cross sections for hydrogen-like ions.
Nano Goes to School: A Teaching Model of the Atomic Force Microscope
Planinsic, Gorazd; Kovac, Janez
2008-01-01
The paper describes a teaching model of the atomic force microscope (AFM), which proved to be successful in the role of an introduction to nanoscience in high school. The model can demonstrate the two modes of operation of the AFM (contact mode and oscillating mode) as well as some basic principles that limit the resolution of the method. It can…
Everyone Wants to Be a Model Teacher: Part III: Extensions to Atomic Structures and Bonding.
Schrader, C. L.
1985-01-01
Describes activities in which students: (1) propose creative atomic models that account for observed properties and predict additional experimental data; (2) calculate empirical formulas for 27 binary compounds; (3) propose a model to explain why certain elements have certain valences; and (4) arrange hypothetical elements into a periodic chart.…
Sunyono; Yuanita, L.; Ibrahim, M.
2015-01-01
The aim of this research is identify the effectiveness of a multiple representation-based learning model, which builds a mental model within the concept of atomic structure. The research sample of 108 students in 3 classes is obtained randomly from among students of Mathematics and Science Education Studies using a stratified random sampling…
Battino, Rubin
1983-01-01
Describes the design, construction, and use of oversize lecture-demonstration atomic/molecular models. These models appeal to both concrete and formal operational students. Also describes construction and use of an "spdf" sandwich board and an experiment using attribute blocks. (JN)
Many-Body Quantum Optics with Decaying Atomic Spin States: ($\\gamma$, $\\kappa$) Dicke model
Gelhausen, Jan; Strack, Philipp
2016-01-01
We provide a theory for quantum-optical realizations of the open Dicke model with internal, atomic spin states subject to uncorrelated, single-site spontaneous emission with rate $\\gamma$. This introduces a second decay channel for excitations to irreversibly dissipate into the environment, in addition to the photon loss with rate $\\kappa$. We compute the mean-field non-equilibrium steady states for spin and photon observables in the long-time limit, $t\\rightarrow \\infty$. Although $\\gamma$ does not conserve the total angular momentum of the spin array, we argue that our solution is exact in the thermodynamic limit, for the number of atoms $N\\rightarrow \\infty$. In light of recent and upcoming experiments realizing superradiant phase transitions using internal atomic states with pinned atoms in optical lattices, our work lays the foundation for the pursuit of a new class of open quantum magnets coupled to quantum light.
Two-Level Solutions to Exponentially Complex Problems in Glass Science
DEFF Research Database (Denmark)
Mauro, John C.; Smedskjær, Morten Mattrup
Glass poses an especially challenging problem for physicists. The key to making progress in theoretical glass science is to extract the key physics governing properties of practical interest. In this spirit, we discuss several two-level solutions to exponentially complex problems in glass science....... Topological constraint theory, originally developed by J.C. Phillips, is based on a two-level description of rigid and floppy modes in a glass network and can be used to derive quantitatively accurate and analytically solvable models for a variety of macroscopic properties. The temperature dependence...... of the floppy mode density is used to derive the new MYEGA model of supercooled liquid viscosity, which offers improved descriptions for the temperature and composition dependence of relaxation time. The relaxation behavior of the glassy state can be further elucidated using a two-level energy landscape...
Relativistic Corrections to the Bohr Model of the Atom
Kraft, David W.
1974-01-01
Presents a simple means for extending the Bohr model to include relativistic corrections using a derivation similar to that for the non-relativistic case, except that the relativistic expressions for mass and kinetic energy are employed. (Author/GS)
Lipid Models for United-Atom Molecular Dynamics Simulations of Proteins.
Kukol, Andreas
2009-03-10
United-atom force fields for molecular dynamics (MD) simulations provide a higher computational efficiency, especially in lipid membrane simulations, with little sacrifice in accuracy, when compared to all-atom force fields. Excellent united-atom lipid models are available, but in combination with depreciated protein force fields. In this work, a united-atom model of the lipid 1,2-dipalmitoyl-sn-glycero-3-phosphocholine has been built with standard parameters of the force field GROMOS96 53a6 that reproduces the experimental area per lipid of a lipid bilayer within 3% accuracy to a value of 0.623 ± 0.011 nm(2) without the assumption of a constant surface area or the inclusion of surface pressure. In addition, the lateral self-diffusion constant and deuterium order parameters of the acyl chains are in agreement with experimental data. Furthermore, models for 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol (POPG) result in areas per lipid of 0.625 nm(2) (DMPC), 0.693 nm(2) (POPC), and 0.700 nm(2) (POPG) from 40 ns MD simulations. Experimental lateral self-diffusion coefficients are reproduced satisfactorily by the simulation. The lipid models can form the basis for molecular dynamics simulations of membrane proteins with current and future versions of united-atom protein force fields.
Cold-atom quantum simulation of U(1) lattice gauge-Higgs model
Kasamatsu, Kenichi; Kuno, Yoshihito; Takahashi, Yoshiro; Ichinose, Ikuo; Matsui, Tetsuo
2015-03-01
We discuss the possible methods to construct a quantum simulator of the U(1) lattice gauge-Higgs model using cold atoms in an optical lattice. These methods require no severe fine tunings of parameters of atomic-interactions in contrast with the other previous literature. We propose some realistic experimental setups to realize the atomic quantum simulator of the U(1) lattice gauge-Higgs model in a two-dimensional optical lattice. Our target gauge-Higgs model has a nontrivial phase structure, i.e., existence of the phase boundary between confinement and Higgs phases, and this phase boundary is to be observed by cold-atom experiments. As a reference to such experiments, we make numerical simulations of the time-dependent Gross-Pitaevskii equation and observe the real-time dynamics of the atomic simulators. Clarification of the dynamics of this gauge-Higgs model sheds some lights upon various unsolved problems including the inflation process of the early universe.
A Two-Level Method for Nonsymmetric Eigenvalue Problems
Institute of Scientific and Technical Information of China (English)
Karel Kolman
2005-01-01
A two-level discretization method for eigenvalue problems is studied. Compared to the standard Galerkin finite element discretization technique performed on a fine grid this method discretizes the eigenvalue problem on a coarse grid and obtains an improved eigenvector (eigenvalue) approximation by solving only a linear problem on the fine grid (or two linear problems for the case of eigenvalue approximation of nonsymmetric problems). The improved solution has the asymptotic accuracy of the Galerkin discretization solution. The link between the method and the iterated Galerkin method is established. Error estimates for the general nonsymmetric case are derived.
Noise from Two-Level Systems in Superconducting Resonators
Neill, C.; Barends, R.; Chen, Y.; Chiaro, B.; Jeffrey, E.; Kelly, J.; Mariantoni, M.; Megrant, A.; Mutus, J.; Ohya, S.; Sank, D.; Vainsencher, A.; Wenner, J.; White, T.; Cleland, A. N.; Martinis, J. M.
2013-03-01
Two-level systems (TLSs) present in amorphous dielectrics and surface interfaces are a significant source of decoherence in superconducting qubits. Linear microwave resonators offer a valuable instrument for characterizing the strongly power-dependent response of these TLSs. Using quarter-wavelength coplanar waveguide resonators, we monitored the microwave response of the resonator at a single near-resonant frequency versus time at varying microwave drive powers. We observe a time dependent variation of the resonator's internal dissipation and resonance frequency. The amplitude of these variations saturates with power in a manner similar to loss from TLSs. These results provide a means for quantifying the number and distribution of TLSs.
Comparison of time optimal control for two level quantum systems
Institute of Scientific and Technical Information of China (English)
Shuang Cong; Jie Wen; Xubo Zou
2014-01-01
The time optimal problem for a two level quantum sys-tem is studied. We compare two different control strategies of bang-bang control and the geometric control, respectively, es-pecial y in the case of minimizing the time of steering the state from North Pole to South Pole on the Bloch sphere with bounded control. The time performances are compared for different param-eters by the individual numerical simulation experiments, and the experimental results are analyzed. The results show that the ge-ometric control spends less time than the bang-bang control does.
Variational Study on a Dissipative Two-Level System
Institute of Scientific and Technical Information of China (English)
ZHU Wei-Wing; REN Qing-Bao; CHEN Qing-Hu
2008-01-01
A new variational approach is proposed to study the ground-state of a two-level system coupled to a dispersionless phonon bath. By the extended coherent state, where the more phonon correlations are easily incorporated, we can obtain very accurate ground state energy and the tunnelling reduction factor in all regime of tunnelling matrix element δo and coupling parameter s. The relative difference between the present ones and those by exact numerical diagonalization is less then 0.001%. In addition, some simple analytical results are given in the limits of δo/s → 0 and ∞.
Four-component united-atom model of bitumen
Hansen, Jesper S; Nielsen, Erik; Dyre, Jeppe C; Schrøder, Thomas B
2013-01-01
We propose a four-component molecular model of bitumen. The model includes realistic chemical constituents and introduces a coarse-graining level that suppresses the highest frequency modes. Molecular dynamics simulations of the model are being carried out using Graphic-Processor-Units based software in time spans in order of microseconds, and this enables the study of slow relaxation processes characterizing bitumen. This paper focuses on the high-temperature dynamics as expressed through the mean-square displacement, the stress autocorrelation function, and rotational relaxation. The diffusivity of the individual molecules changes little as a function of temperature and reveals distinct dynamical time scales as a result of the different constituents in the system. Different time scales are also observed for the rotational relaxation. The stress autocorrelation function features a slow non-exponential decay for all temperatures studied. From the stress autocorrelation function, the shear viscosity and shear ...
Popa, Alexandru
2013-01-01
Quantum and Classical Connections in Modeling Atomic, Molecular and Electrodynamic Systems is intended for scientists and graduate students interested in the foundations of quantum mechanics and applied scientists interested in accurate atomic and molecular models. This is a reference to those working in the new field of relativistic optics, in topics related to relativistic interactions between very intense laser beams and particles, and is based on 30 years of research. The novelty of this work consists of accurate connections between the properties of quantum equations and correspon
The contribution of atom accessibility to site of metabolism models for cytochromes P450.
Rydberg, Patrik; Rostkowski, Michal; Gloriam, David E; Olsen, Lars
2013-04-01
Three different types of atom accessibility descriptors are investigated in relation to site of metabolism predictions. To enable the integration of local accessibility we have constructed 2DSASA, a method for the calculation of the atomic solvent accessible surface area that is independent of 3D coordinates. The method was implemented in the SMARTCyp site of metabolism prediction models and improved the results by up to 4 percentage points for nine cytochrome P450 isoforms. The final models are made available at http://www.farma.ku.dk/smartcyp.
Hybrid-structure atomic models for HED laboratory plasma diagnostics and simulations
Hansen, Stephanie
2010-03-01
While theoretical atomic physics calculations are well developed for isolated atoms and have been thoroughly benchmarked against low-density laboratory sources such as electron beam ion traps and tokamak plasmas, the high energy density (HED) regime offers significant challenges for atomic physics and spectroscopic modeling. High plasma densities lead to collective effects such as continuum lowering, line broadening, and significant populations in multiply excited atomic states. These effects change the plasma equation of state and the character of emission and absorption spectra and must be accounted for in order to accurately simulate radiative transfer in and apply spectroscopic diagnostics to HED plasmas. Modeling complex mid- and high-Z ions in the HED regime is a particular challenge because exponential growth in accessible configuration space overwhelms the reduction of the Rydberg levels through continuum lowering. This talk will discuss one approach to generating a tractable spectroscopic-quality atomic kinetics model and describe its application to HED laboratory plasmas produced on Sandia's Z facility. [4pt] Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.
An atomic model of brome mosaic virus using direct electron detection and real-space optimization.
Wang, Zhao; Hryc, Corey F; Bammes, Benjamin; Afonine, Pavel V; Jakana, Joanita; Chen, Dong-Hua; Liu, Xiangan; Baker, Matthew L; Kao, Cheng; Ludtke, Steven J; Schmid, Michael F; Adams, Paul D; Chiu, Wah
2014-09-04
Advances in electron cryo-microscopy have enabled structure determination of macromolecules at near-atomic resolution. However, structure determination, even using de novo methods, remains susceptible to model bias and overfitting. Here we describe a complete workflow for data acquisition, image processing, all-atom modelling and validation of brome mosaic virus, an RNA virus. Data were collected with a direct electron detector in integrating mode and an exposure beyond the traditional radiation damage limit. The final density map has a resolution of 3.8 Å as assessed by two independent data sets and maps. We used the map to derive an all-atom model with a newly implemented real-space optimization protocol. The validity of the model was verified by its match with the density map and a previous model from X-ray crystallography, as well as the internal consistency of models from independent maps. This study demonstrates a practical approach to obtain a rigorously validated atomic resolution electron cryo-microscopy structure.
Brecht, A. S.; Bougher, S. W.; Gérard, J.-C.; Soret, L.
2012-02-01
Nightglow emissions provide insight into the global thermospheric circulation, specifically in the transition region (˜70-120 km). The O 2 IR nightglow statistical map created from Venus Express (VEx) Visible and InfraRed Thermal Imaging Spectrometer (VIRTIS) observations has been used to deduce a three-dimensional atomic oxygen density map. In this study, the National Center of Atmospheric Research (NCAR) Venus Thermospheric General Circulation Model (VTGCM) is utilized to provide a self-consistent global view of the atomic oxygen density distribution. More specifically, the VTGCM reproduces a 2D nightside atomic oxygen density map and vertical profiles across the nightside, which are compared to the VEx atomic oxygen density map. Both the simulated map and vertical profiles are in close agreement with VEx observations within a ˜30° contour of the anti-solar point. The quality of agreement decreases past ˜30°. This discrepancy implies the employment of Rayleigh friction within the VTGCM may be an over-simplification for representing wave drag effects on the local time variation of global winds. Nevertheless, the simulated atomic oxygen vertical profiles are comparable with the VEx profiles above 90 km, which is consistent with similar O 2 ( 1Δ) IR nightglow intensities. The VTGCM simulations demonstrate the importance of low altitude trace species as a loss for atomic oxygen below 95 km. The agreement between simulations and observations provides confidence in the validity of the simulated mean global thermospheric circulation pattern in the lower thermosphere.
Galilean invariance in the exponential model of atomic collisions
Energy Technology Data Exchange (ETDEWEB)
del Pozo, A.; Riera, A.; Yaez, M.
1986-11-01
Using the X/sup n//sup +/(1s/sup 2/)+He/sup 2+/ colliding systems as specific examples, we study the origin dependence of results in the application of the two-state exponential model, and we show the relevance of polarization effects in that study. Our analysis shows that polarization effects of the He/sup +/(1s) orbital due to interaction with X/sup (//sup n//sup +1)+/ ion in the exit channel yield a very small contribution to the energy difference and render the dynamical coupling so strongly origin dependent that it invalidates the basic premises of the model. Further study, incorporating translation factors in the formalism, is needed.
Design and Implementation of Two-Level Metadata Server in Small-Scale Cluster File System
Institute of Scientific and Technical Information of China (English)
LIU Yuling; YU Hongfen; SONG Weiwei
2006-01-01
The reliability and high performance of metadata service is crucial to the store architecture. A novel design of a two-level metadata server file system (TTMFS) is presented, which behaves high reliability and performance. The merits both centralized management and distributed management are considered simultaneously in our design. In this file system, the advanced-metadata server is responsible for manage directory metadata and the whole namespace. The double-metadata server is responsible for maintaining file metadata. And this paper uses the Markov return model to analyze the reliability of the two-level metadata server. The experiment data indicates that the design can provide high throughput.
Reactive Power Impact on Lifetime Prediction of Two-level Wind Power Converter
DEFF Research Database (Denmark)
Zhou, Dao; Blaabjerg, Frede; Lau, M.
2013-01-01
The influence of reactive power injection on the dominating two-level wind power converter is investigated and compared in terms of power loss and thermal behavior. Then the lifetime of both the partial-scale and full-scale power converter is estimated based on the widely used Coffin-Manson model...
Exact Solution of the Two-Level System and the Einstein Solid in the Microcanonical Formalism
Bertoldi, Dalia S.; Bringa, Eduardo M.; Miranda, E. N.
2011-01-01
The two-level system and the Einstein model of a crystalline solid are taught in every course of statistical mechanics and they are solved in the microcanonical formalism because the number of accessible microstates can be easily evaluated. However, their solutions are usually presented using the Stirling approximation to deal with factorials. In…
Derouich, Moncef
2016-01-01
Simulations of the generation of the atomic polarization is necessary for interpreting the second solar spectrum. For this purpose, it is important to rigorously determine the effects of the isotropic collisions with neutral hydrogen on the atomic polarization of the neutral atoms, ionized atoms and molecules. Our aim is to treat in generality the problem of depolarizing isotropic collisions between singly ionized atoms and neutral hydrogen in its ground state. Using our numerical code, we computed the collisional depolarization rates of the $p$-levels of ions for large number of values of the effective principal quantum number $n^{*}$ and the Uns\\"old energy $E_p$. Then, genetic programming has been utilized to fit the available depolarization rates. As a result, strongly non-linear relationships between the collisional depolarization rates, $n^{*}$ and $E_p$ are obtained, and are shown to reproduce the original data with accuracy clearly better than 10\\%. These relationships allow quick calculations of the ...
Modeling and understanding of effects of randomness in arrays of resonant meta-atoms
DEFF Research Database (Denmark)
Tretyakov, Sergei A.; Albooyeh, Mohammad; Alitalo, Pekka
2013-01-01
In this review presentation we will discuss approaches to modeling and understanding electromagnetic properties of 2D and 3D lattices of small resonant particles (meta-atoms) in transition from regular (periodic) to random (amorphous) states. Nanostructured metasurfaces (2D) and metamaterials (3D......) are arrangements of optically small but resonant particles (meta-atoms). We will present our results on analytical modeling of metasurfaces with periodical and random arrangements of electrically and magnetically resonant meta-atoms with identical or random sizes, both for the normal and oblique-angle excitations....... We show how the electromagnetic response of metasurfaces is related to the statistical parameters of the structure. Furthermore, we will discuss the phenomenon of anti-resonance in extracted effective parameters of metamaterials and clarify its relation to the periodicity (or amorphous nature...
Spin-splitting calculation for zincblende semiconductors using an atomic bond-orbital model.
Kao, Hsiu-Fen; Lo, Ikai; Chiang, Jih-Chen; Chen, Chun-Nan; Wang, Wan-Tsang; Hsu, Yu-Chi; Ren, Chung-Yuan; Lee, Meng-En; Wu, Chieh-Lung; Gau, Ming-Hong
2012-10-17
We develop a 16-band atomic bond-orbital model (16ABOM) to compute the spin splitting induced by bulk inversion asymmetry in zincblende materials. This model is derived from the linear combination of atomic-orbital (LCAO) scheme such that the characteristics of the real atomic orbitals can be preserved to calculate the spin splitting. The Hamiltonian of 16ABOM is based on a similarity transformation performed on the nearest-neighbor LCAO Hamiltonian with a second-order Taylor expansion k at the Γ point. The spin-splitting energies in bulk zincblende semiconductors, GaAs and InSb, are calculated, and the results agree with the LCAO and first-principles calculations. However, we find that the spin-orbit coupling between bonding and antibonding p-like states, evaluated by the 16ABOM, dominates the spin splitting of the lowest conduction bands in the zincblende materials.
Al13H-: Hydrogen atom site selectivity and the shell model
Grubisic, A.; Li, X.; Stokes, S. T.; Vetter, K.; Ganteför, G. F.; Bowen, K. H.; Jena, P.; Kiran, B.; Burgert, R.; Schnöckel, H.
2009-09-01
Using a combination of anion photoelectron spectroscopy and density functional theory calculations, we explored the influence of the shell model on H atom site selectivity in Al13H-. Photoelectron spectra revealed that Al13H- has two anionic isomers and for both of them provided vertical detachment energies (VDEs). Theoretical calculations found that the structures of these anionic isomers differ by the position of the hydrogen atom. In one, the hydrogen atom is radially bonded, while in the other, hydrogen caps a triangular face. VDEs for both anionic isomers as well as other energetic relationships were also calculated. Comparison of the measured versus calculated VDE values permitted the structure of each isomer to be confirmed and correlated with its observed photoelectron spectrum. Shell model, electron-counting considerations correctly predicted the relative stabilities of the anionic isomers and identified the stable structure of neutral Al13H.
Atomic Data and Spectral Models for FeII
Bautista, Manuel A; Ballance, Connor; Quinet, Pascal; Ferland, Gary; Mendoza, Claudio; Kallman, Timothy R
2015-01-01
We present extensive calculations of radiative transition rates and electron impact collision strengths for Fe II. The data sets involve 52 levels from the $3d\\,^7$, $3d\\,^64s$, and $3d\\,^54s^2$ configurations. Computations of $A$-values are carried out with a combination of state-of-the-art multiconfiguration approaches, namely the relativistic Hartree--Fock, Thomas--Fermi--Dirac potential, and Dirac--Fock methods; while the $R$-matrix plus intermediate coupling frame transformation, Breit--Pauli $R$-matrix and Dirac $R$-matrix packages are used to obtain collision strengths. We examine the advantages and shortcomings of each of these methods, and estimate rate uncertainties from the resulting data dispersion. We proceed to construct excitation balance spectral models, and compare the predictions from each data set with observed spectra from various astronomical objects. We are thus able to establish benchmarks in the spectral modeling of [Fe II] emission in the IR and optical regions as well as in the UV Fe...
Building a pseudo-atomic model of the anaphase-promoting complex
Energy Technology Data Exchange (ETDEWEB)
Kulkarni, Kiran; Zhang, Ziguo; Chang, Leifu; Yang, Jing; Fonseca, Paula C. A. da; Barford, David, E-mail: david.barford@icr.ac.uk [Institute of Cancer Research, Chester Beatty Laboratories, 237 Fulham Road, London SW3 6JB (United Kingdom)
2013-11-01
This article describes an example of molecular replacement in which atomic models are used to interpret electron-density maps determined using single-particle electron-microscopy data. The anaphase-promoting complex (APC/C) is a large E3 ubiquitin ligase that regulates progression through specific stages of the cell cycle by coordinating the ubiquitin-dependent degradation of cell-cycle regulatory proteins. Depending on the species, the active form of the APC/C consists of 14–15 different proteins that assemble into a 20-subunit complex with a mass of approximately 1.3 MDa. A hybrid approach of single-particle electron microscopy and protein crystallography of individual APC/C subunits has been applied to generate pseudo-atomic models of various functional states of the complex. Three approaches for assigning regions of the EM-derived APC/C density map to specific APC/C subunits are described. This information was used to dock atomic models of APC/C subunits, determined either by protein crystallography or homology modelling, to specific regions of the APC/C EM map, allowing the generation of a pseudo-atomic model corresponding to 80% of the entire complex.
Explicit all-atom modeling of realistically sized ligand-capped nanocrystals.
Kaushik, Ananth P; Clancy, Paulette
2012-03-21
We present a study of an explicit all-atom representation of nanocrystals of experimentally relevant sizes (up to 6 nm), "capped" with alkyl chain ligands, in vacuum. We employ all-atom molecular dynamics simulation methods in concert with a well-tested intermolecular potential model, MM3 (molecular mechanics 3), for the studies presented here. These studies include determining the preferred conformation of an isolated single nanocrystal (NC), pairs of isolated NCs, and (presaging studies of superlattice arrays) unit cells of NC superlattices. We observe that very small NCs (3 nm) behave differently in a superlattice as compared to larger NCs (6 nm and above) due to the conformations adopted by the capping ligands on the NC surface. Short ligands adopt a uniform distribution of orientational preferences, including some that lie against the face of the nanocrystal. In contrast, longer ligands prefer to interdigitate. We also study the effect of changing ligand length and ligand coverage on the NCs on the preferred ligand configurations. Since explicit all-atom modeling constrains the maximum system size that can be studied, we discuss issues related to coarse-graining the representation of the ligands, including a comparison of two commonly used coarse-grained models. We find that care has to be exercised in the choice of coarse-grained model. The data provided by these realistically sized ligand-capped NCs, determined using explicit all-atom models, should serve as a reference standard for future models of coarse-graining ligands using united atom models, especially for self-assembly processes.
Explicit all-atom modeling of realistically sized ligand-capped nanocrystals
Kaushik, Ananth P.
2012-01-01
We present a study of an explicit all-atom representation of nanocrystals of experimentally relevant sizes (up to 6 nm), capped with alkyl chain ligands, in vacuum. We employ all-atom molecular dynamics simulation methods in concert with a well-tested intermolecular potential model, MM3 (molecular mechanics 3), for the studies presented here. These studies include determining the preferred conformation of an isolated single nanocrystal (NC), pairs of isolated NCs, and (presaging studies of superlattice arrays) unit cells of NC superlattices. We observe that very small NCs (3 nm) behave differently in a superlattice as compared to larger NCs (6 nm and above) due to the conformations adopted by the capping ligands on the NC surface. Short ligands adopt a uniform distribution of orientational preferences, including some that lie against the face of the nanocrystal. In contrast, longer ligands prefer to interdigitate. We also study the effect of changing ligand length and ligand coverage on the NCs on the preferred ligand configurations. Since explicit all-atom modeling constrains the maximum system size that can be studied, we discuss issues related to coarse-graining the representation of the ligands, including a comparison of two commonly used coarse-grained models. We find that care has to be exercised in the choice of coarse-grained model. The data provided by these realistically sized ligand-capped NCs, determined using explicit all-atom models, should serve as a reference standard for future models of coarse-graining ligands using united atom models, especially for self-assembly processes. © 2012 American Institute of Physics.
Dynamic decoupling and local atomic order of a model multicomponent metallic glass-former
Kim, Jeongmin; Sung, Bong June
2015-06-01
The dynamics of multicomponent metallic alloys is spatially heterogeneous near glass transition. The diffusion coefficient of one component of the metallic alloys may also decouple from those of other components, i.e., the diffusion coefficient of each component depends differently on the viscosity of metallic alloys. In this work we investigate the dynamic heterogeneity and decoupling of a model system for multicomponent Pd43Cu27Ni10P20 melts by using a hard sphere model that considers the size disparity of alloys but does not take chemical effects into account. We also study how such dynamic behaviors would relate to the local atomic structure of metallic alloys. We find, from molecular dynamics simulations, that the smallest component P of multicomponent Pd43Cu27Ni10P20 melts becomes dynamically heterogeneous at a translational relaxation time scale and that the largest major component Pd forms a slow subsystem, which has been considered mainly responsible for the stabilization of amorphous state of alloys. The heterogeneous dynamics of P atoms accounts for the breakdown of Stokes-Einstein relation and also leads to the dynamic decoupling of P and Pd atoms. The dynamically heterogeneous P atoms decrease the lifetime of the local short-range atomic orders of both icosahedral and close-packed structures by orders of magnitude.
Dynamic decoupling and local atomic order of a model multicomponent metallic glass-former.
Kim, Jeongmin; Sung, Bong June
2015-06-17
The dynamics of multicomponent metallic alloys is spatially heterogeneous near glass transition. The diffusion coefficient of one component of the metallic alloys may also decouple from those of other components, i.e., the diffusion coefficient of each component depends differently on the viscosity of metallic alloys. In this work we investigate the dynamic heterogeneity and decoupling of a model system for multicomponent Pd43Cu27Ni10P20 melts by using a hard sphere model that considers the size disparity of alloys but does not take chemical effects into account. We also study how such dynamic behaviors would relate to the local atomic structure of metallic alloys. We find, from molecular dynamics simulations, that the smallest component P of multicomponent Pd43Cu27Ni10P20 melts becomes dynamically heterogeneous at a translational relaxation time scale and that the largest major component Pd forms a slow subsystem, which has been considered mainly responsible for the stabilization of amorphous state of alloys. The heterogeneous dynamics of P atoms accounts for the breakdown of Stokes-Einstein relation and also leads to the dynamic decoupling of P and Pd atoms. The dynamically heterogeneous P atoms decrease the lifetime of the local short-range atomic orders of both icosahedral and close-packed structures by orders of magnitude.
Optimizing ETL by a Two-level Data Staging Method
DEFF Research Database (Denmark)
Iftikhar, Nadeem
2016-01-01
In data warehousing, the data from source systems are populated into a central data warehouse (DW) through extraction, transformation and loading (ETL). The standard ETL approach usually uses sequential jobs to process the data with dependencies, such as dimension and fact data. It is a non......-/late-arriving data, and fast-/slowly-changing data. The introduced additional staging area decouples loading process from data extraction and transformation, which improves ETL flexibility and minimizes intervention to the data warehouse. This paper evaluates the proposed method empirically, which shows......-trivial task to process the so-called early-/late-arriving data, which arrive out of order. This paper proposes a two-level data staging area method to optimize ETL. The proposed method is an all-in-one solution that supports processing different types of data from operational systems, including early...
De Backer, A; Martinez, G T; Rosenauer, A; Van Aert, S
2013-11-01
In the present paper, a statistical model-based method to count the number of atoms of monotype crystalline nanostructures from high resolution high-angle annular dark-field (HAADF) scanning transmission electron microscopy (STEM) images is discussed in detail together with a thorough study on the possibilities and inherent limitations. In order to count the number of atoms, it is assumed that the total scattered intensity scales with the number of atoms per atom column. These intensities are quantitatively determined using model-based statistical parameter estimation theory. The distribution describing the probability that intensity values are generated by atomic columns containing a specific number of atoms is inferred on the basis of the experimental scattered intensities. Finally, the number of atoms per atom column is quantified using this estimated probability distribution. The number of atom columns available in the observed STEM image, the number of components in the estimated probability distribution, the width of the components of the probability distribution, and the typical shape of a criterion to assess the number of components in the probability distribution directly affect the accuracy and precision with which the number of atoms in a particular atom column can be estimated. It is shown that single atom sensitivity is feasible taking the latter aspects into consideration.
COUPLED ATOMIZATION AND SPRAY MODELLING IN THE SPRAY FORMING PROCESS USING OPENFOAM
DEFF Research Database (Denmark)
Gjesing, Rasmus; Hattel, Jesper Henri; Fritsching, Udo
2009-01-01
The paper presents a numerical model capable of simulating the atomization, break-up and in-flight spray phenomena in the spray forming process. The model is developed and implemented in the freeware code openFOAM. The focus is on studying the coupling effect of the melt break-up phenomena...... model for droplet cooling and solidification. The model is tested and validated against results from literature and experiments. Subsequently, the model is used to simulate the complex flow fields in the spray forming process and the results are discussed. The presented model of the spray forming...
Van der Waals Interactions among Alkali Rydberg Atoms with Excitonic States
Zoubi, Hashem
2015-01-01
We investigate the influence of the appearance of excitonic states on van der Waals interactions among two Rydberg atoms. The atoms are assumed to be in different Rydberg states, e.g., in the $|ns\\rangle$ and $|np\\rangle$ states. The resonant dipole-dipole interactions yield symmetric and antisymmetric excitons, with energy splitting that give rise to new resonances as the atoms approach each other. Only far from these resonances the van der Waals coefficients, $C_6^{sp}$, can be defined. We calculate the $C_6$ coefficients for alkali atoms and present the results for lithium by applying perturbation theory. At short interatomic distances of several $\\mu m$, we show that the widely used simple model of two-level systems for excitons in Rydberg atoms breaks down, and the correct representation implies multi-level atoms. Even though, at larger distances one can keep the two-level systems but in including van der Waals interactions among the atoms.
Modelling of liquid flow after a hydraulic jump on a rotating disk prior to centrifugal atomization
Zhao, Y. Y.; Dowson, A. L.; Jacobs, M. H.
2000-01-01
This paper describes a simplified numerical model which is used to calculate the height distribution, and the radial and tangential velocities of a liquid on a rotating disk after a hydraulic jump and prior to centrifugal atomization. The results obtained from this numerical model are compared with predictions made using previously derived `hydraulic jump' and `analytical' models. Calculations, in conjunction with experimental measurements relating to the trajectory of liquid flow on the atomizing disk, have shown that the numerical model can not only give a reasonable prediction of the hydraulic jump location, but also yields more accurate information regarding the variations in liquid height, and radial and tangential velocities. The model is ideally suited for engineering applications.
Atomicrex—a general purpose tool for the construction of atomic interaction models
Stukowski, Alexander; Fransson, Erik; Mock, Markus; Erhart, Paul
2017-07-01
We introduce atomicrex, an open-source code for constructing interatomic potentials as well as more general types of atomic-scale models. Such effective models are required to simulate extended materials structures comprising many thousands of atoms or more, because electronic structure methods become computationally too expensive at this scale. atomicrex covers a wide range of interatomic potential types and fulfills many needs in atomistic model development. As inputs, it supports experimental property values as well as ab initio energies and forces, to which models can be fitted using various optimization algorithms. The open architecture of atomicrex allows it to be used in custom model development scenarios beyond classical interatomic potentials while thanks to its Python interface it can be readily integrated e.g., with electronic structure calculations or machine learning algorithms.
Atomic Model and Micelle Dynamics of QS-21 Saponin
Directory of Open Access Journals (Sweden)
Conrado Pedebos
2014-03-01
Full Text Available QS-21 is a saponin extracted from Quillaja saponaria, widely investigated as a vaccine immunoadjuvant. However, QS-21 use is mainly limited by its chemical instability, significant variety in molecular composition and low tolerance dose in mammals. Also, this compound tends to form micelles in a concentration-dependent manner. Here, we aimed to characterize its conformation and the process of micelle formation, both experimentally and computationally. Therefore, molecular dynamics (MD simulations were performed in systems containing different numbers of QS-21 molecules in aqueous solution, in order to evaluate the spontaneous micelle formation. The applied methodology allowed the generation of micelles whose sizes were shown to be in high agreement with small-angle X-ray scattering (SAXS. Furthermore, the ester linkage between fucose and acyl chain was less solvated in the micellar form, suggesting a reduction in hydrolysis. This is the first atomistic interpretation of previous experimental data, the first micellar characterization of saponin micelles by SAXS and first tridimensional model of a micelle constituted of saponins, contributing to the understanding of the molecular basis of these compounds.
Plasma-statistical models of the atom in the theory of some collisional and radiative processes
Astapenko, VA
2002-01-01
A plasma-statistical model was used to describe collisional and radiative processes involving target ionization, namely, collisional ionization of atoms and incoherent polarization bremsstrahlung. The cross sections of these processes were expressed through the Compton profile of X-ray scattering, f
Construction of an E. Coli genome-scale atom mapping model for MFA calculations.
Ravikirthi, Prabhasa; Suthers, Patrick F; Maranas, Costas D
2011-06-01
Metabolic flux analysis (MFA) has so far been restricted to lumped networks lacking many important pathways, partly due to the difficulty in automatically generating isotope mapping matrices for genome-scale metabolic networks. Here we introduce a procedure that uses a compound matching algorithm based on the graph theoretical concept of pattern recognition along with relevant reaction information to automatically generate genome-scale atom mappings which trace the path of atoms from reactants to products for every reaction. The procedure is applied to the iAF1260 metabolic reconstruction of Escherichia coli yielding the genome-scale isotope mapping model imPR90068. This model maps 90,068 non-hydrogen atoms that span all 2,077 reactions present in iAF1260 (previous largest mapping model included 238 reactions). The expanded scope of the isotope mapping model allows the complete tracking of labeled atoms through pathways such as cofactor and prosthetic group biosynthesis and histidine metabolism. An EMU representation of imPR90068 is also constructed and made available.
New phases in an extended Hubbard model explicitly including atomic polarizabilities
Brink, van de J.; Meinders, M.B.J.; Lorenzana, J.; Eder, R.; Sawatzky, G.A.
1996-01-01
We consider the influence of a nearest-neighbor Coulomb interaction in an extended Hubbard model and introduce a new interaction term which simulates atomic polarizabilities. This has the effect of screening the on-site Coulomb interaction for charged excitations, unlike a neighbor Coulomb interacti
A simple model for atomic layer doped field-effect transistor (ALD-FET) electronic states
Energy Technology Data Exchange (ETDEWEB)
Mora R, M.E. [Centro de Investigaciones en Optica, Unidad Aguascalientes. Juan de Montoro 207, Zona Centro, 20000 Aguascalientes (Mexico); Gaggero S, L.M. [Escuela de Fisica, Universidad Autonoma de Zacatecas, Av. Preparatoria 301, 98060 Zacatecas (Mexico)
1998-12-31
We propose a simple potential model based on the Thomas-Fermi approximation to reproduce the main properties of the electronic structure of an atomic layer doped field effect transistor. Preliminary numerical results for a Si-based ALD-FET justify why bound electronic states are not observed in the experiment. (Author)
Atomic Dipole Squeezing in the Correlated Two-Mode Two-Photon Jaynes-Cummings Model
Dong, Zhengchao; Zhao, Yonglin
1996-01-01
In this paper, we study the atomic dipole squeezing in the correlated two-mode two-photon JC model with the field initially in the correlated two-mode SU(1,1) coherent state. The effects of detuning, field intensity and number difference between the two field modes are investigated through numerical calculation.
Kinetic model of II-VI(001) semiconductor surfaces : Growth rates in atomic layer epitaxy
Volkmann, T; Ahr, M; Biehl, M
2004-01-01
We present a zinc-blende lattice gas model of II-VI(001) surfaces, which is investigated by means of kinetic Monte Carlo simulations. Anisotropic effective interactions between surface metal atoms allow for the description of, e.g., the sublimation of CdTe(001), including the reconstruction of Cd-te
Elliott, Simon D; Dey, Gangotri; Maimaiti, Yasheng; Ablat, Hayrensa; Filatova, Ekaterina A; Fomengia, Glen N
2016-07-01
Recent progress in the simulation of the chemistry of atomic layer deposition (ALD) is presented for technologically important materials such as alumina, silica, and copper metal. Self-limiting chemisorption of precursors onto substrates is studied using density functional theory so as to determine reaction pathways and aid process development. The main challenges for the future of ALD modeling are outlined.
Dittrich, Birger; Wandtke, Claudia M; Meents, Alke; Pröpper, Kevin; Mondal, Kartik Chandra; Samuel, Prinson P; Amin Sk, Nurul; Singh, Amit Pratap; Roesky, Herbert W; Sidhu, Navdeep
2015-02-02
Single-crystal X-ray diffraction (XRD) is often considered the gold standard in analytical chemistry, as it allows element identification as well as determination of atom connectivity and the solid-state structure of completely unknown samples. Element assignment is based on the number of electrons of an atom, so that a distinction of neighboring heavier elements in the periodic table by XRD is often difficult. A computationally efficient procedure for aspherical-atom least-squares refinement of conventional diffraction data of organometallic compounds is proposed. The iterative procedure is conceptually similar to Hirshfeld-atom refinement (Acta Crystallogr. Sect. A- 2008, 64, 383-393; IUCrJ. 2014, 1,61-79), but it relies on tabulated invariom scattering factors (Acta Crystallogr. Sect. B- 2013, 69, 91-104) and the Hansen/Coppens multipole model; disordered structures can be handled as well. Five linear-coordinate 3d metal complexes, for which the wrong element is found if standard independent-atom model scattering factors are relied upon, are studied, and it is shown that only aspherical-atom scattering factors allow a reliable assignment. The influence of anomalous dispersion in identifying the correct element is investigated and discussed.
Modeling inelastic phonon scattering in atomic- and molecular-wire junctions
DEFF Research Database (Denmark)
Paulsson, Magnus; Frederiksen, Thomas; Brandbyge, Mads
2005-01-01
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the nonequilibrium Green's function method. The accuracy is demonstrated with a first-principles calculation on an atomic gold wire. Quantitative agreement between...... the full nonequilibrium Green's function calculation and the newly derived expressions is obtained while simplifying the computational burden by several orders of magnitude. In addition, analytical models provide intuitive understanding of the conductance including nonequilibrium heating and provide...... a convenient way of parameterizing the physics. This is exemplified by fitting the expressions to the experimentally observed conductances through both an atomic gold wire and a hydrogen molecule....
Dynamics for a two-atom two-mode intensity-dependent Raman coupled model
Singh, S.; Gilhare, K.
2016-06-01
We study the quantum dynamics of a two-atom Raman coupled model interacting with a quantized bimodal field with intensity-dependent coupling terms in a lossless cavity. The unitary transformation method used to solve the time-dependent problem also gives the eigensolutions of the interaction Hamiltonian. We study the atomic-population dynamics and dynamics of the photon statistics in the two cavity modes, and present evidence of cooperative effects in the production of antibunching and anticorrelations between the modes. We also investigate the effect of detuning on the evolution of second-order correlation functions and observe that the oscillations become more rapid for large detuning.
Simulations of Edge Effect in 1D Spin Crossover Compounds by Atom-Phonon Coupling Model
Linares, J.; Chiruta, D.; Jureschi, C. M.; Alayli, Y.; Turcu, C. O.; Dahoo, P. R.
2016-08-01
We used the atom-phonon coupling model to explain and illustrate the behaviour of a linear nano-chain of molecules. The analysis of the system's behaviour was performed using Free Energy method, and by applying Monte Carlo Metropolis (MCM) method which take into account the phonon contribution. In particular we tested both the MCM algorithm and the dynamic-matrix method and we expose how the thermal behaviour of a 1D spin crossover system varies as a function of different factors. Furthermore we blocked the edge atoms of the chain in its high spin state to study the effect on the system's behaviour.
Dynamics for a two-atom two-mode intensity-dependent Raman coupled model
Energy Technology Data Exchange (ETDEWEB)
Singh, S., E-mail: vasudha-rnc1@rediffmail.com, E-mail: sudhhasingh@gmail.com; Gilhare, K. [Ranchi University, Department of Physics (India)
2016-06-15
We study the quantum dynamics of a two-atom Raman coupled model interacting with a quantized bimodal field with intensity-dependent coupling terms in a lossless cavity. The unitary transformation method used to solve the time-dependent problem also gives the eigensolutions of the interaction Hamiltonian. We study the atomic-population dynamics and dynamics of the photon statistics in the two cavity modes, and present evidence of cooperative effects in the production of antibunching and anticorrelations between the modes. We also investigate the effect of detuning on the evolution of second-order correlation functions and observe that the oscillations become more rapid for large detuning.
Kozlov, Alex; Quiney, Harry
2016-01-01
We describe a method for the calculation of photoionization cross-sections using square-integrable amplitudes obtained from the diagonalization of finite-basis set representations of the electronic Hamiltonian. Three examples are considered: a model example in which the final state is a free particle, the hydrogen atom and neutral atomic sodium. The method exploits the Whittaker-Shannon-Kotel'nikov sampling theorem, which is widely used in digital signal sampling and reconstruction. The approach reproduces known data with very good accuracy and converges to the exact solution with increase of the basis set size.
Model for Interaction Between Photon and Cold Atom in QED Cavity
Institute of Scientific and Technical Information of China (English)
ZHANG Li; WANG Cheng; LI Yan-Min; RUAN Sheng-Ping; XUAN Li
2004-01-01
A model has been established for the interaction between a single-mode optical field and a 2-energy-level cold atom with exact analytic solutions given. The processes of momentum and energy exchanges between the optical field and the cold atom due to the interaction between them are discussed in detail, and a formula has been given for the variation of momentum and energy exchange volumes with time t in dress state while both the effects of photon recoil and Doppler effect are taken into consideration.
Kozlov, A.; Saha, S.; Quiney, H. M.
2017-01-01
We describe a method for the calculation of photoionization cross-sections using square-integrable amplitudes obtained from the diagonalization of finite-basis set representations of the electronic Hamiltonian. Three examples are considered: a model example in which the final state is a free particle, the hydrogen atom and neutral atomic sodium. The method exploits the Whittaker-Shannon-Kotel’nikov sampling theorem, which is widely used in digital signal sampling and reconstruction. The approach reproduces known data with very good accuracy and converges to the exact solution with increase of the basis set size.
Popa, Alexandru
2013-01-01
Applications of Quantum and Classical Connections in Modeling Atomic, Molecular and Electrodynamical Systems is a reference on the new field of relativistic optics, examining topics related to relativistic interactions between very intense laser beams and particles. Based on 30 years of research, this unique book connects the properties of quantum equations to corresponding classical equations used to calculate the energetic values and the symmetry properties of atomic, molecular and electrodynamical systems. In addition, it examines applications for these methods, and for the calculation of
Institute of Scientific and Technical Information of China (English)
LIU Zong-Liang; LI Shao-Hua; CHEN Chang-Yong
2008-01-01
We propose a scheme for approximately and conditionally teleporting an unknown atomic-entangled state in dissipative cavity QED.It is the further development of the scheme of [Phys.Rev.A 69 (2004) 064302],where the cavity mode decay has not been considered and the state teleportated is an unknown atomic state.In this paper,we investigate the influence of the decay on the approximate and conditional teleportation of the unknown atomic-entangled state,which is different from that teleportated in [Phys.Rev.A 69 (2004) 064302] and then give the fidelity of the teleportation,which depends on the cavity mode decay.The scheme may be generalized to not only the teleportation of the cavity-mode-entangled-state by means of a single atom but also the teleportation of the unknown trapped-ion-entangled-state in a linear ion trap.
Parity violation in atomic cesium and alternatives to the standard model of electroweak interactions
Bouchiat, C.; Piketty, C. A.
1983-08-01
We study the implications of the recent observation of a parity violation in atomic cesium. After a discussion of the uncertainties associated with the atomic physics calculations we derive conservative bounds for the weak charge QW. These bounds are used to put constraints on alternatives to the standard electroweak model, involving an ``extra U(1)'' gauge group. We analyze the possibility that the extra gauge boson might be very and give, as a by-product, the typical range of momentum transfer explored in atomic parity violation experiments. Laboratoire Propre du Centre National de la Recherche Scientifique associée à l'Ecole Normale Supérieure et à l'Université de Paris Sud.
Finite Bias Calculations to Model Interface Dipoles in Electrochemical Cells at the Atomic Scale
DEFF Research Database (Denmark)
Hansen, Martin Hangaard; Jin, Chengjun; Thygesen, Kristian Sommer
2016-01-01
The structure of an electrochemical interface is not determined by any external electrostatic field, but rather by external chemical potentials. This paper demonstrates that the electric double layer should be understood fundamentally as an internal electric field set up by the atomic structure t...... to satisfy the thermodynamic constraints imposed by the environment. This is captured by the generalized computational hydrogen electrode model, which enables us to make efficient first-principles calculations of atomic scale properties of the electrochemical interface.......The structure of an electrochemical interface is not determined by any external electrostatic field, but rather by external chemical potentials. This paper demonstrates that the electric double layer should be understood fundamentally as an internal electric field set up by the atomic structure...
Institute of Scientific and Technical Information of China (English)
ZHOU Yu-Rong; CHEN Chang-Yong; PAN Hui-Mei; GUO Feng; PANG Xiao-Feng
2008-01-01
A scheme for approximately and conditionally teleporting an unknown atomic state in dissipative cavity QED is proposed. It is the extension of the scheme of [Phys. Rev. A 69 (2004) 064302], where the cavity mode decay has not been considered and only a time point of system evolution and the corresponding fidelity implementing the teleportation are given. In fact, the cavity mode decay exists really and must be delt with. In this paper, we investigate the influence from the cavity mode decay on the implementation of the approximate and conditional teleportation by means of the dissipative Jaynes Cummings model and then show the analytical expression of the fidelity of realization of the teleportation, Alternatively, our scheme does not involve an additional atom, only requiring two atoms and one single-mode cavity.
Model operator approach to the Lamb shift calculations in relativistic many-electron atoms
Shabaev, V M; Yerokhin, V A
2013-01-01
A model operator approach to calculations of the QED corrections to energy levels in relativistic many-electron atomic systems is developed. The model Lamb shift operator is represented by a sum of local and nonlocal potentials which are defined using the results of ab initio calculations of the diagonal and nondiagonal matrix elements of the one-loop QED operator with H-like wave functions. The model operator can be easily included in any calculations based on the Dirac-Coulomb-Breit Hamiltonian. Efficiency of the method is demonstrated by comparison of the model QED operator results for the Lamb shifts in many-electron atoms and ions with exact QED calculations.
Ma, Qianli; Dagdigian, Paul J
2011-07-01
A kinetic model previously developed to predict the relative intensities of atomic emission lines in laser-induced breakdown spectroscopy has been extended to include processes related to CN and C(2) molecular emissions. Simulations with this model were performed to predict the relative excited-state populations. The results from the simulations are compared with experimentally determined excited-state populations from 1,064 nm laser irradiation of organic residues on aluminum foil. The model reasonably predicts the relative intensity of the molecular emissions. Significantly, the model reproduces the vastly different temporal profiles of the atomic and molecular emissions. The latter are found to extend to much longer times after the laser pulse, and this appears to be due to the increasing concentration of the molecules versus time. From the simulations, the important processes affecting the CN and C(2) concentrations are identified.
Berry phase in a two-atom Jaynes-Cummings model with Kerr medium
Bu, Shen-Ping; Zhang, Guo-Feng; Liu, Jia; Chen, Zi-Yu
2008-12-01
The Jaynes-Cummings model (JCM) is an very important model for describing interaction between quantized electromagnetic fields and atoms in cavity quantum electrodynamics (QED). This model is generalized in many different directions since it predicts many novel quantum effects that can be verified by modern physics experimental technologies. In this paper, the Berry phase and entropy of the ground state for arbitrary photon number n of a two-atom Jaynes-Cummings model with Kerr-like medium are investigated. It is found that there is some correspondence between their images, especially the existence of a curve in the Δ-ɛ plane along which the energy, Berry phase and entropy all reach their special values. So it is available for detecting entanglement by applying Berry phase.
Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling
Energy Technology Data Exchange (ETDEWEB)
Bonfanti, Matteo, E-mail: matteo.bonfanti@unimi.it [Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano (Italy); Jackson, Bret [Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003 (United States); Hughes, Keith H. [School of Chemistry, Bangor University, Bangor, Gwynedd LL57 2UW (United Kingdom); Burghardt, Irene [Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt, Max-von-Laue-Str. 7, 60438 Frankfurt/Main (Germany); Martinazzo, Rocco, E-mail: rocco.martinazzo@unimi.it [Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano (Italy); Istituto di Scienze e Tecnologie Molecolari, Consiglio Nazionale delle Richerche, v. Golgi 19, 20133 Milano (Italy)
2015-09-28
An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that forms the covalent bond, and it is described by a previously developed 4D potential energy surface based on density functional theory ab initio data. The bath describes the rest of the carbon lattice and is obtained from an empirical force field through inversion of a classical equilibrium correlation function describing the hydrogen motion. By construction, model building easily accommodates improvements coming from the use of higher level electronic structure theory for the system. Further, it is well suited to a determination of the system-environment coupling by means of ab initio molecular dynamics. This paper details the system-bath modeling and shows its application to the quantum dynamics of vibrational relaxation of a chemisorbed hydrogen atom, which is here investigated at T = 0 K with the help of the multi-configuration time-dependent Hartree method. Paper II deals with the sticking dynamics.
Accurate model annotation of a near-atomic resolution cryo-EM map.
Hryc, Corey F; Chen, Dong-Hua; Afonine, Pavel V; Jakana, Joanita; Wang, Zhao; Haase-Pettingell, Cameron; Jiang, Wen; Adams, Paul D; King, Jonathan A; Schmid, Michael F; Chiu, Wah
2017-03-21
Electron cryomicroscopy (cryo-EM) has been used to determine the atomic coordinates (models) from density maps of biological assemblies. These models can be assessed by their overall fit to the experimental data and stereochemical information. However, these models do not annotate the actual density values of the atoms nor their positional uncertainty. Here, we introduce a computational procedure to derive an atomic model from a cryo-EM map with annotated metadata. The accuracy of such a model is validated by a faithful replication of the experimental cryo-EM map computed using the coordinates and associated metadata. The functional interpretation of any structural features in the model and its utilization for future studies can be made in the context of its measure of uncertainty. We applied this protocol to the 3.3-Å map of the mature P22 bacteriophage capsid, a large and complex macromolecular assembly. With this protocol, we identify and annotate previously undescribed molecular interactions between capsid subunits that are crucial to maintain stability in the absence of cementing proteins or cross-linking, as occur in other bacteriophages.
Polat-Yaseen, Zeynep
2012-01-01
This study was designed for two major goals, which are to describe students' mental models about atom concept from 6th to 8th grade and to compare students' mental models with visual representations of atom in textbooks. Qualitative and quantitative data were collected with 4 open-ended questions including drawings which were quantified using the…
Modeling the heating and atomic kinetics of a photoionized neon plasma experiment
Lockard, Tom E.
Motivated by gas cell photoionized plasma experiments performed by our group at the Z facility of Sandia National Laboratories, we discuss in this dissertation a modeling study of the heating and ionization of the plasma for conditions characteristic of these experiments. Photoionized plasmas are non-equilibrium systems driven by a broadband x-ray radiation flux. They are commonly found in astrophysics but rarely seen in the laboratory. Several modeling tools have been employed: (1) a view-factor computer code constrained with side x-ray power and gated monochromatic image measurements of the z-pinch radiation, to model the time-history of the photon-energy resolved x-ray flux driving the photoionized plasma, (2) a Boltzmann self-consistent electron and atomic kinetics model to simulate the electron distribution function and configuration-averaged atomic kinetics, (3) a radiation-hydrodynamics code with inline non-equilibrium atomic kinetics to perform a comprehensive numerical simulation of the experiment and plasma heating, and (4) steady-state and time-dependent collisional-radiative atomic kinetics calculations with fine-structure energy level description to assess transient effects in the ionization and charge state distribution of the plasma. The results indicate that the photon-energy resolved x-ray flux impinging on the front window of the gas cell is very well approximated by a linear combination of three geometrically-diluted Planckian distributions. Knowledge of the spectral details of the x-ray drive turned out to be important for the heating and ionization of the plasma. The free electrons in the plasma thermalize quickly relative to the timescales associated with the time-history of the x-ray drive and the plasma atomic kinetics. Hence, electrons are well described by a Maxwellian energy distribution of a single temperature. This finding is important to support the application of a radiation-hydrodynamic model to simulate the experiment. It is found
Protein Nano-Object Integrator (ProNOI for generating atomic style objects for molecular modeling
Directory of Open Access Journals (Sweden)
Smith Nicholas
2012-12-01
Full Text Available Abstract Background With the progress of nanotechnology, one frequently has to model biological macromolecules simultaneously with nano-objects. However, the atomic structures of the nano objects are typically not available or they are solid state entities. Because of that, the researchers have to investigate such nano systems by generating models of the nano objects in a manner that the existing software be able to carry the simulations. In addition, it should allow generating composite objects with complex shape by combining basic geometrical figures and embedding biological macromolecules within the system. Results Here we report the Protein Nano-Object Integrator (ProNOI which allows for generating atomic-style geometrical objects with user desired shape and dimensions. Unlimited number of objects can be created and combined with biological macromolecules in Protein Data Bank (PDB format file. Once the objects are generated, the users can use sliders to manipulate their shape, dimension and absolute position. In addition, the software offers the option to charge the objects with either specified surface or volumetric charge density and to model them with user-desired dielectric constants. According to the user preference, the biological macromolecule atoms can be assigned charges and radii according to four different force fields: Amber, Charmm, OPLS and PARSE. The biological macromolecules and the atomic-style objects are exported as a position, charge and radius (PQR file, or if a default dielectric constant distribution is not selected, it is exported as a position, charge, radius and epsilon (PQRE file. As illustration of the capabilities of the ProNOI, we created a composite object in a shape of a robot, aptly named the Clemson Robot, whose parts are charged with various volumetric charge densities and holds the barnase-barstar protein complex in its hand. Conclusions The Protein Nano-Object Integrator (ProNOI is a convenient tool for
Protein Nano-Object Integrator (ProNOI) for generating atomic style objects for molecular modeling.
Smith, Nicholas; Campbell, Brandon; Li, Lin; Li, Chuan; Alexov, Emil
2012-12-05
With the progress of nanotechnology, one frequently has to model biological macromolecules simultaneously with nano-objects. However, the atomic structures of the nano objects are typically not available or they are solid state entities. Because of that, the researchers have to investigate such nano systems by generating models of the nano objects in a manner that the existing software be able to carry the simulations. In addition, it should allow generating composite objects with complex shape by combining basic geometrical figures and embedding biological macromolecules within the system. Here we report the Protein Nano-Object Integrator (ProNOI) which allows for generating atomic-style geometrical objects with user desired shape and dimensions. Unlimited number of objects can be created and combined with biological macromolecules in Protein Data Bank (PDB) format file. Once the objects are generated, the users can use sliders to manipulate their shape, dimension and absolute position. In addition, the software offers the option to charge the objects with either specified surface or volumetric charge density and to model them with user-desired dielectric constants. According to the user preference, the biological macromolecule atoms can be assigned charges and radii according to four different force fields: Amber, Charmm, OPLS and PARSE. The biological macromolecules and the atomic-style objects are exported as a position, charge and radius (PQR) file, or if a default dielectric constant distribution is not selected, it is exported as a position, charge, radius and epsilon (PQRE) file. As illustration of the capabilities of the ProNOI, we created a composite object in a shape of a robot, aptly named the Clemson Robot, whose parts are charged with various volumetric charge densities and holds the barnase-barstar protein complex in its hand. The Protein Nano-Object Integrator (ProNOI) is a convenient tool for generating atomic-style nano shapes in conjunction with
Liu, Guisen; Cheng, Xi; Wang, Jian; Chen, Kaiguo; Shen, Yao
2017-03-02
Prediction of Peierls stress associated with dislocation glide is of fundamental concern in understanding and designing the plasticity and mechanical properties of crystalline materials. Here, we develop a nonlocal semi-discrete variational Peierls-Nabarro (SVPN) model by incorporating the nonlocal atomic interactions into the semi-discrete variational Peierls framework. The nonlocal kernel is simplified by limiting the nonlocal atomic interaction in the nearest neighbor region, and the nonlocal coefficient is directly computed from the dislocation core structure. Our model is capable of accurately predicting the displacement profile, and the Peierls stress, of planar-extended core dislocations in face-centered cubic structures. Our model could be extended to study more complicated planar-extended core dislocations, such as {111} dislocations in Al-based and Ti-based intermetallic compounds.
Coupled molecular and cantilever dynamics model for frequency-modulated atomic force microscopy.
Klocke, Michael; Wolf, Dietrich E
2016-01-01
A molecular dynamics model is presented, which adds harmonic potentials to the atomic interactions to mimic the elastic properties of an AFM cantilever. It gives new insight into the correlation between the experimentally monitored frequency shift and cantilever damping due to the interaction between tip atoms and scanned surface. Applying the model to ionic crystals with rock salt structure two damping mechanisms are investigated, which occur separately or simultaneously depending on the tip position. These mechanisms are adhesion hysteresis on the one hand and lateral excitations of the cantilever on the other. We find that the short range Lennard-Jones part of the atomic interaction alone is sufficient for changing the predominant mechanism. When the long range ionic interaction is switched off, the two damping mechanisms occur with a completely different pattern, which is explained by the energy landscape for the apex atom of the tip. In this case the adhesion hysteresis is always associated with a distinct lateral displacement of the tip. It is shown how this may lead to a systematic shift between the periodic patterns obtained from the frequency and from the damping signal, respectively.
Coupled molecular and cantilever dynamics model for frequency-modulated atomic force microscopy
Directory of Open Access Journals (Sweden)
Michael Klocke
2016-05-01
Full Text Available A molecular dynamics model is presented, which adds harmonic potentials to the atomic interactions to mimic the elastic properties of an AFM cantilever. It gives new insight into the correlation between the experimentally monitored frequency shift and cantilever damping due to the interaction between tip atoms and scanned surface. Applying the model to ionic crystals with rock salt structure two damping mechanisms are investigated, which occur separately or simultaneously depending on the tip position. These mechanisms are adhesion hysteresis on the one hand and lateral excitations of the cantilever on the other. We find that the short range Lennard-Jones part of the atomic interaction alone is sufficient for changing the predominant mechanism. When the long range ionic interaction is switched off, the two damping mechanisms occur with a completely different pattern, which is explained by the energy landscape for the apex atom of the tip. In this case the adhesion hysteresis is always associated with a distinct lateral displacement of the tip. It is shown how this may lead to a systematic shift between the periodic patterns obtained from the frequency and from the damping signal, respectively.
Rognlien, Thomas; Rensink, Marvin
2016-10-01
Transport simulations for the edge plasma of tokamaks and other magnetic fusion devices requires the coupling of plasma and recycling or injected neutral gas. There are various neutral models used for this purpose, e.g., atomic fluid model, a Monte Carlo particle models, transition/escape probability methods, and semi-analytic models. While the Monte Carlo method is generally viewed as the most accurate, it is time consuming, which becomes even more demanding for device simulations of high densities and size typical of fusion power plants because the neutral collisional mean-free path becomes very small. Here we examine the behavior of an extended fluid neutral model for hydrogen that includes both atoms and molecules, which easily includes nonlinear neutral-neutral collision effects. In addition to the strong charge-exchange between hydrogen atoms and ions, elastic scattering is included among all species. Comparisons are made with the DEGAS 2 Monte Carlo code. Work performed for U.S. DoE by LLNL under Contract DE-AC52-07NA27344.
Savin, Daniel Wolf; Ciccarino, Christopher
2017-06-01
Meteors passing through Earth’s atmosphere and space vehicles returning to Earth from beyond orbit enter the atmosphere at hypersonic velocities (greater than Mach 5). The resulting shock front generates a high temperature reactive plasma around the meteor or vehicle (with temperatures greater than 10,000 K). This intense heat is transferred to the entering object by radiative and convective processes. Modeling the processes a meteor undergoes as it passes through the atmosphere and designing vehicles to withstand these conditions requires an accurate understanding of the underlying non-equilibrium high temperature chemistry. Nitrogen chemistry is particularly important given the abundance of nitrogen in Earth's atmosphere. Line emission by atomic nitrogen is a major source of radiative heating during atomspheric entry. Our ability to accurately calculate this heating is hindered by uncertainties in the electron-impact ionization (EII) rate coefficient for atomic nitrogen.Here we present new EII calculations for atomic nitrogen. The atom is treated as a 69 level system, incorporating Rydberg values up to n=20. Level-specific cross sections are from published B-Spline R-Matrix-with-Pseudostates results for the first three levels and binary-encounter Bethe (BEB) calculations that we have carried out for the remaining 59 levels. These cross section data have been convolved into level-specific rate coefficients and fit with the commonly-used Arrhenius-Kooij formula for ease of use in hypersonic chemical models. The rate coefficient data can be readily scaled by the relevant atomic nitrogen partition function which varies in time and space around the meteor or reentry vehicle. Providing data up to n=20 also enables modelers to account for the density-dependent lowering of the continuum.
Tunable two-dimensional arrays of single Rydberg atoms for realizing quantum Ising models.
Labuhn, Henning; Barredo, Daniel; Ravets, Sylvain; de Léséleuc, Sylvain; Macrì, Tommaso; Lahaye, Thierry; Browaeys, Antoine
2016-06-30
Spin models are the prime example of simplified many-body Hamiltonians used to model complex, strongly correlated real-world materials. However, despite the simplified character of such models, their dynamics often cannot be simulated exactly on classical computers when the number of particles exceeds a few tens. For this reason, quantum simulation of spin Hamiltonians using the tools of atomic and molecular physics has become a very active field over the past years, using ultracold atoms or molecules in optical lattices, or trapped ions. All of these approaches have their own strengths and limitations. Here we report an alternative platform for the study of spin systems, using individual atoms trapped in tunable two-dimensional arrays of optical microtraps with arbitrary geometries, where filling fractions range from 60 to 100 per cent. When excited to high-energy Rydberg D states, the atoms undergo strong interactions whose anisotropic character opens the way to simulating exotic matter. We illustrate the versatility of our system by studying the dynamics of a quantum Ising-like spin-1/2 system in a transverse field with up to 30 spins, for a variety of geometries in one and two dimensions, and for a wide range of interaction strengths. For geometries where the anisotropy is expected to have small effects on the dynamics, we find excellent agreement with ab initio simulations of the spin-1/2 system, while for strongly anisotropic situations the multilevel structure of the D states has a measurable influence. Our findings establish arrays of single Rydberg atoms as a versatile platform for the study of quantum magnetism.
Institute of Scientific and Technical Information of China (English)
王忠纯
2004-01-01
@@ We study the properties of the atoms and cavity field in the Tavis-Cummings Model where the two atoms interact each other and also are driven by an external classical field.We consider the special case that the cavity is initially in a coherent state.After work out the atomic inversion, the average photons number and the Mandel parameter in the driven Tavis-Cummings Model, we do numerical analysis of them, and pay special attention to the dynamical behavior of the atoms and the cavity field modified by the external field.
Quantum logic gates with two-level trapped ions beyond Lamb-Dicke limit
Institute of Scientific and Technical Information of China (English)
Zheng Xiao-Juan; Luo Yi-Min; Cai Jian-Wu
2009-01-01
In the system with two two-level ions confined in a linear trap,this paper presents a simple scheme to realize the quantum phase gate(QPG)and the swap gate beyond the Lamb-Dicke(LD)limit.These two-qubit quantum logic gates only involve the internal states of two trapped ions.The scheme does not use the vibrational mode as the data bus and only requires a single resonant interaction of the ions with the lasers.Neither the LD approximation nor the auxiliary atomic level is needed in the proposed scheme.Thus the scheme is simple and the interaction time is very short,which is important in view of decoherence.The experimental feasibility for achieving this scheme is also discussed.
A novel two-level dielectric barrier discharge reactor for methyl orange degradation.
Tao, Xumei; Wang, Guowei; Huang, Liang; Ye, Qingguo; Xu, Dongyan
2016-12-15
A novel pilot two-level dielectric barrier discharge (DBD) reactor has been proposed and applied for degradation of continuous model wastewater. The two-level DBD reactor was skillfully realized with high space utilization efficiency and large contact area between plasma and wastewater. Various conditions such as applied voltage, initial concentration and initial pH value on methyl orange (MO) model wastewater degradation were investigated. The results showed that the appropriate applied voltage was 13.4 kV; low initial concentration and low initial pH value were conducive for MO degradation. The percentage removal of 4 L MO with concentration of 80 mg/L reached 94.1% after plasma treatment for 80min. Based on ultraviolet spectrum (UV), Infrared spectrum (IR), liquid chromatography-mass spectrometry (LC-MS) analysis of degradation intermediates and products, insights in the degradation pathway of MO were proposed.
Atomic-level structural and functional model of a bacterial photosynthetic membrane vesicle.
Sener, Melih K; Olsen, John D; Hunter, C Neil; Schulten, Klaus
2007-10-02
The photosynthetic unit (PSU) of purple photosynthetic bacteria consists of a network of bacteriochlorophyll-protein complexes that absorb solar energy for eventual conversion to ATP. Because of its remarkable simplicity, the PSU can serve as a prototype for studies of cellular organelles. In the purple bacterium Rhodobacter sphaeroides the PSU forms spherical invaginations of the inner membrane, approximately 70 nm in diameter, composed mostly of light-harvesting complexes, LH1 and LH2, and reaction centers (RCs). Atomic force microscopy studies of the intracytoplasmic membrane have revealed the overall spatial organization of the PSU. In the present study these atomic force microscopy data were used to construct three-dimensional models of an entire membrane vesicle at the atomic level by using the known structure of the LH2 complex and a structural model of the dimeric RC-LH1 complex. Two models depict vesicles consisting of 9 or 18 dimeric RC-LH1 complexes and 144 or 101 LH2 complexes, representing a total of 3,879 or 4,464 bacteriochlorophylls, respectively. The in silico reconstructions permit a detailed description of light absorption and electronic excitation migration, including computation of a 50-ps excitation lifetime and a 95% quantum efficiency for one of the model membranes, and demonstration of excitation sharing within the closely packed RC-LH1 dimer arrays.
Building a pseudo-atomic model of the anaphase-promoting complex.
Kulkarni, Kiran; Zhang, Ziguo; Chang, Leifu; Yang, Jing; da Fonseca, Paula C A; Barford, David
2013-11-01
The anaphase-promoting complex (APC/C) is a large E3 ubiquitin ligase that regulates progression through specific stages of the cell cycle by coordinating the ubiquitin-dependent degradation of cell-cycle regulatory proteins. Depending on the species, the active form of the APC/C consists of 14-15 different proteins that assemble into a 20-subunit complex with a mass of approximately 1.3 MDa. A hybrid approach of single-particle electron microscopy and protein crystallography of individual APC/C subunits has been applied to generate pseudo-atomic models of various functional states of the complex. Three approaches for assigning regions of the EM-derived APC/C density map to specific APC/C subunits are described. This information was used to dock atomic models of APC/C subunits, determined either by protein crystallography or homology modelling, to specific regions of the APC/C EM map, allowing the generation of a pseudo-atomic model corresponding to 80% of the entire complex.
Atomic density functional and diagram of structures in the phase field crystal model
Ankudinov, V. E.; Galenko, P. K.; Kropotin, N. V.; Krivilyov, M. D.
2016-02-01
The phase field crystal model provides a continual description of the atomic density over the diffusion time of reactions. We consider a homogeneous structure (liquid) and a perfect periodic crystal, which are constructed from the one-mode approximation of the phase field crystal model. A diagram of 2D structures is constructed from the analytic solutions of the model using atomic density functionals. The diagram predicts equilibrium atomic configurations for transitions from the metastable state and includes the domains of existence of homogeneous, triangular, and striped structures corresponding to a liquid, a body-centered cubic crystal, and a longitudinal cross section of cylindrical tubes. The method developed here is employed for constructing the diagram for the homogeneous liquid phase and the body-centered iron lattice. The expression for the free energy is derived analytically from density functional theory. The specific features of approximating the phase field crystal model are compared with the approximations and conclusions of the weak crystallization and 2D melting theories.
Why has the bohr-sommerfeld model of the atom been ignoredby general chemistry textbooks?
Niaz, Mansoor; Cardellini, Liberato
2011-12-01
Bohr's model of the atom is considered to be important by general chemistry textbooks. A major shortcoming of this model was that it could not explain the spectra of atoms containing more than one electron. In order to increase the explanatory power of the model, Sommerfeld hypothesized the existence of elliptical orbits. This study has the following objectives: 1) Formulation of criteria based on a history and philosophy of science framework; and 2) Evaluation of university-level general chemistry textbooks based on the criteria, published in Italy and U.S.A. Presentation of a textbook was considered to be "satisfactory" if it included a description of the Bohr-Sommerfeld model along with diagrams of the elliptical orbits. Of the 28 textbooks published in Italy that were analyzed, only five were classified as "satisfactory". Of the 46 textbooks published in U.S.A., only three were classified as "satisfactory". This study has the following educational implications: a) Sommerfeld's innovation (auxiliary hypothesis) by introducing elliptical orbits, helped to restore the viability of Bohr's model; b) Bohr-Sommerfeld's model went no further than the alkali metals, which led scientists to look for other models; c) This clearly shows that scientific models are tentative in nature; d) Textbook authors and chemistry teachers do not consider the tentative nature of scientific knowledge to be important; e) Inclusion of the Bohr-Sommerfeld model in textbooks can help our students to understand how science progresses.
Energy Technology Data Exchange (ETDEWEB)
Balleza D, E
2004-07-01
In the first chapter of this work we will show a detailed analysis of the one cooling Doppler phenomenon that appears when a laser induces a dipolar moment to the atoms in such a way that these may interact with him to transfer moment to the field with the subsequent decrease of kinetic energy that macroscopically it is translated in cooling of the atomic cloud. When the experiments of atomic cooling were carried out it was observed that the temperature was smaller to the one than it predicted the cooling Doppler, this originates the creation of a theory but it dies in which the over simplification is eliminated that the alone atom consists of two energy levels and levels are introduced of it structures fine that are able to explain the extra cooling. To this phenomenon it is called Sisifo effect and it is studied detailedly in the chapter two. The first two chapters talk each other about the atomic cooling, but it stops that the atomic cloud can be manipulated, before being confined, problem that we will expose in the chapter three with experimental solutions that at the moment they are implemented in the laboratories around the world. In particular we will concentrate on the traps FORT (Far Off Resonance Trap, trap very outside of resonance) that confine to the atoms in optic nets. The lasers gaussianos originate a potential sinusoidal along the propagation address and gaussiano in the perpendicular plane to this. In the I surrender four he/she intends a three-dimensional model that substitutes To the variation sinusoidal for a function crenel and he/she makes an approach To first order in the radial dependence to obtain an oscillator potential Harmonic instead of the gaussiano that you taenia. The pattern is solved in a similar way To the pattern unidimensional of bands: they are the functions of wave solution For every period and they are coupled among if so that they satisfy conditions of rhythm, When making this you arrives to a womb that couples the
Directory of Open Access Journals (Sweden)
Dolean Victorita
2014-07-01
Full Text Available Multiphase, compositional porous media flow models lead to the solution of highly heterogeneous systems of Partial Differential Equations (PDE. We focus on overlapping Schwarz type methods on parallel computers and on multiscale methods. We present a coarse space [Nataf F., Xiang H., Dolean V., Spillane N. (2011 SIAM J. Sci. Comput. 33, 4, 1623-1642] that is robust even when there are such heterogeneities. The two-level domain decomposition approach is compared to multiscale methods.
Combining Coarse-Grained Protein Models with Replica-Exchange All-Atom Molecular Dynamics
Wabik, Jacek; Gront, Dominik; Kouza, Maksim; Kolinski, Andrzej
2013-01-01
We describe a combination of all-atom simulations with CABS, a well-established coarse-grained protein modeling tool, into a single multiscale protocol. The simulation method has been tested on the C-terminal beta hairpin of protein G, a model system of protein folding. After reconstructing atomistic details, conformations derived from the CABS simulation were subjected to replica-exchange molecular dynamics simulations with OPLS-AA and AMBER99sb force fields in explicit solvent. Such a combination accelerates system convergence several times in comparison with all-atom simulations starting from the extended chain conformation, demonstrated by the analysis of melting curves, the number of native-like conformations as a function of time and secondary structure propagation. The results strongly suggest that the proposed multiscale method could be an efficient and accurate tool for high-resolution studies of protein folding dynamics in larger systems.
Lüdde, H. J.; Achenbach, A.; Kalkbrenner, T.; Jankowiak, H. C.; Kirchner, T.
2016-05-01
A recently introduced model to account for geometric screening corrections in an independent-atom-model description of ion-molecule collisions is applied to proton collisions from amino acids and DNA and RNA nucleobases. The correction coefficients are obtained from using a pixel counting method (PCM) for the exact calculation of the effective cross sectional area that emerges when the molecular cross section is pictured as a structure of (overlapping) atomic cross sections. This structure varies with the relative orientation of the molecule with respect to the projectile beam direction and, accordingly, orientation-independent total cross sections are obtained from averaging the pixel count over many orientations. We present net capture and net ionization cross sections over wide ranges of impact energy and analyze the strength of the screening effect by comparing the PCM results with Bragg additivity rule cross sections and with experimental data where available. Work supported by NSERC, Canada.
Combining Coarse-Grained Protein Models with Replica-Exchange All-Atom Molecular Dynamics
Directory of Open Access Journals (Sweden)
Andrzej Koliński
2013-05-01
Full Text Available We describe a combination of all-atom simulations with CABS, a well-established coarse-grained protein modeling tool, into a single multiscale protocol. The simulation method has been tested on the C-terminal beta hairpin of protein G, a model system of protein folding. After reconstructing atomistic details, conformations derived from the CABS simulation were subjected to replica-exchange molecular dynamics simulations with OPLS-AA and AMBER99sb force fields in explicit solvent. Such a combination accelerates system convergence several times in comparison with all-atom simulations starting from the extended chain conformation, demonstrated by the analysis of melting curves, the number of native-like conformations as a function of time and secondary structure propagation. The results strongly suggest that the proposed multiscale method could be an efficient and accurate tool for high-resolution studies of protein folding dynamics in larger systems.
Combining coarse-grained protein models with replica-exchange all-atom molecular dynamics.
Wabik, Jacek; Kmiecik, Sebastian; Gront, Dominik; Kouza, Maksim; Koliński, Andrzej
2013-05-10
We describe a combination of all-atom simulations with CABS, a well-established coarse-grained protein modeling tool, into a single multiscale protocol. The simulation method has been tested on the C-terminal beta hairpin of protein G, a model system of protein folding. After reconstructing atomistic details, conformations derived from the CABS simulation were subjected to replica-exchange molecular dynamics simulations with OPLS-AA and AMBER99sb force fields in explicit solvent. Such a combination accelerates system convergence several times in comparison with all-atom simulations starting from the extended chain conformation, demonstrated by the analysis of melting curves, the number of native-like conformations as a function of time and secondary structure propagation. The results strongly suggest that the proposed multiscale method could be an efficient and accurate tool for high-resolution studies of protein folding dynamics in larger systems.
Modeling of inelastic transport in one-dimensional metallic atomic wires
DEFF Research Database (Denmark)
Frederiksen, Thomas; Brandbyge, Mads; Lorente, N
2004-01-01
devices. A full description of the transport properties of atomic-size conductors therefore requires a quantum mechanical treatment of both the electronic and mechanical degrees of freedom. In this paper, we study a one-dimensional tight-binding model of the conducting electrons combined with a balls......Atomic-size conductors represent the ultimate limit of miniaturization, and understanding their properties is an important problem in the fields of nanoelectronics and molecular electronics. Quantum effects become important which leads to a physical behavior fundamentally different from macroscopic......-and-springs model for the mechanical motion of the nuclei comprising the wire. We determine the vibrational modes and frequencies for the wires. The electronic Hamiltonian is expanded to lowest order in these normal modes....
Institute of Scientific and Technical Information of China (English)
王金照; 陈民; 过增元
2002-01-01
Pair distribution functions and constant-volume heat capacities of liquid copper, silver and nickel have been calculated by molecular dynamics simulations with four different versions of the embedded-atom method (EAM) model, namely, the versions of Johnson, Mei, Cai and Pohlong. The simulated structural properties with the four potential models show reasonable agreement with experiments and have little difference with each other, while the calculated heat capacities with the different EAM versions show remarkable discrepancies. Detailed analyses of the energy of the liquid metallic system show that, to predict successfully the heat capacity, an EAM model should match the state equation first proposed by Rose.
Argon 4s and 4p Excited States Atomic Data Applied in ARC-JET Modeling
Directory of Open Access Journals (Sweden)
K. Katsonis
2011-01-01
Full Text Available Evaluated atomic data concerning the 4s and 4p configurations of Ar I are averaged in order to simplify their use in various cases of Ar plasma modeling and diagnostics. These data are used here to model a low-power arcjet, running with Argon at low pressure. In so doing, they are explicitly introduced in the chemical processes included in a fluid Navier-Stokes type code, allowing for evaluation of the spectroscopically measurable level populations and of the electronic temperatures. The characteristics of the model are described and the main processes are discussed in view of the results of the calculations.
Atom-field entanglement in the Jaynes Cummings model without rotating wave approximation
Institute of Scientific and Technical Information of China (English)
M. Mirzaee; M. Batavani
2015-01-01
In this paper, we present a structure for obtaining the exact eigenfunctions and eigenvalues of the Jaynes–Cummings model (JCM) without the rotating wave approximation (RWA). We study the evolution of the system in the strong coupling region using the time evolution operator without RWA. The entanglement of the system without RWA is investigated using the Von Neumann entropy as an entanglement measure. It is interesting that in the weak coupling regime, the population of the atomic levels and Von Neumann entropy without RWA model shows a good agreement with the RWA whereas in strong coupling domain, the results of these two models are quite different.
Directory of Open Access Journals (Sweden)
Tcheou Michel P
2007-01-01
Full Text Available The number of waveforms monitored in power systems is increasing rapidly. This creates a demand for computational tools that aid in the analysis of the phenomena and also that allow efficient transmission and storage of the information acquired. In this context, signal processing techniques play a fundamental role. This work is a tutorial reviewing the principles and applications of atomic signal modeling of electric disturbance signals. The disturbance signal is modeled using a linear combination of damped sinusoidal components which are closely related to the phenomena typically observed in power systems. The signal model obtained is then employed for disturbance signal denoising, filtering of "DC components," and compression.
On model materials designed by atomic layer deposition for catalysis purposes
Diskus, Madeleine
2011-01-01
The aim of this work was to investigate the potential of model materials designed by atomic layer deposition toward applications in catalysis research. Molybdenum based catalysts promoted with cobalt were selected as target materials, considering their important roles in various industrial processes. Particular attention was paid to understand the growth dynamics of the ALD processes involved and further to characterize the obtained materials carefully. It was of main concern to verify the fe...
DALGIÇ, Seyfettin; ÇOLAKOĞULLARI, Mutlu
2006-01-01
We present the dynamical properties of liquid Ag at different temperatures, using the Mishin and Doyoma-Kagure version of the Embedded Atom Model (EAM) potentials. They have been evaluated within the framework of the mode-coupling theory, using a self-consistent scheme that uses as input data only the static structure functions and the interatomic pair potentials of the liquid Ag. We have computed single-particle and collective time dependent properties of liquid Ag, and thereby calc...
Mechanics of the IL2RA Gene Activation Revealed by Modeling and Atomic Force Microscopy
Pascale Milani; Monique Marilley; Albert Sanchez-Sevilla; Jean Imbert; Cédric Vaillant; Françoise Argoul; Jean-Marc Egly; José Rocca-Serra; Alain Arneodo
2011-01-01
Transcription implies recruitment of RNA polymerase II and transcription factors (TFs) by DNA melting near transcription start site (TSS). Combining atomic force microscopy and computer modeling, we investigate the structural and dynamical properties of the IL2RA promoter and identify an intrinsically negative supercoil in the PRRII region (containing Elf-1 and HMGA1 binding sites), located upstream of a curved DNA region encompassing TSS. Conformational changes, evidenced by time-lapse studi...
Institute of Scientific and Technical Information of China (English)
HU ZHENG-FA; ZHOU SHI-KANG; GONG SHUN-SHENG; ZHAN MING-SHENG
2000-01-01
The potential model method for computation of Stark structure of Cs Rydberg states atoms and oscillator strength is described,for external electric fields varying from 0 to 600V/cm.Anticrossing,l-mixing and n-mixing phenomena are observed clearly from the map of Stark.Corresponding experiment is performed under the same condition,and the two results are in good agreement with each other within the experimental uncertainty.
Note: curve fit models for atomic force microscopy cantilever calibration in water.
Kennedy, Scott J; Cole, Daniel G; Clark, Robert L
2011-11-01
Atomic force microscopy stiffness calibrations performed on commercial instruments using the thermal noise method on the same cantilever in both air and water can vary by as much as 20% when a simple harmonic oscillator model and white noise are used in curve fitting. In this note, several fitting strategies are described that reduce this difference to about 11%. © 2011 American Institute of Physics
Error sources in atomic force microscopy for dimensional measurements: Taxonomy and modeling
DEFF Research Database (Denmark)
Marinello, F.; Voltan, A.; Savio, E.
2010-01-01
This paper aimed at identifying the error sources that occur in dimensional measurements performed using atomic force microscopy. In particular, a set of characterization techniques for errors quantification is presented. The discussion on error sources is organized in four main categories......: scanning system, tip-surface interaction, environment, and data processing. The discussed errors include scaling effects, squareness errors, hysteresis, creep, tip convolution, and thermal drift. A mathematical model of the measurement system is eventually described, as a reference basis for errors...
Classical and quantum dynamics of a model for atomic-molecular Bose--Einstein condensates
Santos Filho, Gilberto Nascimento; Tonel, Arlei Prestes; Foerster, Angela; Links, Jon(Centre for Mathematical Physics, School of Mathematics and Physics, The University of Queensland, 4072, Australia)
2005-01-01
We study a model for a two-mode atomic-molecular Bose--Einstein condensate. Starting with a classical analysis we determine the phase space fixed points of the system. It is found that bifurcations of the fixed points naturally separate the coupling parameter space into four regions. The different regions give rise to qualitatively different dynamics. We then show that this classification holds true for the quantum dynamics.
Teleportation of Atomic States for Atoms in a Lambda Configuration
Guerra, E S
2004-01-01
In this article we discuss a scheme of teleportation of atomic states making use of three-level lambda atoms. The experimental realization proposed makes use of cavity QED involving the interaction of Rydberg atoms with a micromaser cavity prepared in a coherent state. We start presenting a scheme to prepare atomic EPR states involving two-level atoms via the interaction of these atoms with a cavity. In our scheme the cavity and some atoms play the role of auxiliary systems used to achieve the teleportation.
Two-level correlation function of critical random-matrix ensembles
E. Cuevas
2004-01-01
The two-level correlation function $R_{d,\\beta}(s)$ of $d$-dimensional disordered models ($d=1$, 2, and 3) with long-range random-hopping amplitudes is investigated numerically at criticality. We focus on models with orthogonal ($\\beta=1$) or unitary ($\\beta=2$) symmetry in the strong ($b^d \\ll 1$) coupling regime, where the parameter $b^{-d}$ plays the role of the coupling constant of the model. It is found that $R_{d,\\beta}(s)$ is of the form $R_{d,\\beta}(s)=1+\\delta(s)-F_{\\beta}(s^{\\beta}/...
Model for Atomic Oxygen Visible Line Emissions in Comet C/1995 O1 Hale-Bopp
Raghuram, Susarla
2012-01-01
We have recently developed a coupled chemistry-emission model for the green and red-doublet emissions of atomic oxygen on comet Hyakutake. In the present work we applied our model to comet Hale-Bopp, which had an order of magnitude higher H2O production rate than comet Hyakutake, to evaluate the photochemistry associated with the production and loss of O(1S) and O(1D) atoms and emission processes of green and red-doublet lines. We present the wavelength-dependent photo-attenuation rates for different photodissociation processes forming O(1S) and O(1D). The calculated radiative efficiency profiles of O(1S) and O(1D) atoms show that in comet Hale-Bopp the green and red-doublet emissions are emitted mostly above radial distances of 10^3 and 10^4 km, respectively. The model calculated [OI] 6300 A emission surface brightness and average intensity over the Fabry-P{\\'e}rot spectrometer field of view are consistent with the observation of Morgenthaler et al. (2001), while the intensity ratio of green to red-doublet e...
The emission properties of an atom inside a cavity when manipulating the atoms outside the cavity
Institute of Scientific and Technical Information of China (English)
ZHANG Wen; YE Liu; XIONG Kuang-wei; ZHANG Jin
2003-01-01
Considering three two-level atoms initially in the GHZ state, then one atom of them is put into an initially empty cavity and made resonant interaction. It is shown that the emission properties of the atom inside the cavity can be affected only when both of the atoms outside the cavity have been manipulated. This conclusion can also be generalized to n two-level atoms.
Directory of Open Access Journals (Sweden)
Hyuntae Na
2015-10-01
Full Text Available Dynamics can provide deep insights into the functional mechanisms of proteins and protein complexes. For large protein complexes such as GroEL/GroES with more than 8,000 residues, obtaining a fine-grained all-atom description of its normal mode motions can be computationally prohibitive and is often unnecessary. For this reason, coarse-grained models have been used successfully. However, most existing coarse-grained models use extremely simple potentials to represent the interactions within the coarse-grained structures and as a result, the dynamics obtained for the coarse-grained structures may not always be fully realistic. There is a gap between the quality of the dynamics of the coarse-grained structures given by all-atom models and that by coarse-grained models. In this work, we resolve an important question in protein dynamics computations--how can we efficiently construct coarse-grained models whose description of the dynamics of the coarse-grained structures remains as accurate as that given by all-atom models? Our method takes advantage of the sparseness of the Hessian matrix and achieves a high efficiency with a novel iterative matrix projection approach. The result is highly significant since it can provide descriptions of normal mode motions at an all-atom level of accuracy even for the largest biomolecular complexes. The application of our method to GroEL/GroES offers new insights into the mechanism of this biologically important chaperonin, such as that the conformational transitions of this protein complex in its functional cycle are even more strongly connected to the first few lowest frequency modes than with other coarse-grained models.
Na, Hyuntae; Jernigan, Robert L; Song, Guang
2015-10-01
Dynamics can provide deep insights into the functional mechanisms of proteins and protein complexes. For large protein complexes such as GroEL/GroES with more than 8,000 residues, obtaining a fine-grained all-atom description of its normal mode motions can be computationally prohibitive and is often unnecessary. For this reason, coarse-grained models have been used successfully. However, most existing coarse-grained models use extremely simple potentials to represent the interactions within the coarse-grained structures and as a result, the dynamics obtained for the coarse-grained structures may not always be fully realistic. There is a gap between the quality of the dynamics of the coarse-grained structures given by all-atom models and that by coarse-grained models. In this work, we resolve an important question in protein dynamics computations--how can we efficiently construct coarse-grained models whose description of the dynamics of the coarse-grained structures remains as accurate as that given by all-atom models? Our method takes advantage of the sparseness of the Hessian matrix and achieves a high efficiency with a novel iterative matrix projection approach. The result is highly significant since it can provide descriptions of normal mode motions at an all-atom level of accuracy even for the largest biomolecular complexes. The application of our method to GroEL/GroES offers new insights into the mechanism of this biologically important chaperonin, such as that the conformational transitions of this protein complex in its functional cycle are even more strongly connected to the first few lowest frequency modes than with other coarse-grained models.
Coupling of conduction electrons to two-level systems formed by hydrogen: a scattering approach.
Nagy, I; Zawadowski, A
2009-04-29
An effective Hamiltonian for a two-level system (TLS) which could model the interaction between a tunneling proton and the conduction electrons of a metal is investigated in a comparative way. In the conventional first-order Born approximation with plane waves, and for small-distance displacement of the tunneling particle, a simple correlation between the atomic motion and angular momentum change of the scattering electron is deduced. For such a displacement, and within a distorted wave Born approximation for initial and final states, the change in the scattering amplitude is expressed via bounded trigonometric functions of the corresponding difference of scattering phase shifts. The numerical value of this amplitude change is analyzed in the framework of a self-consistent screening description for an impurity embedding in a paramagnetic electron gas. The coupling thus obtained of the tunneling proton to a homogeneous electron gas is too weak to be in the range required for realization of the two-channel Kondo effect.
Cognitive Aspects of Power in a Two-Level Game
Juvina, Ion; Lebiere, Christian; Martin, Jolie; Gonzalez, Cleotilde
The Intergroup Prisoner's Dilemma with Intragroup Power Dynamics (IPD^2) is a new game paradigm for studying human behavior in conflict situations. IPD^2 adds the concept of intragroup power to an intergroup version of the standard Iterated Prisoner's Dilemma game. We conducted an exploratory laboratory study in which individual human participants played the game against computer strategies of various complexities. We also developed a cognitive model of human decision making in this game. The model was run in place of the human participant under the same conditions as in the laboratory study. Results from the human study and the model simulations are presented and discussed, emphasizing the value of including intragroup power in game theoretic models of conflict.
Chirskaia, Natalia; Novikov, Lev; Voronina, Ekaterina
2016-07-01
Atomic oxygen (AO) of the upper atmosphere is one of the most important space factors that can cause degradation of spacecraft surface. In our previous mathematical model the Monte Carlo method and the "large particles" approximation were used for simulating processes of polymer etching under the influence of AO [1]. The interaction of enlarged AO particles with the polymer was described in terms of probabilities of reactions such as etching of polymer and specular and diffuse scattering of the AO particles on polymer. The effects of atomic oxygen on protected polymers and microfiller containing composites were simulated. The simulation results were in quite good agreement with the results of laboratory experiments on magnetoplasmadynamic accelerator of the oxygen plasma of SINP MSU [2]. In this paper we present a new model that describes the reactions of AO interactions with polymeric materials in more detail. Reactions of formation and further emission of chemical compounds such as CO, CO _{2}, H _{2}O, etc. cause the modification of the chemical composition of the polymer and change the probabilities of its consequent interaction with the AO. The simulation results are compared with the results of previous simulation and with the results of laboratory experiments. The reasons for the differences between the results of natural experiments on spacecraft, laboratory experiments and simulations are discussed. N. Chirskaya, M. Samokhina, Computer modeling of polymer structures degradation under the atomic oxygen exposure, WDS'12 Proceedings of Contributed Papers: Part III - Physics, Matfyzpress Prague, 2012, pp. 30-35. E. Voronina, L. Novikov, V. Chernik, N. Chirskaya, K. Vernigorov, G. Bondarenko, and A. Gaidar, Mathematical and experimental simulation of impact of atomic oxygen of the earth's upper atmosphere on nanostructures and polymer composites, Inorganic Materials: Applied Research, 2012, vol. 3, no. 2, pp. 95-101.
Directory of Open Access Journals (Sweden)
Vinícius Catão de Assis Souza
2006-03-01
Full Text Available Assuming (i the importance of using analogies in science teaching, (ii the learning difficulties related to the atomic models both discussed in the literature and observed in our previous research, and (iii the gap found in the literature concerning studies that probe how students really understand analogies presented to them in science teaching, we investigate, in this study, how students from the Medium Level understand the atomic models from analogies used to present and explain them. In order to limit the study, we chose only the atomic models proposed by J.J.Thomson and Niels Bohr. This was because the analogies of “the plum pudding” and “the solar system” are very often used in their teaching. This study aims at discussing the contributions and limitations of using such analogies in the teaching of the correspondent atomic models. Data were gathered from a written questionnaire answered by 99 1st year students (from one public and one private school. Data analysis made it evident that most students do not understand the analogies, as well as the atomic models to which they are associated. Moreover, there is no meaning for them in using two different analogies for the atom. From data analysis we discuss some teaching implications. We also propose new research questions that may contribute to foster the discussion and the improvement in the teaching of the atomic models.
Atomically thin spherical shell-shaped superscatterers based on a Bohr model.
Li, Rujiang; Lin, Xiao; Lin, Shisheng; Liu, Xu; Chen, Hongsheng
2015-12-18
Graphene monolayers can be used for atomically thin three-dimensional shell-shaped superscatterer designs. Due to the excitation of the first-order resonance of transverse magnetic (TM) graphene plasmons, the scattering cross section of the bare subwavelength dielectric particle is enhanced significantly by five orders of magnitude. The superscattering phenomenon can be intuitively understood and interpreted with a Bohr model. In addition, based on the analysis of the Bohr model, it is shown that contrary to the TM case, superscattering is hard to achieve by exciting the resonance of transverse electric (TE) graphene plasmons due to their poor field confinements.
A quasi-stationary numerical model of atomized metal droplets, II: Prediction and assessment
DEFF Research Database (Denmark)
Pryds, Nini H.; Hattel, Jesper Henri; Thorborg, Jesper
1999-01-01
by comparing experimental and calculated results for the powder particles of 12Cr-Mo-V steel. The study is also focusing on some aspects of the process which are not available experimentally, e.g. the effect of undercooling and gas/metal ratio on the solidification. The important effect of these parameters has......A new model which extends previous studies and includes the interaction between enveloping gas and an array of droplets has been developed and presented in a previous paper. The model incorporates the probability density function of atomized metallic droplets into the heat transfer equations...
Self-consistent tight-binding atomic-relaxation model of titanium dioxide
Energy Technology Data Exchange (ETDEWEB)
Schelling, P.K.; Yu, N.; Halley, J.W. [School of Physics and Astronomy, University of Minnesota, Minneapolis, Minnesota 55455 (United States)
1998-07-01
We report a self-consistent tight-binding atomic-relaxation model for titanium dioxide. We fit the parameters of the model to first-principles electronic structure calculations of the band structure and energy as a function of lattice parameters in bulk rutile. We report the method and results for the surface structures and energies of relaxed (110), (100), and (001) surfaces of rutile TiO{sub 2} as well as work functions for these surfaces. Good agreement with first-principles calculations and experiments, where available, is found for these surfaces. We find significant charge transfer (increased covalency) at the surfaces. {copyright} {ital 1998} {ital The American Physical Society}
Error analysis for momentum conservation in Atomic-Continuum Coupled Model
Yang, Yantao; Cui, Junzhi; Han, Tiansi
2016-08-01
Atomic-Continuum Coupled Model (ACCM) is a multiscale computation model proposed by Xiang et al. (in IOP conference series materials science and engineering, 2010), which is used to study and simulate dynamics and thermal-mechanical coupling behavior of crystal materials, especially metallic crystals. In this paper, we construct a set of interpolation basis functions for the common BCC and FCC lattices, respectively, implementing the computation of ACCM. Based on this interpolation approximation, we give a rigorous mathematical analysis of the error of momentum conservation equation introduced by ACCM, and derive a sequence of inequalities that bound the error. Numerical experiment is carried out to verify our result.
Stauffer, D; Dragneva, N; Floriano, W B; Mawhinney, R C; Fanchini, G; French, S; Rubel, O
2014-07-28
Graphene Oxide (GO) has been shown to exhibit properties that are useful in applications such as biomedical imaging, biological sensors, and drug delivery. The binding properties of biomolecules at the surface of GO can provide insight into the potential biocompatibility of GO. Here we assess the intrinsic affinity of amino acids to GO by simulating their adsorption onto a GO surface. The simulation is done using Amber03 force-field molecular dynamics in explicit water. The emphasis is placed on developing an atomic charge model for GO. The adsorption energies are computed using atomic charges obtained from an ab initio electrostatic potential based method. The charges reported here are suitable for simulating peptide adsorption to GO.
Atomic quantum simulation of a three-dimensional U(1) gauge-Higgs model
Kuno, Yoshihito; Sakane, Shinya; Kasamatsu, Kenichi; Ichinose, Ikuo; Matsui, Tetsuo
2016-12-01
In this paper, we study theoretically atomic quantum simulations of a U(1) gauge-Higgs model on a three-dimensional (3D) spatial lattice by using an extended Bose-Hubbard model with intersite repulsions on a 3D optical lattice. Here, the phase and density fluctuations of the boson variable on each site of the optical lattice describe the vector potential and the electric field on each link of the gauge-model lattice, respectively. The target gauge model is different from the standard Wilson-type U(1) gauge-Higgs model because it has plaquette and Higgs interactions with asymmetric couplings in the space-time directions. Nevertheless, the corresponding quantum simulation is still important as it provides us with a platform to study unexplored time-dependent phenomena characteristic of each phase in the general gauge-Higgs models. To determine the phase diagram of the gauge-Higgs model at zero temperature, we perform Monte Carlo simulations of the corresponding 3+1-dimensional U(1) gauge-Higgs model, and obtain the confinement and Higgs phases. To investigate the dynamical properties of the gauge-Higgs model, we apply the Gross-Pitaevskii equations to the extended Bose-Hubbard model. We simulate the time evolution of an electric flux that initially is put on a straight line connecting two external point charges. We also calculate the potential energy between this pair of charges and obtain the string tension in the confinement phase. Finally, we propose a feasible experimental setup for the atomic simulations of this quantum gauge-Higgs model on the 3D optical lattice. These results may serve as theoretical guides for future experiments.
Sound speed and oscillation frequencies for a solar model evolved with Los Alamos ATOMIC opacities
Guzik, Joyce Ann; Fontes, Christopher; Walczak, Przemyslaw; Wood, Suzannah R.; Mussack, Katie
2015-08-01
Los Alamos has calculated a new generation of radiative opacities for elements with atomic number Z=1-30 with improved physics input, updated atomic data, and finer temperature grid to replace the Los Alamos LEDCOP opacities released in the year 2000. We calculate the evolution of a standard solar model including these new opacities, and compare with a model evolved using the Lawrence Livermore National Laboratory OPAL opacities released about 1996. We use the solar abundance mixture of Asplund, Grevesse, Sauval, and Scott (2009), including 2015 updates. The Los Alamos ATOMIC opacities (Colgan et al. 2013a,b) are somewhat higher than those of OPAL for temperatures and densities near the base of the solar convection zone. We compare the calculated nonadiabatic solar oscillation frequencies and solar interior sound speed to observed frequencies and helioseismic inferences. We discuss the potential for increased opacities to partially mitigate the ‘solar abundance problem’.References:J. Colgan, D.P. Kilcrease, N.H. Magee, Jr., G.S.J. Armstrong, J. Abdallah, Jr., M.E. Sherrill, C.J. Fontes, H.L. Zhang and P. Hakel, Eighth International Conference on Atomic and Molecular Data and their Applications: ICAMDATA, Gaithersburg, MD 2012, AIP Conf. Proc. No. 1545, (AIP, New York, 2013a), pp. 17-26.J. Colgan, D.P. Kilcrease, N.H. Magee, Jr, G.S.J. Armstrong, J. Abdallah, Jr., M.E. Sherrill, C.J. Fontes, H.L. Zhang and P. Hakel, High Energy Density Physics 9, 369 (2013b).
DEFF Research Database (Denmark)
Valentin, Jan B.; Andreetta, Christian; Boomsma, Wouter
2014-01-01
We propose a method to formulate probabilistic models of protein structure in atomic detail, for a given amino acid sequence, based on Bayesian principles, while retaining a close link to physics. We start from two previously developed probabilistic models of protein structure on a local length...... scale, which concern the dihedral angles in main chain and side chains, respectively. Conceptually, this constitutes a probabilistic and continuous alternative to the use of discrete fragment and rotamer libraries. The local model is combined with a nonlocal model that involves a small number of energy...... terms according to a physical force field, and some information on the overall secondary structure content. In this initial study we focus on the formulation of the joint model and the evaluation of the use of an energy vector as a descriptor of a protein's nonlocal structure; hence, we derive...
Testing the validity of the International Atomic Energy Agency (IAEA) safety culture model.
López de Castro, Borja; Gracia, Francisco J; Peiró, José M; Pietrantoni, Luca; Hernández, Ana
2013-11-01
This paper takes the first steps to empirically validate the widely used model of safety culture of the International Atomic Energy Agency (IAEA), composed of five dimensions, further specified by 37 attributes. To do so, three independent and complementary studies are presented. First, 290 students serve to collect evidence about the face validity of the model. Second, 48 experts in organizational behavior judge its content validity. And third, 468 workers in a Spanish nuclear power plant help to reveal how closely the theoretical five-dimensional model can be replicated. Our findings suggest that several attributes of the model may not be related to their corresponding dimensions. According to our results, a one-dimensional structure fits the data better than the five dimensions proposed by the IAEA. Moreover, the IAEA model, as it stands, seems to have rather moderate content validity and low face validity. Practical implications for researchers and practitioners are included.
Quantum dynamics of a microwave driven superconducting phase qubit coupled to a two-level system
Sun, Guozhu; Wen, Xueda; Mao, Bo; Zhou, Zhongyuan; Yu, Yang; Wu, Peiheng; Han, Siyuan
2010-10-01
We present an analytical and comprehensive description of the quantum dynamics of a microwave resonantly driven superconducting phase qubit coupled to a microscopic two-level system (TLS), covering a wide range of the external microwave field strength. Our model predicts several interesting phenomena in such an ac driven four-level bipartite system including anomalous Rabi oscillations, high-contrast beatings of Rabi oscillations, and extraordinary two-photon transitions. Our experimental results in a coupled qubit-TLS system agree quantitatively very well with the predictions of the theoretical model.
Two-level fuzzy evaluation for classification of credits
Institute of Scientific and Technical Information of China (English)
王琼; 陈金贤
2002-01-01
In this paper, classification models are used as tools to make final decision. Fuzzy method provides the mathematical tools for quantitative analysis and dealing with ambiguous concepts. Analytic Hierarchy Process (AHP) is used to obtain the weight of each index and enables examiners to visualize the decision process and obtain more reasonable evaluation values to solve some problems. An example is given at the end of this paper.
Two-level fuzzy evaluation for classification of credits
Institute of Scientific and Technical Information of China (English)
王琼; 陈金贤
2002-01-01
In this paper, classification models are used as tools to make final decision. Furzy method provides the mathematical tools for quantitative analysis and dealing with arnbiguoua eoneepta. Analytic Hierarchy Process (AHP) is used to obtain the weight of each index and enables examinera to viaualize the decision process and obtain more reasonable evaluation values to solve some problems, An example is given at the end of this paper.
Energy Technology Data Exchange (ETDEWEB)
Andren, Hans-Olof
2003-07-25
Atom probe field ion microscopy (APFIM) gives accurate data on phase composition for all elements and has a good sensitivity and excellent spatial resolution. APFIM data have therefore been used as support for thermodynamic modelling of phase equilibria and phase transformations. This paper describes a number of cases where atom probe data from Chalmers University have been used to judge the accuracy of modelling: the solubility of W and C in Co, the equilibrium volume fraction of VN in a complex chromium steel, the content of B in M{sub 23}C{sub 6} precipitates, the growth of Laves phase during ageing of a chromium steel, and the growth of secondary NbC precipitates in a stabilised austenitic stainless steel. Atomistic modelling is now emerging as a tool for materials science, in particular for modelling of interfacial structure and energies. The status of the activities in this field at Chalmers University is described, and the role of APFIM in atomistic modelling is discussed.
What is the "best" atomic charge model to describe through-space charge-transfer excitations?
Jacquemin, Denis; Le Bahers, Tangui; Adamo, Carlo; Ciofini, Ilaria
2012-04-28
We investigate the efficiency of several partial atomic charge models (Mulliken, Hirshfeld, Bader, Natural, Merz-Kollman and ChelpG) for investigating the through-space charge-transfer in push-pull organic compounds with Time-Dependent Density Functional Theory approaches. The results of these models are compared to benchmark values obtained by determining the difference of total densities between the ground and excited states. Both model push-pull oligomers and two classes of "real-life" organic dyes (indoline and diketopyrrolopyrrole) used as sensitisers in solar cell applications have been considered. Though the difference of dipole moments between the ground and excited states is reproduced by most approaches, no atomic charge model is fully satisfactory for reproducing the distance and amount of charge transferred that are provided by the density picture. Overall, the partitioning schemes fitting the electrostatic potential (e.g. Merz-Kollman) stand as the most consistent compromises in the framework of simulating through-space charge-transfer, whereas the other models tend to yield qualitatively inconsistent values.
Institute of Scientific and Technical Information of China (English)
LI Shichun
2004-01-01
Based on the Thomas-Fermi-Dirac-Cheng model, atomic phase diagram or electron density versus atomic radius diagram describing the interaction properties of atoms of different kinds in equilibrium state is developed. Atomic phase diagram is established based on the two-atoms model. Besides atomic radius, electron density and continuity condition for electron density on interfaces between atoms, the lever law of atomic phase diagram involving other physical parameters is taken into account, such as the binding energy, for the sake of simplicity.
Dynamics of atom-field entanglement in a bimodal cavity
Deçordi, G L
2015-01-01
We investigate some aspects of the dynamics and entanglement of bipartite quantum system (atom-quantized field), coupled to a third ``external" subsystem (quantized field). We make use of the Raman coupled model; a three-level atom in a lambda configuration interacting with two modes of the quantized cavity field. We consider the far off resonance limit, which allows the derivation of an effective Hamiltonian of a two-level atom coupled to the fields. We also make a comparison with the situation in which one of the modes is treated classically rather than prepared in a quantum field (coherent state).
Reduced atomic pair-interaction design (RAPID) model for simulations of proteins.
Ni, Boris; Baumketner, Andrij
2013-02-14
Increasingly, theoretical studies of proteins focus on large systems. This trend demands the development of computational models that are fast, to overcome the growing complexity, and accurate, to capture the physically relevant features. To address this demand, we introduce a protein model that uses all-atom architecture to ensure the highest level of chemical detail while employing effective pair potentials to represent the effect of solvent to achieve the maximum speed. The effective potentials are derived for amino acid residues based on the condition that the solvent-free model matches the relevant pair-distribution functions observed in explicit solvent simulations. As a test, the model is applied to alanine polypeptides. For the chain with 10 amino acid residues, the model is found to reproduce properly the native state and its population. Small discrepancies are observed for other folding properties and can be attributed to the approximations inherent in the model. The transferability of the generated effective potentials is investigated in simulations of a longer peptide with 25 residues. A minimal set of potentials is identified that leads to qualitatively correct results in comparison with the explicit solvent simulations. Further tests, conducted for multiple peptide chains, show that the transferable model correctly reproduces the experimentally observed tendency of polyalanines to aggregate into β-sheets more strongly with the growing length of the peptide chain. Taken together, the reported results suggest that the proposed model could be used to succesfully simulate folding and aggregation of small peptides in atomic detail. Further tests are needed to assess the strengths and limitations of the model more thoroughly.
Coqblin-Schrieffer model for an ultracold gas of ytterbium atoms with metastable state
Kuzmenko, Igor; Kuzmenko, Tetyana; Avishai, Yshai; Jo, Gyu-Boong
2016-03-01
Motivated by the impressive recent advance in manipulating cold ytterbium atoms, we explore and substantiate the feasibility of realizing the Coqblin-Schrieffer model in a gas of cold fermionic 173Yb atoms. Making use of different AC polarizabillity of the electronic ground state (electronic configuration S10) and the long lived metastable state (electronic configuration P30), it is substantiated that the latter can be localized and serve as a magnetic impurity while the former remains itinerant. The exchange mechanism between the itinerant S10 and the localized P30 atoms is analyzed and shown to be antiferromagnetic. The ensuing SU(6) symmetric Coqblin-Schrieffer Hamiltonian is constructed, and, using the calculated exchange constant J , perturbative renormalization group (RG) analysis yields the Kondo temperature TK that is experimentally accessible. A number of thermodynamic measurable observables are calculated in the weak-coupling regime T >TK (using perturbative RG analysis) and in the strong-coupling regime T
Baldus, Sabrina; Schröder, Daniel; Bibinov, Nikita; Schulz-von der Gathen, Volker; Awakowicz, Peter
2015-06-01
Cold atmospheric pressure plasmas are a promising alternative therapy for treatment of chronic wounds, as they have already shown in clinical trials. In this study an air dielectric barrier discharge (DBD) developed for therapeutic use in dermatology is characterized with respect to the plasma produced reactive oxygen species, namely atomic oxygen and ozone, which are known to be of great importance to wound healing. To understand the plasma chemistry of the applied DBD, xenon-calibrated two-photon laser-induced fluorescence spectroscopy and optical absorption spectroscopy are applied. The measured spatial distributions are shown and compared to each other. A model of the afterglow chemistry based on optical emission spectroscopy is developed to cross-check the measurement results and obtain insight into the dynamics of the considered reactive oxygen species. The atomic oxygen density is found to be located mostly between the electrodes with a maximum density of {{n}\\text{O}}=6× {{10}16} cm-3 . Time resolved measurements reveal a constant atomic oxygen density between two high voltage pulses. The ozone is measured up to 3 mm outside the active plasma volume, reaching a maximum value of {{n}{{\\text{O}3}}}=3× {{10}16} cm-3 between the electrodes.
Quantum simulation of the Hubbard model with dopant atoms in silicon.
Salfi, J; Mol, J A; Rahman, R; Klimeck, G; Simmons, M Y; Hollenberg, L C L; Rogge, S
2016-04-20
In quantum simulation, many-body phenomena are probed in controllable quantum systems. Recently, simulation of Bose-Hubbard Hamiltonians using cold atoms revealed previously hidden local correlations. However, fermionic many-body Hubbard phenomena such as unconventional superconductivity and spin liquids are more difficult to simulate using cold atoms. To date the required single-site measurements and cooling remain problematic, while only ensemble measurements have been achieved. Here we simulate a two-site Hubbard Hamiltonian at low effective temperatures with single-site resolution using subsurface dopants in silicon. We measure quasi-particle tunnelling maps of spin-resolved states with atomic resolution, finding interference processes from which the entanglement entropy and Hubbard interactions are quantified. Entanglement, determined by spin and orbital degrees of freedom, increases with increasing valence bond length. We find separation-tunable Hubbard interaction strengths that are suitable for simulating strongly correlated phenomena in larger arrays of dopants, establishing dopants as a platform for quantum simulation of the Hubbard model.
Electron crystallography of ultrathin 3D protein crystals: atomic model with charges.
Yonekura, Koji; Kato, Kazuyuki; Ogasawara, Mitsuo; Tomita, Masahiro; Toyoshima, Chikashi
2015-03-17
Membrane proteins and macromolecular complexes often yield crystals too small or too thin for even the modern synchrotron X-ray beam. Electron crystallography could provide a powerful means for structure determination with such undersized crystals, as protein atoms diffract electrons four to five orders of magnitude more strongly than they do X-rays. Furthermore, as electron crystallography yields Coulomb potential maps rather than electron density maps, it could provide a unique method to visualize the charged states of amino acid residues and metals. Here we describe an attempt to develop a methodology for electron crystallography of ultrathin (only a few layers thick) 3D protein crystals and present the Coulomb potential maps at 3.4-Å and 3.2-Å resolution, respectively, obtained from Ca(2+)-ATPase and catalase crystals. These maps demonstrate that it is indeed possible to build atomic models from such crystals and even to determine the charged states of amino acid residues in the Ca(2+)-binding sites of Ca(2+)-ATPase and that of the iron atom in the heme in catalase.
Atomic spin-chain realization of a model for quantum criticality
Toskovic, R.; van den Berg, R.; Spinelli, A.; Eliens, I. S.; van den Toorn, B.; Bryant, B.; Caux, J.-S.; Otte, A. F.
2016-07-01
The ability to manipulate single atoms has opened up the door to constructing interesting and useful quantum structures from the ground up. On the one hand, nanoscale arrangements of magnetic atoms are at the heart of future quantum computing and spintronic devices; on the other hand, they can be used as fundamental building blocks for the realization of textbook many-body quantum models, illustrating key concepts such as quantum phase transitions, topological order or frustration as a function of system size. Here, we use low-temperature scanning tunnelling microscopy to construct arrays of magnetic atoms on a surface, designed to behave like spin-1/2 XXZ Heisenberg chains in a transverse field, for which a quantum phase transition from an antiferromagnetic to a paramagnetic phase is predicted in the thermodynamic limit. Site-resolved measurements on these finite-size realizations reveal a number of sudden ground state changes when the field approaches the critical value, each corresponding to a new domain wall entering the chains. We observe that these state crossings become closer for longer chains, suggesting the onset of critical behaviour. Our results present opportunities for further studies on quantum behaviour of many-body systems, as a function of their size and structural complexity.
From deep TLS validation to ensembles of atomic models built from elemental motions
Energy Technology Data Exchange (ETDEWEB)
Urzhumtsev, Alexandre, E-mail: sacha@igbmc.fr [Centre for Integrative Biology, Institut de Génétique et de Biologie Moléculaire et Cellulaire, CNRS–INSERM–UdS, 1 Rue Laurent Fries, BP 10142, 67404 Illkirch (France); Université de Lorraine, BP 239, 54506 Vandoeuvre-les-Nancy (France); Afonine, Pavel V. [Lawrence Berkeley National Laboratory, Berkeley, California (United States); Van Benschoten, Andrew H.; Fraser, James S. [University of California, San Francisco, San Francisco, CA 94158 (United States); Adams, Paul D. [Lawrence Berkeley National Laboratory, Berkeley, California (United States); University of California Berkeley, Berkeley, CA 94720 (United States); Centre for Integrative Biology, Institut de Génétique et de Biologie Moléculaire et Cellulaire, CNRS–INSERM–UdS, 1 Rue Laurent Fries, BP 10142, 67404 Illkirch (France)
2015-07-28
Procedures are described for extracting the vibration and libration parameters corresponding to a given set of TLS matrices and their simultaneous validation. Knowledge of these parameters allows the generation of structural ensembles corresponding to these matrices. The translation–libration–screw model first introduced by Cruickshank, Schomaker and Trueblood describes the concerted motions of atomic groups. Using TLS models can improve the agreement between calculated and experimental diffraction data. Because the T, L and S matrices describe a combination of atomic vibrations and librations, TLS models can also potentially shed light on molecular mechanisms involving correlated motions. However, this use of TLS models in mechanistic studies is hampered by the difficulties in translating the results of refinement into molecular movement or a structural ensemble. To convert the matrices into a constituent molecular movement, the matrix elements must satisfy several conditions. Refining the T, L and S matrix elements as independent parameters without taking these conditions into account may result in matrices that do not represent concerted molecular movements. Here, a mathematical framework and the computational tools to analyze TLS matrices, resulting in either explicit decomposition into descriptions of the underlying motions or a report of broken conditions, are described. The description of valid underlying motions can then be output as a structural ensemble. All methods are implemented as part of the PHENIX project.
Pairwise energies for polypeptide coarse-grained models derived from atomic force fields
Betancourt, Marcos R.; Omovie, Sheyore J.
2009-05-01
The energy parametrization of geometrically simplified versions of polypeptides, better known as polypeptide or protein coarse-grained models, is obtained from molecular dynamics and statistical methods. Residue pairwise interactions are derived by performing atomic-level simulations in explicit water for all 210 pairs of amino acids, where the amino acids are modified to closer match their structure and charges in polypeptides. Radial density functions are computed from equilibrium simulations for each pair of residues, from which statistical energies are extracted using the Boltzmann inversion method. The resulting models are compared to similar potentials obtained by knowledge based methods and to hydrophobic scales, resulting in significant similarities in spite of the model simplicity. However, it was found that glutamine, asparagine, lysine, and arginine are more attractive to other residues than anticipated, in part, due to their amphiphilic nature. In addition, equally charged residues appear more repulsive than expected. Difficulties in the calculation of knowledge based potentials and hydrophobicity scale for these cases, as well as sensitivity of the force field to polarization effects are suspected to cause this discrepancy. It is also shown that the coarse-grained model can identify native structures in decoy databases nearly as well as more elaborate knowledge based methods, in spite of its resolution limitations. In a test conducted with several proteins and corresponding decoys, the coarse-grained potential was able to identify the native state structure but not the original atomic force field.
Partial ionization in dense plasmas: Comparisons among average-atom density functional models
Murillo, Michael S.; Weisheit, Jon; Hansen, Stephanie B.; Dharma-wardana, M. W. C.
2013-06-01
Nuclei interacting with electrons in dense plasmas acquire electronic bound states, modify continuum states, generate resonances and hopping electron states, and generate short-range ionic order. The mean ionization state (MIS), i.e, the mean charge Z of an average ion in such plasmas, is a valuable concept: Pseudopotentials, pair-distribution functions, equations of state, transport properties, energy-relaxation rates, opacity, radiative processes, etc., can all be formulated using the MIS of the plasma more concisely than with an all-electron description. However, the MIS does not have a unique definition and is used and defined differently in different statistical models of plasmas. Here, using the MIS formulations of several average-atom models based on density functional theory, we compare numerical results for Be, Al, and Cu plasmas for conditions inclusive of incomplete atomic ionization and partial electron degeneracy. By contrasting modern orbital-based models with orbital-free Thomas-Fermi models, we quantify the effects of shell structure, continuum resonances, the role of exchange and correlation, and the effects of different choices of the fundamental cell and boundary conditions. Finally, the role of the MIS in plasma applications is illustrated in the context of x-ray Thomson scattering in warm dense matter.
Partial ionization in dense plasmas: comparisons among average-atom density functional models.
Murillo, Michael S; Weisheit, Jon; Hansen, Stephanie B; Dharma-wardana, M W C
2013-06-01
Nuclei interacting with electrons in dense plasmas acquire electronic bound states, modify continuum states, generate resonances and hopping electron states, and generate short-range ionic order. The mean ionization state (MIS), i.e, the mean charge Z of an average ion in such plasmas, is a valuable concept: Pseudopotentials, pair-distribution functions, equations of state, transport properties, energy-relaxation rates, opacity, radiative processes, etc., can all be formulated using the MIS of the plasma more concisely than with an all-electron description. However, the MIS does not have a unique definition and is used and defined differently in different statistical models of plasmas. Here, using the MIS formulations of several average-atom models based on density functional theory, we compare numerical results for Be, Al, and Cu plasmas for conditions inclusive of incomplete atomic ionization and partial electron degeneracy. By contrasting modern orbital-based models with orbital-free Thomas-Fermi models, we quantify the effects of shell structure, continuum resonances, the role of exchange and correlation, and the effects of different choices of the fundamental cell and boundary conditions. Finally, the role of the MIS in plasma applications is illustrated in the context of x-ray Thomson scattering in warm dense matter.
Energy Technology Data Exchange (ETDEWEB)
Deng, Zhang; He, Wenjie; Duan, Chenlong [State Key Laboratory of Digital Manufacturing Equipment and Technology, School of Mechanical Science and Engineering, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Chen, Rong, E-mail: rongchen@mail.hust.edu.cn [State Key Laboratory of Digital Manufacturing Equipment and Technology, School of Mechanical Science and Engineering, School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Shan, Bin [State Key Laboratory of Material Processing and Die & Mould Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China)
2016-01-15
Spatial atomic layer deposition (SALD) is a promising technology with the aim of combining the advantages of excellent uniformity and conformity of temporal atomic layer deposition (ALD), and an industrial scalable and continuous process. In this manuscript, an experimental and numerical combined model of atmospheric SALD system is presented. To establish the connection between the process parameters and the growth efficiency, a quantitative model on reactant isolation, throughput, and precursor utilization is performed based on the separation gas flow rate, carrier gas flow rate, and precursor mass fraction. The simulation results based on this model show an inverse relation between the precursor usage and the carrier gas flow rate. With the constant carrier gas flow, the relationship of precursor usage and precursor mass fraction follows monotonic function. The precursor concentration, regardless of gas velocity, is the determinant factor of the minimal residual time. The narrow gap between precursor injecting heads and the substrate surface in general SALD system leads to a low Péclet number. In this situation, the gas diffusion act as a leading role in the precursor transport in the small gap rather than the convection. Fluid kinetics from the numerical model is independent of the specific structure, which is instructive for the SALD geometry design as well as its process optimization.
Mg line formation in late-type stellar atmospheres: I. The model atom
Osorio, Y; Lind, K; Belyaev, A K; Spielfiedel, A; Guitou, M; Feautrier, N
2015-01-01
Mg is often traced in late-type stars using lines of neutral magnesium, which is expected to be subject to departures from LTE. The astrophysical importance of Mg as well as its relative simplicity from an atomic physics point of view, makes it a prime target and test bed for detailed ab initio non-LTE modelling in stellar atmospheres. For the low-lying states of Mg i, electron collision data were calculated using the R-matrix method. Calculations for collisional broadening by neutral hydrogen were also performed where data were missing. These calculations, together with data from the literature, were used to build a model atom. First, the modelling was tested by comparisons with observed spectra of benchmark stars with well-known parameters. Second, the spectral line behaviour and uncertainties were explored by extensive experiments in which sets of collisional data were changed or removed. The modelled spectra agree well with observed spectra. The line-to-line scatter in the derived abundances shows improve...
A computer code for calculations in the algebraic collective model of the atomic nucleus
Welsh, T A
2016-01-01
A Maple code is presented for algebraic collective model (ACM) calculations. The ACM is an algebraic version of the Bohr model of the atomic nucleus, in which all required matrix elements are derived by exploiting the model's SU(1,1) x SO(5) dynamical group. This, in particular, obviates the use of coefficients of fractional parentage. This paper reviews the mathematical formulation of the ACM, and serves as a manual for the code. The code makes use of expressions for matrix elements derived elsewhere and newly derived matrix elements of the operators [pi x q x pi]_0 and [pi x pi]_{LM}, where q_M are the model's quadrupole moments, and pi_N are corresponding conjugate momenta (-2>=M,N<=2). The code also provides ready access to SO(3)-reduced SO(5) Clebsch-Gordan coefficients through data files provided with the code.
Charge-state-dependent energy loss of slow ions. II. Statistical atom model
Wilhelm, Richard A.; Möller, Wolfhard
2016-05-01
A model for charge-dependent energy loss of slow ions is developed based on the Thomas-Fermi statistical model of atoms. Using a modified electrostatic potential which takes the ionic charge into account, nuclear and electronic energy transfers are calculated, the latter by an extension of the Firsov model. To evaluate the importance of multiple collisions even in nanometer-thick target materials we use the charge-state-dependent potentials in a Monte Carlo simulation in the binary collision approximation and compare the results to experiment. The Monte Carlo results reproduce the incident charge-state dependence of measured data well [see R. A. Wilhelm et al., Phys. Rev. A 93, 052708 (2016), 10.1103/PhysRevA.93.052708], even though the experimentally observed charge exchange dependence is not included in the model.
Why Do We Believe that an Atom Is Colourless? Reflections about the Teaching of the Particle Model.
Albanese, Alessandro; Vicentini, Matilde
1997-01-01
Highlights students' ideas about the particle model of matter and its use. Discusses the atomic model in teaching and the rules of the particle modeling game. Demonstrates how a complete understanding of the rules of the model construction yields guidelines for didactic practice. Focuses on problems connected with visual communication through…
Misquitta, Alston J; Stone, Anthony J
2016-09-13
Creating accurate, analytic atom-atom potentials for small organic molecules from first principles can be a time-consuming and computationally intensive task, particularly if we also require them to include explicit polarization terms, which are essential in many systems. We describe how the CamCASP suite of programs can be used to generate such potentials using some of the most accurate electronic structure methods currently applicable. We derive the long-range terms from monomer properties and determine the short-range anisotropy parameters by a novel and robust method based on the iterated stockholder atom approach. Using these techniques, we develop distributed multipole models for the electrostatic, polarization, and dispersion interactions in the pyridine dimer and develop a series of many-body potentials for the pyridine system. Even the simplest of these potentials exhibits root mean square errors of only about 0.6 kJ mol(-1) for the low-energy pyridine dimers, significantly surpassing the best empirical potentials. Our best model is shown to support eight stable minima, four of which have not been reported before in the literature. Further, the functional form can be made systematically more elaborate so as to improve the accuracy without a significant increase in the human-time spent in their generation. We investigate the effects of anisotropy, rank of multipoles, and choice of polarizability and dispersion models.
Euston, Stephen R
2010-10-11
The adsorption of LTP at the decane-water interface was modeled using all-atom and coarse-grained (CG) molecular dynamics simulations. The CG model (300 ns simulation, 1200 ns scaled time) generates equilibrium adsorbed conformations in about 12 h, whereas the equivalent 1200 ns simulation would take about 300 days for the all-atom model. In both models the LTP molecule adsorbs with α-helical regions parallel to the interface with an average tilt angle normal to the interface of 73° for the all-atom model and 62° for the CG model. In the all-atom model, the secondary structure of the LTP is conserved upon adsorption. A considerable proportion of the N-terminal loop of LTP can be found in the decane phase for the all-atom model, whereas in the CG model the protein only penetrates as far as the mixed water-decane interfacial region. This difference may arise due to the different schemes used to parametrize force field parameters in the two models.
Atoms in the counter-propagating frequency-modulated waves: splitting, cooling, confinement
Romanenko, Victor I.; Kornilovska, Nataliya V.
2017-09-01
We show that the counter-propagating frequency-modulated (FM) waves of the same intensity can split an orthogonal atomic beam into two beams. We calculate the temperature of the atomic ensemble for the case when the atoms are grouped around zero velocity in the direction of the waves propagation. The high-intensity laser radiation with a properly chosen carrier frequency can form a one-dimensional trap for atoms. We carry out the numerical simulation of the atomic motion (two-level model of the atom-field interaction) using parameters appropriate for sodium atoms and show that sub-Doppler cooling can be reached. We suppose that such a cooling is partly based on the cooling without spontaneous emission in polychromatic waves [H. Metcalf, Phys. Rev. A 77, 061401 (2008)]. We calculate the state of the atom in the field by the Monte Carlo wave-function method and describe its mechanical motion by the classical mechanics.
Mapping the Two-Component Atomic Fermi Gas to the Nuclear Shell-Model
DEFF Research Database (Denmark)
Özen, C.; Zinner, Nikolaj Thomas
2014-01-01
The physics of a two-component cold fermi gas is now frequently addressed in laboratories. Usually this is done for large samples of tens to hundreds of thousands of particles. However, it is now possible to produce few-body systems (1-100 particles) in very tight traps where the shell structure...... of the external potential becomes important. A system of two-species fermionic cold atoms with an attractive zero-range interaction is analogous to a simple model of nucleus in which neutrons and protons interact only through a residual pairing interaction. In this article, we discuss how the problem of a two...
Chemical Potential of Benzene Fluid from Monte Carlo Simulation with Anisotropic United Atom Model
Directory of Open Access Journals (Sweden)
Mahfuzh Huda
2013-07-01
Full Text Available The profile of chemical potential of benzene fluid has been investigated using Anisotropic United Atom (AUA model. A Monte Carlo simulation in canonical ensemble was done to obtain the isotherm of benzene fluid, from which the excess part of chemical potential was calculated. A surge of potential energy is observed during the simulation at high temperature which is related to the gas-liquid phase transition. The isotherm profile indicates the tendency of benzene to condensate due to the strong attractive interaction. The results show that the chemical potential of benzene rapidly deviates from its ideal gas counterpart even at low density.
Excited Electronic States of Atoms described by the Model of Oscillations in a Chain System
Directory of Open Access Journals (Sweden)
Ries A.
2011-10-01
Full Text Available We analyzed the numerical values of half-lifes of excited electronic states of the H, He and Li atom, as well as the Li + ion. By means of a fractal scaling model originally published by Müller in this journal, we interprete these half-lifes as proton resonance periods. On the logarithmic scale, the half-lifes were expressed by short continued fractions, where all numerators are Euler’s number. From this representation it was concluded that the half-lifes are heavily located in nodes or sub-nodes of the spectrum of proton resonance periods.
Chen, Jianhan
2010-09-14
The generalized Born (GB) theory is a prime choice for implicit treatment of solvent that provides a favorable balance between efficiency and accuracy for reliable simulation of protein conformational equilibria. In GB, the dielectric boundary is a key physical property that needs to be properly described. While it is widely accepted that the molecular surface (MS) should provide the most physical description, most existing GB models are based on van der Waals (vdW)-like surfaces for computational simplicity and efficiency. A simple and effective approximation to molecular volume is explored here using atom-centered dielectric functions within the context of a generalized Born model with simple switching (GBSW). The new model, termed GBSW/MS2, is as efficient as the original vdW-like-surface-based GBSW model, but is able to reproduce the Born radii calculated from the "exact" Poisson-Boltzmann theory with a correlation of 0.95. More importantly, examination of the potentials of mean force of hydrogen-bonding and charge-charge interactions demonstrates that GBSW/MS2 correctly captures the first desolvation peaks, a key signature of true MS. Physical parameters including atomic input radii and peptide backbone torsion were subsequently optimized on the basis of solvation free energies of model compounds, potentials of mean force of their interactions, and conformational equilibria of a set of helical and β-hairpin model peptides. The resulting GBSW/MS2 protein force field reasonably recapitulates the structures and stabilities of these model peptides. Several remaining limitations and possible future developments are also discussed.
Silva, Arnaldo F; Richter, Wagner E; Meneses, Helen G C; Bruns, Roy E
2014-11-14
Atomic charge transfer-counter polarization effects determine most of the infrared fundamental CH intensities of simple hydrocarbons, methane, ethylene, ethane, propyne, cyclopropane and allene. The quantum theory of atoms in molecules/charge-charge flux-dipole flux model predicted the values of 30 CH intensities ranging from 0 to 123 km mol(-1) with a root mean square (rms) error of only 4.2 km mol(-1) without including a specific equilibrium atomic charge term. Sums of the contributions from terms involving charge flux and/or dipole flux averaged 20.3 km mol(-1), about ten times larger than the average charge contribution of 2.0 km mol(-1). The only notable exceptions are the CH stretching and bending intensities of acetylene and two of the propyne vibrations for hydrogens bound to sp hybridized carbon atoms. Calculations were carried out at four quantum levels, MP2/6-311++G(3d,3p), MP2/cc-pVTZ, QCISD/6-311++G(3d,3p) and QCISD/cc-pVTZ. The results calculated at the QCISD level are the most accurate among the four with root mean square errors of 4.7 and 5.0 km mol(-1) for the 6-311++G(3d,3p) and cc-pVTZ basis sets. These values are close to the estimated aggregate experimental error of the hydrocarbon intensities, 4.0 km mol(-1). The atomic charge transfer-counter polarization effect is much larger than the charge effect for the results of all four quantum levels. Charge transfer-counter polarization effects are expected to also be important in vibrations of more polar molecules for which equilibrium charge contributions can be large.
Predicting hydrophobic solvation by molecular simulation: 1. Testing united-atom alkane models.
Jorge, Miguel; Garrido, Nuno M; Simões, Carlos J V; Silva, Cândida G; Brito, Rui M M
2017-03-05
We present a systematic test of the performance of three popular united-atom force fields-OPLS-UA, GROMOS and TraPPE-at predicting hydrophobic solvation, more precisely at describing the solvation of alkanes in alkanes. Gibbs free energies of solvation were calculated for 52 solute/solvent pairs from Molecular Dynamics simulations and thermodynamic integration making use of the IBERCIVIS volunteer computing platform. Our results show that all force fields yield good predictions when both solute and solvent are small linear or branched alkanes (up to pentane). However, as the size of the alkanes increases, all models tend to increasingly deviate from experimental data in a systematic fashion. Furthermore, our results confirm that specific interaction parameters for cyclic alkanes in the united-atom representation are required to account for the additional excluded volume within the ring. Overall, the TraPPE model performs best for all alkanes, but systematically underpredicts the magnitude of solvation free energies by about 6% (RMSD of 1.2 kJ/mol). Conversely, both GROMOS and OPLS-UA systematically overpredict solvation free energies (by ∼13% and 15%, respectively). The systematic trends suggest that all models can be improved by a slight adjustment of their Lennard-Jones parameters. © 2016 Wiley Periodicals, Inc.
State-to-state modeling of non equilibrium low-temperature atomic plasmas
Bultel, Arnaud; Morel, Vincent; Annaloro, Julien; Druguet, Marie-Claude
2017-03-01
The most relevant approach leading to a thorough understanding of the behavior of non equilibrium atomic plasmas is to elaborate state-to-state models in which the mass conservation equation is applied directly to atoms or ions on their excited states. The present communication reports the elaboration of such models and the results obtained. Two situations close to each other are considered. First, the plasmas produced behind shock fronts obtained in ground test facilities (shock tubes) or during planetary atmospheric entries of spacecrafts are discussed. We focused our attention on the nitrogen case for which a complete implementation of the CoRaM-N2 collisional-radiative model has been performed in a steady one-dimensional computation code based on the Rankine-Hugoniot assumptions. Second, the plasmas produced by the interaction between an ultra short laser pulse and a tungsten sample are discussed in the framework of the elaboration of the Laser-Induced Breakdown Spectroscopy (LIBS) technique. In the present case, tungsten has been chosen in the purpose of validating an in situ experimental method able to provide the elemental composition of the divertor wall of a tokamak like WEST or ITER undergoing high energetic deuterium and tritium nuclei fluxes.
Torrens, Francisco
2003-08-01
The interacting induced dipole polarization model implemented in our program POLAR is used for the calculation of the dipole-dipole polarizability alpha. The method is tested with single-wall carbon nanotube models as a function of nanotube radius and elliptical deformation. The results for polarizability follow the same trend as reference calculations performed with our version of the program PAPID. For the zigzag tubes, the polarizability is found to follow a remarkably simple law, that is, it varies as the inverse of the radius. A dramatic effect is also found with elliptical deformation. It is found that the polarizability and related properties can be modified continuously and reversibly by the external radial deformation. These results suggest an interesting technology in which mechanical deformation can control chemical properties of the carbon nanotubes. POLAR calculations differentiate more effectively than PAPID computations among single-wall nanotube models with increasing radial deformation. Different effective polarizabilities are calculated for the atoms at the highest and lowest curvature sites. POLAR calculations discriminate more efficiently than PAPID computations between the effective polarizabilities of the highest and lowest curvature sites. This remarkable and significant tunable polarizability can have important implications for metal coverage of metals on nanotubes and selective adsorption and desorption of foreign atoms and molecules on nanotubes and can lead to a wide variety of technological applications, such as catalysts, hydrogen storage, magnetic tubes, etc.
Valentin, Jan B; Andreetta, Christian; Boomsma, Wouter; Bottaro, Sandro; Ferkinghoff-Borg, Jesper; Frellsen, Jes; Mardia, Kanti V; Tian, Pengfei; Hamelryck, Thomas
2014-02-01
We propose a method to formulate probabilistic models of protein structure in atomic detail, for a given amino acid sequence, based on Bayesian principles, while retaining a close link to physics. We start from two previously developed probabilistic models of protein structure on a local length scale, which concern the dihedral angles in main chain and side chains, respectively. Conceptually, this constitutes a probabilistic and continuous alternative to the use of discrete fragment and rotamer libraries. The local model is combined with a nonlocal model that involves a small number of energy terms according to a physical force field, and some information on the overall secondary structure content. In this initial study we focus on the formulation of the joint model and the evaluation of the use of an energy vector as a descriptor of a protein's nonlocal structure; hence, we derive the parameters of the nonlocal model from the native structure without loss of generality. The local and nonlocal models are combined using the reference ratio method, which is a well-justified probabilistic construction. For evaluation, we use the resulting joint models to predict the structure of four proteins. The results indicate that the proposed method and the probabilistic models show considerable promise for probabilistic protein structure prediction and related applications.
Kasamatsu, Kenichi; Ichinose, Ikuo; Matsui, Tetsuo
2013-09-13
Recently, the possibility of quantum simulation of dynamical gauge fields was pointed out by using a system of cold atoms trapped on each link in an optical lattice. However, to implement exact local gauge invariance, fine-tuning the interaction parameters among atoms is necessary. In the present Letter, we study the effect of violation of the U(1) local gauge invariance by relaxing the fine-tuning of the parameters and showing that a wide variety of cold atoms is still a faithful quantum simulator for a U(1) gauge-Higgs model containing a Higgs field sitting on sites. The clarification of the dynamics of this gauge-Higgs model sheds some light upon various unsolved problems, including the inflation process of the early Universe. We study the phase structure of this model by Monte Carlo simulation and also discuss the atomic characteristics of the Higgs phase in each simulator.
Ultra-short, off-resonant, strong excitation of two-level systems
Jha, Pankaj K; Grazioso, Fabio
2013-01-01
We present a model describing the use of ultra-short strong pulses to populate the excited level of a two-level quantum system. In particular, we study an off-resonance excitation with a few cycles pulse which presents a smooth phase jump i.e. a change of the pulse's phase which is not step-like, but happens over a finite time interval. A numerical solution is given for the time-dependent probability amplitude of the excited level. The enhancement of the excited level's population is optimized with respect to the shape of the phase transient, and to other parameters of the excitation pulse.
Interaction of Lamb modes with two-level systems in amorphous nanoscopic membranes.
Energy Technology Data Exchange (ETDEWEB)
Kuhn, T.; Anghel, D. V.; Galperin, Y. M.; Manninen, M.; Materials Science Division; Univ. Jyvaskyla; National Inst. for Physics and Nuclear Engineering; Bogolivbov Lab. Theoretical Physics; Univ. Oslo; Russian Academy of Sciences
2007-01-01
Using a generalized model of interaction between a two-level system (TLS) and an arbitrary deformation of the material, we calculate the interaction of Lamb modes with TLSs in amorphous nanoscopic membranes. We compare the mean free paths of the Lamb modes of different symmetries and calculate the heat conductivity {kappa}. In the limit of an infinitely wide membrane, the heat conductivity is divergent. Nevertheless, the finite size of the membrane imposes a lower cutoff for the phonon frequencies, which leads to the temperature dependence {kappa}{alpha}T(a+b ln T). This temperature dependence is a hallmark of the TLS-limited heat conductance at low temperature.
Reactive Power Impact on Lifetime Prediction of Two-level Wind Power Converter
DEFF Research Database (Denmark)
Zhou, Dao; Blaabjerg, Frede; Lau, M.;
2013-01-01
The influence of reactive power injection on the dominating two-level wind power converter is investigated and compared in terms of power loss and thermal behavior. Then the lifetime of both the partial-scale and full-scale power converter is estimated based on the widely used Coffin-Manson model....... It is concluded that the injection of the reactive power could have serious impact on the power loss and thermal profile, especially at lower wind speed. Furthermore, the introduction of the reactive power could also shorten the lifetime of the wind power converter significantly....
Fractal Two-Level Finite Element Method For Free Vibration of Cracked Beams
Directory of Open Access Journals (Sweden)
A.Y.T. Leung
1998-01-01
Full Text Available The fractal two-level finite element method is extended to the free vibration behavior of cracked beams for various end boundary conditions. A cracked beam is separated into its singular and regular regions. Within the singular region, infinite number of finite elements are virturally generated by fractal geometry to model the singular behavior of the crack tip. The corresponding numerous degrees of freedom are reduced to a small set of generalized displacements by fractal transformation technique. The solution time and computer storage can be remarkably reduced without sacrifying accuracy. The resonant frequencies and mode shapes computed compared well with the results from a commercial program.
Spectral density of Cooper pairs in two level quantum dot-superconductors Josephson junction
Dhyani, A.; Rawat, P. S.; Tewari, B. S.
2016-09-01
In the present paper, we report the role of quantum dot energy levels on the electronic spectral density for a two level quantum dot coupled to s-wave superconducting leads. The theoretical arguments in this work are based on the Anderson model so that it necessarily includes dot energies, single particle tunneling and superconducting order parameter for BCS superconductors. The expression for single particle spectral function is obtained by using the Green's function equation of motion technique. On the basis of numerical computation of spectral function of superconducting leads, it has been found that the charge transfer across such junctions can be controlled by the positions and availability of the dot levels.
Multiscale Modeling of Damage Processes in fcc Aluminum: From Atoms to Grains
Glaessgen, E. H.; Saether, E.; Yamakov, V.
2008-01-01
Molecular dynamics (MD) methods are opening new opportunities for simulating the fundamental processes of material behavior at the atomistic level. However, current analysis is limited to small domains and increasing the size of the MD domain quickly presents intractable computational demands. A preferred approach to surmount this computational limitation has been to combine continuum mechanics-based modeling procedures, such as the finite element method (FEM), with MD analyses thereby reducing the region of atomic scale refinement. Such multiscale modeling strategies can be divided into two broad classifications: concurrent multiscale methods that directly incorporate an atomistic domain within a continuum domain and sequential multiscale methods that extract an averaged response from the atomistic simulation for later use as a constitutive model in a continuum analysis.